# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'Miao Du.'
'Jian-Hua Guo.'
'Xiu-Juan Jiang.'
'Jin-Shan Li.'
'Xiu-Guang Wang.'
'Su-Zhen Zhang.'

_publ_contact_author_name        'Miao Du'
_publ_contact_author_email       DUMIAO@PUBLIC.TPT.TJ.CN

_publ_section_title              
;
Structural diversity and modulation of metal-organic
coordination frameworks with a flexible V-shaped dicarboxyl building
block
;

# Attachment 'B818567K.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 706419'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H20 F6 Mn O8'
_chemical_formula_weight         545.29

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'
F F 0.0171 0.0103 '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'
Mn Mn 0.3368 0.7283 '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                   6.942(3)
_cell_length_b                   27.341(11)
_cell_length_c                   11.782(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.095(7)
_cell_angle_gamma                90.00
_cell_volume                     2236.2(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2998
_cell_measurement_theta_min      3.40
_cell_measurement_theta_max      25.29

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1108
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8481
_exptl_absorpt_correction_T_max  0.8940
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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  'Apex II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11387
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         25.03
_reflns_number_total             3952
_reflns_number_gt                2965
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Apex II'
_computing_cell_refinement       'Bruker Apex II'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0452P)²+0.4099P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3952
_refine_ls_number_parameters     312
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.0936
_refine_ls_wR_factor_gt          0.0854
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_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
Mn1 Mn 0.5000 0.0000 0.5000 0.03396(15) Uani 1 2 d S . .
Mn2 Mn 0.5000 0.5000 0.5000 0.03461(15) Uani 1 2 d S . .
O1 O 0.3263(2) 0.06563(6) 0.53120(16) 0.0461(5) Uani 1 1 d . . .
O2 O 0.0773(2) 0.04091(6) 0.63449(15) 0.0426(4) Uani 1 1 d . . .
O3 O 0.3097(2) 0.43885(6) 0.47136(16) 0.0483(5) Uani 1 1 d . . .
O4 O 0.0784(2) 0.46707(6) 0.35746(15) 0.0421(4) Uani 1 1 d . . .
O5 O 0.6926(3) 0.01524(8) 0.63882(16) 0.0590(5) Uani 1 1 d . . .
H5A H 0.8066 0.0257 0.6287 0.089 Uiso 1 1 d R . .
H5B H 0.6387 0.0246 0.6998 0.089 Uiso 1 1 d R . .
O6 O 0.6954(3) 0.03773(6) 0.38753(17) 0.0609(6) Uani 1 1 d . . .
H6A H 0.7863 0.0181 0.3714 0.091 Uiso 1 1 d R . .
O7 O 0.3203(3) 0.52075(8) 0.64252(16) 0.0654(6) Uani 1 1 d . . .
H7A H 0.1982 0.5228 0.6392 0.098 Uiso 1 1 d R . .
H7B H 0.3731 0.5352 0.6984 0.098 Uiso 1 1 d R . .
O8 O 0.3149(3) 0.54338(7) 0.39033(18) 0.0705(7) Uani 1 1 d . . .
H8A H 0.2151 0.5272 0.3717 0.106 Uiso 1 1 d R . .
F1 F -0.4580(2) 0.18954(5) 0.35675(14) 0.0582(4) Uani 1 1 d . . .
F2 F -0.5061(2) 0.26356(6) 0.30709(16) 0.0677(5) Uani 1 1 d . . .
F3 F -0.2490(2) 0.22637(6) 0.25495(13) 0.0572(4) Uani 1 1 d . . .
F4 F -0.5599(2) 0.23463(6) 0.54897(16) 0.0593(5) Uani 1 1 d . . .
F5 F -0.4910(2) 0.30887(5) 0.50923(16) 0.0653(5) Uani 1 1 d . . .
F6 F -0.3355(2) 0.27204(6) 0.64050(14) 0.0559(4) Uani 1 1 d . . .
C1 C 0.0266(3) 0.19287(8) 0.4370(2) 0.0361(6) Uani 1 1 d . . .
H1 H 0.0743 0.2135 0.3810 0.043 Uiso 1 1 calc R . .
C2 C 0.1269(3) 0.15092(8) 0.4648(2) 0.0364(6) Uani 1 1 d . . .
H2 H 0.2412 0.1438 0.4273 0.044 Uiso 1 1 calc R . .
C3 C 0.0599(3) 0.11928(8) 0.5480(2) 0.0322(5) Uani 1 1 d . . .
C4 C 0.1630(3) 0.07188(8) 0.5731(2) 0.0342(5) Uani 1 1 d . . .
C5 C -0.1069(4) 0.13204(9) 0.6051(2) 0.0455(7) Uani 1 1 d . . .
H5 H -0.1514 0.1121 0.6634 0.055 Uiso 1 1 calc R . .
C6 C -0.2086(4) 0.17371(9) 0.5771(2) 0.0445(6) Uani 1 1 d . . .
H6 H -0.3211 0.1812 0.6162 0.053 Uiso 1 1 calc R . .
C7 C -0.1455(3) 0.20467(8) 0.4917(2) 0.0316(5) Uani 1 1 d . . .
C8 C -0.2615(3) 0.24936(8) 0.4494(2) 0.0332(5) Uani 1 1 d . . .
C9 C -0.3697(4) 0.23246(9) 0.3416(2) 0.0450(7) Uani 1 1 d . . .
C10 C -0.4132(3) 0.26610(9) 0.5376(3) 0.0447(7) Uani 1 1 d . . .
C11 C -0.1345(3) 0.29486(8) 0.4273(2) 0.0323(5) Uani 1 1 d . . .
C12 C -0.1633(4) 0.32693(9) 0.3374(2) 0.0433(6) Uani 1 1 d . . .
H12 H -0.2499 0.3188 0.2802 0.052 Uiso 1 1 calc R . .
C13 C -0.0655(4) 0.37060(9) 0.3319(2) 0.0428(6) Uani 1 1 d . . .
H13 H -0.0869 0.3915 0.2709 0.051 Uiso 1 1 calc R . .
C14 C 0.0645(3) 0.38402(8) 0.4158(2) 0.0338(5) Uani 1 1 d . . .
C15 C 0.1011(3) 0.35088(8) 0.5025(2) 0.0353(6) Uani 1 1 d . . .
H15 H 0.1934 0.3583 0.5572 0.042 Uiso 1 1 calc R . .
C16 C 0.0023(3) 0.30706(8) 0.5088(2) 0.0347(6) Uani 1 1 d . . .
H16 H 0.0276 0.2856 0.5682 0.042 Uiso 1 1 calc R . .
C17 C 0.1590(3) 0.43337(8) 0.4148(2) 0.0354(6) Uani 1 1 d . . .
C18 C 0.6812(5) 0.07893(10) 0.3192(3) 0.0692(9) Uani 1 1 d . . .
H18A H 0.6819 0.0692 0.2408 0.104 Uiso 1 1 calc R . .
H18B H 0.7885 0.1002 0.3337 0.104 Uiso 1 1 calc R . .
H18C H 0.5633 0.0958 0.3357 0.104 Uiso 1 1 calc R . .
C19 C 0.3237(5) 0.58851(11) 0.3424(4) 0.0818(11) Uani 1 1 d . . .
H19A H 0.4293 0.6064 0.3747 0.123 Uiso 1 1 calc R . .
H19B H 0.2055 0.6057 0.3566 0.123 Uiso 1 1 calc R . .
H19C H 0.3424 0.5853 0.2620 0.123 Uiso 1 1 calc R . .


_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
Mn1 O5 2.1517(18) 3_656 ?
Mn1 O5 2.1517(18) . ?
Mn1 O6 2.1601(18) 3_656 ?
Mn1 O6 2.1601(19) . ?
Mn1 O1 2.1932(17) . ?
Mn1 O1 2.1932(17) 3_656 ?
Mn2 O3 2.1569(17) . ?
Mn2 O3 2.1569(17) 3_666 ?
Mn2 O7 2.169(2) . ?
Mn2 O7 2.169(2) 3_666 ?
Mn2 O8 2.1732(18) . ?
Mn2 O8 2.1732(18) 3_666 ?
O1 C4 1.249(3) . ?
O2 C4 1.263(3) . ?
O3 C17 1.249(3) . ?
O4 C17 1.272(3) . ?
O5 H5A 0.8501 . ?
O5 H5B 0.8501 . ?
O6 C18 1.388(3) . ?
O6 H6A 0.8500 . ?
O7 H7A 0.8501 . ?
O7 H7B 0.8501 . ?
O8 C19 1.358(3) . ?
O8 H8A 0.8499 . ?
F1 C9 1.336(3) . ?
F2 C9 1.335(3) . ?
F3 C9 1.332(3) . ?
F4 C10 1.340(3) . ?
F5 C10 1.330(3) . ?
F6 C10 1.336(3) . ?
C1 C2 1.381(3) . ?
C1 C7 1.396(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.388(3) . ?
C2 H2 0.9300 . ?
C3 C5 1.385(3) . ?
C3 C4 1.510(3) . ?
C5 C6 1.380(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.387(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.545(3) . ?
C8 C9 1.546(3) . ?
C8 C11 1.547(3) . ?
C8 C10 1.550(4) . ?
C11 C12 1.389(3) . ?
C11 C16 1.390(3) . ?
C12 C13 1.375(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.389(3) . ?
C14 C17 1.500(3) . ?
C15 C16 1.383(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 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
O5 Mn1 O5 180.0 3_656 . ?
O5 Mn1 O6 89.07(8) 3_656 3_656 ?
O5 Mn1 O6 90.93(8) . 3_656 ?
O5 Mn1 O6 90.93(8) 3_656 . ?
O5 Mn1 O6 89.07(8) . . ?
O6 Mn1 O6 180.00(8) 3_656 . ?
O5 Mn1 O1 86.83(7) 3_656 . ?
O5 Mn1 O1 93.17(7) . . ?
O6 Mn1 O1 86.67(7) 3_656 . ?
O6 Mn1 O1 93.33(7) . . ?
O5 Mn1 O1 93.17(7) 3_656 3_656 ?
O5 Mn1 O1 86.83(7) . 3_656 ?
O6 Mn1 O1 93.33(7) 3_656 3_656 ?
O6 Mn1 O1 86.67(7) . 3_656 ?
O1 Mn1 O1 180.00(5) . 3_656 ?
O3 Mn2 O3 180.00(5) . 3_666 ?
O3 Mn2 O7 88.34(8) . . ?
O3 Mn2 O7 91.66(8) 3_666 . ?
O3 Mn2 O7 91.66(8) . 3_666 ?
O3 Mn2 O7 88.34(8) 3_666 3_666 ?
O7 Mn2 O7 180.000(1) . 3_666 ?
O3 Mn2 O8 88.20(7) . . ?
O3 Mn2 O8 91.80(7) 3_666 . ?
O7 Mn2 O8 88.70(9) . . ?
O7 Mn2 O8 91.30(9) 3_666 . ?
O3 Mn2 O8 91.80(7) . 3_666 ?
O3 Mn2 O8 88.20(7) 3_666 3_666 ?
O7 Mn2 O8 91.30(9) . 3_666 ?
O7 Mn2 O8 88.70(9) 3_666 3_666 ?
O8 Mn2 O8 180.00(8) . 3_666 ?
C4 O1 Mn1 132.68(16) . . ?
C17 O3 Mn2 133.55(16) . . ?
Mn1 O5 H5A 122.4 . . ?
Mn1 O5 H5B 115.3 . . ?
H5A O5 H5B 115.4 . . ?
C18 O6 Mn1 134.37(18) . . ?
C18 O6 H6A 115.8 . . ?
Mn1 O6 H6A 107.6 . . ?
Mn2 O7 H7A 123.8 . . ?
Mn2 O7 H7B 118.2 . . ?
H7A O7 H7B 115.7 . . ?
C19 O8 Mn2 135.73(18) . . ?
C19 O8 H8A 113.7 . . ?
Mn2 O8 H8A 110.5 . . ?
C2 C1 C7 120.9(2) . . ?
C2 C1 H1 119.6 . . ?
C7 C1 H1 119.6 . . ?
C1 C2 C3 121.0(2) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C5 C3 C2 117.9(2) . . ?
C5 C3 C4 121.2(2) . . ?
C2 C3 C4 120.9(2) . . ?
O1 C4 O2 124.3(2) . . ?
O1 C4 C3 118.1(2) . . ?
O2 C4 C3 117.6(2) . . ?
C6 C5 C3 121.3(2) . . ?
C6 C5 H5 119.3 . . ?
C3 C5 H5 119.3 . . ?
C5 C6 C7 121.0(2) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C1 117.8(2) . . ?
C6 C7 C8 123.5(2) . . ?
C1 C7 C8 118.6(2) . . ?
C7 C8 C9 106.32(18) . . ?
C7 C8 C11 113.18(18) . . ?
C9 C8 C11 112.2(2) . . ?
C7 C8 C10 111.8(2) . . ?
C9 C8 C10 108.0(2) . . ?
C11 C8 C10 105.27(18) . . ?
F3 C9 F2 107.0(2) . . ?
F3 C9 F1 106.4(2) . . ?
F2 C9 F1 105.94(19) . . ?
F3 C9 C8 111.22(19) . . ?
F2 C9 C8 113.8(2) . . ?
F1 C9 C8 112.0(2) . . ?
F5 C10 F6 106.5(2) . . ?
F5 C10 F4 106.3(2) . . ?
F6 C10 F4 107.0(2) . . ?
F5 C10 C8 111.5(2) . . ?
F6 C10 C8 111.76(19) . . ?
F4 C10 C8 113.3(2) . . ?
C12 C11 C16 118.2(2) . . ?
C12 C11 C8 123.7(2) . . ?
C16 C11 C8 117.7(2) . . ?
C13 C12 C11 120.9(2) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 121.1(2) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C15 118.0(2) . . ?
C13 C14 C17 121.1(2) . . ?
C15 C14 C17 120.9(2) . . ?
C16 C15 C14 121.0(2) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C11 120.6(2) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
O3 C17 O4 124.3(2) . . ?
O3 C17 C14 118.0(2) . . ?
O4 C17 C14 117.6(2) . . ?
O6 C18 H18A 109.5 . . ?
O6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O8 C19 H19A 109.5 . . ?
O8 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O8 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Mn1 O1 C4 74.3(2) 3_656 . . . ?
O5 Mn1 O1 C4 -105.7(2) . . . . ?
O6 Mn1 O1 C4 -15.0(2) 3_656 . . . ?
O6 Mn1 O1 C4 165.0(2) . . . . ?
O7 Mn2 O3 C17 88.6(2) . . . . ?
O7 Mn2 O3 C17 -91.4(2) 3_666 . . . ?
O8 Mn2 O3 C17 -0.1(2) . . . . ?
O8 Mn2 O3 C17 179.9(2) 3_666 . . . ?
O5 Mn1 O6 C18 61.7(3) 3_656 . . . ?
O5 Mn1 O6 C18 -118.3(3) . . . . ?
O1 Mn1 O6 C18 -25.2(3) . . . . ?
O1 Mn1 O6 C18 154.8(3) 3_656 . . . ?
O3 Mn2 O8 C19 -171.1(3) . . . . ?
O3 Mn2 O8 C19 8.9(3) 3_666 . . . ?
O7 Mn2 O8 C19 100.5(3) . . . . ?
O7 Mn2 O8 C19 -79.5(3) 3_666 . . . ?
C7 C1 C2 C3 0.0(4) . . . . ?
C1 C2 C3 C5 -2.3(4) . . . . ?
C1 C2 C3 C4 176.1(2) . . . . ?
Mn1 O1 C4 O2 18.9(4) . . . . ?
Mn1 O1 C4 C3 -160.44(16) . . . . ?
C5 C3 C4 O1 -169.9(2) . . . . ?
C2 C3 C4 O1 11.7(3) . . . . ?
C5 C3 C4 O2 10.7(3) . . . . ?
C2 C3 C4 O2 -167.6(2) . . . . ?
C2 C3 C5 C6 2.8(4) . . . . ?
C4 C3 C5 C6 -175.6(2) . . . . ?
C3 C5 C6 C7 -0.9(4) . . . . ?
C5 C6 C7 C1 -1.5(4) . . . . ?
C5 C6 C7 C8 174.5(2) . . . . ?
C2 C1 C7 C6 2.0(3) . . . . ?
C2 C1 C7 C8 -174.3(2) . . . . ?
C6 C7 C8 C9 -97.6(3) . . . . ?
C1 C7 C8 C9 78.5(3) . . . . ?
C6 C7 C8 C11 138.8(2) . . . . ?
C1 C7 C8 C11 -45.2(3) . . . . ?
C6 C7 C8 C10 20.1(3) . . . . ?
C1 C7 C8 C10 -163.9(2) . . . . ?
C7 C8 C9 F3 -71.7(2) . . . . ?
C11 C8 C9 F3 52.6(3) . . . . ?
C10 C8 C9 F3 168.2(2) . . . . ?
C7 C8 C9 F2 167.4(2) . . . . ?
C11 C8 C9 F2 -68.4(3) . . . . ?
C10 C8 C9 F2 47.2(3) . . . . ?
C7 C8 C9 F1 47.2(3) . . . . ?
C11 C8 C9 F1 171.5(2) . . . . ?
C10 C8 C9 F1 -72.9(3) . . . . ?
C7 C8 C10 F5 170.03(19) . . . . ?
C9 C8 C10 F5 -73.3(2) . . . . ?
C11 C8 C10 F5 46.7(3) . . . . ?
C7 C8 C10 F6 50.9(3) . . . . ?
C9 C8 C10 F6 167.59(19) . . . . ?
C11 C8 C10 F6 -72.4(2) . . . . ?
C7 C8 C10 F4 -70.1(3) . . . . ?
C9 C8 C10 F4 46.6(3) . . . . ?
C11 C8 C10 F4 166.7(2) . . . . ?
C7 C8 C11 C12 141.8(2) . . . . ?
C9 C8 C11 C12 21.4(3) . . . . ?
C10 C8 C11 C12 -95.8(3) . . . . ?
C7 C8 C11 C16 -45.4(3) . . . . ?
C9 C8 C11 C16 -165.8(2) . . . . ?
C10 C8 C11 C16 77.0(2) . . . . ?
C16 C11 C12 C13 -2.9(4) . . . . ?
C8 C11 C12 C13 169.9(2) . . . . ?
C11 C12 C13 C14 -0.1(4) . . . . ?
C12 C13 C14 C15 3.4(4) . . . . ?
C12 C13 C14 C17 -174.9(2) . . . . ?
C13 C14 C15 C16 -3.8(4) . . . . ?
C17 C14 C15 C16 174.5(2) . . . . ?
C14 C15 C16 C11 0.9(4) . . . . ?
C12 C11 C16 C15 2.5(3) . . . . ?
C8 C11 C16 C15 -170.7(2) . . . . ?
Mn2 O3 C17 O4 -1.0(4) . . . . ?
Mn2 O3 C17 C14 -179.91(16) . . . . ?
C13 C14 C17 O3 -160.7(2) . . . . ?
C15 C14 C17 O3 21.0(3) . . . . ?
C13 C14 C17 O4 20.3(3) . . . . ?
C15 C14 C17 O4 -158.0(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.061

