#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:23:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180336 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/05/7200581.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_7200581
loop_
_publ_author_name
'Jiang, Xiu-Juan'
'Zhang, Su-Zhen'
'Guo, Jian-Hua'
'Wang, Xiu-Guang'
'Li, Jin-Shan'
'Du, Miao'
_publ_section_title
;
 Structural diversity and modulation of metal--organic coordination
 frameworks with a flexible V-shaped dicarboxyl building block
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              855
_journal_paper_doi               10.1039/b818567k
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C35 H34 F12 O16 Zn2'
_chemical_formula_weight         1069.39
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 95.072(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.9861(17)
_cell_length_b                   12.1989(16)
_cell_length_c                   13.2626(17)
_cell_measurement_reflns_used    3388
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.12
_cell_measurement_theta_min      2.69
_cell_volume                     2092.8(5)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Apex II CCD area detector'
_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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10856
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.269
_exptl_absorpt_correction_T_max  0.7805
_exptl_absorpt_correction_T_min  0.6400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.013(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         7002
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0746
_reflns_number_gt                5825
_reflns_number_total             7002
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b818567k.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7200581
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 -0.01964(3) 0.91005(4) 0.46655(3) 0.04193(12) Uani 1 1 d . . .
Zn2 Zn 0.53831(3) 0.39868(4) 0.47256(3) 0.04188(13) Uani 1 1 d . . .
O1 O 0.1388(2) 0.8279(3) 0.5668(2) 0.0551(8) Uani 1 1 d . . .
O2 O -0.0199(2) 0.8514(2) 0.60674(19) 0.0473(7) Uani 1 1 d . . .
O3 O 0.0412(3) 0.8636(3) 1.3430(2) 0.0563(8) Uani 1 1 d . . .
O4 O -0.0394(2) 0.7182(3) 1.3935(2) 0.0567(8) Uani 1 1 d . . .
O5 O 0.5102(2) 0.3367(3) 0.6010(2) 0.0520(8) Uani 1 1 d . . .
O6 O 0.3456(2) 0.3404(3) 0.5440(2) 0.0720(10) Uani 1 1 d . . .
O7 O 0.4943(2) 0.3274(3) 1.3477(2) 0.0563(8) Uani 1 1 d . . .
O8 O 0.5720(2) 0.1730(3) 1.3974(2) 0.0569(8) Uani 1 1 d . . .
O9 O 0.0390(2) 1.0611(3) 0.4724(2) 0.0613(9) Uani 1 1 d . . .
H9A H 0.0769 1.0796 0.4262 0.092 Uiso 1 1 d R . .
H9B H 0.0500 1.0935 0.5291 0.092 Uiso 1 1 d R . .
O10 O -0.1671(2) 0.9510(3) 0.4381(2) 0.0647(9) Uani 1 1 d . . .
H10A H -0.2134 0.9021 0.4403 0.097 Uiso 1 1 d R . .
H10B H -0.1821 1.0148 0.4581 0.097 Uiso 1 1 d R . .
O11 O 0.4861(2) 0.5492(3) 0.4487(2) 0.0606(9) Uani 1 1 d . . .
H11A H 0.4414 0.5629 0.3997 0.091 Uiso 1 1 d R . .
H11B H 0.4740 0.5712 0.5072 0.091 Uiso 1 1 d R . .
O12 O 0.6869(2) 0.4334(3) 0.4839(2) 0.0760(11) Uani 1 1 d . . .
H12A H 0.7238 0.3804 0.4656 0.114 Uiso 1 1 d R . .
H12B H 0.7176 0.4983 0.4964 0.114 Uiso 1 1 d R . .
O13 O 0.2312(3) 0.6429(3) 0.4874(2) 0.0778(11) Uani 1 1 d . . .
H13A H 0.2905 0.6673 0.4649 0.117 Uiso 1 1 d R . .
H13B H 0.1924 0.6918 0.5096 0.117 Uiso 1 1 d R . .
O14 O 0.2228(3) 0.0854(3) 0.3858(3) 0.0894(12) Uani 1 1 d . . .
H14 H 0.2324 0.1517 0.3823 0.134 Uiso 1 1 calc R . .
O15 O 0.2316(3) 0.3042(4) 0.3504(3) 0.1078(15) Uani 1 1 d . . .
H15A H 0.2273 0.3709 0.3320 0.162 Uiso 1 1 d R . .
H15B H 0.2559 0.2919 0.4131 0.162 Uiso 1 1 d R . .
O16 O 0.3255(4) 0.5661(5) 0.3100(3) 0.144(2) Uani 1 1 d . . .
