#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:01:31 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180244 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/30/7113027.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_7113027
loop_
_publ_author_name
'Wu, Tianjiao'
'Shen, Lingjuan'
'Luebbers, Matthew'
'Hu, Chunhua'
'Chen, Qingmei'
'Ni, Zheng'
'Masel, Richard I.'
_publ_section_title
;
 Enhancing the stability of metal-organic frameworks in humid air by
 incorporating water repellent functional groups.
;
_journal_issue                   33
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6120
_journal_page_last               6122
_journal_paper_doi               10.1039/c0cc01170c
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C52 H48 F12 N4 O21 Zn4'
_chemical_formula_weight         1554.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.765(5)
_cell_length_b                   25.765(5)
_cell_length_c                   25.765(5)
_cell_measurement_temperature    297(2)
_cell_volume                     17104(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0689
_diffrn_reflns_av_sigmaI/netI    0.0151
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            34035
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    1.190
_exptl_absorpt_correction_T_max  0.7166
_exptl_absorpt_correction_T_min  0.6348
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6272
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.994
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.637
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         844
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      2.611
_refine_ls_R_factor_all          0.1390
_refine_ls_R_factor_gt           0.1068
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3247
_refine_ls_wR_factor_ref         0.3438
_reflns_number_gt                547
_reflns_number_total             844
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc01170c.txt
_cod_data_source_block           g84nas
_cod_database_code               7113027
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'
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_group
Zn1 Zn 0.20656(4) 0.20656(4) 0.20656(4) 0.0600(8) Uani 1 6 d S .
O1 O 0.2500 0.2500 0.2500 0.053(4) Uani 1 24 d S .
O2 O 0.2185(3) 0.1342(3) 0.2185(3) 0.116(3) Uani 1 2 d S .
C1 C 0.2500 0.1109(6) 0.2500 0.100(5) Uani 1 4 d SD .
C2 C 0.2500 0.05191(9) 0.2500 0.087(4) Uani 0.50 4 d SPGDU .
C3 C 0.2288(3) 0.02909(18) 0.20600(16) 0.090(4) Uani 0.13 1 d PGDU .
C4 C 0.2349(5) -0.02378(17) 0.1975(3) 0.094(5) Uani 0.13 1 d PGDU .
C5 C 0.2621(4) -0.05439(3) 0.2382(4) 0.093(5) Uani 0.25 2 d SPGDU .
