#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:47:07 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179128 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/90/4309045.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_4309045
loop_
_publ_author_name
'Malcolm H. Chisholm'
'Judith C. Gallucci'
'Hongfeng Yin'
'Hongshi Zhen'
_publ_section_title
;
Arylzinc Alkoxides: [ArZnOCHP]2 and Ar2Zn3(OCHP)4 When Ar =
C6H5, p-CF3C6H4, 2,4,6-Me3C6H2, and C6F5
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4777
_journal_page_last               4785
_journal_paper_doi               10.1021/ic048332i
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C28 H38 F6 O2 Zn2'
_chemical_formula_weight         651.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-93
_cell_angle_alpha                90.00
_cell_angle_beta                 109.728(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8764(1)
_cell_length_b                   21.9804(3)
_cell_length_c                   12.3577(2)
_cell_measurement_temperature    150(2)
_cell_volume                     3036.61(7)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'Nonius Kappa CCD'
_diffrn_measurement_method       'phi and 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  0.039
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            58774
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.639
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.041
_refine_ls_goodness_of_fit_obs   1.093
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         6947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_restrained_S_obs      1.093
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_obs          0.0303
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0358P)²+0.7803P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0736
_refine_ls_wR_factor_obs         0.0674
_reflns_number_observed          5376
_reflns_number_total             6947
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic048332isi20041124_044956.cif
_cod_data_source_block           Chisholm963
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0358P)^2^+0.7803P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0358P)^2^+0.7803P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4309045
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'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Zn1 Zn 0.11660(2) 0.108008(10) 0.46182(2) 0.02698(7) Uani 1 d . .
Zn2 Zn -0.00076(2) 0.132223(11) 0.21556(2) 0.02878(7) Uani 1 d . .
F1 F 0.46787(14) 0.07009(9) 1.02898(11) 0.0790(5) Uani 1 d . .
F2 F 0.3134(2) 0.02203(8) 1.03096(12) 0.0879(6) Uani 1 d . .
F3 F 0.3234(2) 0.11798(7) 1.05322(11) 0.0712(5) Uani 1 d . .
F4 F -0.19444(14) 0.20920(9) -0.36063(11) 0.0788(5) Uani 1 d . .
F5 F -0.35457(14) 0.16761(8) -0.35465(12) 0.0794(5) Uani 1 d . .
F6 F -0.31333(14) 0.25809(7) -0.29506(12) 0.0736(5) Uani 1 d . .
O1 O 0.14197(11) 0.09475(6) 0.31796(10) 0.0276(3) Uani 1 d . .
O2 O -0.02647(11) 0.14562(6) 0.35993(10) 0.0299(3) Uani 1 d . .
C1 C 0.2282(2) 0.05935(9) 0.28799(15) 0.0278(4) Uani 1 d . .
H1 H 0.2321(2) 0.07600(9) 0.21402(15) 0.033 Uiso 1 calc R .
C2 C 0.3516(2) 0.06835(10) 0.3788(2) 0.0343(5) Uani 1 d . .
H2 H 0.3477(2) 0.05423(10) 0.4544(2) 0.041 Uiso 1 calc R .
C3 C 0.4481(2) 0.03117(13) 0.3522(2) 0.0515(6) Uani 1 d . .
H3A H 0.5263(3) 0.0399(6) 0.4098(8) 0.077 Uiso 1 calc R .
H3B H 0.4494(10) 0.0421(6) 0.2757(6) 0.077 Uiso 1 calc R .
H3C H 0.4304(8) -0.01229(13) 0.3540(14) 0.077 Uiso 1 calc R .
C4 C 0.3858(2) 0.13565(12) 0.3902(2) 0.0544(7) Uani 1 d . .
H4A H 0.4629(7) 0.14083(15) 0.4518(10) 0.082 Uiso 1 calc R .
H4B H 0.3243(8) 0.1590(2) 0.4085(14) 0.082 Uiso 1 calc R .
H4C H 0.3922(15) 0.1503(2) 0.3175(5) 0.082 Uiso 1 calc R .
C5 C 0.1865(2) -0.00670(9) 0.2658(2) 0.0371(5) Uani 1 d . .
H5 H 0.2479(2) -0.02896(9) 0.2422(2) 0.045 Uiso 1 calc R .