#===END

data_2
_database_code_depnum_ccdc_archive 'CCDC 706420'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H20 Co F6 O8'
_chemical_formula_weight         549.28

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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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                   6.877(5)
_cell_length_b                   27.252(18)
_cell_length_c                   11.664(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.052(3)
_cell_angle_gamma                90.00
_cell_volume                     2186(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2162
_cell_measurement_theta_min      3.44
_cell_measurement_theta_max      23.03

_exptl_crystal_description       Block
_exptl_crystal_colour            Pink
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1116
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8501
_exptl_absorpt_correction_T_max  0.9000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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  'Apex II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11107
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         25.03
_reflns_number_total             3844
_reflns_number_gt                2495
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Apex II'
_computing_cell_refinement       'Bruker Apex II'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0418P)²+0.1415P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3844
_refine_ls_number_parameters     312
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0967
_refine_ls_wR_factor_gt          0.0836
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
Co1 Co 0.5000 0.0000 0.5000 0.02925(17) Uani 1 2 d S . .
Co2 Co 0.5000 0.5000 0.5000 0.02983(17) Uani 1 2 d S . .
F1 F 1.5149(3) 0.26390(7) 0.3114(2) 0.0589(6) Uani 1 1 d . . .
F2 F 1.4649(3) 0.18931(7) 0.36038(18) 0.0505(6) Uani 1 1 d . . .
F3 F 1.2548(3) 0.22653(8) 0.25672(17) 0.0504(5) Uani 1 1 d . . .
F4 F 1.5653(3) 0.23436(7) 0.55537(19) 0.0527(6) Uani 1 1 d . . .
F5 F 1.3380(3) 0.27192(7) 0.64728(18) 0.0503(6) Uani 1 1 d . . .
F6 F 1.4965(3) 0.30918(7) 0.5159(2) 0.0588(6) Uani 1 1 d . . .
O1 O 0.9264(3) 0.03835(7) 0.63395(19) 0.0369(6) Uani 1 1 d . . .
O2 O 0.6733(3) 0.06372(7) 0.5300(2) 0.0408(6) Uani 1 1 d . . .
O3 O 0.6870(3) 0.44023(8) 0.4716(2) 0.0423(6) Uani 1 1 d . . .
O4 O 0.9253(3) 0.46897(7) 0.35933(19) 0.0360(6) Uani 1 1 d . . .
O5 O 0.3190(3) 0.01427(9) 0.6360(2) 0.0543(7) Uani 1 1 d . . .
H5A H 0.1997 0.0207 0.6246 0.081 Uiso 1 1 d R . .
H5B H 0.3668 0.0243 0.6990 0.081 Uiso 1 1 d R . .
O6 O 0.3091(3) 0.03829(8) 0.3961(2) 0.0535(7) Uani 1 1 d . . .
H6A H 0.2272 0.0183 0.3681 0.080 Uiso 1 1 d R . .
O7 O 0.6709(3) 0.51841(10) 0.6394(2) 0.0620(8) Uani 1 1 d . . .
H7A H 0.7935 0.5217 0.6346 0.093 Uiso 1 1 d R . .
H7B H 0.6166 0.5315 0.6973 0.093 Uiso 1 1 d R . .
O8 O 0.6816(4) 0.54275(9) 0.3977(2) 0.0620(8) Uani 1 1 d . . .
H8A H 0.7715 0.5233 0.3768 0.093 Uiso 1 1 d R . .
C1 C 0.8378(5) 0.06995(11) 0.5724(3) 0.0310(8) Uani 1 1 d . . .
C2 C 0.9415(4) 0.11793(11) 0.5497(3) 0.0276(7) Uani 1 1 d . . .
C3 C 0.8745(4) 0.14985(11) 0.4654(3) 0.0322(8) Uani 1 1 d . . .
H3 H 0.7604 0.1425 0.4264 0.039 Uiso 1 1 calc R . .
C4 C 0.9741(4) 0.19222(11) 0.4387(3) 0.0321(8) Uani 1 1 d . . .
H4 H 0.9263 0.2130 0.3820 0.039 Uiso 1 1 calc R . .
C5 C 1.1458(4) 0.20437(10) 0.4959(3) 0.0264(7) Uani 1 1 d . . .
C6 C 1.2100(5) 0.17318(11) 0.5819(3) 0.0390(9) Uani 1 1 d . . .
H6 H 1.3231 0.1806 0.6219 0.047 Uiso 1 1 calc R . .
C7 C 1.1071(5) 0.13103(11) 0.6088(3) 0.0395(9) Uani 1 1 d . . .
H7 H 1.1508 0.1111 0.6681 0.047 Uiso 1 1 calc R . .
C8 C 1.2651(4) 0.24936(11) 0.4536(3) 0.0290(7) Uani 1 1 d . . .
C9 C 1.4172(5) 0.26611(12) 0.5437(3) 0.0397(9) Uani 1 1 d . . .
C10 C 1.3754(5) 0.23264(12) 0.3451(3) 0.0387(9) Uani 1 1 d . . .
C11 C 1.1372(4) 0.29543(10) 0.4308(3) 0.0267(7) Uani 1 1 d . . .
C12 C 0.9989(4) 0.30796(11) 0.5128(3) 0.0315(8) Uani 1 1 d . . .
H12 H 0.9724 0.2864 0.5726 0.038 Uiso 1 1 calc R . .
C13 C 0.9000(4) 0.35229(11) 0.5064(3) 0.0307(8) Uani 1 1 d . . .
H13 H 0.8074 0.3600 0.5616 0.037 Uiso 1 1 calc R . .
C14 C 0.9378(4) 0.38525(11) 0.4183(3) 0.0287(7) Uani 1 1 d . . .
C15 C 1.0700(5) 0.37154(11) 0.3340(3) 0.0391(9) Uani 1 1 d . . .
H15 H 1.0927 0.3925 0.2724 0.047 Uiso 1 1 calc R . .
C16 C 1.1683(5) 0.32741(11) 0.3400(3) 0.0391(9) Uani 1 1 d . . .
H16 H 1.2562 0.3190 0.2827 0.047 Uiso 1 1 calc R . .
C17 C 0.8419(5) 0.43497(11) 0.4166(3) 0.0307(8) Uani 1 1 d . . .
C18 C 0.3375(6) 0.07846(13) 0.3231(4) 0.0595(12) Uani 1 1 d . . .
H18A H 0.4533 0.0957 0.3452 0.089 Uiso 1 1 calc R . .
H18B H 0.2279 0.1002 0.3283 0.089 Uiso 1 1 calc R . .
H18C H 0.3506 0.0671 0.2456 0.089 Uiso 1 1 calc R . .
C19 C 0.6594(6) 0.58676(14) 0.3440(4) 0.0716(14) Uani 1 1 d . . .
H19A H 0.6450 0.5815 0.2631 0.107 Uiso 1 1 calc R . .
H19B H 0.7717 0.6068 0.3579 0.107 Uiso 1 1 calc R . .
H19C H 0.5458 0.6030 0.3732 0.107 Uiso 1 1 calc R . .


_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
Co1 O5 2.054(3) . ?
Co1 O5 2.054(3) 3_656 ?
Co1 O6 2.069(2) . ?
Co1 O6 2.069(2) 3_656 ?
Co1 O2 2.135(2) 3_656 ?
Co1 O2 2.135(2) . ?
Co2 O7 2.068(3) 3_666 ?
Co2 O7 2.068(3) . ?
Co2 O8 2.083(2) 3_666 ?
Co2 O8 2.083(2) . ?
Co2 O3 2.102(2) 3_666 ?
Co2 O3 2.102(2) . ?
F1 C10 1.342(4) . ?
F2 C10 1.343(3) . ?
F3 C10 1.334(4) . ?
F4 C9 1.343(4) . ?
F5 C9 1.335(4) . ?
F6 C9 1.334(4) . ?
O1 C1 1.276(4) . ?
O2 C1 1.246(4) . ?
O3 C17 1.252(4) . ?
O4 C17 1.278(4) . ?
O5 H5A 0.8500 . ?
O5 H5B 0.8501 . ?
O6 C18 1.401(4) . ?
O6 H6A 0.8500 . ?
O7 H7A 0.8500 . ?
O7 H7B 0.8500 . ?
O8 C19 1.362(4) . ?
O8 H8A 0.8499 . ?
C1 C2 1.512(4) . ?
C2 C7 1.378(4) . ?
C2 C3 1.391(4) . ?
C3 C4 1.378(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.396(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(4) . ?
C5 C8 1.555(4) . ?
C6 C7 1.385(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C10 1.544(5) . ?
C8 C9 1.551(5) . ?
C8 C11 1.556(4) . ?
C11 C16 1.389(4) . ?
C11 C12 1.391(4) . ?
C12 C13 1.388(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.389(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.390(4) . ?
C14 C17 1.507(4) . ?
C15 C16 1.381(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 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
O5 Co1 O5 180.0 . 3_656 ?
O5 Co1 O6 88.43(11) . . ?
O5 Co1 O6 91.57(11) 3_656 . ?
O5 Co1 O6 91.57(11) . 3_656 ?
O5 Co1 O6 88.43(11) 3_656 3_656 ?
O6 Co1 O6 180.00(14) . 3_656 ?
O5 Co1 O2 86.69(10) . 3_656 ?
O5 Co1 O2 93.31(10) 3_656 3_656 ?
O6 Co1 O2 87.70(9) . 3_656 ?
O6 Co1 O2 92.30(9) 3_656 3_656 ?
O5 Co1 O2 93.31(10) . . ?
O5 Co1 O2 86.69(10) 3_656 . ?
O6 Co1 O2 92.30(9) . . ?
O6 Co1 O2 87.70(9) 3_656 . ?
O2 Co1 O2 180.00(6) 3_656 . ?
O7 Co2 O7 180.000(1) 3_666 . ?
O7 Co2 O8 88.51(12) 3_666 3_666 ?
O7 Co2 O8 91.49(12) . 3_666 ?
O7 Co2 O8 91.49(12) 3_666 . ?
O7 Co2 O8 88.51(12) . . ?
O8 Co2 O8 180.00(11) 3_666 . ?
O7 Co2 O3 87.95(10) 3_666 3_666 ?
O7 Co2 O3 92.05(10) . 3_666 ?
O8 Co2 O3 88.65(10) 3_666 3_666 ?
O8 Co2 O3 91.35(10) . 3_666 ?
O7 Co2 O3 92.05(10) 3_666 . ?
O7 Co2 O3 87.95(10) . . ?
O8 Co2 O3 91.35(10) 3_666 . ?
O8 Co2 O3 88.65(10) . . ?
O3 Co2 O3 180.000(1) 3_666 . ?
C1 O2 Co1 133.1(2) . . ?
C17 O3 Co2 133.6(2) . . ?
Co1 O5 H5A 120.2 . . ?
Co1 O5 H5B 119.6 . . ?
H5A O5 H5B 116.3 . . ?
C18 O6 Co1 131.5(2) . . ?
C18 O6 H6A 111.1 . . ?
Co1 O6 H6A 108.8 . . ?
Co2 O7 H7A 122.5 . . ?
Co2 O7 H7B 118.5 . . ?
H7A O7 H7B 116.3 . . ?
C19 O8 Co2 133.5(2) . . ?
C19 O8 H8A 119.8 . . ?
Co2 O8 H8A 104.7 . . ?
O2 C1 O1 124.4(3) . . ?
O2 C1 C2 118.4(3) . . ?
O1 C1 C2 117.2(3) . . ?
C7 C2 C3 117.7(3) . . ?
C7 C2 C1 121.7(3) . . ?
C3 C2 C1 120.6(3) . . ?
C4 C3 C2 121.3(3) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 120.7(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 118.0(3) . . ?
C6 C5 C8 123.0(3) . . ?
C4 C5 C8 118.8(3) . . ?
C7 C6 C5 120.6(3) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C2 C7 C6 121.6(3) . . ?
C2 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C10 C8 C9 108.1(3) . . ?
C10 C8 C5 106.6(2) . . ?
C9 C8 C5 111.9(3) . . ?
C10 C8 C11 112.1(3) . . ?
C9 C8 C11 105.1(2) . . ?
C5 C8 C11 113.1(2) . . ?
F6 C9 F5 106.4(3) . . ?
F6 C9 F4 106.3(3) . . ?
F5 C9 F4 107.1(3) . . ?
F6 C9 C8 111.7(3) . . ?
F5 C9 C8 111.9(3) . . ?
F4 C9 C8 113.0(3) . . ?
F3 C10 F1 107.3(3) . . ?
F3 C10 F2 106.1(3) . . ?
F1 C10 F2 105.6(3) . . ?
F3 C10 C8 111.4(3) . . ?
F1 C10 C8 113.8(3) . . ?
F2 C10 C8 112.1(3) . . ?
C16 C11 C12 118.4(3) . . ?
C16 C11 C8 123.3(3) . . ?
C12 C11 C8 117.9(3) . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 120.7(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C15 118.2(3) . . ?
C13 C14 C17 120.6(3) . . ?
C15 C14 C17 121.2(3) . . ?
C16 C15 C14 121.2(3) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C11 120.7(3) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
O3 C17 O4 124.5(3) . . ?
O3 C17 C14 117.9(3) . . ?
O4 C17 C14 117.5(3) . . ?
O6 C18 H18A 109.5 . . ?
O6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O8 C19 H19A 109.5 . . ?
O8 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O8 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Co1 O2 C1 104.1(3) . . . . ?
O5 Co1 O2 C1 -75.9(3) 3_656 . . . ?
O6 Co1 O2 C1 -167.3(3) . . . . ?
O6 Co1 O2 C1 12.7(3) 3_656 . . . ?
O7 Co2 O3 C17 92.2(3) 3_666 . . . ?
O7 Co2 O3 C17 -87.8(3) . . . . ?
O8 Co2 O3 C17 -179.2(3) 3_666 . . . ?
O8 Co2 O3 C17 0.8(3) . . . . ?
O5 Co1 O6 C18 124.5(3) . . . . ?
O5 Co1 O6 C18 -55.5(3) 3_656 . . . ?
O2 Co1 O6 C18 -148.8(3) 3_656 . . . ?
O2 Co1 O6 C18 31.2(3) . . . . ?
O7 Co2 O8 C19 71.5(4) 3_666 . . . ?
O7 Co2 O8 C19 -108.5(4) . . . . ?
O3 Co2 O8 C19 -16.4(4) 3_666 . . . ?
O3 Co2 O8 C19 163.6(4) . . . . ?
Co1 O2 C1 O1 -17.3(5) . . . . ?
Co1 O2 C1 C2 162.4(2) . . . . ?
O2 C1 C2 C7 168.7(3) . . . . ?
O1 C1 C2 C7 -11.6(5) . . . . ?
O2 C1 C2 C3 -13.0(5) . . . . ?
O1 C1 C2 C3 166.7(3) . . . . ?
C7 C2 C3 C4 2.4(5) . . . . ?
C1 C2 C3 C4 -175.9(3) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
C3 C4 C5 C6 -1.6(5) . . . . ?
C3 C4 C5 C8 173.2(3) . . . . ?
C4 C5 C6 C7 0.8(5) . . . . ?
C8 C5 C6 C7 -173.8(3) . . . . ?
C3 C2 C7 C6 -3.3(5) . . . . ?
C1 C2 C7 C6 175.1(3) . . . . ?
C5 C6 C7 C2 1.7(5) . . . . ?
C6 C5 C8 C10 97.2(4) . . . . ?
C4 C5 C8 C10 -77.4(3) . . . . ?
C6 C5 C8 C9 -20.8(4) . . . . ?
C4 C5 C8 C9 164.6(3) . . . . ?
C6 C5 C8 C11 -139.2(3) . . . . ?
C4 C5 C8 C11 46.2(4) . . . . ?
C10 C8 C9 F6 73.2(3) . . . . ?
C5 C8 C9 F6 -169.7(3) . . . . ?
C11 C8 C9 F6 -46.6(4) . . . . ?
C10 C8 C9 F5 -167.6(3) . . . . ?
C5 C8 C9 F5 -50.5(3) . . . . ?
C11 C8 C9 F5 72.6(3) . . . . ?
C10 C8 C9 F4 -46.7(4) . . . . ?
C5 C8 C9 F4 70.5(4) . . . . ?
C11 C8 C9 F4 -166.5(3) . . . . ?
C9 C8 C10 F3 -168.2(3) . . . . ?
C5 C8 C10 F3 71.3(3) . . . . ?
C11 C8 C10 F3 -52.9(3) . . . . ?
C9 C8 C10 F1 -46.7(4) . . . . ?
C5 C8 C10 F1 -167.2(3) . . . . ?
C11 C8 C10 F1 68.6(4) . . . . ?
C9 C8 C10 F2 73.0(3) . . . . ?
C5 C8 C10 F2 -47.4(3) . . . . ?
C11 C8 C10 F2 -171.6(3) . . . . ?
C10 C8 C11 C16 -21.1(4) . . . . ?
C9 C8 C11 C16 96.1(4) . . . . ?
C5 C8 C11 C16 -141.6(3) . . . . ?
C10 C8 C11 C12 166.3(3) . . . . ?
C9 C8 C11 C12 -76.6(3) . . . . ?
C5 C8 C11 C12 45.8(4) . . . . ?
C16 C11 C12 C13 -2.5(5) . . . . ?
C8 C11 C12 C13 170.5(3) . . . . ?
C11 C12 C13 C14 -0.4(5) . . . . ?
C12 C13 C14 C15 3.2(5) . . . . ?
C12 C13 C14 C17 -175.2(3) . . . . ?
C13 C14 C15 C16 -3.0(5) . . . . ?
C17 C14 C15 C16 175.3(3) . . . . ?
C14 C15 C16 C11 0.1(5) . . . . ?
C12 C11 C16 C15 2.7(5) . . . . ?
C8 C11 C16 C15 -169.9(3) . . . . ?
Co2 O3 C17 O4 -0.7(5) . . . . ?
Co2 O3 C17 C14 178.9(2) . . . . ?
C13 C14 C17 O3 -22.4(4) . . . . ?
C15 C14 C17 O3 159.3(3) . . . . ?
C13 C14 C17 O4 157.2(3) . . . . ?
C15 C14 C17 O4 -21.1(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.060