C6 C 0.2833(4) -0.03103(18) 0.2835(3) 0.094(5) Uani 0.06 2 d SPGDU .
C7 C 0.2772(3) 0.02185(18) 0.2855(2) 0.090(5) Uani 0.13 1 d PGDU .
O3 O 0.2022(5) 0.0586(3) 0.1712(3) 0.100(6) Uiso 0.03 1 d PGDU 1
O4 O 0.2143(8) -0.0462(3) 0.1544(4) 0.101(6) Uiso 0.03 1 d PGDU 2
O6 O 0.3100(6) -0.0604(3) 0.3103(5) 0.103(6) Uiso 0.06 2 d SPGDU 3
O7 O 0.2979(5) 0.0442(3) 0.3286(3) 0.100(6) Uiso 0.03 1 d PGDU 4
C8 C 0.2230(10) 0.0451(10) 0.1210(5) 0.112(6) Uiso 0.03 1 d PDU 1
F8A F 0.2017(10) 0.0695(10) 0.0813(5) 0.113(8) Uiso 0.03 1 d PRDU 1
F8B F 0.2732(10) 0.0554(10) 0.1224(5) 0.116(9) Uiso 0.03 1 d PRDU 1
F8C F 0.2161(10) -0.0054(10) 0.1158(5) 0.114(6) Uiso 0.03 1 d PRDU 1
C9 C 0.1962(12) -0.0104(8) 0.1160(7) 0.112(6) Uiso 0.03 1 d PDU 2
F9A F 0.1727(12) -0.0372(8) 0.0792(7) 0.116(8) Uiso 0.03 1 d PRDU 2
F9B F 0.1627(12) 0.0220(8) 0.1375(7) 0.113(7) Uiso 0.03 1 d PRDU 2
F9C F 0.2350(12) 0.0162(8) 0.0957(7) 0.115(7) Uiso 0.03 1 d PRDU 2
C10 C 0.3653(6) -0.0552(10) 0.3123(11) 0.123(7) Uiso 0.03 1 d PDU 3
F10A F 0.3868(6) -0.0795(10) 0.3468(11) 0.127(12) Uiso 0.03 1 d PRDU 3
F10B F 0.3870(6) -0.0711(10) 0.2687(11) 0.125(12) Uiso 0.03 1 d PRDU 3
F10C F 0.3722(6) -0.0004(10) 0.3175(11) 0.132(9) Uiso 0.06 2 d SPRDU 3
C11 C 0.3163(11) 0.0084(8) 0.3666(7) 0.125(8) Uiso 0.03 1 d PDU 4
F11A F 0.3398(11) 0.0351(8) 0.4034(7) 0.129(12) Uiso 0.03 1 d PRDU 4
F11B F 0.2776(11) -0.0183(8) 0.3870(7) 0.136(12) Uiso 0.03 1 d PRDU 4
F11C F 0.3496(11) -0.0238(8) 0.3500(7) 0.131(8) Uiso 0.06 2 d SPRDU 4
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'
N N 0.0061 0.0033 '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
O2 Zn1 O2 106.6(3) 9 .
O2 Zn1 O2 106.6(3) 9 5
O2 Zn1 O2 106.6(3) . 5
O2 Zn1 O1 112.2(3) 9 .
O2 Zn1 O1 112.2(3) . .
O2 Zn1 O1 112.2(3) 5 .
Zn1 O1 Zn1 109.5 28 51
Zn1 O1 Zn1 109.5 28 74
Zn1 O1 Zn1 109.5 51 74
Zn1 O1 Zn1 109.5 28 .
Zn1 O1 Zn1 109.5 51 .
Zn1 O1 Zn1 109.5 74 .
C1 O2 Zn1 130.7(9) . .
O2 C1 O2 124.8(14) . 51
O2 C1 C2 117.6(7) . .
O2 C1 C2 117.6(7) 51 .
O2 C1 C5 116.2(6) . 145
O2 C1 C5 116.5(6) 51 145
C2 C1 C5 16.67(16) . 145
O2 C1 C5 116.5(6) . 99
O2 C1 C5 116.2(6) 51 99
C2 C1 C5 16.68(16) . 99
C5 C1 C5 33.4(3) 145 99
C5 C2 C5 163.4(12) 145 99
C5 C2 C6 93.7(8) 145 99
C5 C2 C6 93.06(9) 99 99
C5 C2 C6 93.1(2) 145 145
C5 C2 C6 93.7(7) 99 145
C6 C2 C6 132.3(4) 99 145
C5 C2 C3 111.5(7) 145 166
C5 C2 C3 75.92(12) 99 166
C6 C2 C3 17.80(8) 99 166
C6 C2 C3 127.6(4) 145 166
C5 C2 C3 75.9(3) 145 120
C5 C2 C3 111.5(7) 99 120
C6 C2 C3 127.6(4) 99 120
C6 C2 C3 17.80(10) 145 120
C3 C2 C3 129.89(7) 166 120
C5 C2 C3 110.5(8) 145 .
C5 C2 C3 76.86(11) 99 .
C6 C2 C3 127.7(3) 99 .
C6 C2 C3 17.4(7) 145 .
C3 C2 C3 117.50(15) 166 .
C3 C2 C3 34.9(7) 120 .