H16A H 0.2820 0.5267 0.3388 0.216 Uiso 1 1 d R . .
H16B H 0.3498 0.6222 0.3418 0.216 Uiso 1 1 d R . .
F1 F 0.1243(2) 0.3476(2) 1.0203(2) 0.0629(7) Uani 1 1 d . . .
F2 F 0.12151(18) 0.3933(2) 0.86399(17) 0.0619(7) Uani 1 1 d . . .
F3 F -0.00228(18) 0.4419(2) 0.95020(18) 0.0570(7) Uani 1 1 d . . .
F4 F 0.28671(18) 0.4608(2) 1.09897(18) 0.0586(7) Uani 1 1 d . . .
F5 F 0.31123(17) 0.4462(2) 0.94249(18) 0.0551(7) Uani 1 1 d . . .
F6 F 0.32883(17) 0.6018(2) 1.01702(18) 0.0518(6) Uani 1 1 d . . .
F7 F 0.21856(18) -0.0379(2) 1.05738(18) 0.0578(7) Uani 1 1 d . . .
F8 F 0.17748(18) -0.0453(2) 0.89793(18) 0.0578(7) Uani 1 1 d . . .
F9 F 0.17220(17) 0.1081(2) 0.97578(18) 0.0527(6) Uani 1 1 d . . .
F10 F 0.3702(2) -0.1539(2) 0.9829(2) 0.0610(7) Uani 1 1 d . . .
F11 F 0.49213(18) -0.05994(19) 0.92420(18) 0.0554(7) Uani 1 1 d . . .
F12 F 0.35548(17) -0.0999(2) 0.82887(17) 0.0614(6) Uani 1 1 d . . .
C1 C 0.0418(3) 0.6631(3) 0.8711(3) 0.0393(9) Uani 1 1 d . . .
H1 H -0.0088 0.6525 0.9155 0.047 Uiso 1 1 calc R . .
C2 C 0.0203(3) 0.7278(3) 0.7871(3) 0.0399(10) Uani 1 1 d . . .
H2 H -0.0449 0.7593 0.7751 0.048 Uiso 1 1 calc R . .
C3 C 0.0942(3) 0.7469(3) 0.7197(3) 0.0358(9) Uani 1 1 d . . .
C4 C 0.0707(3) 0.8136(3) 0.6266(3) 0.0384(10) Uani 1 1 d . . .
C5 C 0.1902(3) 0.6998(4) 0.7409(3) 0.0468(11) Uani 1 1 d . . .
H5 H 0.2416 0.7138 0.6980 0.056 Uiso 1 1 calc R . .
C6 C 0.2124(3) 0.6331(4) 0.8228(3) 0.0439(10) Uani 1 1 d . . .
H6 H 0.2773 0.6007 0.8333 0.053 Uiso 1 1 calc R . .
C7 C 0.1383(3) 0.6130(3) 0.8910(3) 0.0313(9) Uani 1 1 d . . .
C8 C 0.1567(3) 0.5377(3) 0.9822(3) 0.0304(8) Uani 1 1 d . . .
C9 C 0.0998(3) 0.4297(3) 0.9546(3) 0.0459(11) Uani 1 1 d . . .
C10 C 0.2713(3) 0.5101(4) 1.0099(3) 0.0422(10) Uani 1 1 d . . .
C11 C 0.1179(3) 0.5912(3) 1.0782(3) 0.0315(8) Uani 1 1 d . . .
C12 C 0.0659(3) 0.5366(3) 1.1497(3) 0.0384(10) Uani 1 1 d . . .
H12 H 0.0526 0.4620 1.1421 0.046 Uiso 1 1 calc R . .
C13 C 0.0339(3) 0.5916(3) 1.2318(3) 0.0419(10) Uani 1 1 d . . .
H13 H -0.0027 0.5540 1.2781 0.050 Uiso 1 1 calc R . .
C14 C 0.0551(3) 0.7023(3) 1.2468(3) 0.0355(9) Uani 1 1 d . . .
C15 C 0.0170(3) 0.7633(4) 1.3340(3) 0.0444(11) Uani 1 1 d . . .
C16 C 0.1105(3) 0.7556(3) 1.1782(3) 0.0405(10) Uani 1 1 d . . .
H16 H 0.1275 0.8291 1.1882 0.049 Uiso 1 1 calc R . .
C17 C 0.1412(3) 0.7020(3) 1.0948(3) 0.0377(10) Uani 1 1 d . . .
H17 H 0.1780 0.7399 1.0488 0.045 Uiso 1 1 calc R . .