#===END

data_3
_database_code_depnum_ccdc_archive 'CCDC 706421'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H20 F6 Ni O8'
_chemical_formula_weight         549.06

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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                   6.8247(5)
_cell_length_b                   27.1975(19)
_cell_length_c                   11.5922(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.0350(10)
_cell_angle_gamma                90.00
_cell_volume                     2151.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5003
_cell_measurement_theta_min      3.46
_cell_measurement_theta_max      27.85

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            GREEN
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8310
_exptl_absorpt_correction_T_max  0.8782
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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  'APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10888
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         25.01
_reflns_number_total             3778
_reflns_number_gt                2902
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0371P)²+2.4331P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3778
_refine_ls_number_parameters     312
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0929
_refine_ls_wR_factor_gt          0.0852
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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
Ni1 Ni 0.5000 0.0000 0.5000 0.02888(14) Uani 1 2 d S . .
Ni2 Ni 0.5000 0.5000 0.5000 0.02885(14) Uani 1 2 d S . .
F1 F -0.5556(3) 0.26598(7) 0.55629(19) 0.0517(5) Uani 1 1 d . . .
F2 F -0.3280(3) 0.22802(7) 0.64825(17) 0.0493(5) Uani 1 1 d . . .
F3 F -0.4879(3) 0.19107(7) 0.5166(2) 0.0580(6) Uani 1 1 d . . .
F4 F -0.5057(3) 0.23630(7) 0.31186(19) 0.0580(6) Uani 1 1 d . . .
F5 F -0.4541(3) 0.31075(6) 0.36019(17) 0.0504(5) Uani 1 1 d . . .
F6 F -0.2437(3) 0.27330(8) 0.25643(16) 0.0518(5) Uani 1 1 d . . .
O1 O 0.3214(3) 0.05933(7) 0.4721(2) 0.0443(6) Uani 1 1 d . . .
O2 O 0.0805(3) 0.03096(7) 0.36030(18) 0.0390(5) Uani 1 1 d . . .
O3 O 0.3350(3) 0.43693(7) 0.5278(2) 0.0448(6) Uani 1 1 d . . .
O4 O 0.0802(3) 0.46176(7) 0.63269(18) 0.0383(5) Uani 1 1 d . . .
O5 O 0.6717(4) 0.01843(12) 0.3630(2) 0.0753(9) Uani 1 1 d . . .
H5A H 0.7933 0.0252 0.3645 0.113 Uiso 1 1 d R . .
H5B H 0.6247 0.0336 0.3051 0.113 Uiso 1 1 d R . .
O6 O 0.6744(4) 0.04162(8) 0.6036(3) 0.0768(10) Uani 1 1 d . . .
H6' H 0.7750 0.0243 0.6185 0.115 Uiso 1 1 d R . .
O7 O 0.3172(3) 0.51466(11) 0.3658(2) 0.0662(8) Uani 1 1 d . . .
H7A H 0.3698 0.5244 0.3034 0.099 Uiso 1 1 d R . .
H7B H 0.2050 0.5263 0.3822 0.099 Uiso 1 1 d R . .
O8 O 0.3142(4) 0.53739(8) 0.6049(2) 0.0621(8) Uani 1 1 d . . .
H8' H 0.2206 0.5185 0.6244 0.093 Uiso 1 1 d R . .
C1 C 0.0713(4) 0.11467(10) 0.4192(3) 0.0305(6) Uani 1 1 d . . .
C2 C -0.0611(5) 0.12828(11) 0.3337(3) 0.0399(8) Uani 1 1 d . . .
H2 H -0.0841 0.1073 0.2718 0.048 Uiso 1 1 calc R . .
C3 C -0.1585(5) 0.17255(11) 0.3396(3) 0.0406(8) Uani 1 1 d . . .
H3 H -0.2460 0.1812 0.2815 0.049 Uiso 1 1 calc R . .
C4 C -0.1274(4) 0.20442(9) 0.4313(2) 0.0276(6) Uani 1 1 d . . .
C5 C 0.0120(4) 0.19165(10) 0.5137(3) 0.0318(7) Uani 1 1 d . . .
H5 H 0.0395 0.2132 0.5739 0.038 Uiso 1 1 calc R . .
C6 C 0.1097(4) 0.14732(10) 0.5070(3) 0.0330(7) Uani 1 1 d . . .
H6 H 0.2027 0.1394 0.5626 0.040 Uiso 1 1 calc R . .
C7 C 0.1655(4) 0.06469(10) 0.4174(2) 0.0314(6) Uani 1 1 d . . .
C8 C -0.2544(4) 0.25044(10) 0.4544(3) 0.0296(6) Uani 1 1 d . . .
C9 C -0.4080(4) 0.23412(11) 0.5442(3) 0.0388(8) Uani 1 1 d . . .
C10 C -0.3656(5) 0.26753(11) 0.3450(3) 0.0389(7) Uani 1 1 d . . .
C11 C -0.1350(4) 0.29544(10) 0.4966(2) 0.0288(6) Uani 1 1 d . . .
C12 C -0.1978(5) 0.32628(11) 0.5837(3) 0.0419(8) Uani 1 1 d . . .
H12 H -0.3101 0.3182 0.6250 0.050 Uiso 1 1 calc R . .
C13 C -0.0971(5) 0.36884(11) 0.6108(3) 0.0409(8) Uani 1 1 d . . .
H13 H -0.1412 0.3888 0.6706 0.049 Uiso 1 1 calc R . .
C14 C 0.0695(4) 0.38209(10) 0.5494(2) 0.0310(6) Uani 1 1 d . . .
C15 C 0.1365(4) 0.35037(10) 0.4646(3) 0.0345(7) Uani 1 1 d . . .
H15 H 0.2503 0.3581 0.4244 0.041 Uiso 1 1 calc R . .
C16 C 0.0373(4) 0.30761(10) 0.4387(3) 0.0331(7) Uani 1 1 d . . .
H16 H 0.0858 0.2867 0.3820 0.040 Uiso 1 1 calc R . .
C17 C 0.1699(4) 0.43051(10) 0.5717(3) 0.0316(6) Uani 1 1 d . . .
C18 C 0.6585(6) 0.08653(14) 0.6501(4) 0.0705(13) Uani 1 1 d . . .
H18A H 0.5552 0.1042 0.6123 0.106 Uiso 1 1 calc R . .
H18B H 0.7798 0.1039 0.6406 0.106 Uiso 1 1 calc R . .
H18C H 0.6293 0.0836 0.7308 0.106 Uiso 1 1 calc R . .
C19 C 0.3396(6) 0.57826(13) 0.6728(4) 0.0640(11) Uani 1 1 d . . .
H19A H 0.4581 0.5948 0.6508 0.096 Uiso 1 1 calc R . .
H19B H 0.3482 0.5685 0.7522 0.096 Uiso 1 1 calc R . .
H19C H 0.2303 0.6001 0.6628 0.096 Uiso 1 1 calc R . .