C5 C2 C3 76.9(3) 145 51
C5 C2 C3 110.5(7) 99 51
C6 C2 C3 17.4(7) 99 51
C6 C2 C3 127.7(3) 145 51
C3 C2 C3 34.9(7) 166 51
C3 C2 C3 117.5(2) 120 51
C3 C2 C3 129.90(7) . 51
C5 C2 C7 101.3(3) 145 120
C5 C2 C7 88.0(7) 99 120
C6 C2 C7 12.1(4) 99 120
C6 C2 C7 121.8(5) 145 120
C3 C2 C7 13.5(6) 166 120
C3 C2 C7 120.00(16) 120 120
C3 C2 C7 115.8(3) . 120
C3 C2 C7 24.91(6) 51 120
C5 C2 C7 88.0(9) 145 166
C5 C2 C7 101.32(12) 99 166
C6 C2 C7 121.8(3) 99 166
C6 C2 C7 12.1(4) 145 166
C3 C2 C7 120.00(15) 166 166
C3 C2 C7 13.5(6) 120 166
C3 C2 C7 24.91(6) . 166
C3 C2 C7 115.8(2) 51 166
C7 C2 C7 112.21(13) 120 166
C5 C2 C7 100.4(3) 145 51
C5 C2 C7 88.9(7) 99 51
C6 C2 C7 121.8(3) 99 51
C6 C2 C7 11.9(3) 145 51
C3 C2 C7 115.8(2) 166 51
C3 C2 C7 24.92(10) 120 51
C3 C2 C7 13.5(5) . 51
C3 C2 C7 120.00(8) 51 51
C7 C2 C7 110.74(17) 120 51
C7 C2 C7 12.5(7) 166 51
C5 C2 C7 88.9(8) 145 .
C5 C2 C7 100.43(12) 99 .
C6 C2 C7 11.9(3) 99 .
C6 C2 C7 121.8(5) 145 .
C3 C2 C7 24.9 166 .
C3 C2 C7 115.76(18) 120 .
C3 C2 C7 120.0 . .
C3 C2 C7 13.5(5) 51 .
C7 C2 C7 12.5(7) 120 .
C7 C2 C7 110.74(14) 166 .
C7 C2 C7 112.21(13) 51 .
C4 C3 C7 118(2) 99 51
C4 C3 C6 156(2) 99 145
C7 C3 C6 44(2) 51 145
C4 C3 C7 134.5(15) 99 166
C7 C3 C7 17.3(19) 51 166
C6 C3 C7 26.4(14) 145 166
C4 C3 C3 151.4(14) 99 120
C7 C3 C3 35.9(18) 51 120
C6 C3 C3 8.0(15) 145 120
C7 C3 C3 18.67(13) 166 120
C4 C3 C4 144(2) 99 22
C7 C3 C4 29.8(16) 51 22
C6 C3 C4 14.1(9) 145 22
C7 C3 C4 12.9(5) 166 22
C3 C3 C4 7.5(7) 120 22
C4 C3 O7 84.4(14) 99 51
C7 C3 O7 114(3) 51 51
C6 C3 O7 90.8(16) 145 51
C7 C3 O7 106.5(14) 166 51
C3 C3 O7 96.9(15) 120 51
C4 C3 O7 97.0(16) 22 51
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C3 O7 F11C 131.3(11) 51 99
C4 O7 F11C 131.5(13) 145 99
C6 O7 F11C 119.8(10) 99 99
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C11 O7 F11C 40.9(10) . 99
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O7 O7 C3 50.53(16) 120 166
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F11C O7 C3 108.5(8) 99 166
O7 O7 F11B 146.2(10) 120 99
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C4 O7 F11B 96.1(11) 145 99
C6 O7 F11B 127.2(9) 99 99
C7 O7 F11B 115.4(7) . 99
C11 O7 F11B 41.6(9) . 99
C7 O7 F11B 124.3(9) 120 99
F11C O7 F11B 79.5(10) 99 99
C3 O7 F11B 136.3(7) 166 99
O7 O7 C4 44.0(3) 120 72
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F11C O7 C4 100.3(8) 99 72
C3 O7 C4 8.29(12) 166 72
F11B O7 C4 136.9(9) 99 72
O7 O7 C11 101.9(10) 120 99
C3 O7 C11 108.9(6) 51 99
C4 O7 C11 99.5(9) 145 99
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C3 O7 C11 111.3(6) 166 99
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F8C C8 F8A 107.1(6) 99 .
F8C C8 F8A 109.5 . .
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F8C C8 F8B 109.5 . .
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F8C C8 F8A 112.2(2) 99 115
F8C C8 F8A 114.5(4) . 115
F8A C8 F8A 6.8(5) . 115
F8B C8 F8A 103.0(5) . 115
O3 C8 F8A 116.4(8) . 115
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F8A F8A C8 21.1(5) 115 115
C8 F8A C8 131.1(5) . 115
F8C F8C C8 167.6(6) 99 99
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C8 F8C C8 157.9(6) 99 .