C6 C 0.1784(2) -0.03849(11) 0.3724(2) 0.0525(6) Uani 1 d . .
H6A H 0.2573(4) -0.0386(7) 0.4326(5) 0.079 Uiso 1 calc R .
H6B H 0.1514(14) -0.0805(2) 0.3531(4) 0.079 Uiso 1 calc R .
H6C H 0.1212(11) -0.0169(4) 0.4001(8) 0.079 Uiso 1 calc R .
C7 C 0.0687(2) -0.01148(11) 0.1664(2) 0.0511(6) Uani 1 d . .
H7A H 0.0744(5) 0.0114(6) 0.1003(5) 0.077 Uiso 1 calc R .
H7B H 0.0041(3) 0.0054(7) 0.1898(5) 0.077 Uiso 1 calc R .
H7C H 0.0517(7) -0.05430(12) 0.1450(9) 0.077 Uiso 1 calc R .
C8 C -0.1184(2) 0.18001(9) 0.3833(2) 0.0290(4) Uani 1 d . .
H8 H -0.1213(2) 0.16612(9) 0.4594(2) 0.035 Uiso 1 calc R .
C9 C -0.0861(2) 0.24770(10) 0.3946(2) 0.0375(5) Uani 1 d . .
H9 H -0.1495(2) 0.26915(10) 0.4164(2) 0.045 Uiso 1 calc R .
C10 C 0.0324(2) 0.25897(12) 0.4906(2) 0.0570(7) Uani 1 d . .
H10A H 0.0450(8) 0.30285(12) 0.5030(10) 0.085 Uiso 1 calc R .
H10B H 0.0978(3) 0.2416(7) 0.4691(7) 0.085 Uiso 1 calc R .
H10C H 0.0307(6) 0.2397(7) 0.5616(4) 0.085 Uiso 1 calc R .
C11 C -0.0846(2) 0.27606(10) 0.2821(2) 0.0470(6) Uani 1 d . .
H11A H -0.0661(14) 0.3195(2) 0.2939(4) 0.070 Uiso 1 calc R .
H11B H -0.1631(5) 0.2709(6) 0.2227(4) 0.070 Uiso 1 calc R .
H11C H -0.0234(10) 0.2560(5) 0.2577(7) 0.070 Uiso 1 calc R .
C12 C -0.2394(2) 0.16495(10) 0.2930(2) 0.0335(5) Uani 1 d . .
H12 H -0.2362(2) 0.17703(10) 0.2161(2) 0.040 Uiso 1 calc R .
C13 C -0.2644(2) 0.09699(11) 0.2901(2) 0.0500(6) Uani 1 d . .
H13A H -0.3406(7) 0.08825(14) 0.2294(9) 0.075 Uiso 1 calc R .
H13B H -0.2689(14) 0.0841(2) 0.3645(5) 0.075 Uiso 1 calc R .
H13C H -0.1999(7) 0.07481(12) 0.2746(13) 0.075 Uiso 1 calc R .
C14 C -0.3412(2) 0.20033(12) 0.3135(2) 0.0485(6) Uani 1 d . .
H14A H -0.4179(2) 0.1871(5) 0.2582(9) 0.073 Uiso 1 calc R .
H14B H -0.3305(8) 0.24394(13) 0.3037(13) 0.073 Uiso 1 calc R .
H14C H -0.3406(9) 0.1926(6) 0.3918(5) 0.073 Uiso 1 calc R .
C15 C 0.1878(2) 0.09506(8) 0.62661(15) 0.0273(4) Uani 1 d . .
C16 C 0.2961(2) 0.06452(10) 0.6763(2) 0.0376(5) Uani 1 d . .
H16 H 0.3353(2) 0.04796(10) 0.6275(2) 0.045 Uiso 1 calc R .
C17 C 0.3488(2) 0.05745(10) 0.7943(2) 0.0393(5) Uani 1 d . .
H17 H 0.4230(2) 0.03673(10) 0.8251(2) 0.047 Uiso 1 calc R .
C18 C 0.2930(2) 0.08062(9) 0.8664(2) 0.0330(4) Uani 1 d . .
C19 C 0.1854(2) 0.11084(10) 0.8210(2) 0.0381(5) Uani 1 d . .