_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
Ni1 O6 2.034(2) 3_656 ?
Ni1 O6 2.034(2) . ?
Ni1 O5 2.037(2) . ?
Ni1 O5 2.037(2) 3_656 ?
Ni1 O1 2.0478(19) . ?
Ni1 O1 2.0478(19) 3_656 ?
Ni2 O8 2.030(2) 3_666 ?
Ni2 O8 2.030(2) . ?
Ni2 O7 2.033(2) 3_666 ?
Ni2 O7 2.033(2) . ?
Ni2 O3 2.077(2) 3_666 ?
Ni2 O3 2.077(2) . ?
F1 C9 1.337(4) . ?
F2 C9 1.334(4) . ?
F3 C9 1.330(3) . ?
F4 C10 1.335(4) . ?
F5 C10 1.333(3) . ?
F6 C10 1.331(4) . ?
O1 C7 1.247(3) . ?
O2 C7 1.271(3) . ?
O3 C17 1.249(3) . ?
O4 C17 1.264(3) . ?
O5 H5A 0.8500 . ?
O5 H5B 0.8499 . ?
O6 C18 1.340(4) . ?
O6 H6' 0.8499 . ?
O7 H7A 0.8500 . ?
O7 H7B 0.8501 . ?
O8 C19 1.373(4) . ?
O8 H8' 0.8500 . ?
C1 C6 1.376(4) . ?
C1 C2 1.391(4) . ?
C1 C7 1.504(4) . ?
C2 C3 1.377(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.388(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(4) . ?
C4 C8 1.546(4) . ?
C5 C6 1.380(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C8 C9 1.542(4) . ?
C8 C11 1.549(4) . ?
C8 C10 1.549(4) . ?
C11 C12 1.381(4) . ?
C11 C16 1.394(4) . ?
C12 C13 1.382(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.389(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.386(4) . ?
C14 C17 1.507(4) . ?
C15 C16 1.379(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 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
O6 Ni1 O6 180.00(16) 3_656 . ?
O6 Ni1 O5 90.77(13) 3_656 . ?
O6 Ni1 O5 89.23(13) . . ?
O6 Ni1 O5 89.23(13) 3_656 3_656 ?
O6 Ni1 O5 90.77(13) . 3_656 ?
O5 Ni1 O5 180.00(18) . 3_656 ?
O6 Ni1 O1 89.85(9) 3_656 . ?
O6 Ni1 O1 90.15(9) . . ?
O5 Ni1 O1 91.47(11) . . ?
O5 Ni1 O1 88.53(11) 3_656 . ?
O6 Ni1 O1 90.15(9) 3_656 3_656 ?
O6 Ni1 O1 89.85(9) . 3_656 ?
O5 Ni1 O1 88.53(11) . 3_656 ?
O5 Ni1 O1 91.47(11) 3_656 3_656 ?
O1 Ni1 O1 180.00(7) . 3_656 ?
O8 Ni2 O8 180.000(1) 3_666 . ?
O8 Ni2 O7 88.67(11) 3_666 3_666 ?
O8 Ni2 O7 91.33(11) . 3_666 ?
O8 Ni2 O7 91.33(11) 3_666 . ?
O8 Ni2 O7 88.67(11) . . ?
O7 Ni2 O7 180.000(1) 3_666 . ?
O8 Ni2 O3 88.96(8) 3_666 3_666 ?
O8 Ni2 O3 91.04(8) . 3_666 ?
O7 Ni2 O3 87.02(11) 3_666 3_666 ?
O7 Ni2 O3 92.98(10) . 3_666 ?
O8 Ni2 O3 91.04(8) 3_666 . ?
O8 Ni2 O3 88.96(8) . . ?
O7 Ni2 O3 92.98(10) 3_666 . ?
O7 Ni2 O3 87.02(11) . . ?
O3 Ni2 O3 180.0 3_666 . ?
C7 O1 Ni1 132.85(19) . . ?
C17 O3 Ni2 131.91(19) . . ?
Ni1 O5 H5A 126.7 . . ?
Ni1 O5 H5B 121.1 . . ?
H5A O5 H5B 106.3 . . ?
C18 O6 Ni1 134.3(2) . . ?
C18 O6 H6' 119.2 . . ?
Ni1 O6 H6' 106.6 . . ?
Ni2 O7 H7A 116.9 . . ?
Ni2 O7 H7B 117.0 . . ?
H7A O7 H7B 117.0 . . ?
C19 O8 Ni2 132.1(2) . . ?
C19 O8 H8' 115.5 . . ?
Ni2 O8 H8' 109.1 . . ?
C6 C1 C2 118.6(3) . . ?
C6 C1 C7 120.8(3) . . ?
C2 C1 C7 120.5(3) . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 120.7(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 118.3(2) . . ?
C3 C4 C8 123.6(2) . . ?
C5 C4 C8 117.8(2) . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C1 C6 C5 120.9(3) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
O1 C7 O2 124.7(3) . . ?
O1 C7 C1 117.6(3) . . ?
O2 C7 C1 117.7(2) . . ?
C9 C8 C4 105.4(2) . . ?
C9 C8 C11 111.9(2) . . ?
C4 C8 C11 113.5(2) . . ?
C9 C8 C10 107.8(2) . . ?
C4 C8 C10 112.0(2) . . ?
C11 C8 C10 106.2(2) . . ?
F3 C9 F2 106.0(3) . . ?
F3 C9 F1 106.7(2) . . ?
F2 C9 F1 107.1(3) . . ?
F3 C9 C8 111.7(3) . . ?
F2 C9 C8 111.6(2) . . ?
F1 C9 C8 113.4(2) . . ?
F6 C10 F5 106.3(3) . . ?
F6 C10 F4 107.5(3) . . ?
F5 C10 F4 105.9(2) . . ?
F6 C10 C8 111.2(2) . . ?
F5 C10 C8 112.2(3) . . ?
F4 C10 C8 113.3(2) . . ?
C12 C11 C16 118.0(3) . . ?
C12 C11 C8 123.1(2) . . ?
C16 C11 C8 118.7(2) . . ?
C11 C12 C13 121.3(3) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C14 120.5(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 118.2(3) . . ?
C15 C14 C17 121.0(3) . . ?
C13 C14 C17 120.8(3) . . ?
C16 C15 C14 121.2(3) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C11 120.6(3) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
O3 C17 O4 124.8(3) . . ?
O3 C17 C14 117.6(3) . . ?
O4 C17 C14 117.6(3) . . ?
O6 C18 H18A 109.5 . . ?
O6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O8 C19 H19A 109.5 . . ?
O8 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O8 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 Ni1 O1 C7 3.0(3) 3_656 . . . ?
O6 Ni1 O1 C7 -177.0(3) . . . . ?
O5 Ni1 O1 C7 93.7(3) . . . . ?
O5 Ni1 O1 C7 -86.3(3) 3_656 . . . ?
O8 Ni2 O3 C17 -167.3(3) 3_666 . . . ?
O8 Ni2 O3 C17 12.7(3) . . . . ?
O7 Ni2 O3 C17 104.0(3) 3_666 . . . ?
O7 Ni2 O3 C17 -76.0(3) . . . . ?
O5 Ni1 O6 C18 101.7(4) . . . . ?
O5 Ni1 O6 C18 -78.3(4) 3_656 . . . ?
O1 Ni1 O6 C18 10.3(4) . . . . ?
O1 Ni1 O6 C18 -169.7(4) 3_656 . . . ?
O7 Ni2 O8 C19 59.8(4) 3_666 . . . ?
O7 Ni2 O8 C19 -120.2(4) . . . . ?
O3 Ni2 O8 C19 -27.2(4) 3_666 . . . ?
O3 Ni2 O8 C19 152.8(4) . . . . ?
C6 C1 C2 C3 -3.0(5) . . . . ?
C7 C1 C2 C3 175.2(3) . . . . ?
C1 C2 C3 C4 -0.3(5) . . . . ?
C2 C3 C4 C5 3.3(5) . . . . ?
C2 C3 C4 C8 -169.7(3) . . . . ?
C3 C4 C5 C6 -3.0(4) . . . . ?
C8 C4 C5 C6 170.4(3) . . . . ?
C2 C1 C6 C5 3.3(5) . . . . ?
C7 C1 C6 C5 -174.9(3) . . . . ?
C4 C5 C6 C1 -0.3(5) . . . . ?
Ni1 O1 C7 O2 -1.7(5) . . . . ?
Ni1 O1 C7 C1 178.2(2) . . . . ?
C6 C1 C7 O1 -23.0(4) . . . . ?
C2 C1 C7 O1 158.9(3) . . . . ?
C6 C1 C7 O2 156.9(3) . . . . ?
C2 C1 C7 O2 -21.2(4) . . . . ?
C3 C4 C8 C9 96.2(3) . . . . ?
C5 C4 C8 C9 -76.8(3) . . . . ?
C3 C4 C8 C11 -141.1(3) . . . . ?
C5 C4 C8 C11 45.9(4) . . . . ?
C3 C4 C8 C10 -20.8(4) . . . . ?
C5 C4 C8 C10 166.2(3) . . . . ?
C4 C8 C9 F3 -46.0(3) . . . . ?
C11 C8 C9 F3 -169.8(2) . . . . ?
C10 C8 C9 F3 73.8(3) . . . . ?
C4 C8 C9 F2 72.4(3) . . . . ?
C11 C8 C9 F2 -51.4(3) . . . . ?
C10 C8 C9 F2 -167.7(2) . . . . ?
C4 C8 C9 F1 -166.6(2) . . . . ?
C11 C8 C9 F1 69.6(3) . . . . ?
C10 C8 C9 F1 -46.7(3) . . . . ?
C9 C8 C10 F6 -168.2(2) . . . . ?
C4 C8 C10 F6 -52.6(3) . . . . ?
C11 C8 C10 F6 71.8(3) . . . . ?
C9 C8 C10 F5 72.9(3) . . . . ?
C4 C8 C10 F5 -171.6(2) . . . . ?
C11 C8 C10 F5 -47.1(3) . . . . ?
C9 C8 C10 F4 -47.0(3) . . . . ?
C4 C8 C10 F4 68.6(3) . . . . ?
C11 C8 C10 F4 -167.0(2) . . . . ?
C9 C8 C11 C12 -19.3(4) . . . . ?
C4 C8 C11 C12 -138.4(3) . . . . ?
C10 C8 C11 C12 98.0(3) . . . . ?
C9 C8 C11 C16 165.4(3) . . . . ?
C4 C8 C11 C16 46.3(4) . . . . ?
C10 C8 C11 C16 -77.2(3) . . . . ?
C16 C11 C12 C13 2.0(5) . . . . ?
C8 C11 C12 C13 -173.3(3) . . . . ?
C11 C12 C13 C14 0.9(5) . . . . ?
C12 C13 C14 C15 -3.0(5) . . . . ?
C12 C13 C14 C17 174.7(3) . . . . ?
C13 C14 C15 C16 2.2(5) . . . . ?
C17 C14 C15 C16 -175.6(3) . . . . ?
C14 C15 C16 C11 0.8(5) . . . . ?
C12 C11 C16 C15 -2.9(4) . . . . ?
C8 C11 C16 C15 172.6(3) . . . . ?
Ni2 O3 C17 O4 -15.9(5) . . . . ?
Ni2 O3 C17 C14 163.5(2) . . . . ?
C15 C14 C17 O3 -13.5(4) . . . . ?
C13 C14 C17 O3 168.8(3) . . . . ?
C15 C14 C17 O4 166.0(3) . . . . ?
C13 C14 C17 O4 -11.8(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.056

#===END

data_4
_database_code_depnum_ccdc_archive 'CCDC 706422'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H10 Cu F6 O5'
_chemical_formula_weight         471.79

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'
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/c

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

_cell_length_a                   12.6969(7)
_cell_length_b                   6.9692(4)
_cell_length_c                   23.6089(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 118.499(2)
_cell_angle_gamma                90.00
_cell_volume                     1835.94(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5968
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      27.93

_exptl_crystal_description       Rod
_exptl_crystal_colour            Blue
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             940
_exptl_absorpt_coefficient_mu    1.275
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7577
_exptl_absorpt_correction_T_max  0.8680
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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  'APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8934
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         25.01
_reflns_number_total             3238
_reflns_number_gt                2813
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0333P)²+1.3375P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3238
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0245
_refine_ls_wR_factor_ref         0.0670
_refine_ls_wR_factor_gt          0.0630
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_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 0.06785(2) 1.15180(3) 0.018741(11) 0.01923(9) Uani 1 1 d . . .
O1 O 0.16103(14) 1.0125(2) 0.09970(7) 0.0351(4) Uani 1 1 d . . .
O2 O 0.04847(15) 0.7497(2) 0.06694(7) 0.0378(4) Uani 1 1 d . . .
O3 O 0.04140(15) 0.2397(2) 0.44950(9) 0.0387(4) Uani 1 1 d . . .
O4 O 0.15412(15) -0.0240(2) 0.47969(8) 0.0363(4) Uani 1 1 d . . .
O5 O 0.16393(14) 1.4175(2) 0.03996(8) 0.0372(4) Uani 1 1 d . . .
H5A H 0.1280 1.5233 0.0364 0.056 Uiso 1 1 d R . .
H5B H 0.2395 1.4166 0.0636 0.056 Uiso 1 1 d R . .
F1 F 0.59104(11) 0.2384(2) 0.39715(6) 0.0360(3) Uani 1 1 d . . .
F2 F 0.57178(12) 0.4142(2) 0.31866(7) 0.0370(3) Uani 1 1 d . . .
F3 F 0.44432(12) 0.19159(19) 0.30255(7) 0.0382(3) Uani 1 1 d . . .
F4 F 0.56904(12) 0.5138(2) 0.46703(6) 0.0375(3) Uani 1 1 d . . .
F5 F 0.60134(11) 0.6855(2) 0.40197(6) 0.0357(3) Uani 1 1 d . . .
F6 F 0.45336(12) 0.7510(2) 0.41869(7) 0.0394(3) Uani 1 1 d . . .
C1 C 0.35419(18) 0.5776(3) 0.29146(9) 0.0218(4) Uani 1 1 d . . .
C2 C 0.3837(2) 0.7562(3) 0.27737(10) 0.0296(5) Uani 1 1 d . . .
H2 H 0.4518 0.8189 0.3080 0.036 Uiso 1 1 calc R . .
C3 C 0.3130(2) 0.8424(3) 0.21828(11) 0.0310(5) Uani 1 1 d . . .
H3 H 0.3339 0.9626 0.2097 0.037 Uiso 1 1 calc R . .
C4 C 0.21151(19) 0.7513(3) 0.17191(10) 0.0243(5) Uani 1 1 d . . .
C5 C 0.18265(19) 0.5706(3) 0.18524(10) 0.0295(5) Uani 1 1 d . . .
H5 H 0.1156 0.5065 0.1542 0.035 Uiso 1 1 calc R . .
C6 C 0.2532(2) 0.4856(3) 0.24434(10) 0.0282(5) Uani 1 1 d . . .
H6 H 0.2327 0.3648 0.2528 0.034 Uiso 1 1 calc R . .
C7 C 0.13488(19) 0.8462(3) 0.10840(10) 0.0248(5) Uani 1 1 d . . .
C8 C 0.43048(18) 0.4711(3) 0.35588(9) 0.0213(4) Uani 1 1 d . . .
C9 C 0.51045(19) 0.3279(3) 0.34399(10) 0.0268(5) Uani 1 1 d . . .
C10 C 0.51416(19) 0.6071(3) 0.41107(10) 0.0263(5) Uani 1 1 d . . .
C11 C 0.34921(18) 0.3732(3) 0.37967(10) 0.0222(4) Uani 1 1 d . . .
C12 C 0.3703(2) 0.1912(3) 0.40622(11) 0.0296(5) Uani 1 1 d . . .
H12 H 0.4339 0.1192 0.4084 0.035 Uiso 1 1 calc R . .
C13 C 0.2977(2) 0.1151(3) 0.42954(11) 0.0317(5) Uani 1 1 d . . .
H13 H 0.3128 -0.0077 0.4471 0.038 Uiso 1 1 calc R . .
C14 C 0.20312(19) 0.2195(3) 0.42697(10) 0.0245(5) Uani 1 1 d . . .
C15 C 0.18142(19) 0.4024(4) 0.40043(11) 0.0299(5) Uani 1 1 d . . .
H15 H 0.1181 0.4746 0.3984 0.036 Uiso 1 1 calc R . .
C16 C 0.2537(2) 0.4773(3) 0.37700(11) 0.0288(5) Uani 1 1 d . . .
H16 H 0.2382 0.5997 0.3591 0.035 Uiso 1 1 calc R . .
C17 C 0.12738(19) 0.1385(3) 0.45408(10) 0.0253(5) Uani 1 1 d . . .


_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 O4 1.9509(15) 4_565 ?
Cu1 O1 1.9588(15) . ?
Cu1 O3 1.9630(15) 2_565 ?
Cu1 O2 1.9731(15) 3_575 ?
Cu1 O5 2.1414(16) . ?
Cu1 Cu1 2.6026(5) 3_575 ?
O1 C7 1.249(3) . ?
O2 C7 1.261(3) . ?
O2 Cu1 1.9729(15) 3_575 ?
O3 C17 1.260(3) . ?
O3 Cu1 1.9631(15) 2_545 ?
O4 C17 1.252(3) . ?
O4 Cu1 1.9509(15) 4_566 ?
O5 H5A 0.8499 . ?
O5 H5B 0.8498 . ?
F1 C9 1.336(2) . ?
F2 C9 1.330(2) . ?
F3 C9 1.334(3) . ?
F4 C10 1.332(2) . ?
F5 C10 1.340(3) . ?
F6 C10 1.329(3) . ?
C1 C2 1.385(3) . ?
C1 C6 1.390(3) . ?
C1 C8 1.548(3) . ?
C2 C3 1.385(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(3) . ?
C4 C7 1.497(3) . ?
C5 C6 1.381(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C8 C9 1.542(3) . ?
C8 C11 1.549(3) . ?
C8 C10 1.550(3) . ?
C11 C12 1.383(3) . ?
C11 C16 1.388(3) . ?
C12 C13 1.385(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.381(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.389(3) . ?
C14 C17 1.497(3) . ?
C15 C16 1.380(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?

