# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'Eva Hevia'
'A R Kennedy'
'Jan Klett'
'Zoe Livingstone'
'Matthew D McCall'

_publ_contact_author_name        'Eva Hevia'
_publ_contact_author_email       EVA.HEVIA@STRATH.AC.UK

_publ_section_title              
;
New Insights into Addition Reactions of Dialkylzinc
Reagents to Trifluoromethyl Ketones: Structural Authentication of a
?-hydride Elimination Product Containing a Tetranuclear Zinc Chain.
;

# Attachment 'cif.cif'

data_jkzoe2t
_database_code_depnum_ccdc_archive 'CCDC 736434'

#----------------------------------------------------
#------------COMPOUND 2------------------------------
#----------------------------------------------------

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H27 F3 N2 O Zn'
_chemical_formula_weight         385.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21

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

_cell_length_a                   8.2967(4)
_cell_length_b                   12.6431(4)
_cell_length_c                   9.5096(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.426(5)
_cell_angle_gamma                90.00
_cell_volume                     940.73(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    3127
_cell_measurement_theta_min      3.48
_cell_measurement_theta_max      68.00

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             404
_exptl_absorpt_coefficient_mu    2.103
_exptl_absorpt_correction_T_min  0.80762
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54180
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4909
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         4.93
_diffrn_reflns_theta_max         68.69
_reflns_number_total             4909
_reflns_number_gt                3892
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Sample twinned by 180 degree rotation about 1 0 0.
Shelx HKLF5 file created. BASF refines to 0.31141.
This gave MUCH improved R, thermal ellipsoid shapes and
residual electron density.

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0761P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    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   0.09(4)
_refine_ls_number_reflns         4909
_refine_ls_number_parameters     212
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1172
_refine_ls_wR_factor_gt          0.1116
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      0.980
_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
Zn1 Zn 0.09797(8) 0.36708(5) 0.41593(6) 0.04060(18) Uani 1 1 d . . .
C1 C -0.1318(7) 0.3760(6) 0.4337(5) 0.0560(14) Uani 1 1 d . A .
H1A H -0.1868 0.4421 0.3884 0.084 Uiso 1 1 calc R . .
H1B H -0.1220 0.3747 0.5393 0.084 Uiso 1 1 calc R . .
H1C H -0.2008 0.3158 0.3823 0.084 Uiso 1 1 calc R . .
C2 C 0.1323(7) 0.2253(4) 0.1794(5) 0.0382(11) Uani 1 1 d . . .
O2 O 0.2037(4) 0.2938(3) 0.2938(3) 0.0414(8) Uani 1 1 d . A .
C20 C 0.0072(7) 0.2878(4) 0.0495(5) 0.0427(12) Uani 1 1 d . A .
F21 F -0.0778(4) 0.2289(2) -0.0704(3) 0.0614(9) Uani 1 1 d . . .
F22 F -0.1123(4) 0.33883(18) 0.0888(3) 0.0489(9) Uani 1 1 d . . .
F23 F 0.0876(3) 0.3655(3) -0.0024(2) 0.0515(6) Uani 1 1 d . . .
C21 C 0.2715(7) 0.1787(4) 0.1214(5) 0.0379(12) Uani 1 1 d . A .
C22 C 0.4249(7) 0.2302(4) 0.1544(5) 0.0434(12) Uani 1 1 d . . .
H22A H 0.4451 0.2923 0.2139 0.052 Uiso 1 1 calc R A .
C23 C 0.5517(7) 0.1923(5) 0.1013(6) 0.0506(14) Uani 1 1 d . A .
H23A H 0.6574 0.2288 0.1244 0.061 Uiso 1 1 calc R . .
C24 C 0.5239(9) 0.1016(5) 0.0151(7) 0.0537(17) Uani 1 1 d . . .
H24A H 0.6107 0.0752 -0.0201 0.064 Uiso 1 1 calc R A .
C25 C 0.3719(8) 0.0507(5) -0.0189(6) 0.0567(16) Uani 1 1 d . A .
H25A H 0.3526 -0.0115 -0.0782 0.068 Uiso 1 1 calc R . .
C26 C 0.2435(7) 0.0885(4) 0.0322(6) 0.0475(13) Uani 1 1 d . . .
H26A H 0.1369 0.0528 0.0062 0.057 Uiso 1 1 calc R A .
C11 C 0.0323(7) 0.1369(4) 0.2251(6) 0.0515(14) Uani 1 1 d . A .
H11A H 0.1123 0.0905 0.2981 0.077 Uiso 1 1 calc R . .
H11B H -0.0315 0.0957 0.1369 0.077 Uiso 1 1 calc R . .
H11C H -0.0477 0.1683 0.2694 0.077 Uiso 1 1 calc R . .
N11 N 0.3169(8) 0.3614(8) 0.6243(6) 0.0338(16) Uiso 0.680(11) 1 d P A 1
N14 N 0.1898(10) 0.5279(5) 0.4063(7) 0.0379(17) Uiso 0.680(11) 1 d P A 1
C111 C 0.4097(13) 0.2615(8) 0.6336(10) 0.045(2) Uiso 0.680(11) 1 d P A 1
H11D H 0.4333 0.2498 0.5404 0.068 Uiso 0.680(11) 1 calc PR A 1
H11E H 0.3402 0.2031 0.6497 0.068 Uiso 0.680(11) 1 calc PR A 1
H11F H 0.5178 0.2648 0.7169 0.068 Uiso 0.680(11) 1 calc PR A 1
C112 C 0.2643(13) 0.3534(7) 0.7576(10) 0.040(3) Uiso 0.680(11) 1 d P A 1
H11G H 0.3660 0.3479 0.8468 0.059 Uiso 0.680(11) 1 calc PR A 1
H11H H 0.1929 0.2905 0.7497 0.059 Uiso 0.680(11) 1 calc PR A 1
H11I H 0.1991 0.4166 0.7649 0.059 Uiso 0.680(11) 1 calc PR A 1
C12 C 0.4238(13) 0.4496(9) 0.6133(10) 0.046(2) Uiso 0.680(11) 1 d P A 1
H12A H 0.4867 0.4311 0.5446 0.056 Uiso 0.680(11) 1 calc PR A 1
H12B H 0.5086 0.4645 0.7126 0.056 Uiso 0.680(11) 1 calc PR A 1
C13 C 0.3145(12) 0.5483(7) 0.5555(9) 0.045(2) Uiso 0.680(11) 1 d P A 1
H13A H 0.2534 0.5678 0.6252 0.054 Uiso 0.680(11) 1 calc PR A 1
H13B H 0.3891 0.6083 0.5503 0.054 Uiso 0.680(11) 1 calc PR A 1
C141 C 0.0547(13) 0.6059(7) 0.3754(9) 0.049(2) Uiso 0.680(11) 1 d P A 1
H14A H 0.0116 0.6094 0.4595 0.073 Uiso 0.680(11) 1 calc PR A 1
H14B H -0.0385 0.5859 0.2848 0.073 Uiso 0.680(11) 1 calc PR A 1
H14C H 0.0996 0.6753 0.3608 0.073 Uiso 0.680(11) 1 calc PR A 1
C142 C 0.2732(11) 0.5334(6) 0.2890(8) 0.038(2) Uiso 0.680(11) 1 d P A 1
H14D H 0.3189 0.6047 0.2871 0.057 Uiso 0.680(11) 1 calc PR A 1
H14E H 0.1888 0.5172 0.1915 0.057 Uiso 0.680(11) 1 calc PR A 1
H14F H 0.3666 0.4818 0.3117 0.057 Uiso 0.680(11) 1 calc PR A 1
N11A N 0.301(2) 0.3230(12) 0.6155(15) 0.037(4) Uiso 0.320(11) 1 d P A 2
N14A N 0.264(2) 0.5097(11) 0.4252(16) 0.039(4) Uiso 0.320(11) 1 d P A 2
C12A C 0.453(2) 0.3972(15) 0.6178(18) 0.049(6) Uiso 0.320(11) 1 d P A 2
H12C H 0.5367 0.3995 0.7201 0.059 Uiso 0.320(11) 1 calc PR A 2
H12D H 0.5115 0.3677 0.5512 0.059 Uiso 0.320(11) 1 calc PR A 2
C14A C 0.345(3) 0.5056(16) 0.320(2) 0.055(5) Uiso 0.320(11) 1 d P A 2
H14G H 0.4167 0.5683 0.3289 0.083 Uiso 0.320(11) 1 calc PR A 2
H14H H 0.2584 0.5037 0.2200 0.083 Uiso 0.320(11) 1 calc PR A 2
H14I H 0.4154 0.4418 0.3352 0.083 Uiso 0.320(11) 1 calc PR A 2
C13A C 0.394(3) 0.509(2) 0.568(2) 0.073(7) Uiso 0.320(11) 1 d P A 2
H13C H 0.3486 0.5423 0.6415 0.088 Uiso 0.320(11) 1 calc PR A 2
H13D H 0.4922 0.5518 0.5638 0.088 Uiso 0.320(11) 1 calc PR A 2
C14B C 0.156(3) 0.6054(17) 0.410(2) 0.065(6) Uiso 0.320(11) 1 d P A 2
H14J H 0.2053 0.6636 0.3694 0.098 Uiso 0.320(11) 1 calc PR A 2
H14K H 0.1518 0.6256 0.5082 0.098 Uiso 0.320(11) 1 calc PR A 2
H14L H 0.0406 0.5903 0.3428 0.098 Uiso 0.320(11) 1 calc PR A 2
C11A C 0.229(3) 0.3809(16) 0.740(2) 0.041(6) Uiso 0.320(11) 1 d P A 2
H11J H 0.1505 0.3328 0.7665 0.061 Uiso 0.320(11) 1 calc PR A 2
H11K H 0.1679 0.4461 0.6977 0.061 Uiso 0.320(11) 1 calc PR A 2
H11L H 0.3251 0.3980 0.8300 0.061 Uiso 0.320(11) 1 calc PR A 2
C11B C 0.354(3) 0.2183(15) 0.620(2) 0.043(5) Uiso 0.320(11) 1 d P A 2
H11M H 0.3727 0.2005 0.5265 0.064 Uiso 0.320(11) 1 calc PR A 2
H11N H 0.2658 0.1719 0.6338 0.064 Uiso 0.320(11) 1 calc PR A 2
H11O H 0.4608 0.2088 0.7035 0.064 Uiso 0.320(11) 1 calc PR A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0478(4) 0.0375(3) 0.0392(3) 0.0007(4) 0.0181(3) -0.0019(5)
C1 0.070(3) 0.045(3) 0.047(2) -0.004(3) 0.012(2) 0.002(4)
C2 0.032(3) 0.043(2) 0.043(3) 0.000(2) 0.018(2) -0.004(3)
O2 0.036(2) 0.0450(17) 0.0460(18) -0.0019(15) 0.0171(16) -0.0073(17)
C20 0.038(3) 0.040(3) 0.052(3) 0.000(2) 0.019(3) 0.002(3)
F21 0.056(2) 0.0627(17) 0.0570(18) -0.0150(15) 0.0070(17) 0.0033(18)
F22 0.0427(16) 0.050(2) 0.0578(15) 0.0069(13) 0.0217(13) 0.0110(14)
F23 0.0546(16) 0.0543(13) 0.0532(13) 0.015(2) 0.0280(13) 0.009(2)
C21 0.037(3) 0.036(2) 0.044(3) 0.002(2) 0.018(2) -0.001(2)
C22 0.038(3) 0.052(3) 0.043(3) 0.005(2) 0.018(2) -0.005(3)
C23 0.033(3) 0.066(4) 0.057(3) 0.014(3) 0.021(3) 0.002(3)
C24 0.056(5) 0.065(4) 0.052(3) 0.007(3) 0.032(3) 0.017(4)
C25 0.057(4) 0.061(4) 0.055(3) 0.001(3) 0.022(3) 0.015(3)
C26 0.033(3) 0.055(3) 0.060(3) -0.006(3) 0.022(3) -0.002(3)
C11 0.044(3) 0.046(3) 0.074(4) -0.010(3) 0.033(3) 0.000(3)