H19 H 0.1466(2) 0.12690(10) 0.8706(2) 0.046 Uiso 1 calc R .
C20 C 0.1341(2) 0.11770(10) 0.7032(2) 0.0371(5) Uani 1 d . .
H20 H 0.0598(2) 0.13850(10) 0.6733(2) 0.045 Uiso 1 calc R .
C21 C -0.0794(2) 0.14871(9) 0.05316(15) 0.0279(4) Uani 1 d . .
C22 C -0.0224(2) 0.18131(9) -0.0110(2) 0.0335(4) Uani 1 d . .
H22 H 0.0590(2) 0.19262(9) 0.0244(2) 0.040 Uiso 1 calc R .
C23 C -0.0810(2) 0.19758(9) -0.1243(2) 0.0351(5) Uani 1 d . .
H23 H -0.0402(2) 0.22012(9) -0.1653(2) 0.042 Uiso 1 calc R .
C24 C -0.1987(2) 0.18100(9) -0.1777(2) 0.0326(4) Uani 1 d . .
C25 C -0.2566(2) 0.14701(10) -0.1188(2) 0.0362(5) Uani 1 d . .
H25 H -0.3369(2) 0.13427(10) -0.1562(2) 0.043 Uiso 1 calc R .
C26 C -0.1976(2) 0.13141(10) -0.0050(2) 0.0339(4) Uani 1 d . .
H26 H -0.2388(2) 0.10824(10) 0.0347(2) 0.041 Uiso 1 calc R .
C27 C 0.3481(2) 0.07261(11) 0.9933(2) 0.0471(6) Uani 1 d . .
C28 C -0.2642(2) 0.20330(12) -0.2962(2) 0.0498(6) Uani 1 d . .
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'
Zn Zn 0.2839 1.4301 '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
_geom_angle_publ_flag
O1 Zn1 O2 80.77(5) . . ?
O1 Zn1 C15 142.92(7) . . ?
O2 Zn1 C15 136.30(7) . . ?
O1 Zn1 Zn2 40.28(3) . . ?
O2 Zn1 Zn2 40.50(4) . . ?
C15 Zn1 Zn2 176.74(6) . . ?
O1 Zn2 O2 80.60(5) . . ?
O1 Zn2 C21 140.29(6) . . ?
O2 Zn2 C21 139.11(7) . . ?
O1 Zn2 Zn1 40.23(4) . . ?
O2 Zn2 Zn1 40.37(4) . . ?
C21 Zn2 Zn1 179.48(6) . . ?
C1 O1 Zn1 132.13(10) . . ?
C1 O1 Zn2 127.66(10) . . ?
Zn1 O1 Zn2 99.49(5) . . ?
C8 O2 Zn1 131.12(11) . . ?
C8 O2 Zn2 129.37(11) . . ?
Zn1 O2 Zn2 99.13(5) . . ?
O1 C1 C2 109.41(15) . . ?
O1 C1 C5 110.24(15) . . ?
C2 C1 C5 115.3(2) . . ?
O1 C1 H1 107.18(9) . . ?
C2 C1 H1 107.18(10) . . ?
C5 C1 H1 107.18(10) . . ?
C4 C2 C1 110.6(2) . . ?
C4 C2 C3 110.0(2) . . ?
C1 C2 C3 112.0(2) . . ?
C4 C2 H2 108.04(12) . . ?
C1 C2 H2 108.04(10) . . ?
C3 C2 H2 108.04(11) . . ?
C2 C3 H3A 109.47(12) . . ?
C2 C3 H3B 109.47(11) . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.47(13) . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.47(11) . . ?
C2 C4 H4B 109.47(12) . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.47(12) . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C7 C5 C6 110.9(2) . . ?
C7 C5 C1 111.4(2) . . ?
C6 C5 C1 113.1(2) . . ?
C7 C5 H5 107.05(12) . . ?
C6 C5 H5 107.05(12) . . ?
C1 C5 H5 107.05(10) . . ?
C5 C6 H6A 109.47(12) . . ?
C5 C6 H6B 109.47(12) . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.47(13) . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.47(13) . . ?
C5 C7 H7B 109.47(12) . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.47(12) . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C8 C12 109.30(15) . . ?