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
O4 Cu1 O1 91.20(7) 4_565 . ?
O4 Cu1 O3 168.87(7) 4_565 2_565 ?
O1 Cu1 O3 89.41(8) . 2_565 ?
O4 Cu1 O2 89.35(8) 4_565 3_575 ?
O1 Cu1 O2 168.77(7) . 3_575 ?
O3 Cu1 O2 87.90(8) 2_565 3_575 ?
O4 Cu1 O5 96.87(7) 4_565 . ?
O1 Cu1 O5 100.88(7) . . ?
O3 Cu1 O5 93.92(7) 2_565 . ?
O2 Cu1 O5 90.18(7) 3_575 . ?
O4 Cu1 Cu1 84.16(5) 4_565 3_575 ?
O1 Cu1 Cu1 85.56(5) . 3_575 ?
O3 Cu1 Cu1 84.82(5) 2_565 3_575 ?
O2 Cu1 Cu1 83.34(5) 3_575 3_575 ?
O5 Cu1 Cu1 173.44(5) . 3_575 ?
C7 O1 Cu1 122.40(14) . . ?
C7 O2 Cu1 123.98(15) . 3_575 ?
C17 O3 Cu1 122.27(15) . 2_545 ?
C17 O4 Cu1 123.85(15) . 4_566 ?
Cu1 O5 H5A 120.6 . . ?
Cu1 O5 H5B 119.1 . . ?
H5A O5 H5B 117.1 . . ?
C2 C1 C6 118.31(19) . . ?
C2 C1 C8 123.55(18) . . ?
C6 C1 C8 118.09(19) . . ?
C3 C2 C1 120.8(2) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C4 C3 C2 120.6(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 118.9(2) . . ?
C3 C4 C7 120.3(2) . . ?
C5 C4 C7 120.8(2) . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C1 121.1(2) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
O1 C7 O2 124.6(2) . . ?
O1 C7 C4 118.6(2) . . ?
O2 C7 C4 116.8(2) . . ?
C9 C8 C1 106.81(16) . . ?
C9 C8 C11 113.04(17) . . ?
C1 C8 C11 110.78(16) . . ?
C9 C8 C10 107.58(17) . . ?
C1 C8 C10 112.89(17) . . ?
C11 C8 C10 105.82(16) . . ?
F2 C9 F3 106.90(17) . . ?
F2 C9 F1 106.43(17) . . ?
F3 C9 F1 106.77(18) . . ?
F2 C9 C8 111.52(18) . . ?
F3 C9 C8 110.83(17) . . ?
F1 C9 C8 113.99(17) . . ?
F6 C10 F4 107.27(17) . . ?
F6 C10 F5 106.97(18) . . ?
F4 C10 F5 106.05(17) . . ?
F6 C10 C8 111.44(17) . . ?
F4 C10 C8 111.05(18) . . ?
F5 C10 C8 113.67(17) . . ?
C12 C11 C16 118.44(19) . . ?
C12 C11 C8 123.35(19) . . ?
C16 C11 C8 118.13(19) . . ?
C11 C12 C13 120.6(2) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 120.7(2) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 119.0(2) . . ?
C13 C14 C17 120.4(2) . . ?
C15 C14 C17 120.6(2) . . ?
C16 C15 C14 120.1(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C11 121.2(2) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
O4 C17 O3 124.9(2) . . ?
O4 C17 C14 117.8(2) . . ?
O3 C17 C14 117.4(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Cu1 O1 C7 -82.93(18) 4_565 . . . ?
O3 Cu1 O1 C7 85.96(18) 2_565 . . . ?
O2 Cu1 O1 C7 9.8(5) 3_575 . . . ?
O5 Cu1 O1 C7 179.84(17) . . . . ?
Cu1 Cu1 O1 C7 1.11(17) 3_575 . . . ?
C6 C1 C2 C3 1.3(3) . . . . ?
C8 C1 C2 C3 178.7(2) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
C2 C3 C4 C7 179.4(2) . . . . ?
C3 C4 C5 C6 1.2(3) . . . . ?
C7 C4 C5 C6 -179.1(2) . . . . ?
C4 C5 C6 C1 -0.3(4) . . . . ?
C2 C1 C6 C5 -1.0(3) . . . . ?
C8 C1 C6 C5 -178.5(2) . . . . ?
Cu1 O1 C7 O2 0.8(3) . . . . ?
Cu1 O1 C7 C4 179.95(14) . . . . ?
Cu1 O2 C7 O1 -3.2(3) 3_575 . . . ?
Cu1 O2 C7 C4 177.63(14) 3_575 . . . ?
C3 C4 C7 O1 -3.8(3) . . . . ?
C5 C4 C7 O1 176.6(2) . . . . ?
C3 C4 C7 O2 175.4(2) . . . . ?
C5 C4 C7 O2 -4.2(3) . . . . ?
C2 C1 C8 C9 -97.2(2) . . . . ?
C6 C1 C8 C9 80.2(2) . . . . ?
C2 C1 C8 C11 139.3(2) . . . . ?
C6 C1 C8 C11 -43.3(3) . . . . ?
C2 C1 C8 C10 20.8(3) . . . . ?
C6 C1 C8 C10 -161.79(19) . . . . ?
C1 C8 C9 F2 52.8(2) . . . . ?
C11 C8 C9 F2 174.89(16) . . . . ?
C10 C8 C9 F2 -68.7(2) . . . . ?
C1 C8 C9 F3 -66.2(2) . . . . ?
C11 C8 C9 F3 55.9(2) . . . . ?
C10 C8 C9 F3 172.38(16) . . . . ?
C1 C8 C9 F1 173.36(17) . . . . ?
C11 C8 C9 F1 -64.6(2) . . . . ?
C10 C8 C9 F1 51.9(2) . . . . ?
C9 C8 C10 F6 171.69(17) . . . . ?
C1 C8 C10 F6 54.1(2) . . . . ?
C11 C8 C10 F6 -67.2(2) . . . . ?
C9 C8 C10 F4 -68.8(2) . . . . ?
C1 C8 C10 F4 173.65(17) . . . . ?
C11 C8 C10 F4 52.3(2) . . . . ?
C9 C8 C10 F5 50.7(2) . . . . ?
C1 C8 C10 F5 -66.9(2) . . . . ?
C11 C8 C10 F5 171.82(17) . . . . ?
C9 C8 C11 C12 18.7(3) . . . . ?
C1 C8 C11 C12 138.5(2) . . . . ?
C10 C8 C11 C12 -98.8(2) . . . . ?
C9 C8 C11 C16 -164.53(19) . . . . ?
C1 C8 C11 C16 -44.7(3) . . . . ?
C10 C8 C11 C16 78.0(2) . . . . ?
C16 C11 C12 C13 0.0(3) . . . . ?
C8 C11 C12 C13 176.8(2) . . . . ?
C11 C12 C13 C14 -0.2(4) . . . . ?
C12 C13 C14 C15 0.2(3) . . . . ?
C12 C13 C14 C17 -178.1(2) . . . . ?
C13 C14 C15 C16 0.1(3) . . . . ?
C17 C14 C15 C16 178.4(2) . . . . ?
C14 C15 C16 C11 -0.3(3) . . . . ?
C12 C11 C16 C15 0.3(3) . . . . ?
C8 C11 C16 C15 -176.7(2) . . . . ?
Cu1 O4 C17 O3 -0.8(3) 4_566 . . . ?
Cu1 O4 C17 C14 179.08(14) 4_566 . . . ?
Cu1 O3 C17 O4 -1.3(3) 2_545 . . . ?
Cu1 O3 C17 C14 178.87(14) 2_545 . . . ?
C13 C14 C17 O4 1.1(3) . . . . ?
C15 C14 C17 O4 -177.2(2) . . . . ?
C13 C14 C17 O3 -179.1(2) . . . . ?
C15 C14 C17 O3 2.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.051

#===END

data_5
_database_code_depnum_ccdc_archive 'CCDC 706423'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H34 F12 O16 Zn2'
_chemical_formula_weight         1069.39

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'
F F 0.0171 0.0103 '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'
Zn Zn 0.2839 1.4301 '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)

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

_cell_length_a                   12.9861(17)
_cell_length_b                   12.1989(16)
_cell_length_c                   13.2626(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.072(2)
_cell_angle_gamma                90.00
_cell_volume                     2092.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3388
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      24.12

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1080
_exptl_absorpt_coefficient_mu    1.269
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6400
_exptl_absorpt_correction_T_max  0.7805
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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  'Apex II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10856
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         25.03
_reflns_number_total             7002
_reflns_number_gt                5825
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Apex II'
_computing_cell_refinement       'Bruker Apex II'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.013(9)
_refine_ls_number_reflns         7002
_refine_ls_number_parameters     588
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0746
_refine_ls_wR_factor_gt          0.0693
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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
Zn1 Zn -0.01964(3) 0.91005(4) 0.46655(3) 0.04193(12) Uani 1 1 d . . .
Zn2 Zn 0.53831(3) 0.39868(4) 0.47256(3) 0.04188(13) Uani 1 1 d . . .
O1 O 0.1388(2) 0.8279(3) 0.5668(2) 0.0551(8) Uani 1 1 d . . .
O2 O -0.0199(2) 0.8514(2) 0.60674(19) 0.0473(7) Uani 1 1 d . . .
O3 O 0.0412(3) 0.8636(3) 1.3430(2) 0.0563(8) Uani 1 1 d . . .
O4 O -0.0394(2) 0.7182(3) 1.3935(2) 0.0567(8) Uani 1 1 d . . .
O5 O 0.5102(2) 0.3367(3) 0.6010(2) 0.0520(8) Uani 1 1 d . . .
O6 O 0.3456(2) 0.3404(3) 0.5440(2) 0.0720(10) Uani 1 1 d . . .
O7 O 0.4943(2) 0.3274(3) 1.3477(2) 0.0563(8) Uani 1 1 d . . .
O8 O 0.5720(2) 0.1730(3) 1.3974(2) 0.0569(8) Uani 1 1 d . . .
O9 O 0.0390(2) 1.0611(3) 0.4724(2) 0.0613(9) Uani 1 1 d . . .
H9A H 0.0769 1.0796 0.4262 0.092 Uiso 1 1 d R . .
H9B H 0.0500 1.0935 0.5291 0.092 Uiso 1 1 d R . .
O10 O -0.1671(2) 0.9510(3) 0.4381(2) 0.0647(9) Uani 1 1 d . . .
H10A H -0.2134 0.9021 0.4403 0.097 Uiso 1 1 d R . .
H10B H -0.1821 1.0148 0.4581 0.097 Uiso 1 1 d R . .
O11 O 0.4861(2) 0.5492(3) 0.4487(2) 0.0606(9) Uani 1 1 d . . .
H11A H 0.4414 0.5629 0.3997 0.091 Uiso 1 1 d R . .
H11B H 0.4740 0.5712 0.5072 0.091 Uiso 1 1 d R . .
O12 O 0.6869(2) 0.4334(3) 0.4839(2) 0.0760(11) Uani 1 1 d . . .
H12A H 0.7238 0.3804 0.4656 0.114 Uiso 1 1 d R . .
H12B H 0.7176 0.4983 0.4964 0.114 Uiso 1 1 d R . .
O13 O 0.2312(3) 0.6429(3) 0.4874(2) 0.0778(11) Uani 1 1 d . . .
H13A H 0.2905 0.6673 0.4649 0.117 Uiso 1 1 d R . .
H13B H 0.1924 0.6918 0.5096 0.117 Uiso 1 1 d R . .
O14 O 0.2228(3) 0.0854(3) 0.3858(3) 0.0894(12) Uani 1 1 d . . .
H14 H 0.2324 0.1517 0.3823 0.134 Uiso 1 1 calc R . .
O15 O 0.2316(3) 0.3042(4) 0.3504(3) 0.1078(15) Uani 1 1 d . . .
H15A H 0.2273 0.3709 0.3320 0.162 Uiso 1 1 d R . .
H15B H 0.2559 0.2919 0.4131 0.162 Uiso 1 1 d R . .
O16 O 0.3255(4) 0.5661(5) 0.3100(3) 0.144(2) Uani 1 1 d . . .
H16A H 0.2820 0.5267 0.3388 0.216 Uiso 1 1 d R . .
H16B H 0.3498 0.6222 0.3418 0.216 Uiso 1 1 d R . .
F1 F 0.1243(2) 0.3476(2) 1.0203(2) 0.0629(7) Uani 1 1 d . . .
F2 F 0.12151(18) 0.3933(2) 0.86399(17) 0.0619(7) Uani 1 1 d . . .
F3 F -0.00228(18) 0.4419(2) 0.95020(18) 0.0570(7) Uani 1 1 d . . .
F4 F 0.28671(18) 0.4608(2) 1.09897(18) 0.0586(7) Uani 1 1 d . . .
F5 F 0.31123(17) 0.4462(2) 0.94249(18) 0.0551(7) Uani 1 1 d . . .
F6 F 0.32883(17) 0.6018(2) 1.01702(18) 0.0518(6) Uani 1 1 d . . .
F7 F 0.21856(18) -0.0379(2) 1.05738(18) 0.0578(7) Uani 1 1 d . . .
F8 F 0.17748(18) -0.0453(2) 0.89793(18) 0.0578(7) Uani 1 1 d . . .
F9 F 0.17220(17) 0.1081(2) 0.97578(18) 0.0527(6) Uani 1 1 d . . .
F10 F 0.3702(2) -0.1539(2) 0.9829(2) 0.0610(7) Uani 1 1 d . . .
F11 F 0.49213(18) -0.05994(19) 0.92420(18) 0.0554(7) Uani 1 1 d . . .
F12 F 0.35548(17) -0.0999(2) 0.82887(17) 0.0614(6) Uani 1 1 d . . .
C1 C 0.0418(3) 0.6631(3) 0.8711(3) 0.0393(9) Uani 1 1 d . . .
H1 H -0.0088 0.6525 0.9155 0.047 Uiso 1 1 calc R . .
C2 C 0.0203(3) 0.7278(3) 0.7871(3) 0.0399(10) Uani 1 1 d . . .
H2 H -0.0449 0.7593 0.7751 0.048 Uiso 1 1 calc R . .
C3 C 0.0942(3) 0.7469(3) 0.7197(3) 0.0358(9) Uani 1 1 d . . .
C4 C 0.0707(3) 0.8136(3) 0.6266(3) 0.0384(10) Uani 1 1 d . . .
C5 C 0.1902(3) 0.6998(4) 0.7409(3) 0.0468(11) Uani 1 1 d . . .
H5 H 0.2416 0.7138 0.6980 0.056 Uiso 1 1 calc R . .
C6 C 0.2124(3) 0.6331(4) 0.8228(3) 0.0439(10) Uani 1 1 d . . .
H6 H 0.2773 0.6007 0.8333 0.053 Uiso 1 1 calc R . .
C7 C 0.1383(3) 0.6130(3) 0.8910(3) 0.0313(9) Uani 1 1 d . . .
C8 C 0.1567(3) 0.5377(3) 0.9822(3) 0.0304(8) Uani 1 1 d . . .
C9 C 0.0998(3) 0.4297(3) 0.9546(3) 0.0459(11) Uani 1 1 d . . .
C10 C 0.2713(3) 0.5101(4) 1.0099(3) 0.0422(10) Uani 1 1 d . . .
C11 C 0.1179(3) 0.5912(3) 1.0782(3) 0.0315(8) Uani 1 1 d . . .
C12 C 0.0659(3) 0.5366(3) 1.1497(3) 0.0384(10) Uani 1 1 d . . .
H12 H 0.0526 0.4620 1.1421 0.046 Uiso 1 1 calc R . .
C13 C 0.0339(3) 0.5916(3) 1.2318(3) 0.0419(10) Uani 1 1 d . . .
H13 H -0.0027 0.5540 1.2781 0.050 Uiso 1 1 calc R . .
C14 C 0.0551(3) 0.7023(3) 1.2468(3) 0.0355(9) Uani 1 1 d . . .
C15 C 0.0170(3) 0.7633(4) 1.3340(3) 0.0444(11) Uani 1 1 d . . .
C16 C 0.1105(3) 0.7556(3) 1.1782(3) 0.0405(10) Uani 1 1 d . . .
H16 H 0.1275 0.8291 1.1882 0.049 Uiso 1 1 calc R . .
C17 C 0.1412(3) 0.7020(3) 1.0948(3) 0.0377(10) Uani 1 1 d . . .
H17 H 0.1780 0.7399 1.0488 0.045 Uiso 1 1 calc R . .
C18 C 0.4476(3) 0.1700(3) 0.8612(3) 0.0405(10) Uani 1 1 d . . .
H18 H 0.4986 0.1602 0.9142 0.049 Uiso 1 1 calc R . .
C19 C 0.4683(3) 0.2341(4) 0.7793(3) 0.0441(11) Uani 1 1 d . . .
H19 H 0.5332 0.2660 0.7770 0.053 Uiso 1 1 calc R . .
C20 C 0.3917(3) 0.2508(3) 0.7003(3) 0.0396(10) Uani 1 1 d . . .
C21 C 0.4156(4) 0.3152(4) 0.6082(3) 0.0457(11) Uani 1 1 d . . .
C22 C 0.2957(3) 0.2037(4) 0.7060(3) 0.0527(12) Uani 1 1 d . . .
H22 H 0.2436 0.2158 0.6545 0.063 Uiso 1 1 calc R . .
C23 C 0.2762(3) 0.1381(4) 0.7881(3) 0.0491(11) Uani 1 1 d . . .
H23 H 0.2114 0.1063 0.7905 0.059 Uiso 1 1 calc R . .
C24 C 0.3521(3) 0.1198(3) 0.8659(3) 0.0349(9) Uani 1 1 d . . .
C25 C 0.3410(3) 0.0397(3) 0.9539(3) 0.0348(9) Uani 1 1 d . . .
C26 C 0.2270(3) 0.0161(3) 0.9712(3) 0.0412(10) Uani 1 1 d . . .
C27 C 0.3902(3) -0.0692(3) 0.9221(3) 0.0432(10) Uani 1 1 d . . .
C28 C 0.3920(3) 0.0843(3) 1.0546(3) 0.0307(8) Uani 1 1 d . . .
C29 C 0.4548(3) 0.0242(3) 1.1236(3) 0.0407(10) Uani 1 1 d . . .
H29 H 0.4697 -0.0483 1.1090 0.049 Uiso 1 1 calc R . .
C30 C 0.4961(3) 0.0692(3) 1.2137(3) 0.0407(11) Uani 1 1 d . . .
H30 H 0.5392 0.0274 1.2583 0.049 Uiso 1 1 calc R . .
C31 C 0.4732(3) 0.1771(3) 1.2381(3) 0.0361(9) Uani 1 1 d . . .
C32 C 0.5167(3) 0.2276(4) 1.3343(3) 0.0428(10) Uani 1 1 d . . .
C33 C 0.4079(3) 0.2370(3) 1.1696(3) 0.0365(9) Uani 1 1 d . . .
H33 H 0.3908 0.3087 1.1850 0.044 Uiso 1 1 calc R . .
C34 C 0.3686(3) 0.1916(3) 1.0801(3) 0.0334(9) Uani 1 1 d . . .
H34 H 0.3254 0.2332 1.0354 0.040 Uiso 1 1 calc R . .
C35 C 0.2200(6) 0.0384(7) 0.2862(5) 0.126(3) Uani 1 1 d . . .
H35A H 0.2325 0.0946 0.2381 0.190 Uiso 1 1 calc R . .
H35B H 0.1534 0.0062 0.2687 0.190 Uiso 1 1 calc R . .
H35C H 0.2724 -0.0171 0.2852 0.190 Uiso 1 1 calc R . .