C9 C9 F9B 106(2) 99 99
C9 C9 F9C 98(2) 99 99
F9B C9 F9C 156(4) 99 99
C9 C9 F9C 58.748(5) 99 .
F9B C9 F9C 164(2) 99 .
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C9 C9 F9B 50.882(7) 99 .
F9B C9 F9B 55(2) 99 .
F9C C9 F9B 148(2) 99 .
F9C C9 F9B 109.5 . .
C9 C9 F9A 121.579(13) 99 .
F9B C9 F9A 81.8(11) 99 .
F9C C9 F9A 90.1(11) 99 .
F9C C9 F9A 109.5 . .
F9B C9 F9A 109.5 . .
C9 C9 O4 130.2(9) 99 .
F9B C9 O4 74.0(18) 99 .
F9C C9 O4 86.8(18) 99 .
F9C C9 O4 111.2(11) . .
F9B C9 O4 109.3(10) . .
F9A C9 O4 107.9(9) . .
C9 C9 F9A 42.5(9) 99 99
F9B C9 F9A 102.1(13) 99 99
F9C C9 F9A 98.9(15) 99 99
F9C C9 F9A 70.5(4) . 99
F9B C9 F9A 62.4(5) . 99
F9A C9 F9A 79.0(9) . 99
O4 C9 F9A 171.1(16) . 99
C9 C9 O4 36.9(6) 99 99
F9B C9 O4 98.6(18) 99 99
F9C C9 O4 97.5(18) 99 99
F9C C9 O4 66.8(8) . 99
F9B C9 O4 55.6(9) . 99
F9A C9 O4 157.8(6) . 99
O4 C9 O4 93.3(10) . 99
F9A C9 O4 79.2(13) 99 99
C9 F9A F9A 151.5 . 114
C9 F9A F9B 42.1(8) . 99
F9A F9A F9B 148.3(14) 114 99
C9 F9A C9 15.9(9) . 99
F9A F9A C9 157.58(9) 114 99
F9B F9A C9 48.0(7) 99 99
C9 F9A F9C 40.7(6) . 99
F9A F9A F9C 113.1(9) 114 99
F9B F9A F9C 80.8(7) 99 99
C9 F9A F9C 45.5(6) 99 99
F9B F9B C9 159.7(17) 120 99
F9B F9B F9B 90.0 120 99
C9 F9B F9B 74(2) 99 99
F9B F9B C9 139.3 120 .
C9 F9B C9 23(2) 99 .
F9B F9B C9 50.9 99 .
F9B F9B F9B 51(2) 120 22
C9 F9B F9B 112(4) 99 22
F9B F9B F9B 39(2) 99 22
C9 F9B F9B 89(2) . 22
F9B F9B O4 114.4(9) 120 99
C9 F9B O4 63.9(11) 99 99
F9B F9B O4 114.1(9) 99 99
C9 F9B O4 79.0(10) . 99
F9B F9B O4 125.2(7) 22 99
F9B F9B F9A 142.3(5) 120 99
C9 F9B F9A 56.1(3) 99 99
F9B F9B F9A 104.4(14) 99 99
C9 F9B F9A 69.5(11) . 99
F9B F9B F9A 134(2) 22 99
O4 F9B F9A 91.5(10) 99 99
F9C F9C C9 82(2) 99 99
F9C F9C C9 58.7 99 .
C9 F9C C9 24(2) 99 .
F9C F9C F9A 108.0(13) 99 99
C9 F9C F9A 49.2(5) 99 99
C9 F9C F9A 64.0(10) . 99
F9C F9C O4 115.7(8) 99 99
C9 F9C O4 53.5(11) 99 99
C9 F9C O4 70.2(8) . 99
F9A F9C O4 78.3(9) 99 99
F10A C10 F10B 105.5 . .
F10A C10 F10C 112.5 . .
F10B C10 F10C 109.4 . .
F10A C10 O6 115.5(10) . .
F10B C10 O6 111.2(11) . .
F10C C10 O6 102.7(10) . .