_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 O2 1.912(3) . ?
Zn1 C1 1.972(5) . ?
Zn1 N11A 2.151(15) . ?
Zn1 N14 2.184(6) . ?
Zn1 N11 2.199(6) . ?
Zn1 N14A 2.256(14) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 O2 1.362(6) . ?
C2 C11 1.538(7) . ?
C2 C20 1.541(7) . ?
C2 C21 1.553(7) . ?
C20 F22 1.336(5) . ?
C20 F21 1.348(5) . ?
C20 F23 1.369(6) . ?
C21 C22 1.369(7) . ?
C21 C26 1.394(6) . ?
C22 C23 1.395(7) . ?
C22 H22A 0.9500 . ?
C23 C24 1.383(9) . ?
C23 H23A 0.9500 . ?
C24 C25 1.356(8) . ?
C24 H24A 0.9500 . ?
C25 C26 1.393(7) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
N11 C12 1.451(13) . ?
N11 C111 1.466(12) . ?
N11 C112 1.475(11) . ?
N14 C141 1.447(11) . ?
N14 C13 1.475(10) . ?
N14 C142 1.497(10) . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
C112 H11I 0.9800 . ?
C12 C13 1.533(13) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C141 H14A 0.9800 . ?
C141 H14B 0.9800 . ?
C141 H14C 0.9800 . ?
C142 H14D 0.9800 . ?
C142 H14E 0.9800 . ?
C142 H14F 0.9800 . ?
N11A C11B 1.39(2) . ?
N11A C12A 1.57(2) . ?
N11A C11A 1.67(3) . ?
N14A C14A 1.38(2) . ?
N14A C13A 1.42(2) . ?
N14A C14B 1.48(2) . ?
C12A C13A 1.52(3) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C14A H14G 0.9800 . ?
C14A H14H 0.9800 . ?
C14A H14I 0.9800 . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C14B H14J 0.9800 . ?
C14B H14K 0.9800 . ?
C14B H14L 0.9800 . ?
C11A H11J 0.9800 . ?
C11A H11K 0.9800 . ?
C11A H11L 0.9800 . ?
C11B H11M 0.9800 . ?
C11B H11N 0.9800 . ?
C11B H11O 0.9800 . ?