_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
Zn1 O3 1.964(3) 1_554 ?
Zn1 O10 1.983(3) . ?
Zn1 O9 1.992(3) . ?
Zn1 O2 1.992(3) . ?
Zn1 C15 2.582(4) 1_554 ?
Zn2 O7 1.912(3) 1_554 ?
Zn2 O5 1.928(3) . ?
Zn2 O12 1.968(3) . ?
Zn2 O11 1.973(3) . ?
O1 C4 1.252(4) . ?
O2 C4 1.269(5) . ?
O3 C15 1.267(5) . ?
O3 Zn1 1.964(3) 1_556 ?
O4 C15 1.250(5) . ?
O5 C21 1.268(5) . ?
O6 C21 1.229(5) . ?
O7 C32 1.268(5) . ?
O7 Zn2 1.912(3) 1_556 ?
O8 C32 1.246(5) . ?
O9 H9A 0.8501 . ?
O9 H9B 0.8501 . ?
O10 H10A 0.8498 . ?
O10 H10B 0.8499 . ?
O11 H11A 0.8488 . ?
O11 H11B 0.8485 . ?
O12 H12A 0.8527 . ?
O12 H12B 0.8958 . ?
O13 H13A 0.9013 . ?
O13 H13B 0.8494 . ?
O14 C35 1.438(7) . ?
O14 H14 0.8200 . ?
O15 H15A 0.8504 . ?
O15 H15B 0.8768 . ?
O16 H16A 0.8562 . ?
O16 H16B 0.8504 . ?
F1 C9 1.347(5) . ?
F2 C9 1.335(4) . ?
F3 C9 1.331(5) . ?
F4 C10 1.325(4) . ?
F5 C10 1.325(4) . ?
F6 C10 1.344(5) . ?
F7 C26 1.332(4) . ?
F8 C26 1.344(5) . ?
F9 C26 1.333(5) . ?
F10 C27 1.350(5) . ?
F11 C27 1.326(4) . ?
F12 C27 1.332(4) . ?
C1 C2 1.374(5) . ?
C1 C7 1.398(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.388(5) . ?
C2 H2 0.9300 . ?
C3 C5 1.379(5) . ?
C3 C4 1.487(5) . ?
C5 C6 1.368(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.399(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.521(5) . ?
C8 C10 1.538(5) . ?
C8 C9 1.538(5) . ?
C8 C11 1.555(5) . ?
C11 C12 1.382(5) . ?
C11 C17 1.398(5) . ?
C12 C13 1.375(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.389(6) . ?
C13 H13 0.9300 . ?
C14 C16 1.373(5) . ?
C14 C15 1.496(5) . ?
C15 Zn1 2.582(4) 1_556 ?
C16 C17 1.373(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.384(5) . ?
C18 C24 1.389(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.395(5) . ?
C19 H19 0.9300 . ?
C20 C22 1.381(6) . ?
C20 C21 1.507(6) . ?
C22 C23 1.392(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.380(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.540(5) . ?
C25 C28 1.537(5) . ?
C25 C26 1.545(5) . ?
C25 C27 1.548(5) . ?
C28 C29 1.381(5) . ?
C28 C34 1.392(5) . ?
C29 C30 1.379(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.393(6) . ?
C30 H30 0.9300 . ?
C31 C33 1.394(5) . ?
C31 C32 1.483(5) . ?
C33 C34 1.367(5) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 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
O3 Zn1 O10 111.55(13) 1_554 . ?
O3 Zn1 O9 96.83(12) 1_554 . ?
O10 Zn1 O9 97.68(13) . . ?
O3 Zn1 O2 135.11(13) 1_554 . ?
O10 Zn1 O2 100.76(12) . . ?
O9 Zn1 O2 109.13(12) . . ?
O3 Zn1 C15 28.42(13) 1_554 1_554 ?
O10 Zn1 C15 106.16(13) . 1_554 ?
O9 Zn1 C15 125.11(14) . 1_554 ?
O2 Zn1 C15 113.68(13) . 1_554 ?
O7 Zn2 O5 121.42(13) 1_554 . ?
O7 Zn2 O12 112.34(13) 1_554 . ?
O5 Zn2 O12 106.12(13) . . ?
O7 Zn2 O11 102.25(13) 1_554 . ?
O5 Zn2 O11 114.68(13) . . ?
O12 Zn2 O11 97.61(15) . . ?
C4 O2 Zn1 104.3(2) . . ?
C15 O3 Zn1 104.0(3) . 1_556 ?
C21 O5 Zn2 114.1(3) . . ?
C32 O7 Zn2 120.2(3) . 1_556 ?
Zn1 O9 H9A 117.4 . . ?
Zn1 O9 H9B 119.9 . . ?
H9A O9 H9B 116.8 . . ?
Zn1 O10 H10A 119.4 . . ?
Zn1 O10 H10B 114.5 . . ?
H10A O10 H10B 116.8 . . ?
Zn2 O11 H11A 120.5 . . ?
Zn2 O11 H11B 103.7 . . ?
H11A O11 H11B 118.0 . . ?
Zn2 O12 H12A 112.8 . . ?
Zn2 O12 H12B 128.5 . . ?
H12A O12 H12B 118.0 . . ?
H13A O13 H13B 115.6 . . ?
C35 O14 H14 109.5 . . ?
H15A O15 H15B 116.4 . . ?
H16A O16 H16B 117.5 . . ?
C2 C1 C7 121.3(3) . . ?
C2 C1 H1 119.4 . . ?
C7 C1 H1 119.4 . . ?
C1 C2 C3 121.1(4) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C5 C3 C2 117.6(4) . . ?
C5 C3 C4 120.9(3) . . ?
C2 C3 C4 121.5(3) . . ?
O1 C4 O2 120.7(4) . . ?
O1 C4 C3 119.8(4) . . ?
O2 C4 C3 119.4(3) . . ?
C6 C5 C3 122.2(4) . . ?
C6 C5 H5 118.9 . . ?
C3 C5 H5 118.9 . . ?
C5 C6 C7 120.6(4) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C1 C7 C6 117.2(3) . . ?
C1 C7 C8 119.4(3) . . ?
C6 C7 C8 123.4(3) . . ?
C7 C8 C10 113.8(3) . . ?
C7 C8 C9 106.8(3) . . ?
C10 C8 C9 107.7(3) . . ?
C7 C8 C11 111.0(3) . . ?
C10 C8 C11 105.9(3) . . ?
C9 C8 C11 111.8(3) . . ?
F3 C9 F2 106.6(3) . . ?
F3 C9 F1 106.8(3) . . ?
F2 C9 F1 106.2(3) . . ?
F3 C9 C8 111.8(3) . . ?
F2 C9 C8 111.4(3) . . ?
F1 C9 C8 113.7(3) . . ?
F4 C10 F5 107.4(3) . . ?
F4 C10 F6 106.0(3) . . ?
F5 C10 F6 106.8(3) . . ?
F4 C10 C8 112.2(3) . . ?
F5 C10 C8 113.3(3) . . ?
F6 C10 C8 110.7(3) . . ?
C12 C11 C17 118.1(3) . . ?
C12 C11 C8 124.9(3) . . ?
C17 C11 C8 117.0(3) . . ?
C13 C12 C11 120.5(4) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 121.2(4) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C16 C14 C13 118.3(4) . . ?
C16 C14 C15 120.4(4) . . ?
C13 C14 C15 121.3(4) . . ?
O4 C15 O3 121.3(4) . . ?
O4 C15 C14 121.4(4) . . ?
O3 C15 C14 117.2(4) . . ?
O4 C15 Zn1 73.9(2) . 1_556 ?
O3 C15 Zn1 47.57(19) . 1_556 ?
C14 C15 Zn1 164.7(3) . 1_556 ?
C17 C16 C14 121.0(4) . . ?
C17 C16 H16 119.5 . . ?
C14 C16 H16 119.5 . . ?
C16 C17 C11 120.8(4) . . ?
C16 C17 H17 119.6 . . ?
C11 C17 H17 119.6 . . ?
C19 C18 C24 121.3(4) . . ?
C19 C18 H18 119.3 . . ?
C24 C18 H18 119.3 . . ?
C18 C19 C20 119.8(4) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C22 C20 C19 119.1(4) . . ?
C22 C20 C21 120.9(4) . . ?
C19 C20 C21 120.0(4) . . ?
O6 C21 O5 124.0(4) . . ?
O6 C21 C20 119.9(4) . . ?
O5 C21 C20 116.0(4) . . ?
C20 C22 C23 120.6(4) . . ?
C20 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 120.7(4) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C18 118.5(4) . . ?
C23 C24 C25 124.2(3) . . ?
C18 C24 C25 117.2(3) . . ?
C28 C25 C24 111.9(3) . . ?
C28 C25 C26 106.4(3) . . ?
C24 C25 C26 112.7(3) . . ?
C28 C25 C27 112.6(3) . . ?
C24 C25 C27 105.6(3) . . ?
C26 C25 C27 107.7(3) . . ?
F7 C26 F9 107.0(3) . . ?
F7 C26 F8 105.9(3) . . ?
F9 C26 F8 106.1(3) . . ?
F7 C26 C25 111.8(3) . . ?
F9 C26 C25 111.9(3) . . ?
F8 C26 C25 113.6(3) . . ?
F11 C27 F12 107.4(3) . . ?
F11 C27 F10 107.3(3) . . ?
F12 C27 F10 105.8(3) . . ?
F11 C27 C25 110.9(3) . . ?
F12 C27 C25 112.3(3) . . ?
F10 C27 C25 112.8(3) . . ?
C29 C28 C34 117.8(4) . . ?
C29 C28 C25 124.9(3) . . ?
C34 C28 C25 117.2(3) . . ?
C30 C29 C28 121.6(4) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C29 C30 C31 120.1(4) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C33 118.3(4) . . ?
C30 C31 C32 121.3(4) . . ?
C33 C31 C32 120.4(4) . . ?
O8 C32 O7 123.0(4) . . ?
O8 C32 C31 120.6(4) . . ?
O7 C32 C31 116.5(4) . . ?
C34 C33 C31 120.8(4) . . ?
C34 C33 H33 119.6 . . ?
C31 C33 H33 119.6 . . ?
C33 C34 C28 121.3(4) . . ?
C33 C34 H34 119.4 . . ?
C28 C34 H34 119.4 . . ?
O14 C35 H35A 109.5 . . ?
O14 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O14 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Zn1 O2 C4 37.8(3) 1_554 . . . ?
O10 Zn1 O2 C4 173.9(3) . . . . ?
O9 Zn1 O2 C4 -83.9(3) . . . . ?
C15 Zn1 O2 C4 60.8(3) 1_554 . . . ?
O7 Zn2 O5 C21 -53.9(3) 1_554 . . . ?
O12 Zn2 O5 C21 176.3(3) . . . . ?
O11 Zn2 O5 C21 69.7(3) . . . . ?
C7 C1 C2 C3 -0.9(6) . . . . ?
C1 C2 C3 C5 -0.8(6) . . . . ?
C1 C2 C3 C4 177.8(4) . . . . ?
Zn1 O2 C4 O1 6.6(4) . . . . ?
Zn1 O2 C4 C3 -170.4(3) . . . . ?
C5 C3 C4 O1 -0.5(6) . . . . ?
C2 C3 C4 O1 -179.0(4) . . . . ?
C5 C3 C4 O2 176.6(4) . . . . ?
C2 C3 C4 O2 -2.0(6) . . . . ?
C2 C3 C5 C6 2.4(6) . . . . ?
C4 C3 C5 C6 -176.3(4) . . . . ?
C3 C5 C6 C7 -2.2(7) . . . . ?
C2 C1 C7 C6 1.1(6) . . . . ?
C2 C1 C7 C8 -177.0(4) . . . . ?
C5 C6 C7 C1 0.5(6) . . . . ?
C5 C6 C7 C8 178.5(4) . . . . ?
C1 C7 C8 C10 -166.3(3) . . . . ?
C6 C7 C8 C10 15.7(5) . . . . ?
C1 C7 C8 C9 75.0(4) . . . . ?
C6 C7 C8 C9 -103.0(4) . . . . ?
C1 C7 C8 C11 -47.1(4) . . . . ?
C6 C7 C8 C11 134.9(4) . . . . ?
C7 C8 C9 F3 -70.5(4) . . . . ?
C10 C8 C9 F3 166.9(3) . . . . ?
C11 C8 C9 F3 51.0(4) . . . . ?
C7 C8 C9 F2 48.6(4) . . . . ?
C10 C8 C9 F2 -74.0(4) . . . . ?
C11 C8 C9 F2 170.2(3) . . . . ?
C7 C8 C9 F1 168.5(3) . . . . ?
C10 C8 C9 F1 45.9(4) . . . . ?
C11 C8 C9 F1 -69.9(4) . . . . ?
C7 C8 C10 F4 168.9(3) . . . . ?
C9 C8 C10 F4 -72.9(4) . . . . ?
C11 C8 C10 F4 46.8(4) . . . . ?
C7 C8 C10 F5 -69.3(4) . . . . ?
C9 C8 C10 F5 48.9(4) . . . . ?
C11 C8 C10 F5 168.6(3) . . . . ?
C7 C8 C10 F6 50.7(4) . . . . ?
C9 C8 C10 F6 168.9(3) . . . . ?
C11 C8 C10 F6 -71.5(4) . . . . ?
C7 C8 C11 C12 139.2(4) . . . . ?
C10 C8 C11 C12 -96.9(4) . . . . ?
C9 C8 C11 C12 20.0(5) . . . . ?
C7 C8 C11 C17 -43.4(4) . . . . ?
C10 C8 C11 C17 80.5(4) . . . . ?
C9 C8 C11 C17 -162.5(3) . . . . ?
C17 C11 C12 C13 3.2(6) . . . . ?
C8 C11 C12 C13 -179.4(3) . . . . ?
C11 C12 C13 C14 -1.8(6) . . . . ?
C12 C13 C14 C16 -0.9(6) . . . . ?
C12 C13 C14 C15 177.7(4) . . . . ?
Zn1 O3 C15 O4 4.0(5) 1_556 . . . ?
Zn1 O3 C15 C14 -178.4(3) 1_556 . . . ?
C16 C14 C15 O4 175.1(4) . . . . ?
C13 C14 C15 O4 -3.5(6) . . . . ?
C16 C14 C15 O3 -2.5(6) . . . . ?
C13 C14 C15 O3 178.9(4) . . . . ?
C16 C14 C15 Zn1 -6.8(13) . . . 1_556 ?
C13 C14 C15 Zn1 174.5(8) . . . 1_556 ?
C13 C14 C16 C17 2.2(6) . . . . ?
C15 C14 C16 C17 -176.5(4) . . . . ?
C14 C16 C17 C11 -0.8(6) . . . . ?
C12 C11 C17 C16 -1.9(6) . . . . ?
C8 C11 C17 C16 -179.6(3) . . . . ?
C24 C18 C19 C20 1.1(6) . . . . ?
C18 C19 C20 C22 0.7(6) . . . . ?
C18 C19 C20 C21 -176.6(4) . . . . ?
Zn2 O5 C21 O6 -6.6(6) . . . . ?
Zn2 O5 C21 C20 170.8(3) . . . . ?
C22 C20 C21 O6 10.9(7) . . . . ?
C19 C20 C21 O6 -171.8(4) . . . . ?
C22 C20 C21 O5 -166.6(4) . . . . ?
C19 C20 C21 O5 10.7(6) . . . . ?
C19 C20 C22 C23 -1.6(7) . . . . ?
C21 C20 C22 C23 175.7(4) . . . . ?
C20 C22 C23 C24 0.7(7) . . . . ?
C22 C23 C24 C18 1.2(6) . . . . ?
C22 C23 C24 C25 -173.6(4) . . . . ?
C19 C18 C24 C23 -2.1(6) . . . . ?
C19 C18 C24 C25 173.1(4) . . . . ?
C23 C24 C25 C28 -142.3(4) . . . . ?
C18 C24 C25 C28 42.9(4) . . . . ?
C23 C24 C25 C26 -22.5(5) . . . . ?
C18 C24 C25 C26 162.7(3) . . . . ?
C23 C24 C25 C27 94.9(4) . . . . ?
C18 C24 C25 C27 -80.0(4) . . . . ?
C28 C25 C26 F7 -46.4(4) . . . . ?
C24 C25 C26 F7 -169.4(3) . . . . ?
C27 C25 C26 F7 74.5(4) . . . . ?
C28 C25 C26 F9 73.5(4) . . . . ?
C24 C25 C26 F9 -49.4(4) . . . . ?
C27 C25 C26 F9 -165.5(3) . . . . ?
C28 C25 C26 F8 -166.3(3) . . . . ?
C24 C25 C26 F8 70.8(4) . . . . ?
C27 C25 C26 F8 -45.3(4) . . . . ?
C28 C25 C27 F11 -51.4(4) . . . . ?
C24 C25 C27 F11 70.9(4) . . . . ?
C26 C25 C27 F11 -168.4(3) . . . . ?
C28 C25 C27 F12 -171.6(3) . . . . ?
C24 C25 C27 F12 -49.3(4) . . . . ?
C26 C25 C27 F12 71.4(4) . . . . ?
C28 C25 C27 F10 68.9(4) . . . . ?
C24 C25 C27 F10 -168.7(3) . . . . ?
C26 C25 C27 F10 -48.1(4) . . . . ?
C24 C25 C28 C29 -134.9(4) . . . . ?
C26 C25 C28 C29 101.7(4) . . . . ?
C27 C25 C28 C29 -16.1(5) . . . . ?
C24 C25 C28 C34 48.5(4) . . . . ?
C26 C25 C28 C34 -74.9(4) . . . . ?
C27 C25 C28 C34 167.3(3) . . . . ?
C34 C28 C29 C30 -1.9(6) . . . . ?
C25 C28 C29 C30 -178.5(3) . . . . ?
C28 C29 C30 C31 1.2(6) . . . . ?
C29 C30 C31 C33 0.3(6) . . . . ?
C29 C30 C31 C32 -179.8(3) . . . . ?
Zn2 O7 C32 O8 -4.0(6) 1_556 . . . ?
Zn2 O7 C32 C31 175.9(2) 1_556 . . . ?
C30 C31 C32 O8 -2.7(6) . . . . ?
C33 C31 C32 O8 177.3(4) . . . . ?
C30 C31 C32 O7 177.5(4) . . . . ?
C33 C31 C32 O7 -2.6(5) . . . . ?
C30 C31 C33 C34 -1.0(6) . . . . ?
C32 C31 C33 C34 179.1(3) . . . . ?
C31 C33 C34 C28 0.3(6) . . . . ?
C29 C28 C34 C33 1.1(5) . . . . ?
C25 C28 C34 C33 178.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.048