O2 C8 C9 110.26(15) . . ?
C12 C8 C9 114.9(2) . . ?
O2 C8 H8 107.35(9) . . ?
C12 C8 H8 107.35(10) . . ?
C9 C8 H8 107.35(10) . . ?
C10 C9 C11 110.5(2) . . ?
C10 C9 C8 111.5(2) . . ?
C11 C9 C8 113.2(2) . . ?
C10 C9 H9 107.14(12) . . ?
C11 C9 H9 107.14(11) . . ?
C8 C9 H9 107.14(10) . . ?
C9 C10 H10A 109.47(13) . . ?
C9 C10 H10B 109.47(12) . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.47(13) . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.47(12) . . ?
C9 C11 H11B 109.47(12) . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.47(11) . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C8 111.0(2) . . ?
C13 C12 C14 110.1(2) . . ?
C8 C12 C14 111.7(2) . . ?
C13 C12 H12 107.97(12) . . ?
C8 C12 H12 107.97(10) . . ?
C14 C12 H12 107.97(11) . . ?
C12 C13 H13A 109.47(11) . . ?
C12 C13 H13B 109.47(12) . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.47(12) . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.47(12) . . ?
C12 C14 H14B 109.47(12) . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.47(11) . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 115.9(2) . . ?
C16 C15 Zn1 122.75(14) . . ?
C20 C15 Zn1 121.36(14) . . ?
C17 C16 C15 122.5(2) . . ?
C17 C16 H16 118.74(12) . . ?
C15 C16 H16 118.74(11) . . ?
C18 C17 C16 119.6(2) . . ?
C18 C17 H17 120.20(12) . . ?
C16 C17 H17 120.20(12) . . ?
C17 C18 C19 119.8(2) . . ?
C17 C18 C27 120.0(2) . . ?
C19 C18 C27 120.1(2) . . ?
C18 C19 C20 119.9(2) . . ?
C18 C19 H19 120.04(11) . . ?
C20 C19 H19 120.04(12) . . ?
C19 C20 C15 122.3(2) . . ?
C19 C20 H20 118.87(12) . . ?
C15 C20 H20 118.87(11) . . ?
C26 C21 C22 116.2(2) . . ?
C26 C21 Zn2 122.01(15) . . ?
C22 C21 Zn2 121.70(14) . . ?
C23 C22 C21 122.1(2) . . ?
C23 C22 H22 118.95(12) . . ?
C21 C22 H22 118.95(11) . . ?
C24 C23 C22 119.8(2) . . ?
C24 C23 H23 120.08(11) . . ?
C22 C23 H23 120.08(12) . . ?
C25 C24 C23 119.8(2) . . ?
C25 C24 C28 120.6(2) . . ?
C23 C24 C28 119.4(2) . . ?
C24 C25 C26 119.9(2) . . ?
C24 C25 H25 120.06(11) . . ?
C26 C25 H25 120.06(12) . . ?
C25 C26 C21 122.0(2) . . ?
C25 C26 H26 118.98(12) . . ?
C21 C26 H26 118.98(11) . . ?
F2 C27 F3 106.2(2) . . ?
F2 C27 F1 105.7(2) . . ?
F3 C27 F1 104.8(2) . . ?
F2 C27 C18 113.0(2) . . ?
F3 C27 C18 113.3(2) . . ?
F1 C27 C18 113.0(2) . . ?
F5 C28 F4 106.4(2) . . ?
F5 C28 F6 105.2(2) . . ?
F4 C28 F6 106.2(2) . . ?
F5 C28 C24 113.5(2) . . ?
F4 C28 C24 113.3(2) . . ?
F6 C28 C24 111.7(2) . . ?
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 O1 1.9229(12) . ?
Zn1 O2 1.9265(12) . ?
Zn1 C15 1.944(2) . ?
Zn1 Zn2 2.9366(3) . ?
Zn2 O1 1.9249(12) . ?
Zn2 O2 1.9315(12) . ?
Zn2 C21 1.940(2) . ?
F1 C27 1.341(3) . ?
F2 C27 1.324(3) . ?
F3 C27 1.333(3) . ?
F4 C28 1.336(3) . ?
F5 C28 1.329(3) . ?