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
O2 Zn1 C1 137.0(2) . . ?
O2 Zn1 N11A 91.5(4) . . ?
C1 Zn1 N11A 115.8(5) . . ?
O2 Zn1 N14 100.9(2) . . ?
C1 Zn1 N14 108.1(3) . . ?
N11A Zn1 N14 95.5(4) . . ?
O2 Zn1 N11 97.1(2) . . ?
C1 Zn1 N11 117.2(2) . . ?
N11A Zn1 N11 13.2(4) . . ?
N14 Zn1 N11 82.7(3) . . ?
O2 Zn1 N14A 90.7(4) . . ?
C1 Zn1 N14A 123.2(5) . . ?
N11A Zn1 N14A 83.3(6) . . ?
N14 Zn1 N14A 16.2(4) . . ?
N11 Zn1 N14A 71.3(4) . . ?
Zn1 C1 H1A 109.5 . . ?
Zn1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Zn1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 C11 111.6(4) . . ?
O2 C2 C20 108.2(4) . . ?
C11 C2 C20 108.4(4) . . ?
O2 C2 C21 110.3(4) . . ?
C11 C2 C21 111.1(4) . . ?
C20 C2 C21 106.9(4) . . ?
C2 O2 Zn1 128.9(3) . . ?
F22 C20 F21 106.0(4) . . ?
F22 C20 F23 104.4(4) . . ?
F21 C20 F23 105.8(4) . . ?
F22 C20 C2 112.8(4) . . ?
F21 C20 C2 114.7(4) . . ?
F23 C20 C2 112.2(4) . . ?
C22 C21 C26 118.8(5) . . ?
C22 C21 C2 118.9(4) . . ?
C26 C21 C2 122.2(5) . . ?
C21 C22 C23 120.6(5) . . ?
C21 C22 H22A 119.7 . . ?
C23 C22 H22A 119.7 . . ?
C24 C23 C22 120.2(6) . . ?
C24 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 . . ?
C25 C24 C23 119.5(6) . . ?
C25 C24 H24A 120.2 . . ?
C23 C24 H24A 120.2 . . ?
C24 C25 C26 120.8(6) . . ?
C24 C25 H25A 119.6 . . ?
C26 C25 H25A 119.6 . . ?
C25 C26 C21 120.0(5) . . ?
C25 C26 H26A 120.0 . . ?
C21 C26 H26A 120.0 . . ?
C2 C11 H11A 109.5 . . ?
C2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 N11 C111 110.2(7) . . ?
C12 N11 C112 118.5(8) . . ?
C111 N11 C112 100.9(7) . . ?
C12 N11 Zn1 104.6(5) . . ?
C111 N11 Zn1 110.0(5) . . ?
C112 N11 Zn1 112.6(5) . . ?
C141 N14 C13 108.9(6) . . ?
C141 N14 C142 109.6(6) . . ?
C13 N14 C142 111.0(6) . . ?
C141 N14 Zn1 112.7(5) . . ?
C13 N14 Zn1 105.4(5) . . ?
C142 N14 Zn1 109.2(4) . . ?
N11 C12 C13 110.4(8) . . ?
N11 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
N11 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
N14 C13 C12 110.2(7) . . ?
N14 C13 H13A 109.6 . . ?
C12 C13 H13A 109.6 . . ?
N14 C13 H13B 109.6 . . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C11B N11A C12A 109.1(15) . . ?
C11B N11A C11A 125.5(14) . . ?
C12A N11A C11A 101.9(12) . . ?
C11B N11A Zn1 114.9(11) . . ?
C12A N11A Zn1 104.3(9) . . ?
C11A N11A Zn1 98.7(11) . . ?
C14A N14A C13A 107.6(17) . . ?
C14A N14A C14B 112.5(14) . . ?
C13A N14A C14B 109.6(16) . . ?
C14A N14A Zn1 112.3(12) . . ?
C13A N14A Zn1 106.9(13) . . ?
C14B N14A Zn1 107.8(12) . . ?
C13A C12A N11A 112.2(15) . . ?
C13A C12A H12C 109.2 . . ?
N11A C12A H12C 109.2 . . ?
C13A C12A H12D 109.2 . . ?
N11A C12A H12D 109.2 . . ?
H12C C12A H12D 107.9 . . ?
N14A C14A H14G 109.5 . . ?
N14A C14A H14H 109.5 . . ?
H14G C14A H14H 109.5 . . ?
N14A C14A H14I 109.5 . . ?
H14G C14A H14I 109.5 . . ?
H14H C14A H14I 109.5 . . ?
N14A C13A C12A 111.4(17) . . ?
N14A C13A H13C 109.3 . . ?
C12A C13A H13C 109.3 . . ?
N14A C13A H13D 109.3 . . ?
C12A C13A H13D 109.3 . . ?
H13C C13A H13D 108.0 . . ?
N14A C14B H14J 109.5 . . ?
N14A C14B H14K 109.5 . . ?
H14J C14B H14K 109.5 . . ?
N14A C14B H14L 109.5 . . ?
H14J C14B H14L 109.5 . . ?
H14K C14B H14L 109.5 . . ?
N11A C11A H11J 109.5 . . ?
N11A C11A H11K 109.5 . . ?
H11J C11A H11K 109.5 . . ?
N11A C11A H11L 109.5 . . ?
H11J C11A H11L 109.5 . . ?
H11K C11A H11L 109.5 . . ?
N11A C11B H11M 109.5 . . ?
N11A C11B H11N 109.5 . . ?
H11M C11B H11N 109.5 . . ?
N11A C11B H11O 109.5 . . ?
H11M C11B H11O 109.5 . . ?
H11N C11B H11O 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
C11 C2 O2 Zn1 -51.5(5) . . . . ?
C20 C2 O2 Zn1 67.7(5) . . . . ?
C21 C2 O2 Zn1 -175.6(3) . . . . ?
C1 Zn1 O2 C2 0.8(5) . . . . ?
N11A Zn1 O2 C2 132.7(5) . . . . ?
N14 Zn1 O2 C2 -131.3(4) . . . . ?
N11 Zn1 O2 C2 144.8(4) . . . . ?
N14A Zn1 O2 C2 -144.0(5) . . . . ?
O2 C2 C20 F22 -56.3(5) . . . . ?
C11 C2 C20 F22 64.9(5) . . . . ?
C21 C2 C20 F22 -175.2(4) . . . . ?
O2 C2 C20 F21 -177.9(4) . . . . ?
C11 C2 C20 F21 -56.6(5) . . . . ?
C21 C2 C20 F21 63.3(5) . . . . ?
O2 C2 C20 F23 61.3(5) . . . . ?
C11 C2 C20 F23 -177.4(4) . . . . ?
C21 C2 C20 F23 -57.5(5) . . . . ?
O2 C2 C21 C22 -18.8(6) . . . . ?
C11 C2 C21 C22 -143.2(5) . . . . ?
C20 C2 C21 C22 98.7(5) . . . . ?
O2 C2 C21 C26 163.6(4) . . . . ?
C11 C2 C21 C26 39.2(6) . . . . ?
C20 C2 C21 C26 -78.9(5) . . . . ?
C26 C21 C22 C23 -0.8(7) . . . . ?
C2 C21 C22 C23 -178.5(4) . . . . ?
C21 C22 C23 C24 -0.3(8) . . . . ?
C22 C23 C24 C25 0.8(8) . . . . ?
C23 C24 C25 C26 -0.1(9) . . . . ?
C24 C25 C26 C21 -1.1(8) . . . . ?
C22 C21 C26 C25 1.5(7) . . . . ?
C2 C21 C26 C25 179.1(5) . . . . ?
O2 Zn1 N11 C12 83.0(6) . . . . ?
C1 Zn1 N11 C12 -123.8(6) . . . . ?
N11A Zn1 N11 C12 149(3) . . . . ?
N14 Zn1 N11 C12 -17.1(6) . . . . ?
N14A Zn1 N11 C12 -5.4(7) . . . . ?
O2 Zn1 N11 C111 -35.3(6) . . . . ?
C1 Zn1 N11 C111 117.9(6) . . . . ?
N11A Zn1 N11 C111 31(2) . . . . ?
N14 Zn1 N11 C111 -135.5(6) . . . . ?
N14A Zn1 N11 C111 -123.7(7) . . . . ?
O2 Zn1 N11 C112 -147.0(7) . . . . ?
C1 Zn1 N11 C112 6.2(9) . . . . ?
N11A Zn1 N11 C112 -81(2) . . . . ?
N14 Zn1 N11 C112 112.8(7) . . . . ?
N14A Zn1 N11 C112 124.6(8) . . . . ?
O2 Zn1 N14 C141 132.7(5) . . . . ?
C1 Zn1 N14 C141 -15.1(5) . . . . ?
N11A Zn1 N14 C141 -134.6(6) . . . . ?
N11 Zn1 N14 C141 -131.4(5) . . . . ?
N14A Zn1 N14 C141 -175.4(19) . . . . ?
O2 Zn1 N14 C13 -108.6(5) . . . . ?
C1 Zn1 N14 C13 103.5(5) . . . . ?
N11A Zn1 N14 C13 -16.0(7) . . . . ?
N11 Zn1 N14 C13 -12.8(5) . . . . ?
N14A Zn1 N14 C13 -56.7(16) . . . . ?
O2 Zn1 N14 C142 10.7(5) . . . . ?
C1 Zn1 N14 C142 -137.2(5) . . . . ?
N11A Zn1 N14 C142 103.3(6) . . . . ?
N11 Zn1 N14 C142 106.5(5) . . . . ?
N14A Zn1 N14 C142 62.6(16) . . . . ?
C111 N11 C12 C13 162.4(7) . . . . ?
C112 N11 C12 C13 -82.2(9) . . . . ?
Zn1 N11 C12 C13 44.2(8) . . . . ?
C141 N14 C13 C12 161.3(7) . . . . ?
C142 N14 C13 C12 -77.9(8) . . . . ?
Zn1 N14 C13 C12 40.2(8) . . . . ?
N11 C12 C13 N14 -60.3(9) . . . . ?
O2 Zn1 N11A C11B -43.5(13) . . . . ?
C1 Zn1 N11A C11B 102.2(13) . . . . ?
N14 Zn1 N11A C11B -144.6(13) . . . . ?
N11 Zn1 N11A C11B -159(3) . . . . ?
N14A Zn1 N11A C11B -134.1(14) . . . . ?
O2 Zn1 N11A C12A 75.8(10) . . . . ?
C1 Zn1 N11A C12A -138.5(9) . . . . ?
N14 Zn1 N11A C12A -25.3(10) . . . . ?
N11 Zn1 N11A C12A -39(2) . . . . ?
N14A Zn1 N11A C12A -14.7(10) . . . . ?
O2 Zn1 N11A C11A -179.5(9) . . . . ?
C1 Zn1 N11A C11A -33.8(11) . . . . ?
N14 Zn1 N11A C11A 79.4(9) . . . . ?
N11 Zn1 N11A C11A 65(2) . . . . ?
N14A Zn1 N11A C11A 90.0(10) . . . . ?
O2 Zn1 N14A C14A 14.4(13) . . . . ?
C1 Zn1 N14A C14A -137.6(12) . . . . ?
N11A Zn1 N14A C14A 105.9(13) . . . . ?
N14 Zn1 N14A C14A -115(2) . . . . ?
N11 Zn1 N14A C14A 111.6(13) . . . . ?
O2 Zn1 N14A C13A -103.4(13) . . . . ?
C1 Zn1 N14A C13A 104.6(13) . . . . ?
N11A Zn1 N14A C13A -11.9(14) . . . . ?
N14 Zn1 N14A C13A 127(2) . . . . ?
N11 Zn1 N14A C13A -6.1(13) . . . . ?
O2 Zn1 N14A C14B 138.9(10) . . . . ?
C1 Zn1 N14A C14B -13.1(12) . . . . ?
N11A Zn1 N14A C14B -129.7(11) . . . . ?
N14 Zn1 N14A C14B 9.5(14) . . . . ?
N11 Zn1 N14A C14B -123.9(11) . . . . ?
C11B N11A C12A C13A 163.2(15) . . . . ?
C11A N11A C12A C13A -62.4(17) . . . . ?
Zn1 N11A C12A C13A 40.0(16) . . . . ?
C14A N14A C13A C12A -83(2) . . . . ?
C14B N14A C13A C12A 154.0(17) . . . . ?
Zn1 N14A C13A C12A 37.4(19) . . . . ?
N11A C12A C13A N14A -55(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        65.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.071