#===END

data_6
_database_code_depnum_ccdc_archive 'CCDC 706424'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H18 Ag2 F12 O8'
_chemical_formula_weight         998.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 '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'
Ag Ag 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   P42/n

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

_cell_length_a                   30.984(6)
_cell_length_b                   30.984(6)
_cell_length_c                   6.7681(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6497(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    10602
_cell_measurement_theta_min      2.07
_cell_measurement_theta_max      24.62

_exptl_crystal_description       Needle
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    2.041
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3904
_exptl_absorpt_coefficient_mu    1.330
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7212
_exptl_absorpt_correction_T_max  0.9154
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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  'Apex II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            46596
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         4.05
_diffrn_reflns_theta_max         25.03
_reflns_number_total             5724
_reflns_number_gt                4459
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Apex II'
_computing_cell_refinement       'Bruker Apex II'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0647P)²+16.8047P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5724
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1350
_refine_ls_wR_factor_gt          0.1287
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_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
Ag1 Ag 0.441277(11) 0.479746(12) 0.92467(5) 0.02632(11) Uani 1 1 d . . .
Ag2 Ag 0.456715(12) 0.509542(12) 1.36275(6) 0.03056(12) Uani 1 1 d . . .
F1 F 0.23023(9) 0.66164(9) 1.6562(4) 0.0278(6) Uani 1 1 d . . .
F2 F 0.21614(9) 0.59428(9) 1.7012(4) 0.0268(6) Uani 1 1 d . . .
F3 F 0.16496(9) 0.63944(10) 1.6486(4) 0.0291(6) Uani 1 1 d . . .
F4 F 0.24249(9) 0.68555(9) 1.2717(5) 0.0336(7) Uani 1 1 d . . .
F5 F 0.19704(9) 0.65714(9) 1.0697(4) 0.0278(6) Uani 1 1 d . . .
F6 F 0.17451(9) 0.68915(9) 1.3329(4) 0.0287(6) Uani 1 1 d . . .
F7 F 0.29934(9) 0.39889(9) -0.2627(4) 0.0273(6) Uani 1 1 d . . .
F8 F 0.30159(9) 0.33556(9) -0.1350(4) 0.0282(6) Uani 1 1 d . . .
F9 F 0.24752(9) 0.35434(10) -0.3149(4) 0.0305(7) Uani 1 1 d . . .
F10 F 0.20716(9) 0.36063(9) 0.2678(4) 0.0283(6) Uani 1 1 d . . .
F11 F 0.26668(9) 0.32709(9) 0.2186(4) 0.0304(6) Uani 1 1 d . . .
F12 F 0.21430(9) 0.31846(9) 0.0151(4) 0.0285(6) Uani 1 1 d . . .
O1 O 0.40612(10) 0.55500(10) 1.2620(5) 0.0248(7) Uani 1 1 d . . .
O2 O 0.37805(10) 0.51896(10) 1.0095(5) 0.0228(7) Uani 1 1 d . . .
O3 O 0.06923(11) 0.46393(10) 1.3349(5) 0.0265(7) Uani 1 1 d . . .
O4 O 0.02827(10) 0.51744(10) 1.2150(5) 0.0217(7) Uani 1 1 d . . .
O5 O 0.39653(10) 0.47199(11) 0.6006(5) 0.0264(7) Uani 1 1 d . . .
O6 O 0.33299(10) 0.49650(12) 0.7137(5) 0.0284(8) Uani 1 1 d . . .
H6 H 0.3482 0.5054 0.8041 0.043 Uiso 1 1 d R . .
O7 O 0.07468(11) 0.49243(11) -0.2151(6) 0.0291(8) Uani 1 1 d . . .
O8 O 0.12509(10) 0.54411(10) -0.2157(5) 0.0233(7) Uani 1 1 d . . .
H8 H 0.1040 0.5598 -0.2301 0.035 Uiso 1 1 d R . .
C1 C 0.37481(13) 0.54500(14) 1.1512(6) 0.0168(8) Uani 1 1 d . . .
C2 C 0.33217(14) 0.56494(14) 1.1991(7) 0.0182(9) Uani 1 1 d . . .
C3 C 0.29676(14) 0.56320(15) 1.0730(6) 0.0203(9) Uani 1 1 d . . .
H3 H 0.2992 0.5502 0.9497 0.024 Uiso 1 1 calc R . .
C4 C 0.25749(14) 0.58112(15) 1.1326(7) 0.0204(9) Uani 1 1 d . . .
H4 H 0.2339 0.5803 1.0476 0.024 Uiso 1 1 calc R . .
C5 C 0.25316(13) 0.60032(14) 1.3184(6) 0.0174(8) Uani 1 1 d . . .
C6 C 0.28888(15) 0.60231(15) 1.4406(7) 0.0222(9) Uani 1 1 d . . .
H6A H 0.2867 0.6156 1.5635 0.027 Uiso 1 1 calc R . .
C7 C 0.32761(15) 0.58481(15) 1.3820(7) 0.0215(9) Uani 1 1 d . . .
H7 H 0.3512 0.5863 1.4664 0.026 Uiso 1 1 calc R . .
C8 C 0.20909(13) 0.61979(14) 1.3730(6) 0.0161(8) Uani 1 1 d . . .
C9 C 0.20520(15) 0.62924(15) 1.5957(7) 0.0220(9) Uani 1 1 d . . .
C10 C 0.20591(15) 0.66347(15) 1.2603(7) 0.0229(10) Uani 1 1 d . . .
C11 C 0.17163(14) 0.58901(14) 1.3232(6) 0.0177(8) Uani 1 1 d . . .
C12 C 0.17758(14) 0.54437(15) 1.3454(7) 0.0194(9) Uani 1 1 d . . .
H12 H 0.2050 0.5336 1.3724 0.023 Uiso 1 1 calc R . .
C13 C 0.14324(15) 0.51621(15) 1.3275(7) 0.0213(9) Uani 1 1 d . . .
H13 H 0.1475 0.4868 1.3457 0.026 Uiso 1 1 calc R . .
C14 C 0.10219(13) 0.53184(14) 1.2822(6) 0.0172(8) Uani 1 1 d . . .
C15 C 0.06465(14) 0.50193(15) 1.2777(7) 0.0201(9) Uani 1 1 d . . .
C16 C 0.09660(14) 0.57573(14) 1.2533(6) 0.0186(9) Uani 1 1 d . . .
H16 H 0.0696 0.5862 1.2168 0.022 Uiso 1 1 calc R . .
C17 C 0.13020(14) 0.60404(14) 1.2777(7) 0.0190(9) Uani 1 1 d . . .
H17 H 0.1254 0.6335 1.2638 0.023 Uiso 1 1 calc R . .
C18 C 0.35710(15) 0.47608(15) 0.5839(7) 0.0218(9) Uani 1 1 d . . .
C19 C 0.33182(14) 0.45672(14) 0.4201(6) 0.0181(9) Uani 1 1 d . . .
C20 C 0.35128(14) 0.42850(15) 0.2872(7) 0.0217(9) Uani 1 1 d . . .
H20 H 0.3810 0.4245 0.2899 0.026 Uiso 1 1 calc R . .
C21 C 0.32623(15) 0.40625(15) 0.1504(7) 0.0220(9) Uani 1 1 d . . .
H21 H 0.3394 0.3872 0.0630 0.026 Uiso 1 1 calc R . .
C22 C 0.28163(14) 0.41223(14) 0.1427(6) 0.0178(9) Uani 1 1 d . . .
C23 C 0.26272(15) 0.44114(15) 0.2748(7) 0.0223(9) Uani 1 1 d . . .
H23 H 0.2330 0.4455 0.2714 0.027 Uiso 1 1 calc R . .
C24 C 0.28745(15) 0.46348(15) 0.4110(6) 0.0204(9) Uani 1 1 d . . .
H24 H 0.2744 0.4830 0.4965 0.024 Uiso 1 1 calc R . .
C25 C 0.25171(14) 0.38627(14) 0.0054(6) 0.0193(9) Uani 1 1 d . . .
C26 C 0.27531(16) 0.36823(15) -0.1777(7) 0.0249(10) Uani 1 1 d . . .
C27 C 0.23478(15) 0.34757(16) 0.1271(7) 0.0233(10) Uani 1 1 d . . .
C28 C 0.21402(14) 0.41516(15) -0.0679(6) 0.0197(9) Uani 1 1 d . . .
C29 C 0.17121(16) 0.40178(16) -0.0729(7) 0.0255(10) Uani 1 1 d . . .
H29 H 0.1643 0.3734 -0.0416 0.031 Uiso 1 1 calc R . .
C30 C 0.13870(16) 0.43043(16) -0.1241(7) 0.0252(10) Uani 1 1 d . . .
H30 H 0.1102 0.4211 -0.1258 0.030 Uiso 1 1 calc R . .
C31 C 0.14826(15) 0.47260(15) -0.1724(7) 0.0214(9) Uani 1 1 d . . .
C32 C 0.19142(15) 0.48602(15) -0.1775(7) 0.0204(9) Uani 1 1 d . . .
H32 H 0.1983 0.5141 -0.2143 0.025 Uiso 1 1 calc R . .
C33 C 0.22367(15) 0.45723(15) -0.1275(7) 0.0210(9) Uani 1 1 d . . .
H33 H 0.2523 0.4660 -0.1337 0.025 Uiso 1 1 calc R . .
C34 C 0.11242(15) 0.50340(15) -0.2051(7) 0.0218(9) Uani 1 1 d . . .


_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
Ag1 O3 2.333(3) 6_568 ?
Ag1 O2 2.376(3) . ?
Ag1 O4 2.431(3) 2_654 ?
Ag1 O5 2.606(3) . ?
Ag1 O7 2.714(4) 6_566 ?
Ag2 O1 2.215(3) . ?
Ag2 O4 2.278(3) 6_568 ?
Ag2 O4 2.581(3) 2_655 ?
Ag2 O7 2.614(3) 2_656 ?
Ag2 O5 2.725(3) 1_556 ?
Ag2 Ag2 3.3160(9) 5_668 ?
F1 C9 1.333(5) . ?
F2 C9 1.341(5) . ?
F3 C9 1.335(5) . ?
F4 C10 1.326(5) . ?
F5 C10 1.333(5) . ?
F6 C10 1.349(5) . ?
F7 C26 1.337(5) . ?
F8 C26 1.331(5) . ?
F9 C26 1.337(5) . ?
F10 C27 1.342(6) . ?
F11 C27 1.328(5) . ?
F12 C27 1.338(6) . ?
O1 C1 1.265(5) . ?
O2 C1 1.257(5) . ?
O3 C15 1.248(6) . ?
O3 Ag1 2.333(3) 8_658 ?
O4 C15 1.297(5) . ?
O4 Ag2 2.278(3) 8_658 ?
O4 Ag1 2.431(3) 4_465 ?
O4 Ag2 2.581(3) 4_464 ?
O5 C18 1.233(6) . ?
O5 Ag2 2.725(3) 1_554 ?
O6 C18 1.315(6) . ?
O6 H6 0.8199 . ?
O7 C34 1.220(6) . ?
O7 Ag2 2.614(3) 4_463 ?
O7 Ag1 2.714(4) 8_656 ?
O8 C34 1.323(5) . ?
O8 H8 0.8199 . ?
C1 C2 1.494(6) . ?
C2 C7 1.390(6) . ?
C2 C3 1.391(6) . ?
C3 C4 1.397(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.397(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(6) . ?
C5 C8 1.538(6) . ?
C6 C7 1.375(6) . ?
C6 H6A 0.9300 . ?
C7 H7 0.9300 . ?
C8 C11 1.540(6) . ?
C8 C9 1.540(6) . ?
C8 C10 1.557(6) . ?
C11 C17 1.400(6) . ?
C11 C12 1.403(6) . ?
C12 C13 1.381(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.395(6) . ?
C13 H13 0.9300 . ?
C14 C16 1.385(6) . ?
C14 C15 1.487(6) . ?
C16 C17 1.371(6) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.484(6) . ?
C19 C20 1.392(6) . ?
C19 C24 1.392(6) . ?
C20 C21 1.391(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.395(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.395(6) . ?
C22 C25 1.540(6) . ?
C23 C24 1.384(6) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.544(6) . ?
C25 C27 1.546(6) . ?
C25 C28 1.553(6) . ?
C28 C29 1.390(6) . ?
C28 C33 1.397(6) . ?
C29 C30 1.387(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.379(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.401(6) . ?
C31 C34 1.481(6) . ?
C32 C33 1.381(6) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?