F10A C10 C10 78.829(4) . 120
F10B C10 C10 154.375(6) . 120
F10C C10 C10 91.314(2) . 120
O6 C10 C10 47.3(11) . 120
C10 F10A F10A 133.2 . 182_545
C10 F10A F10A 101.2 . 120
F10A F10A F10A 120.0 182_545 120
C10 F10B F10B 121.3 . 182_545
C10 F10C C10 162.2(3) . 99
C11 C11 F11C 113(2) 99 99
C11 C11 F11B 103(2) 99 99
F11C C11 F11B 145(4) 99 99
C11 C11 F11C 49.130(9) 99 .
F11C C11 F11C 63(2) 99 .
F11B C11 F11C 152(2) 99 .
C11 C11 F11A 121.450(11) 99 .
F11C C11 F11A 73.4(10) 99 .
F11B C11 F11A 87.4(10) 99 .
F11C C11 F11A 105.7 . .
C11 C11 F11B 58.616(7) 99 .
F11C C11 F11B 171(2) 99 .
F11B C11 F11B 44(2) 99 .
F11C C11 F11B 107.7 . .
F11A C11 F11B 109.5 . .
C11 C11 O7 130.3(9) 99 .
F11C C11 O7 75.2(18) 99 .
F11B C11 O7 83.3(18) 99 .
F11C C11 O7 114.7(11) . .
F11A C11 O7 107.9(9) . .
F11B C11 O7 111.1(11) . .
C11 C11 F11A 45.1(10) 99 99
F11C C11 F11A 101.5(11) 99 99
F11B C11 F11A 102.4(13) 99 99
F11C C11 F11A 58.7(5) . 99
F11A C11 F11A 76.3(10) . 99
F11B C11 F11A 71.6(5) . 99
O7 C11 F11A 173.2(15) . 99
C11 C11 O7 38.7(6) 99 99
F11C C11 O7 107.0(18) 99 99
F11B C11 O7 101.2(17) 99 99
F11C C11 O7 59.0(9) . 99
F11A C11 O7 159.5(6) . 99
F11B C11 O7 67.2(9) . 99
O7 C11 O7 91.6(11) . 99
F11A C11 O7 83.7(14) 99 99
C11 C11 C11 90.002(6) 99 120
F11C C11 C11 28.9(16) 99 120
F11B C11 C11 158.7(12) 99 120
F11C C11 C11 44.227(1) . 120
F11A C11 C11 100.524(2) . 120
F11B C11 C11 144.637(5) . 120
O7 C11 C11 75.5(11) . 120
F11A C11 C11 98.73(16) 99 120
O7 C11 C11 78.1(9) 99 120
C11 C11 C11 76.7(12) 99 22
F11C C11 C11 40.2(9) 99 22
F11B C11 C11 163.23(15) 99 22
F11C C11 C11 32.1(11) . 22
F11A C11 C11 107.3(6) . 22
F11B C11 C11 132.4(11) . 22
O7 C11 C11 84.5(14) . 22
F11A C11 C11 89.2(12) 99 22
O7 C11 C11 67.7(11) 99 22
C11 C11 C11 13.3(12) 120 22
C11 F11A F11C 44.2(9) . 99
C11 F11A C11 13.4(10) . 99
F11C F11A C11 49.4(7) 99 99
C11 F11A F11B 42.3(7) . 99
F11C F11A F11B 82.9(6) 99 99
C11 F11A F11B 46.9(5) 99 99
F11B F11B C11 77(2) 99 99
F11B F11B C11 58.6 99 .
C11 F11B C11 19(2) 99 .
F11B F11B F11A 104.7(13) 99 99
C11 F11B F11A 50.3(4) 99 99
C11 F11B F11A 61.5(10) . 99
F11B F11B O7 112.7(8) 99 99
C11 F11B O7 55.0(11) 99 99
C11 F11B O7 68.0(9) . 99
F11A F11B O7 80.4(9) 99 99
C11 F11C C11 123(4) 22 99
C11 F11C F11C 68(2) 22 99
C11 F11C F11C 67(2) 99 99
C11 F11C C11 18(2) 22 120
C11 F11C C11 108(3) 99 120
F11C F11C C11 49.6(16) 99 120
C11 F11C C11 108(2) 22 .