#===END

#----------------------------------------------
#---------------COMPOUND 5-------------------
#-----------------------------------------------

data_jkmat3
_database_code_depnum_ccdc_archive 'CCDC 736435'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H54 F18 O6 Zn4'
_chemical_formula_weight         1426.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.2839 1.4301 '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'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.7331(4)
_cell_length_b                   12.0496(4)
_cell_length_c                   12.6837(3)
_cell_angle_alpha                96.141(2)
_cell_angle_beta                 113.380(3)
_cell_angle_gamma                98.272(3)
_cell_volume                     1465.52(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    16163
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      30.83

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             720
_exptl_absorpt_coefficient_mu    1.722
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34585
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.67
_diffrn_reflns_theta_max         30.00
_reflns_number_total             8333
_reflns_number_gt                5873
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1246P)^2^+0.2781P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8333
_refine_ls_number_parameters     391
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0602
_refine_ls_wR_factor_ref         0.2032
_refine_ls_wR_factor_gt          0.1950
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.125
_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
Zn1 Zn 0.12173(4) 0.09471(3) 0.05833(3) 0.03415(14) Uani 1 1 d . . .
Zn2 Zn 0.32288(5) 0.31636(4) 0.15628(4) 0.04869(16) Uani 1 1 d . . .
F11 F -0.2712(3) 0.1875(2) -0.0224(2) 0.0661(7) Uani 1 1 d . . .
F12 F -0.3352(3) 0.1420(3) 0.1096(3) 0.0736(9) Uani 1 1 d . . .
F13 F -0.3502(2) 0.0138(2) -0.0274(2) 0.0529(6) Uani 1 1 d . . .
F21 F 0.0475(4) 0.4108(3) -0.0577(3) 0.0739(9) Uani 1 1 d . . .
F22 F 0.2324(4) 0.4271(3) -0.0823(3) 0.0781(9) Uani 1 1 d . . .
F23 F 0.0393(3) 0.3801(3) -0.2301(2) 0.0674(8) Uani 1 1 d . . .
F31 F 0.3241(3) 0.0022(2) 0.4220(2) 0.0552(7) Uani 0.90 1 d P . .
F32 F 0.3624(3) -0.0396(2) 0.2705(3) 0.0496(6) Uani 0.90 1 d P . .
F33 F 0.1586(3) -0.0185(2) 0.2506(3) 0.0515(7) Uani 0.90 1 d P . .
F31A F 0.225(3) -0.064(2) 0.2010(18) 0.071(8) Uiso 0.10 1 d PD A 2
F32A F 0.214(3) 0.005(3) 0.356(3) 0.086(10) Uiso 0.10 1 d PD A 2
F33A F 0.386(3) -0.060(2) 0.340(3) 0.061(7) Uiso 0.10 1 d PD A 2
O1 O -0.0693(2) 0.0538(2) 0.0438(2) 0.0365(5) Uani 1 1 d . . .
O2 O 0.1772(3) 0.2322(2) 0.0050(2) 0.0455(6) Uani 1 1 d . . .
O3 O 0.2857(2) 0.1665(2) 0.2005(2) 0.0339(5) Uani 1 1 d . A .
C1 C -0.1267(4) 0.0921(3) 0.1190(3) 0.0389(8) Uani 1 1 d . . .
H1A H -0.1349 0.0312 0.1649 0.047 Uiso 1 1 calc R . .
C2 C 0.1072(5) 0.2389(4) -0.1152(4) 0.0575(11) Uani 1 1 d . . .
H2A H 0.0115 0.1910 -0.1471 0.069 Uiso 1 1 calc R . .
C3 C 0.3343(4) 0.1495(3) 0.3159(3) 0.0380(7) Uani 1 1 d . . .
H3A H 0.2871 0.1911 0.3567 0.046 Uiso 1 1 calc R A .
C4 C 0.4532(5) 0.4663(4) 0.2205(4) 0.0594(12) Uani 1 1 d . . .
C10 C -0.2713(4) 0.1079(4) 0.0450(4) 0.0455(9) Uani 1 1 d . . .
C11 C -0.0352(4) 0.1999(3) 0.2044(3) 0.0381(7) Uani 1 1 d . . .
C12 C 0.0065(4) 0.2960(4) 0.1677(4) 0.0470(9) Uani 1 1 d . . .
H12A H -0.0234 0.2968 0.0866 0.056 Uiso 1 1 calc R . .
C13 C 0.0915(5) 0.3912(4) 0.2481(4) 0.0546(10) Uani 1 1 d . . .
H13A H 0.1194 0.4578 0.2226 0.065 Uiso 1 1 calc R . .
C14 C 0.1370(5) 0.3893(4) 0.3687(4) 0.0556(11) Uani 1 1 d . . .
H14A H 0.1961 0.4545 0.4246 0.067 Uiso 1 1 calc R . .
C15 C 0.0957(4) 0.2932(4) 0.4046(4) 0.0500(10) Uani 1 1 d . . .
H15A H 0.1261 0.2913 0.4855 0.060 Uiso 1 1 calc R . .
C16 C 0.0099(4) 0.1994(3) 0.3232(3) 0.0410(8) Uani 1 1 d . . .
H16A H -0.0189 0.1330 0.3486 0.049 Uiso 1 1 calc R . .
C20 C 0.0966(6) 0.3601(4) -0.1233(4) 0.0576(11) Uani 1 1 d . . .
C21 C 0.1822(4) 0.1962(4) -0.1859(3) 0.0418(8) Uani 1 1 d . . .
C22 C 0.3216(4) 0.1897(4) -0.1405(4) 0.0470(9) Uani 1 1 d . . .
H22A H 0.3792 0.2205 -0.0606 0.056 Uiso 1 1 calc R . .
C23 C 0.3773(5) 0.1394(5) -0.2093(5) 0.0631(13) Uani 1 1 d . . .
H23A H 0.4725 0.1350 -0.1764 0.076 Uiso 1 1 calc R . .
C24 C 0.2976(6) 0.0964(5) -0.3229(5) 0.0659(13) Uani 1 1 d . . .
H24A H 0.3372 0.0627 -0.3700 0.079 Uiso 1 1 calc R . .