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
O3 Ag1 O2 114.34(12) 6_568 . ?
O3 Ag1 O4 130.61(11) 6_568 2_654 ?
O2 Ag1 O4 104.99(11) . 2_654 ?
O3 Ag1 O5 133.40(11) 6_568 . ?
O2 Ag1 O5 79.16(11) . . ?
O4 Ag1 O5 81.13(11) 2_654 . ?
O3 Ag1 O7 77.57(12) 6_568 6_566 ?
O2 Ag1 O7 157.76(11) . 6_566 ?
O4 Ag1 O7 76.81(10) 2_654 6_566 ?
O5 Ag1 O7 79.25(11) . 6_566 ?
O1 Ag2 O4 147.18(13) . 6_568 ?
O1 Ag2 O4 111.16(11) . 2_655 ?
O4 Ag2 O4 94.17(10) 6_568 2_655 ?
O1 Ag2 O7 82.74(11) . 2_656 ?
O4 Ag2 O7 81.52(11) 6_568 2_656 ?
O4 Ag2 O7 79.96(11) 2_655 2_656 ?
O1 Ag2 O5 88.23(11) . 1_556 ?
O4 Ag2 O5 118.83(11) 6_568 1_556 ?
O4 Ag2 O5 76.26(10) 2_655 1_556 ?
O7 Ag2 O5 149.47(11) 2_656 1_556 ?
O1 Ag2 Ag2 149.13(9) . 5_668 ?
O4 Ag2 Ag2 50.93(8) 6_568 5_668 ?
O4 Ag2 Ag2 43.25(7) 2_655 5_668 ?
O7 Ag2 Ag2 76.29(8) 2_656 5_668 ?
O5 Ag2 Ag2 98.42(7) 1_556 5_668 ?
C1 O1 Ag2 124.7(3) . . ?
C1 O2 Ag1 125.3(3) . . ?
C15 O3 Ag1 115.3(3) . 8_658 ?
C15 O4 Ag2 102.5(3) . 8_658 ?
C15 O4 Ag1 122.8(3) . 4_465 ?
Ag2 O4 Ag1 104.57(12) 8_658 4_465 ?
C15 O4 Ag2 127.8(3) . 4_464 ?
Ag2 O4 Ag2 85.83(10) 8_658 4_464 ?
Ag1 O4 Ag2 103.70(11) 4_465 4_464 ?
C18 O5 Ag1 126.5(3) . . ?
C18 O5 Ag2 125.4(3) . 1_554 ?
Ag1 O5 Ag2 95.38(10) . 1_554 ?
C18 O6 H6 109.5 . . ?
C34 O7 Ag2 124.1(3) . 4_463 ?
C34 O7 Ag1 141.9(3) . 8_656 ?
Ag2 O7 Ag1 88.72(10) 4_463 8_656 ?
C34 O8 H8 109.5 . . ?
O2 C1 O1 123.3(4) . . ?
O2 C1 C2 120.1(4) . . ?
O1 C1 C2 116.6(4) . . ?
C7 C2 C3 118.9(4) . . ?
C7 C2 C1 117.8(4) . . ?
C3 C2 C1 123.2(4) . . ?
C2 C3 C4 119.6(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 120.8(4) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 118.7(4) . . ?
C6 C5 C8 123.3(4) . . ?
C4 C5 C8 117.9(4) . . ?
C7 C6 C5 120.5(4) . . ?
C7 C6 H6A 119.7 . . ?
C5 C6 H6A 119.7 . . ?
C6 C7 C2 121.4(4) . . ?
C6 C7 H7 119.3 . . ?
C2 C7 H7 119.3 . . ?
C5 C8 C11 111.9(4) . . ?
C5 C8 C9 112.3(3) . . ?
C11 C8 C9 105.8(3) . . ?
C5 C8 C10 106.2(3) . . ?
C11 C8 C10 112.5(3) . . ?
C9 C8 C10 108.0(4) . . ?
F1 C9 F3 106.4(4) . . ?
F1 C9 F2 107.3(4) . . ?
F3 C9 F2 106.5(4) . . ?
F1 C9 C8 113.4(4) . . ?
F3 C9 C8 112.4(4) . . ?
F2 C9 C8 110.4(4) . . ?
F4 C10 F5 108.0(4) . . ?
F4 C10 F6 106.9(4) . . ?
F5 C10 F6 106.9(4) . . ?
F4 C10 C8 111.5(4) . . ?
F5 C10 C8 111.1(4) . . ?
F6 C10 C8 112.3(4) . . ?
C17 C11 C12 118.1(4) . . ?
C17 C11 C8 122.2(4) . . ?
C12 C11 C8 119.2(4) . . ?
C13 C12 C11 120.8(4) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 120.1(4) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C16 C14 C13 119.1(4) . . ?
C16 C14 C15 120.7(4) . . ?
C13 C14 C15 120.1(4) . . ?
O3 C15 O4 123.4(4) . . ?
O3 C15 C14 119.5(4) . . ?
O4 C15 C14 117.1(4) . . ?
C17 C16 C14 121.1(4) . . ?
C17 C16 H16 119.5 . . ?
C14 C16 H16 119.5 . . ?
C16 C17 C11 120.7(4) . . ?
C16 C17 H17 119.7 . . ?
C11 C17 H17 119.7 . . ?
O5 C18 O6 123.4(4) . . ?
O5 C18 C19 123.3(4) . . ?
O6 C18 C19 113.2(4) . . ?
C20 C19 C24 119.6(4) . . ?
C20 C19 C18 120.5(4) . . ?
C24 C19 C18 119.6(4) . . ?
C19 C20 C21 120.0(4) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 120.8(4) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C21 C22 C23 118.5(4) . . ?
C21 C22 C25 123.3(4) . . ?
C23 C22 C25 118.0(4) . . ?
C24 C23 C22 121.0(4) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C19 120.1(4) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C22 C25 C26 112.9(4) . . ?
C22 C25 C27 106.7(4) . . ?
C26 C25 C27 107.9(4) . . ?
C22 C25 C28 110.2(4) . . ?
C26 C25 C28 107.9(4) . . ?
C27 C25 C28 111.2(4) . . ?
F8 C26 F9 107.4(4) . . ?
F8 C26 F7 107.0(4) . . ?
F9 C26 F7 106.7(4) . . ?
F8 C26 C25 113.0(4) . . ?
F9 C26 C25 111.7(4) . . ?
F7 C26 C25 110.6(4) . . ?
F11 C27 F12 107.2(4) . . ?
F11 C27 F10 106.7(4) . . ?
F12 C27 F10 107.6(4) . . ?
F11 C27 C25 111.5(4) . . ?
F12 C27 C25 112.4(4) . . ?
F10 C27 C25 111.1(4) . . ?
C29 C28 C33 118.4(4) . . ?
C29 C28 C25 123.6(4) . . ?
C33 C28 C25 118.0(4) . . ?
C30 C29 C28 120.6(4) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C29 120.6(4) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 119.5(4) . . ?
C30 C31 C34 119.0(4) . . ?
C32 C31 C34 121.4(4) . . ?
C33 C32 C31 119.5(4) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C28 121.2(4) . . ?
C32 C33 H33 119.4 . . ?
C28 C33 H33 119.4 . . ?
O7 C34 O8 123.2(4) . . ?
O7 C34 C31 123.2(4) . . ?
O8 C34 C31 113.6(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Ag2 O1 C1 75.9(4) 6_568 . . . ?
O4 Ag2 O1 C1 -146.0(3) 2_655 . . . ?
O7 Ag2 O1 C1 137.8(4) 2_656 . . . ?
O5 Ag2 O1 C1 -71.4(4) 1_556 . . . ?
Ag2 Ag2 O1 C1 -175.0(3) 5_668 . . . ?
O3 Ag1 O2 C1 63.7(4) 6_568 . . . ?
O4 Ag1 O2 C1 -85.7(4) 2_654 . . . ?
O5 Ag1 O2 C1 -163.3(4) . . . . ?
O7 Ag1 O2 C1 -177.5(3) 6_566 . . . ?
O3 Ag1 O5 C18 92.0(4) 6_568 . . . ?
O2 Ag1 O5 C18 -21.4(4) . . . . ?
O4 Ag1 O5 C18 -128.6(4) 2_654 . . . ?
O7 Ag1 O5 C18 153.2(4) 6_566 . . . ?
O3 Ag1 O5 Ag2 -125.45(14) 6_568 . . 1_554 ?
O2 Ag1 O5 Ag2 121.19(12) . . . 1_554 ?
O4 Ag1 O5 Ag2 13.95(10) 2_654 . . 1_554 ?
O7 Ag1 O5 Ag2 -64.20(11) 6_566 . . 1_554 ?
Ag1 O2 C1 O1 3.3(6) . . . . ?
Ag1 O2 C1 C2 -175.0(3) . . . . ?
Ag2 O1 C1 O2 -37.9(6) . . . . ?
Ag2 O1 C1 C2 140.5(3) . . . . ?
O2 C1 C2 C7 164.6(4) . . . . ?
O1 C1 C2 C7 -13.8(6) . . . . ?
O2 C1 C2 C3 -13.1(7) . . . . ?
O1 C1 C2 C3 168.5(4) . . . . ?
C7 C2 C3 C4 -0.4(7) . . . . ?
C1 C2 C3 C4 177.3(4) . . . . ?
C2 C3 C4 C5 -0.8(7) . . . . ?
C3 C4 C5 C6 1.7(7) . . . . ?
C3 C4 C5 C8 179.4(4) . . . . ?
C4 C5 C6 C7 -1.5(7) . . . . ?
C8 C5 C6 C7 -179.0(4) . . . . ?
C5 C6 C7 C2 0.4(7) . . . . ?
C3 C2 C7 C6 0.6(7) . . . . ?
C1 C2 C7 C6 -177.2(4) . . . . ?
C6 C5 C8 C11 -135.9(4) . . . . ?
C4 C5 C8 C11 46.6(5) . . . . ?
C6 C5 C8 C9 -17.0(6) . . . . ?
C4 C5 C8 C9 165.5(4) . . . . ?
C6 C5 C8 C10 100.9(5) . . . . ?
C4 C5 C8 C10 -76.6(5) . . . . ?
C5 C8 C9 F1 69.4(5) . . . . ?
C11 C8 C9 F1 -168.1(4) . . . . ?
C10 C8 C9 F1 -47.4(5) . . . . ?
C5 C8 C9 F3 -169.8(4) . . . . ?
C11 C8 C9 F3 -47.4(5) . . . . ?
C10 C8 C9 F3 73.4(5) . . . . ?
C5 C8 C9 F2 -51.1(5) . . . . ?
C11 C8 C9 F2 71.4(4) . . . . ?
C10 C8 C9 F2 -167.9(3) . . . . ?
C5 C8 C10 F4 -43.8(5) . . . . ?
C11 C8 C10 F4 -166.7(4) . . . . ?
C9 C8 C10 F4 76.8(5) . . . . ?
C5 C8 C10 F5 76.6(4) . . . . ?
C11 C8 C10 F5 -46.2(5) . . . . ?
C9 C8 C10 F5 -162.7(4) . . . . ?
C5 C8 C10 F6 -163.8(3) . . . . ?
C11 C8 C10 F6 73.4(5) . . . . ?
C9 C8 C10 F6 -43.1(5) . . . . ?
C5 C8 C11 C17 -151.9(4) . . . . ?
C9 C8 C11 C17 85.4(5) . . . . ?
C10 C8 C11 C17 -32.4(6) . . . . ?
C5 C8 C11 C12 35.4(5) . . . . ?
C9 C8 C11 C12 -87.2(5) . . . . ?
C10 C8 C11 C12 155.0(4) . . . . ?
C17 C11 C12 C13 -1.6(7) . . . . ?
C8 C11 C12 C13 171.4(4) . . . . ?
C11 C12 C13 C14 1.6(7) . . . . ?
C12 C13 C14 C16 0.8(7) . . . . ?
C12 C13 C14 C15 -175.5(4) . . . . ?
Ag1 O3 C15 O4 -52.4(5) 8_658 . . . ?
Ag1 O3 C15 C14 126.8(4) 8_658 . . . ?
Ag2 O4 C15 O3 -19.5(5) 8_658 . . . ?
Ag1 O4 C15 O3 97.2(5) 4_465 . . . ?
Ag2 O4 C15 O3 -114.0(4) 4_464 . . . ?
Ag2 O4 C15 C14 161.2(3) 8_658 . . . ?
Ag1 O4 C15 C14 -82.1(4) 4_465 . . . ?
Ag2 O4 C15 C14 66.8(5) 4_464 . . . ?
C16 C14 C15 O3 -168.5(4) . . . . ?
C13 C14 C15 O3 7.6(7) . . . . ?
C16 C14 C15 O4 10.7(6) . . . . ?
C13 C14 C15 O4 -173.1(4) . . . . ?
C13 C14 C16 C17 -3.1(7) . . . . ?
C15 C14 C16 C17 173.1(4) . . . . ?
C14 C16 C17 C11 3.1(7) . . . . ?
C12 C11 C17 C16 -0.7(6) . . . . ?
C8 C11 C17 C16 -173.5(4) . . . . ?
Ag1 O5 C18 O6 19.7(7) . . . . ?
Ag2 O5 C18 O6 -112.3(4) 1_554 . . . ?
Ag1 O5 C18 C19 -157.4(3) . . . . ?
Ag2 O5 C18 C19 70.6(5) 1_554 . . . ?
O5 C18 C19 C20 7.3(7) . . . . ?
O6 C18 C19 C20 -170.0(4) . . . . ?
O5 C18 C19 C24 -179.1(4) . . . . ?
O6 C18 C19 C24 3.6(6) . . . . ?
C24 C19 C20 C21 -2.0(7) . . . . ?
C18 C19 C20 C21 171.7(4) . . . . ?
C19 C20 C21 C22 0.8(7) . . . . ?
C20 C21 C22 C23 0.3(7) . . . . ?
C20 C21 C22 C25 -175.4(4) . . . . ?
C21 C22 C23 C24 -0.1(7) . . . . ?
C25 C22 C23 C24 175.9(4) . . . . ?
C22 C23 C24 C19 -1.2(7) . . . . ?
C20 C19 C24 C23 2.2(7) . . . . ?
C18 C19 C24 C23 -171.5(4) . . . . ?
C21 C22 C25 C26 -24.4(6) . . . . ?
C23 C22 C25 C26 159.9(4) . . . . ?
C21 C22 C25 C27 93.9(5) . . . . ?
C23 C22 C25 C27 -81.8(5) . . . . ?
C21 C22 C25 C28 -145.2(4) . . . . ?
C23 C22 C25 C28 39.1(5) . . . . ?
C22 C25 C26 F8 72.6(5) . . . . ?
C27 C25 C26 F8 -45.1(5) . . . . ?
C28 C25 C26 F8 -165.4(4) . . . . ?
C22 C25 C26 F9 -166.1(4) . . . . ?
C27 C25 C26 F9 76.2(5) . . . . ?
C28 C25 C26 F9 -44.2(5) . . . . ?
C22 C25 C26 F7 -47.4(5) . . . . ?
C27 C25 C26 F7 -165.1(4) . . . . ?
C28 C25 C26 F7 74.6(4) . . . . ?
C22 C25 C27 F11 -48.9(5) . . . . ?
C26 C25 C27 F11 72.7(5) . . . . ?
C28 C25 C27 F11 -169.1(4) . . . . ?
C22 C25 C27 F12 -169.3(4) . . . . ?
C26 C25 C27 F12 -47.7(5) . . . . ?
C28 C25 C27 F12 70.5(5) . . . . ?
C22 C25 C27 F10 70.0(4) . . . . ?
C26 C25 C27 F10 -168.4(4) . . . . ?
C28 C25 C27 F10 -50.2(5) . . . . ?
C22 C25 C28 C29 -135.1(5) . . . . ?
C26 C25 C28 C29 101.2(5) . . . . ?
C27 C25 C28 C29 -17.0(6) . . . . ?
C22 C25 C28 C33 43.2(5) . . . . ?
C26 C25 C28 C33 -80.4(5) . . . . ?
C27 C25 C28 C33 161.4(4) . . . . ?
C33 C28 C29 C30 -3.9(7) . . . . ?
C25 C28 C29 C30 174.4(4) . . . . ?
C28 C29 C30 C31 0.5(7) . . . . ?
C29 C30 C31 C32 2.6(7) . . . . ?
C29 C30 C31 C34 -173.4(4) . . . . ?
C30 C31 C32 C33 -2.2(7) . . . . ?
C34 C31 C32 C33 173.8(4) . . . . ?
C31 C32 C33 C28 -1.4(7) . . . . ?
C29 C28 C33 C32 4.4(7) . . . . ?
C25 C28 C33 C32 -174.1(4) . . . . ?
Ag2 O7 C34 O8 -22.2(6) 4_463 . . . ?
Ag1 O7 C34 O8 123.1(5) 8_656 . . . ?
Ag2 O7 C34 C31 155.5(3) 4_463 . . . ?
Ag1 O7 C34 C31 -59.2(7) 8_656 . . . ?
C30 C31 C34 O7 -9.2(7) . . . . ?
C32 C31 C34 O7 174.9(5) . . . . ?
C30 C31 C34 O8 168.7(4) . . . . ?
C32 C31 C34 O8 -7.3(6) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.858
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.112

#===END