C11 F11C C11 18(2) 99 .
F11C F11C C11 49.1 99 .
C11 F11C C11 92.0(18) 120 .
C11 F11C F11A 62(3) 22 22
C11 F11C F11A 162(2) 99 22
F11C F11C F11A 101.7(16) 99 22
C11 F11C F11A 71(3) 120 22
C11 F11C F11A 147.7(15) . 22
C11 F11C F11A 161(2) 22 99
C11 F11C F11A 62.39(9) 99 99
F11C F11C F11A 101.8(16) 99 99
C11 F11C F11A 147.9(19) 120 99
C11 F11C F11A 71.9(12) . 99
F11A F11C F11A 107.8(15) 22 99
C11 F11C O7 63.5(14) 22 22
C11 F11C O7 101.4(14) 99 22
F11C F11C O7 109.9(8) 99 22
C11 F11C O7 75.4(15) 120 22
C11 F11C O7 106.1(13) . 22
F11A F11C O7 96(3) 22 22
F11A F11C O7 135.1(19) 99 22
C11 F11C O7 101.1(7) 22 99
C11 F11C O7 63.9(10) 99 99
F11C F11C O7 110.0(9) 99 99
C11 F11C O7 105.9(7) 120 99
C11 F11C O7 75.9(10) . 99
F11A F11C O7 134(2) 22 99
F11A F11C O7 97.1(10) 99 99
O7 F11C O7 42.7(14) 22 99
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.915(8) 9
Zn1 O2 1.915(8) .
Zn1 O2 1.915(8) 5
Zn1 O1 1.9386(18) .
O1 Zn1 1.9385(18) 28
O1 Zn1 1.9385(18) 51
O1 Zn1 1.9385(18) 74
O2 C1 1.296(10) .
C1 O2 1.297(10) 51
C1 C2 1.519(14) .
C1 C5 1.519(14) 145
C1 C5 1.519(14) 99
C2 C5 0.4405 145
C2 C5 0.4405 99
C2 C6 1.330(4) 99
C2 C6 1.3299(18) 145
C2 C3 1.389(6) 166
C2 C3 1.389(5) 120
C2 C3 1.3886 .
C2 C3 1.389(4) 51
C2 C7 1.3891(18) 120
C2 C7 1.389(5) 166
C2 C7 1.389(5) 51
C2 C7 1.3891 .
C3 C4 0.301(4) 99
C3 C7 0.327(13) 51
C3 C6 0.416(17) 145
C3 C7 0.5992 166
C3 C3 0.832(17) 120
C3 C4 1.106(17) 22
C3 O7 1.193(4) 51
C3 O6 1.352(13) 145
C3 C7 1.340(9) 145
C3 O3 1.3601 .
C3 C5 1.3580 99
C3 C4 1.3885 .
C4 C3 0.301(4) 99
C4 C7 0.54(2) 145
C4 C6 0.70(2) 51
C4 C7 0.8379 72
C4 C3 1.11(2) 22
C4 O7 1.201(14) 145
C4 C4 1.226(9) 99
C4 C7 1.292(7) 51
C4 O4 1.3602 .
C4 C4 1.36(2) 120
C4 O3 1.403(11) 99
C5 C2 0.441(10) 145
C5 C5 0.872(19) 51
C5 C3 1.351(18) 72
C5 C3 1.358(4) 99
C5 C6 1.4230 .
C5 C6 1.427(16) 51
C5 C7 1.443(7) 22
C5 C7 1.449(18) 145
C5 C4 1.480(14) 166
C5 C7 1.531(5) 99
C5 C1 1.519(14) 145
C6 C7 0.293(12) 22
C6 C7 0.288(8) 99
C6 C3 0.4246 72
C6 C3 0.42(2) 145
C6 C4 0.7098 166
C6 C4 0.70(2) 51
C6 O6 1.2346 .
C6 O7 1.273(16) 22
C6 O7 1.269(5) 99
C6 C2 1.330(9) 145
C6 C7 1.3732(19) 120
C6 C7 1.3722 .