C25 C 0.1612(6) 0.1008(4) -0.3705(4) 0.0633(13) Uani 1 1 d . . .
H25A H 0.1057 0.0697 -0.4507 0.076 Uiso 1 1 calc R . .
C26 C 0.1015(4) 0.1507(4) -0.3025(4) 0.0544(11) Uani 1 1 d . . .
H26A H 0.0059 0.1534 -0.3363 0.065 Uiso 1 1 calc R . .
C30 C 0.2971(4) 0.0216(3) 0.3140(3) 0.0442(9) Uani 1 1 d D A .
C31 C 0.4892(4) 0.1904(3) 0.3812(3) 0.0405(8) Uani 1 1 d . A .
C32 C 0.5735(4) 0.1886(4) 0.3243(4) 0.0546(11) Uani 1 1 d . . .
H32A H 0.5344 0.1560 0.2436 0.066 Uiso 1 1 calc R A .
C33 C 0.7158(5) 0.2332(5) 0.3815(5) 0.0676(14) Uani 1 1 d . A .
H33A H 0.7728 0.2356 0.3402 0.081 Uiso 1 1 calc R . .
C34 C 0.7711(5) 0.2740(4) 0.5009(4) 0.0625(13) Uani 1 1 d . . .
H34A H 0.8686 0.3005 0.5415 0.075 Uiso 1 1 calc R A .
C35 C 0.6928(5) 0.2778(4) 0.5621(4) 0.0583(12) Uani 1 1 d . A .
H35A H 0.7341 0.3075 0.6435 0.070 Uiso 1 1 calc R . .
C36 C 0.5450(5) 0.2354(4) 0.5007(4) 0.0529(10) Uani 1 1 d . . .
H36A H 0.4867 0.2381 0.5407 0.064 Uiso 1 1 calc R A .
C41 C 0.5104(6) 0.4884(4) 0.3536(4) 0.0620(12) Uani 1 1 d . . .
H41A H 0.5746 0.5626 0.3851 0.093 Uiso 1 1 calc R . .
H41B H 0.5596 0.4283 0.3841 0.093 Uiso 1 1 calc R . .
H41C H 0.4338 0.4886 0.3771 0.093 Uiso 1 1 calc R . .
C42 C 0.5711(7) 0.4656(6) 0.1840(6) 0.092(2) Uani 1 1 d . . .
H42A H 0.6356 0.5396 0.2153 0.139 Uiso 1 1 calc R . .
H42B H 0.5341 0.4513 0.0985 0.139 Uiso 1 1 calc R . .
H42C H 0.6201 0.4053 0.2143 0.139 Uiso 1 1 calc R . .
C43 C 0.3823(7) 0.5654(4) 0.1770(5) 0.085(2) Uani 1 1 d . . .
H43A H 0.4502 0.6375 0.2105 0.127 Uiso 1 1 calc R . .
H43B H 0.3064 0.5677 0.2011 0.127 Uiso 1 1 calc R . .
H43C H 0.3453 0.5538 0.0916 0.127 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0288(2) 0.0355(2) 0.0288(2) 0.00113(16) 0.00509(16) 0.00241(15)
Zn2 0.0569(3) 0.0376(3) 0.0467(3) 0.0040(2) 0.0240(2) -0.0090(2)
F11 0.0601(16) 0.0651(17) 0.0578(16) 0.0195(13) 0.0040(13) 0.0215(13)
F12 0.0416(13) 0.102(2) 0.0656(18) -0.0195(16) 0.0181(13) 0.0184(14)
F13 0.0347(11) 0.0619(15) 0.0455(13) -0.0068(11) 0.0060(10) 0.0039(10)
F21 0.100(2) 0.0711(19) 0.090(2) 0.0380(17) 0.064(2) 0.0463(18)
F22 0.089(2) 0.0645(19) 0.082(2) 0.0217(16) 0.0387(19) 0.0039(16)
F23 0.0757(19) 0.0761(19) 0.0599(17) 0.0392(15) 0.0234(14) 0.0389(16)
F31 0.078(2) 0.0498(15) 0.0393(14) 0.0151(12) 0.0252(14) 0.0120(14)
F32 0.0608(17) 0.0406(14) 0.0501(16) 0.0051(12) 0.0266(14) 0.0106(12)
F33 0.0422(13) 0.0484(15) 0.0565(17) 0.0185(13) 0.0144(12) -0.0010(11)
O1 0.0330(12) 0.0343(12) 0.0363(13) -0.0031(10) 0.0121(10) 0.0030(10)
O2 0.0651(18) 0.0433(15) 0.0316(13) 0.0131(11) 0.0225(13) 0.0106(13)
O3 0.0314(11) 0.0356(12) 0.0242(11) 0.0053(9) 0.0034(9) -0.0008(9)
C1 0.0365(17) 0.0392(19) 0.0348(18) 0.0051(15) 0.0102(15) 0.0037(14)
C2 0.056(3) 0.064(3) 0.053(3) 0.021(2) 0.021(2) 0.012(2)
C3 0.0349(17) 0.043(2) 0.0348(18) 0.0066(15) 0.0134(15) 0.0084(15)
C4 0.071(3) 0.050(2) 0.040(2) 0.0026(19) 0.018(2) -0.017(2)
C10 0.0373(18) 0.054(2) 0.038(2) -0.0025(17) 0.0109(16) 0.0104(17)
C11 0.0347(17) 0.0412(19) 0.0348(18) 0.0017(15) 0.0120(14) 0.0087(14)
C12 0.049(2) 0.047(2) 0.043(2) 0.0091(17) 0.0169(18) 0.0095(17)
C13 0.059(3) 0.037(2) 0.064(3) 0.010(2) 0.023(2) 0.0083(19)
C14 0.053(2) 0.037(2) 0.061(3) -0.0112(19) 0.015(2) 0.0046(18)
C15 0.047(2) 0.058(3) 0.034(2) 0.0009(18) 0.0081(17) 0.0109(19)
C16 0.0385(18) 0.0387(19) 0.041(2) 0.0089(15) 0.0120(16) 0.0058(15)
C20 0.075(3) 0.055(3) 0.041(2) 0.0123(19) 0.017(2) 0.026(2)
C21 0.045(2) 0.053(2) 0.0293(17) 0.0168(16) 0.0134(15) 0.0153(17)
C22 0.042(2) 0.049(2) 0.039(2) 0.0072(17) 0.0062(16) 0.0056(17)
C23 0.061(3) 0.075(3) 0.068(3) 0.031(3) 0.033(3) 0.026(2)
C24 0.087(4) 0.072(3) 0.054(3) 0.023(2) 0.037(3) 0.032(3)
C25 0.090(4) 0.054(3) 0.028(2) 0.0055(18) 0.014(2) -0.005(2)
C26 0.040(2) 0.070(3) 0.041(2) 0.027(2) 0.0048(17) -0.0029(19)
C30 0.050(2) 0.041(2) 0.0322(18) 0.0105(15) 0.0076(16) 0.0075(17)
C31 0.0380(18) 0.0401(19) 0.0341(18) 0.0025(15) 0.0064(15) 0.0090(15)
C32 0.043(2) 0.063(3) 0.052(3) -0.007(2) 0.0177(19) 0.0109(19)
C33 0.040(2) 0.079(3) 0.075(3) 0.001(3) 0.018(2) 0.015(2)
C34 0.040(2) 0.067(3) 0.057(3) 0.003(2) -0.004(2) 0.015(2)
C35 0.060(3) 0.044(2) 0.040(2) 0.0009(18) -0.006(2) 0.006(2)
C36 0.069(3) 0.043(2) 0.043(2) 0.0083(18) 0.018(2) 0.016(2)
C41 0.073(3) 0.047(2) 0.041(2) 0.0034(19) 0.007(2) -0.009(2)
C42 0.093(4) 0.084(4) 0.084(4) -0.010(3) 0.045(4) -0.041(3)
C43 0.117(5) 0.044(3) 0.057(3) 0.015(2) 0.011(3) -0.021(3)