C18 C 0.4476(3) 0.1700(3) 0.8612(3) 0.0405(10) Uani 1 1 d . . .
H18 H 0.4986 0.1602 0.9142 0.049 Uiso 1 1 calc R . .
C19 C 0.4683(3) 0.2341(4) 0.7793(3) 0.0441(11) Uani 1 1 d . . .
H19 H 0.5332 0.2660 0.7770 0.053 Uiso 1 1 calc R . .
C20 C 0.3917(3) 0.2508(3) 0.7003(3) 0.0396(10) Uani 1 1 d . . .
C21 C 0.4156(4) 0.3152(4) 0.6082(3) 0.0457(11) Uani 1 1 d . . .
C22 C 0.2957(3) 0.2037(4) 0.7060(3) 0.0527(12) Uani 1 1 d . . .
H22 H 0.2436 0.2158 0.6545 0.063 Uiso 1 1 calc R . .
C23 C 0.2762(3) 0.1381(4) 0.7881(3) 0.0491(11) Uani 1 1 d . . .
H23 H 0.2114 0.1063 0.7905 0.059 Uiso 1 1 calc R . .
C24 C 0.3521(3) 0.1198(3) 0.8659(3) 0.0349(9) Uani 1 1 d . . .
C25 C 0.3410(3) 0.0397(3) 0.9539(3) 0.0348(9) Uani 1 1 d . . .
C26 C 0.2270(3) 0.0161(3) 0.9712(3) 0.0412(10) Uani 1 1 d . . .
C27 C 0.3902(3) -0.0692(3) 0.9221(3) 0.0432(10) Uani 1 1 d . . .
C28 C 0.3920(3) 0.0843(3) 1.0546(3) 0.0307(8) Uani 1 1 d . . .
C29 C 0.4548(3) 0.0242(3) 1.1236(3) 0.0407(10) Uani 1 1 d . . .
H29 H 0.4697 -0.0483 1.1090 0.049 Uiso 1 1 calc R . .
C30 C 0.4961(3) 0.0692(3) 1.2137(3) 0.0407(11) Uani 1 1 d . . .
H30 H 0.5392 0.0274 1.2583 0.049 Uiso 1 1 calc R . .
C31 C 0.4732(3) 0.1771(3) 1.2381(3) 0.0361(9) Uani 1 1 d . . .
C32 C 0.5167(3) 0.2276(4) 1.3343(3) 0.0428(10) Uani 1 1 d . . .
C33 C 0.4079(3) 0.2370(3) 1.1696(3) 0.0365(9) Uani 1 1 d . . .
H33 H 0.3908 0.3087 1.1850 0.044 Uiso 1 1 calc R . .
C34 C 0.3686(3) 0.1916(3) 1.0801(3) 0.0334(9) Uani 1 1 d . . .
H34 H 0.3254 0.2332 1.0354 0.040 Uiso 1 1 calc R . .
C35 C 0.2200(6) 0.0384(7) 0.2862(5) 0.126(3) Uani 1 1 d . . .
H35A H 0.2325 0.0946 0.2381 0.190 Uiso 1 1 calc R . .
H35B H 0.1534 0.0062 0.2687 0.190 Uiso 1 1 calc R . .
H35C H 0.2724 -0.0171 0.2852 0.190 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 O10 111.55(13) 1_554 . ?
O3 Zn1 O9 96.83(12) 1_554 . ?
O10 Zn1 O9 97.68(13) . . ?
O3 Zn1 O2 135.11(13) 1_554 . ?
O10 Zn1 O2 100.76(12) . . ?
O9 Zn1 O2 109.13(12) . . ?
O3 Zn1 C15 28.42(13) 1_554 1_554 ?
O10 Zn1 C15 106.16(13) . 1_554 ?
O9 Zn1 C15 125.11(14) . 1_554 ?
O2 Zn1 C15 113.68(13) . 1_554 ?
O7 Zn2 O5 121.42(13) 1_554 . ?
O7 Zn2 O12 112.34(13) 1_554 . ?
O5 Zn2 O12 106.12(13) . . ?
O7 Zn2 O11 102.25(13) 1_554 . ?
O5 Zn2 O11 114.68(13) . . ?
O12 Zn2 O11 97.61(15) . . ?
C4 O2 Zn1 104.3(2) . . ?
C15 O3 Zn1 104.0(3) . 1_556 ?
C21 O5 Zn2 114.1(3) . . ?
C32 O7 Zn2 120.2(3) . 1_556 ?
Zn1 O9 H9A 117.4 . . ?
Zn1 O9 H9B 119.9 . . ?
H9A O9 H9B 116.8 . . ?