F6 C28 1.340(3) . ?
O1 C1 1.431(2) . ?
O2 C8 1.435(2) . ?
C1 C2 1.529(2) . ?
C1 C5 1.529(3) . ?
C1 H1 1.00 . ?
C2 C4 1.528(3) . ?
C2 C3 1.531(3) . ?
C2 H2 1.00 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 C7 1.523(3) . ?
C5 C6 1.523(3) . ?
C5 H5 1.00 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 C12 1.529(3) . ?
C8 C9 1.531(3) . ?
C8 H8 1.00 . ?
C9 C10 1.525(3) . ?
C9 C11 1.529(3) . ?
C9 H9 1.00 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 C13 1.521(3) . ?
C12 C14 1.530(3) . ?
C12 H12 1.00 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 C16 1.397(3) . ?
C15 C20 1.399(3) . ?
C16 C17 1.388(3) . ?
C16 H16 0.95 . ?
C17 C18 1.376(3) . ?
C17 H17 0.95 . ?
C18 C19 1.380(3) . ?
C18 C27 1.491(3) . ?
C19 C20 1.384(3) . ?
C19 H19 0.95 . ?
C20 H20 0.95 . ?
C21 C26 1.397(3) . ?
C21 C22 1.400(3) . ?
C22 C23 1.384(3) . ?
C22 H22 0.95 . ?
C23 C24 1.378(3) . ?
C23 H23 0.95 . ?
C24 C25 1.378(3) . ?
C24 C28 1.490(3) . ?
C25 C26 1.386(3) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
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
O1 Zn1 Zn2 O1 0.0 . . . . ?
O2 Zn1 Zn2 O1 179.99(9) . . . . ?
C15 Zn1 Zn2 O1 168.9(10) . . . . ?
O1 Zn1 Zn2 O2 -179.99(9) . . . . ?
O2 Zn1 Zn2 O2 0.0 . . . . ?
C15 Zn1 Zn2 O2 -11.1(10) . . . . ?
O1 Zn1 Zn2 C21 -169.6(155) . . . . ?
O2 Zn1 Zn2 C21 10.4(63) . . . . ?
C15 Zn1 Zn2 C21 -0.7(65) . . . . ?
O2 Zn1 O1 C1 -170.6(2) . . . . ?
C15 Zn1 O1 C1 10.4(2) . . . . ?
Zn2 Zn1 O1 C1 -170.6(2) . . . . ?
O2 Zn1 O1 Zn2 -0.01(6) . . . . ?
C15 Zn1 O1 Zn2 -178.96(9) . . . . ?
Zn2 Zn1 O1 Zn2 0.0 . . . . ?
O2 Zn2 O1 C1 171.20(15) . . . . ?
C21 Zn2 O1 C1 -9.0(2) . . . . ?
Zn1 Zn2 O1 C1 171.2(2) . . . . ?
O2 Zn2 O1 Zn1 0.01(6) . . . . ?
C21 Zn2 O1 Zn1 179.85(9) . . . . ?
Zn1 Zn2 O1 Zn1 0.0 . . . . ?
O1 Zn1 O2 C8 -173.2(2) . . . . ?
C15 Zn1 O2 C8 5.8(2) . . . . ?
Zn2 Zn1 O2 C8 -173.2(2) . . . . ?
O1 Zn1 O2 Zn2 0.01(6) . . . . ?
C15 Zn1 O2 Zn2 179.10(8) . . . . ?
Zn2 Zn1 O2 Zn2 0.0 . . . . ?
O1 Zn2 O2 C8 173.4(2) . . . . ?
C21 Zn2 O2 C8 -6.4(2) . . . . ?
Zn1 Zn2 O2 C8 173.4(2) . . . . ?
O1 Zn2 O2 Zn1 -0.01(6) . . . . ?
C21 Zn2 O2 Zn1 -179.86(9) . . . . ?
Zn1 Zn2 O2 Zn1 0.0 . . . . ?
Zn1 O1 C1 C2 -43.1(2) . . . . ?
Zn2 O1 C1 C2 148.66(13) . . . . ?
Zn1 O1 C1 C5 84.7(2) . . . . ?
Zn2 O1 C1 C5 -83.6(2) . . . . ?