_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 1.951(2) . ?
Zn1 O1 1.957(2) 2 ?
Zn1 O2 1.957(3) . ?
Zn1 O1 1.968(2) . ?
Zn1 Zn1 2.9528(8) 2 ?
Zn1 Zn2 2.9732(6) . ?
Zn2 O2 1.975(3) . ?
Zn2 O3 1.980(2) . ?
Zn2 C4 1.984(4) . ?
F11 C10 1.351(5) . ?
F12 C10 1.329(5) . ?
F13 C10 1.316(5) . ?
F21 C20 1.295(5) . ?
F22 C20 1.420(6) . ?
F23 C20 1.313(5) . ?
F31 F32A 1.15(3) . ?
F31 C30 1.337(5) . ?
F31 F33A 1.61(2) . ?
F32 F33A 0.89(3) . ?
F32 C30 1.306(5) . ?
F32 F31A 1.35(3) . ?
F33 F32A 1.21(3) . ?
F33 F31A 1.27(3) . ?
F33 C30 1.360(5) . ?
F31A C30 1.512(17) . ?
F32A C30 1.214(16) . ?
F33A C30 1.444(16) . ?
O1 C1 1.398(4) . ?
O1 Zn1 1.957(2) 2 ?
O2 C2 1.425(5) . ?
O3 C3 1.394(4) . ?
C1 C10 1.514(5) . ?
C1 C11 1.521(5) . ?
C1 H1A 1.0000 . ?
C2 C20 1.493(7) . ?
C2 C21 1.520(6) . ?
C2 H2A 1.0000 . ?
C3 C31 1.509(5) . ?
C3 C30 1.531(5) . ?
C3 H3A 1.0000 . ?
C4 C42 1.512(8) . ?
C4 C41 1.527(6) . ?
C4 C43 1.542(8) . ?
C11 C12 1.375(6) . ?
C11 C16 1.389(5) . ?
C12 C13 1.378(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.413(7) . ?
C13 H13A 0.9500 . ?
C14 C15 1.367(7) . ?
C14 H14A 0.9500 . ?
C15 C16 1.374(6) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C21 C26 1.382(6) . ?
C21 C22 1.391(5) . ?
C22 C23 1.376(7) . ?
C22 H22A 0.9500 . ?
C23 C24 1.346(8) . ?
C23 H23A 0.9500 . ?
C24 C25 1.356(8) . ?
C24 H24A 0.9500 . ?
C25 C26 1.398(7) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C31 C32 1.365(6) . ?
C31 C36 1.400(6) . ?
C32 C33 1.396(6) . ?
C32 H32A 0.9500 . ?
C33 C34 1.390(7) . ?
C33 H33A 0.9500 . ?
C34 C35 1.354(7) . ?
C34 H34A 0.9500 . ?
C35 C36 1.444(7) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?

