#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:59:31 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179946 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/41/7024169.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7024169
loop_
_publ_author_name
'Hevia, Eva'
'Kennedy, Alan R.'
'Klett, Jan'
'Livingstone, Zoe'
'McCall, Matthew D.'
_publ_section_title
;
 New insights into addition reactions of dialkylzinc reagents to
 trifluoromethyl ketones: structural authentication of a beta-hydride
 elimination product containing a tetranuclear zinc chain.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              520
_journal_page_last               526
_journal_paper_doi               10.1039/b911818g
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C56 H54 F18 O6 Zn4'
_chemical_formula_weight         1426.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.141(2)
_cell_angle_beta                 113.380(3)
_cell_angle_gamma                98.272(3)
_cell_formula_units_Z            1
_cell_length_a                   10.7331(4)
_cell_length_b                   12.0496(4)
_cell_length_c                   12.6837(3)
_cell_measurement_reflns_used    16163
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.83
_cell_measurement_theta_min      2.66
_cell_volume                     1465.52(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34585
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    1.722
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_correction_T_min  0.632
_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)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.741
_refine_diff_density_min         -1.352
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         8333
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1246P)²+0.2781P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1950
_refine_ls_wR_factor_ref         0.2032
_reflns_number_gt                5873
_reflns_number_total             8333
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b911818g.txt
_cod_data_source_block           jkmat3
_cod_original_cell_volume        1465.52(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7024169
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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_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'
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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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_4
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) . .