O1 C1 C2 C4 -57.4(2) . . . . ?
C5 C1 C2 C4 177.7(2) . . . . ?
O1 C1 C2 C3 179.5(2) . . . . ?
C5 C1 C2 C3 54.7(2) . . . . ?
O1 C1 C5 C7 61.1(2) . . . . ?
C2 C1 C5 C7 -174.5(2) . . . . ?
O1 C1 C5 C6 -64.6(2) . . . . ?
C2 C1 C5 C6 59.8(2) . . . . ?
Zn1 O2 C8 C12 -143.44(13) . . . . ?
Zn2 O2 C8 C12 45.2(2) . . . . ?
Zn1 O2 C8 C9 89.3(2) . . . . ?
Zn2 O2 C8 C9 -82.1(2) . . . . ?
O2 C8 C9 C10 -59.0(2) . . . . ?
C12 C8 C9 C10 176.9(2) . . . . ?
O2 C8 C9 C11 66.2(2) . . . . ?
C12 C8 C9 C11 -57.8(2) . . . . ?
O2 C8 C12 C13 56.7(2) . . . . ?
C9 C8 C12 C13 -178.8(2) . . . . ?
O2 C8 C12 C14 180.0(2) . . . . ?
C9 C8 C12 C14 -55.5(2) . . . . ?
O1 Zn1 C15 C16 -2.1(2) . . . . ?
O2 Zn1 C15 C16 179.38(14) . . . . ?
Zn2 Zn1 C15 C16 -170.2(9) . . . . ?
O1 Zn1 C15 C20 175.99(13) . . . . ?
O2 Zn1 C15 C20 -2.5(2) . . . . ?
Zn2 Zn1 C15 C20 7.9(11) . . . . ?
C20 C15 C16 C17 -0.7(3) . . . . ?
Zn1 C15 C16 C17 177.5(2) . . . . ?
C15 C16 C17 C18 0.6(3) . . . . ?
C16 C17 C18 C19 -0.2(3) . . . . ?
C16 C17 C18 C27 179.3(2) . . . . ?
C17 C18 C19 C20 0.0(3) . . . . ?
C27 C18 C19 C20 -179.4(2) . . . . ?
C18 C19 C20 C15 -0.2(3) . . . . ?
C16 C15 C20 C19 0.5(3) . . . . ?
Zn1 C15 C20 C19 -177.7(2) . . . . ?
O1 Zn2 C21 C26 126.62(15) . . . . ?
O2 Zn2 C21 C26 -53.6(2) . . . . ?
Zn1 Zn2 C21 C26 -63.9(64) . . . . ?
O1 Zn2 C21 C22 -56.6(2) . . . . ?
O2 Zn2 C21 C22 123.2(2) . . . . ?
Zn1 Zn2 C21 C22 112.9(63) . . . . ?
C26 C21 C22 C23 2.3(3) . . . . ?
Zn2 C21 C22 C23 -174.6(2) . . . . ?
C21 C22 C23 C24 -0.7(3) . . . . ?
C22 C23 C24 C25 -1.6(3) . . . . ?
C22 C23 C24 C28 174.7(2) . . . . ?
C23 C24 C25 C26 2.2(3) . . . . ?
C28 C24 C25 C26 -174.0(2) . . . . ?
C24 C25 C26 C21 -0.5(3) . . . . ?
C22 C21 C26 C25 -1.7(3) . . . . ?
Zn2 C21 C26 C25 175.2(2) . . . . ?
C17 C18 C27 F2 -89.8(3) . . . . ?
C19 C18 C27 F2 89.7(3) . . . . ?
C17 C18 C27 F3 149.3(2) . . . . ?
C19 C18 C27 F3 -31.2(3) . . . . ?
C17 C18 C27 F1 30.3(3) . . . . ?
C19 C18 C27 F1 -150.3(2) . . . . ?
C25 C24 C28 F5 -28.9(3) . . . . ?
C23 C24 C28 F5 154.8(2) . . . . ?
C25 C24 C28 F4 -150.4(2) . . . . ?
C23 C24 C28 F4 33.4(3) . . . . ?
C25 C24 C28 F6 89.8(3) . . . . ?
C23 C24 C28 F6 -86.5(3) . . . . ?