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 O1 132.46(10) . 2 ?
O3 Zn1 O2 81.61(11) . . ?
O1 Zn1 O2 119.40(11) 2 . ?
O3 Zn1 O1 126.43(10) . . ?
O1 Zn1 O1 82.42(10) 2 . ?
O2 Zn1 O1 119.42(12) . . ?
O3 Zn1 Zn1 147.47(7) . 2 ?
O1 Zn1 Zn1 41.34(7) 2 2 ?
O2 Zn1 Zn1 130.75(9) . 2 ?
O1 Zn1 Zn1 41.08(7) . 2 ?
O3 Zn1 Zn2 41.23(7) . . ?
O1 Zn1 Zn2 146.18(7) 2 . ?
O2 Zn1 Zn2 41.10(8) . . ?
O1 Zn1 Zn2 129.81(7) . . ?
Zn1 Zn1 Zn2 167.78(3) 2 . ?
O2 Zn2 O3 80.45(10) . . ?
O2 Zn2 C4 138.66(16) . . ?
O3 Zn2 C4 140.44(16) . . ?
O2 Zn2 Zn1 40.66(8) . . ?
O3 Zn2 Zn1 40.50(7) . . ?
C4 Zn2 Zn1 178.55(17) . . ?
F32A F31 C30 57.8(10) . . ?
F32A F31 F33A 102.8(14) . . ?
C30 F31 F33A 57.7(9) . . ?
F33A F32 C30 79.6(12) . . ?
F33A F32 F31A 115(2) . . ?
C30 F32 F31A 69.4(9) . . ?
F32A F33 F31A 116.9(16) . . ?
F32A F33 C30 56.0(9) . . ?
F31A F33 C30 70.2(10) . . ?
F33 F31A F32 111.0(12) . . ?
F33 F31A C30 57.8(7) . . ?
F32 F31A C30 53.9(8) . . ?
F31 F32A F33 131.0(15) . . ?
F31 F32A C30 68.7(12) . . ?
F33 F32A C30 68.2(11) . . ?
F32 F33A C30 62.8(11) . . ?
F32 F33A F31 114.3(14) . . ?
C30 F33A F31 51.5(6) . . ?
C1 O1 Zn1 128.2(2) . 2 ?
C1 O1 Zn1 129.3(2) . . ?
Zn1 O1 Zn1 97.58(10) 2 . ?
C2 O2 Zn1 118.3(3) . . ?
C2 O2 Zn2 143.4(3) . . ?
Zn1 O2 Zn2 98.25(11) . . ?
C3 O3 Zn1 133.6(2) . . ?
C3 O3 Zn2 123.3(2) . . ?
Zn1 O3 Zn2 98.27(10) . . ?
O1 C1 C10 108.0(3) . . ?
O1 C1 C11 111.7(3) . . ?
C10 C1 C11 112.7(3) . . ?
O1 C1 H1A 108.1 . . ?
C10 C1 H1A 108.1 . . ?
C11 C1 H1A 108.1 . . ?
O2 C2 C20 108.0(4) . . ?
O2 C2 C21 111.7(4) . . ?
C20 C2 C21 110.6(4) . . ?
O2 C2 H2A 108.8 . . ?
C20 C2 H2A 108.8 . . ?
C21 C2 H2A 108.8 . . ?
O3 C3 C31 112.2(3) . . ?
O3 C3 C30 107.9(3) . . ?
C31 C3 C30 109.2(3) . . ?
O3 C3 H3A 109.2 . . ?
C31 C3 H3A 109.2 . . ?
C30 C3 H3A 109.2 . . ?
C42 C4 C41 109.6(5) . . ?
C42 C4 C43 108.5(5) . . ?
C41 C4 C43 107.7(4) . . ?
C42 C4 Zn2 109.2(4) . . ?
C41 C4 Zn2 109.6(3) . . ?
C43 C4 Zn2 112.2(4) . . ?
F13 C10 F12 107.8(3) . . ?
F13 C10 F11 105.8(3) . . ?
F12 C10 F11 105.9(3) . . ?
F13 C10 C1 112.3(3) . . ?
F12 C10 C1 112.1(3) . . ?
F11 C10 C1 112.6(3) . . ?
C12 C11 C16 119.4(4) . . ?
C12 C11 C1 122.1(3) . . ?
C16 C11 C1 118.5(3) . . ?
C11 C12 C13 120.2(4) . . ?
C11 C12 H12A 119.9 . . ?
C13 C12 H12A 119.9 . . ?
C12 C13 C14 119.8(4) . . ?
C12 C13 H13A 120.1 . . ?
C14 C13 H13A 120.1 . . ?
C15 C14 C13 119.7(4) . . ?
C15 C14 H14A 120.2 . . ?
C13 C14 H14A 120.2 . . ?
C14 C15 C16 119.8(4) . . ?
C14 C15 H15A 120.1 . . ?
C16 C15 H15A 120.1 . . ?
C15 C16 C11 121.1(4) . . ?
C15 C16 H16A 119.4 . . ?
C11 C16 H16A 119.4 . . ?
F21 C20 F23 110.6(4) . . ?
F21 C20 F22 102.2(4) . . ?
F23 C20 F22 101.5(4) . . ?
F21 C20 C2 117.1(4) . . ?
F23 C20 C2 114.8(4) . . ?
F22 C20 C2 108.7(4) . . ?
C26 C21 C22 117.9(4) . . ?
C26 C21 C2 116.6(4) . . ?
C22 C21 C2 125.2(4) . . ?
C23 C22 C21 121.1(4) . . ?
C23 C22 H22A 119.4 . . ?
C21 C22 H22A 119.4 . . ?
C24 C23 C22 120.3(5) . . ?
C24 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 . . ?
C23 C24 C25 120.5(5) . . ?
C23 C24 H24A 119.8 . . ?
C25 C24 H24A 119.8 . . ?
C24 C25 C26 120.5(4) . . ?
C24 C25 H25A 119.8 . . ?
C26 C25 H25A 119.8 . . ?
C21 C26 C25 119.8(4) . . ?
C21 C26 H26A 120.1 . . ?
C25 C26 H26A 120.1 . . ?
F32A C30 F32 137.4(15) . . ?
F32A C30 F31 53.5(15) . . ?
F32 C30 F31 108.4(3) . . ?
F32A C30 F33 55.8(15) . . ?
F32 C30 F33 107.9(3) . . ?
F31 C30 F33 105.9(3) . . ?
F32A C30 F33A 110.1(16) . . ?
F32 C30 F33A 37.5(12) . . ?
F31 C30 F33A 70.8(12) . . ?
F33 C30 F33A 118.1(12) . . ?
F32A C30 F31A 100.9(14) . . ?
F32 C30 F31A 56.7(12) . . ?
F31 C30 F31A 127.5(12) . . ?
F33 C30 F31A 51.9(11) . . ?
F33A C30 F31A 80.5(17) . . ?
F32A C30 C3 108.8(15) . . ?
F32 C30 C3 113.9(3) . . ?
F31 C30 C3 110.2(3) . . ?
F33 C30 C3 110.3(3) . . ?
F33A C30 C3 129.3(12) . . ?
F31A C30 C3 122.0(12) . . ?
C32 C31 C36 120.2(4) . . ?
C32 C31 C3 120.8(4) . . ?
C36 C31 C3 118.9(4) . . ?
C31 C32 C33 121.7(4) . . ?
C31 C32 H32A 119.1 . . ?
C33 C32 H32A 119.1 . . ?
C34 C33 C32 117.7(5) . . ?
C34 C33 H33A 121.2 . . ?
C32 C33 H33A 121.2 . . ?
C35 C34 C33 123.2(4) . . ?
C35 C34 H34A 118.4 . . ?
C33 C34 H34A 118.4 . . ?
C34 C35 C36 118.4(4) . . ?
C34 C35 H35A 120.8 . . ?
C36 C35 H35A 120.8 . . ?
C31 C36 C35 118.7(4) . . ?
C31 C36 H36A 120.6 . . ?
C35 C36 H36A 120.6 . . ?
C4 C41 H41A 109.5 . . ?
C4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C4 C42 H42A 109.5 . . ?
C4 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C4 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C4 C43 H43A 109.5 . . ?
C4 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C4 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 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 Zn2 O2 166.20(16) . . . . ?
O1 Zn1 Zn2 O2 68.32(19) 2 . . . ?
O1 Zn1 Zn2 O2 -90.99(16) . . . . ?
Zn1 Zn1 Zn2 O2 -52.97(17) 2 . . . ?
O1 Zn1 Zn2 O3 -97.88(18) 2 . . . ?
O2 Zn1 Zn2 O3 -166.20(16) . . . . ?
O1 Zn1 Zn2 O3 102.81(15) . . . . ?
Zn1 Zn1 Zn2 O3 140.83(16) 2 . . . ?
O3 Zn1 Zn2 C4 -131(5) . . . . ?
O1 Zn1 Zn2 C4 131(5) 2 . . . ?
O2 Zn1 Zn2 C4 63(5) . . . . ?
O1 Zn1 Zn2 C4 -28(5) . . . . ?
Zn1 Zn1 Zn2 C4 10(5) 2 . . . ?
F32A F33 F31A F32 -22(3) . . . . ?
C30 F33 F31A F32 9.5(15) . . . . ?
F32A F33 F31A C30 -31.9(19) . . . . ?
F33A F32 F31A F33 57(3) . . . . ?
C30 F32 F31A F33 -10.0(16) . . . . ?
F33A F32 F31A C30 67.0(18) . . . . ?
C30 F31 F32A F33 30(2) . . . . ?
F33A F31 F32A F33 -8(4) . . . . ?
F33A F31 F32A C30 -37.6(15) . . . . ?
F31A F33 F32A F31 7(4) . . . . ?
C30 F33 F32A F31 -30(2) . . . . ?
F31A F33 F32A C30 37(2) . . . . ?
F31A F32 F33A C30 -61.2(15) . . . . ?
C30 F32 F33A F31 -0.9(17) . . . . ?
F31A F32 F33A F31 -62(3) . . . . ?
F32A F31 F33A F32 39(3) . . . . ?
C30 F31 F33A F32 1.1(19) . . . . ?
F32A F31 F33A C30 37.7(17) . . . . ?
O3 Zn1 O1 C1 17.8(3) . . . . ?
O1 Zn1 O1 C1 156.2(3) 2 . . . ?
O2 Zn1 O1 C1 -84.2(3) . . . . ?
Zn1 Zn1 O1 C1 156.2(3) 2 . . . ?
Zn2 Zn1 O1 C1 -35.2(3) . . . . ?
O3 Zn1 O1 Zn1 -138.43(11) . . . 2 ?
O1 Zn1 O1 Zn1 0.0 2 . . 2 ?
O2 Zn1 O1 Zn1 119.57(12) . . . 2 ?