Zn1 O10 H10A 119.4 . . ?
Zn1 O10 H10B 114.5 . . ?
H10A O10 H10B 116.8 . . ?
Zn2 O11 H11A 120.5 . . ?
Zn2 O11 H11B 103.7 . . ?
H11A O11 H11B 118.0 . . ?
Zn2 O12 H12A 112.8 . . ?
Zn2 O12 H12B 128.5 . . ?
H12A O12 H12B 118.0 . . ?
H13A O13 H13B 115.6 . . ?
C35 O14 H14 109.5 . . ?
H15A O15 H15B 116.4 . . ?
H16A O16 H16B 117.5 . . ?
C2 C1 C7 121.3(3) . . ?
C2 C1 H1 119.4 . . ?
C7 C1 H1 119.4 . . ?
C1 C2 C3 121.1(4) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C5 C3 C2 117.6(4) . . ?
C5 C3 C4 120.9(3) . . ?
C2 C3 C4 121.5(3) . . ?
O1 C4 O2 120.7(4) . . ?
O1 C4 C3 119.8(4) . . ?
O2 C4 C3 119.4(3) . . ?
C6 C5 C3 122.2(4) . . ?
C6 C5 H5 118.9 . . ?
C3 C5 H5 118.9 . . ?
C5 C6 C7 120.6(4) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C1 C7 C6 117.2(3) . . ?
C1 C7 C8 119.4(3) . . ?
C6 C7 C8 123.4(3) . . ?
C7 C8 C10 113.8(3) . . ?
C7 C8 C9 106.8(3) . . ?
C10 C8 C9 107.7(3) . . ?
C7 C8 C11 111.0(3) . . ?
C10 C8 C11 105.9(3) . . ?
C9 C8 C11 111.8(3) . . ?
F3 C9 F2 106.6(3) . . ?
F3 C9 F1 106.8(3) . . ?
F2 C9 F1 106.2(3) . . ?
F3 C9 C8 111.8(3) . . ?
F2 C9 C8 111.4(3) . . ?
F1 C9 C8 113.7(3) . . ?
F4 C10 F5 107.4(3) . . ?
F4 C10 F6 106.0(3) . . ?
F5 C10 F6 106.8(3) . . ?
F4 C10 C8 112.2(3) . . ?
F5 C10 C8 113.3(3) . . ?
F6 C10 C8 110.7(3) . . ?
C12 C11 C17 118.1(3) . . ?
C12 C11 C8 124.9(3) . . ?
C17 C11 C8 117.0(3) . . ?
C13 C12 C11 120.5(4) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 121.2(4) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C16 C14 C13 118.3(4) . . ?
C16 C14 C15 120.4(4) . . ?
C13 C14 C15 121.3(4) . . ?
O4 C15 O3 121.3(4) . . ?
O4 C15 C14 121.4(4) . . ?
O3 C15 C14 117.2(4) . . ?
O4 C15 Zn1 73.9(2) . 1_556 ?
O3 C15 Zn1 47.57(19) . 1_556 ?
C14 C15 Zn1 164.7(3) . 1_556 ?
C17 C16 C14 121.0(4) . . ?
C17 C16 H16 119.5 . . ?
C14 C16 H16 119.5 . . ?
C16 C17 C11 120.8(4) . . ?
C16 C17 H17 119.6 . . ?
C11 C17 H17 119.6 . . ?
C19 C18 C24 121.3(4) . . ?
C19 C18 H18 119.3 . . ?
C24 C18 H18 119.3 . . ?
C18 C19 C20 119.8(4) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C22 C20 C19 119.1(4) . . ?
C22 C20 C21 120.9(4) . . ?
C19 C20 C21 120.0(4) . . ?
O6 C21 O5 124.0(4) . . ?
O6 C21 C20 119.9(4) . . ?
O5 C21 C20 116.0(4) . . ?
C20 C22 C23 120.6(4) . . ?
C20 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 120.7(4) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C18 118.5(4) . . ?
C23 C24 C25 124.2(3) . . ?
C18 C24 C25 117.2(3) . . ?
C28 C25 C24 111.9(3) . . ?
C28 C25 C26 106.4(3) . . ?
C24 C25 C26 112.7(3) . . ?
C28 C25 C27 112.6(3) . . ?
C24 C25 C27 105.6(3) . . ?
C26 C25 C27 107.7(3) . . ?
F7 C26 F9 107.0(3) . . ?
F7 C26 F8 105.9(3) . . ?
F9 C26 F8 106.1(3) . . ?
F7 C26 C25 111.8(3) . . ?
F9 C26 C25 111.9(3) . . ?