C7 C6 0.288(8) 99
C7 C7 0.303(16) 120
C7 C3 0.327(13) 51
C7 C4 0.538(16) 145
C7 C3 0.5993 166
C7 C4 0.8380(15) 72
C7 C7 1.126(9) 99
C7 C7 1.166(10) 22
C7 C4 1.292(8) 51
C7 C3 1.340(9) 145
C7 O7 1.3598 .
O3 O3 1.13(3) 120
O3 C4 1.403(6) 99
O3 C8 1.441(8) .
O3 C6 1.416(10) 145
O3 C7 1.555(5) 51
O3 C7 1.661(4) 166
O3 C3 1.670(10) 120
O3 C4 1.872(12) 22
O4 C9 1.431(8) .
O4 C3 1.451(3) 99
O4 F9B 1.53(3) 99
O4 C6 1.649(17) 51
O4 C7 1.685(13) 145
O4 F9C 1.78(2) 99
O4 C9 1.82(3) 99
O4 C7 1.871(7) 72
O6 C3 1.356(8) 72
O6 C3 1.352(14) 145
O6 C7 1.453(6) 22
O6 C7 1.452(6) 99
O6 C10 1.432(8) .
O6 C4 1.510(11) 166
O6 C10 1.42(2) 120
O6 C4 1.505(18) 51
O7 O7 1.12(3) 120
O7 C3 1.193(5) 51
O7 C4 1.202(13) 145
O7 C6 1.269(2) 99
O7 C11 1.425(8) .
O7 C7 1.479(8) 120
O7 F11C 1.53(2) 99
O7 C3 1.534(5) 166
O7 F11B 1.73(3) 99
O7 C4 1.722(8) 72
O7 C11 1.74(3) 99
C8 F8C 1.05(5) 99
C8 F8C 1.3200 .
C8 F8A 1.3201 .
C8 F8B 1.3203 .
C8 F8A 1.71(4) 115
F8A F8A 0.43(4) 115
F8A C8 1.71(4) 115
F8C F8C 0.28(5) 99
F8C C8 1.05(5) 99
C9 C9 0.53(4) 99
C9 F9B 1.067(11) 99
C9 F9C 1.138(6) 99
C9 F9C 1.3199 .
C9 F9B 1.3199 .
C9 F9A 1.3201 .
C9 F9A 1.66(3) 99
C9 O4 1.82(2) 99
F9A F9A 1.53(5) 114
F9A F9B 1.574(10) 99
F9A C9 1.66(3) 99
F9A F9C 1.745(13) 99
F9B F9B 0.92(6) 120
F9B C9 1.067(11) 99
F9B F9B 1.13(4) 99
F9B F9B 1.46(5) 22
F9B O4 1.53(2) 99
F9B F9A 1.574(10) 99
F9C F9C 0.84(4) 99
F9C C9 1.138(5) 99
F9C F9A 1.745(13) 99
F9C O4 1.78(2) 99
C10 F10A 1.2198 .
C10 F10B 1.3199 .
C10 F10C 1.4303 .
C10 C10 1.93(5) 120
F10A F10A 1.23(4) 182_545
F10A F10A 1.46(5) 120
F10B F10B 1.53(4) 182_545
F10C C10 1.45(5) 99
C11 C11 0.43(4) 99
C11 F11C 1.039(16) 99
C11 F11B 1.155(9) 99
C11 F11C 1.2690 .
C11 F11A 1.3200 .
C11 F11B 1.3200 .
C11 F11A 1.59(3) 99
C11 O7 1.74(2) 99
C11 C11 1.83(6) 120
C11 C11 1.88(6) 22
F11A F11C 1.427(8) 99
F11A C11 1.59(3) 99
F11A F11B 1.715(10) 99
F11B F11B 0.94(4) 99
F11B C11 1.155(9) 99
F11B F11A 1.715(10) 99
F11B O7 1.73(3) 99
F11C C11 1.05(5) 22
F11C C11 1.039(16) 99
F11C F11C 1.23(4) 99
F11C C11 1.28(4) 120
F11C F11A 1.44(5) 22
F11C F11A 1.427(8) 99
F11C O7 1.54(2) 22
F11C O7 1.53(2) 99