Zn2 Zn1 O1 Zn1 168.56(4) . . . 2 ?
O3 Zn1 O2 C2 171.4(3) . . . . ?
O1 Zn1 O2 C2 37.0(3) 2 . . . ?
O1 Zn1 O2 C2 -61.3(3) . . . . ?
Zn1 Zn1 O2 C2 -12.3(3) 2 . . . ?
Zn2 Zn1 O2 C2 -179.4(4) . . . . ?
O3 Zn1 O2 Zn2 -9.14(11) . . . . ?
O1 Zn1 O2 Zn2 -143.58(10) 2 . . . ?
O1 Zn1 O2 Zn2 118.15(12) . . . . ?
Zn1 Zn1 O2 Zn2 167.11(5) 2 . . . ?
O3 Zn2 O2 C2 -171.8(5) . . . . ?
C4 Zn2 O2 C2 1.1(6) . . . . ?
Zn1 Zn2 O2 C2 179.2(5) . . . . ?
O3 Zn2 O2 Zn1 9.04(11) . . . . ?
C4 Zn2 O2 Zn1 -178.1(3) . . . . ?
O1 Zn1 O3 C3 -73.6(3) 2 . . . ?
O2 Zn1 O3 C3 163.9(3) . . . . ?
O1 Zn1 O3 C3 43.4(3) . . . . ?
Zn1 Zn1 O3 C3 -10.8(4) 2 . . . ?
Zn2 Zn1 O3 C3 154.8(4) . . . . ?
O1 Zn1 O3 Zn2 131.64(12) 2 . . . ?
O2 Zn1 O3 Zn2 9.12(11) . . . . ?
O1 Zn1 O3 Zn2 -111.42(12) . . . . ?
Zn1 Zn1 O3 Zn2 -165.60(6) 2 . . . ?
O2 Zn2 O3 C3 -167.4(3) . . . . ?
C4 Zn2 O3 C3 20.0(4) . . . . ?
Zn1 Zn2 O3 C3 -158.3(3) . . . . ?
O2 Zn2 O3 Zn1 -9.07(11) . . . . ?
C4 Zn2 O3 Zn1 178.3(3) . . . . ?
Zn1 O1 C1 C10 -69.7(4) 2 . . . ?
Zn1 O1 C1 C10 140.9(3) . . . . ?
Zn1 O1 C1 C11 165.9(2) 2 . . . ?
Zn1 O1 C1 C11 16.4(4) . . . . ?
Zn1 O2 C2 C20 145.4(3) . . . . ?
Zn2 O2 C2 C20 -33.7(6) . . . . ?
Zn1 O2 C2 C21 -92.7(4) . . . . ?
Zn2 O2 C2 C21 88.2(5) . . . . ?
Zn1 O3 C3 C31 156.3(2) . . . . ?
Zn2 O3 C3 C31 -54.0(4) . . . . ?
Zn1 O3 C3 C30 35.9(4) . . . . ?
Zn2 O3 C3 C30 -174.4(2) . . . . ?
O2 Zn2 C4 C42 -75.6(5) . . . . ?
O3 Zn2 C4 C42 93.4(4) . . . . ?
Zn1 Zn2 C4 C42 -137(5) . . . . ?
O2 Zn2 C4 C41 164.3(3) . . . . ?
O3 Zn2 C4 C41 -26.7(5) . . . . ?
Zn1 Zn2 C4 C41 103(5) . . . . ?
O2 Zn2 C4 C43 44.7(5) . . . . ?
O3 Zn2 C4 C43 -146.3(3) . . . . ?
Zn1 Zn2 C4 C43 -16(5) . . . . ?
O1 C1 C10 F13 57.1(4) . . . . ?
C11 C1 C10 F13 -179.1(3) . . . . ?
O1 C1 C10 F12 178.6(3) . . . . ?
C11 C1 C10 F12 -57.6(5) . . . . ?
O1 C1 C10 F11 -62.1(4) . . . . ?
C11 C1 C10 F11 61.7(4) . . . . ?
O1 C1 C11 C12 55.0(5) . . . . ?
C10 C1 C11 C12 -66.8(5) . . . . ?
O1 C1 C11 C16 -123.3(4) . . . . ?
C10 C1 C11 C16 114.9(4) . . . . ?
C16 C11 C12 C13 -0.5(6) . . . . ?
C1 C11 C12 C13 -178.8(4) . . . . ?
C11 C12 C13 C14 0.7(6) . . . . ?
C12 C13 C14 C15 -0.3(7) . . . . ?
C13 C14 C15 C16 -0.2(6) . . . . ?
C14 C15 C16 C11 0.4(6) . . . . ?
C12 C11 C16 C15 -0.1(6) . . . . ?
C1 C11 C16 C15 178.3(3) . . . . ?
O2 C2 C20 F21 -50.6(6) . . . . ?
C21 C2 C20 F21 -173.2(4) . . . . ?
O2 C2 C20 F23 177.2(4) . . . . ?
C21 C2 C20 F23 54.6(6) . . . . ?
O2 C2 C20 F22 64.3(5) . . . . ?
C21 C2 C20 F22 -58.2(5) . . . . ?
O2 C2 C21 C26 152.0(4) . . . . ?
C20 C2 C21 C26 -87.6(5) . . . . ?
O2 C2 C21 C22 -21.7(6) . . . . ?
C20 C2 C21 C22 98.7(5) . . . . ?
C26 C21 C22 C23 -0.1(6) . . . . ?
C2 C21 C22 C23 173.5(4) . . . . ?
C21 C22 C23 C24 0.7(7) . . . . ?
C22 C23 C24 C25 -0.8(8) . . . . ?
C23 C24 C25 C26 0.4(8) . . . . ?
C22 C21 C26 C25 -0.3(6) . . . . ?
C2 C21 C26 C25 -174.4(4) . . . . ?
C24 C25 C26 C21 0.2(7) . . . . ?
F31 F32A C30 F32 77(2) . . . . ?
F33 F32A C30 F32 -79(2) . . . . ?
F33 F32A C30 F31 -156(2) . . . . ?
F31 F32A C30 F33 156(2) . . . . ?
F31 F32A C30 F33A 45(2) . . . . ?
F33 F32A C30 F33A -110.9(17) . . . . ?
F31 F32A C30 F31A 128.9(16) . . . . ?
F33 F32A C30 F31A -27.1(18) . . . . ?
F31 F32A C30 C3 -101.6(12) . . . . ?
F33 F32A C30 C3 102.3(10) . . . . ?
F33A F32 C30 F32A -55(3) . . . . ?
F31A F32 C30 F32A 68(2) . . . . ?
F33A F32 C30 F31 1.1(19) . . . . ?
F31A F32 C30 F31 123.3(14) . . . . ?
F33A F32 C30 F33 -113.1(19) . . . . ?
F31A F32 C30 F33 9.1(14) . . . . ?
F31A F32 C30 F33A 122(2) . . . . ?
F33A F32 C30 F31A -122(2) . . . . ?
F33A F32 C30 C3 124.1(19) . . . . ?
F31A F32 C30 C3 -113.7(14) . . . . ?
F33A F31 C30 F32A 135(2) . . . . ?
F32A F31 C30 F32 -135.9(18) . . . . ?
F33A F31 C30 F32 -0.7(12) . . . . ?
F32A F31 C30 F33 -20.4(18) . . . . ?
F33A F31 C30 F33 114.8(12) . . . . ?
F32A F31 C30 F33A -135(2) . . . . ?
F32A F31 C30 F31A -74(2) . . . . ?
F33A F31 C30 F31A 60.9(19) . . . . ?
F32A F31 C30 C3 98.9(18) . . . . ?
F33A F31 C30 C3 -125.9(13) . . . . ?
F31A F33 C30 F32A -145(2) . . . . ?
F32A F33 C30 F32 135.7(18) . . . . ?
F31A F33 C30 F32 -9.7(15) . . . . ?
F32A F33 C30 F31 19.8(18) . . . . ?
F31A F33 C30 F31 -125.5(15) . . . . ?
F32A F33 C30 F33A 96(2) . . . . ?
F31A F33 C30 F33A -49(2) . . . . ?
F32A F33 C30 F31A 145(2) . . . . ?
F32A F33 C30 C3 -99.4(18) . . . . ?
F31A F33 C30 C3 115.3(15) . . . . ?
F32 F33A C30 F32A 144.0(19) . . . . ?
F31 F33A C30 F32A -37.1(17) . . . . ?
F31 F33A C30 F32 178.9(19) . . . . ?
F32 F33A C30 F31 -178.9(19) . . . . ?
F32 F33A C30 F33 82.9(17) . . . . ?
F31 F33A C30 F33 -98.2(8) . . . . ?
F32 F33A C30 F31A 45.8(18) . . . . ?
F31 F33A C30 F31A -135.3(13) . . . . ?
F32 F33A C30 C3 -78(2) . . . . ?
F31 F33A C30 C3 100.8(11) . . . . ?
F33 F31A C30 F32A 29(2) . . . . ?
F32 F31A C30 F32A -140.3(16) . . . . ?
F33 F31A C30 F32 169.0(17) . . . . ?
F33 F31A C30 F31 80.6(15) . . . . ?
F32 F31A C30 F31 -88.3(12) . . . . ?
F32 F31A C30 F33 -169.0(17) . . . . ?
F33 F31A C30 F33A 137.5(16) . . . . ?
F32 F31A C30 F33A -31.5(13) . . . . ?
F33 F31A C30 C3 -91.8(11) . . . . ?
F32 F31A C30 C3 99.2(11) . . . . ?
O3 C3 C30 F32A -114.4(16) . . . . ?
C31 C3 C30 F32A 123.4(16) . . . . ?
O3 C3 C30 F32 66.6(4) . . . . ?
C31 C3 C30 F32 -55.6(4) . . . . ?
O3 C3 C30 F31 -171.4(3) . . . . ?
C31 C3 C30 F31 66.4(4) . . . . ?
O3 C3 C30 F33 -54.8(4) . . . . ?
C31 C3 C30 F33 -177.0(3) . . . . ?
O3 C3 C30 F33A 107.3(16) . . . . ?
C31 C3 C30 F33A -14.9(17) . . . . ?
O3 C3 C30 F31A 2.2(14) . . . . ?
C31 C3 C30 F31A -120.0(14) . . . . ?
O3 C3 C31 C32 -30.1(5) . . . . ?
C30 C3 C31 C32 89.4(5) . . . . ?
O3 C3 C31 C36 146.9(4) . . . . ?
C30 C3 C31 C36 -93.5(4) . . . . ?
C36 C31 C32 C33 -1.5(7) . . . . ?
C3 C31 C32 C33 175.5(4) . . . . ?
C31 C32 C33 C34 3.7(8) . . . . ?
C32 C33 C34 C35 -3.6(8) . . . . ?
C33 C34 C35 C36 1.2(8) . . . . ?
C32 C31 C36 C35 -1.0(6) . . . . ?
C3 C31 C36 C35 -178.1(4) . . . . ?
C34 C35 C36 C31 1.2(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.741
_refine_diff_density_min         -1.352
_refine_diff_density_rms         0.108

#===END