F8 C26 C25 113.6(3) . . ?
F11 C27 F12 107.4(3) . . ?
F11 C27 F10 107.3(3) . . ?
F12 C27 F10 105.8(3) . . ?
F11 C27 C25 110.9(3) . . ?
F12 C27 C25 112.3(3) . . ?
F10 C27 C25 112.8(3) . . ?
C29 C28 C34 117.8(4) . . ?
C29 C28 C25 124.9(3) . . ?
C34 C28 C25 117.2(3) . . ?
C30 C29 C28 121.6(4) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C29 C30 C31 120.1(4) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C33 118.3(4) . . ?
C30 C31 C32 121.3(4) . . ?
C33 C31 C32 120.4(4) . . ?
O8 C32 O7 123.0(4) . . ?
O8 C32 C31 120.6(4) . . ?
O7 C32 C31 116.5(4) . . ?
C34 C33 C31 120.8(4) . . ?
C34 C33 H33 119.6 . . ?
C31 C33 H33 119.6 . . ?
C33 C34 C28 121.3(4) . . ?
C33 C34 H34 119.4 . . ?
C28 C34 H34 119.4 . . ?
O14 C35 H35A 109.5 . . ?
O14 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O14 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 1.964(3) 1_554 ?
Zn1 O10 1.983(3) . ?
Zn1 O9 1.992(3) . ?
Zn1 O2 1.992(3) . ?
Zn1 C15 2.582(4) 1_554 ?
Zn2 O7 1.912(3) 1_554 ?
Zn2 O5 1.928(3) . ?
Zn2 O12 1.968(3) . ?
Zn2 O11 1.973(3) . ?
O1 C4 1.252(4) . ?
O2 C4 1.269(5) . ?
O3 C15 1.267(5) . ?
O3 Zn1 1.964(3) 1_556 ?
O4 C15 1.250(5) . ?
O5 C21 1.268(5) . ?
O6 C21 1.229(5) . ?
O7 C32 1.268(5) . ?
O7 Zn2 1.912(3) 1_556 ?
O8 C32 1.246(5) . ?
O9 H9A 0.8501 . ?
O9 H9B 0.8501 . ?
O10 H10A 0.8498 . ?
O10 H10B 0.8499 . ?
O11 H11A 0.8488 . ?
O11 H11B 0.8485 . ?
O12 H12A 0.8527 . ?
O12 H12B 0.8958 . ?
O13 H13A 0.9013 . ?
O13 H13B 0.8494 . ?
O14 C35 1.438(7) . ?
O14 H14 0.8200 . ?
O15 H15A 0.8504 . ?
O15 H15B 0.8768 . ?
O16 H16A 0.8562 . ?
O16 H16B 0.8504 . ?
F1 C9 1.347(5) . ?
F2 C9 1.335(4) . ?
F3 C9 1.331(5) . ?
F4 C10 1.325(4) . ?
F5 C10 1.325(4) . ?
F6 C10 1.344(5) . ?
F7 C26 1.332(4) . ?
F8 C26 1.344(5) . ?
F9 C26 1.333(5) . ?
F10 C27 1.350(5) . ?
F11 C27 1.326(4) . ?
F12 C27 1.332(4) . ?
C1 C2 1.374(5) . ?
C1 C7 1.398(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.388(5) . ?
C2 H2 0.9300 . ?
C3 C5 1.379(5) . ?
C3 C4 1.487(5) . ?
C5 C6 1.368(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.399(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.521(5) . ?
C8 C10 1.538(5) . ?
C8 C9 1.538(5) . ?
C8 C11 1.555(5) . ?
C11 C12 1.382(5) . ?
C11 C17 1.398(5) . ?
C12 C13 1.375(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.389(6) . ?
C13 H13 0.9300 . ?
C14 C16 1.373(5) . ?
C14 C15 1.496(5) . ?
C15 Zn1 2.582(4) 1_556 ?
C16 C17 1.373(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.384(5) . ?
C18 C24 1.389(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.395(5) . ?
C19 H19 0.9300 . ?
C20 C22 1.381(6) . ?
C20 C21 1.507(6) . ?
C22 C23 1.392(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.380(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.540(5) . ?
C25 C28 1.537(5) . ?
C25 C26 1.545(5) . ?
C25 C27 1.548(5) . ?
C28 C29 1.381(5) . ?
C28 C34 1.392(5) . ?
C29 C30 1.379(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.393(6) . ?
C30 H30 0.9300 . ?
C31 C33 1.394(5) . ?
C31 C32 1.483(5) . ?
C33 C34 1.367(5) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Zn1 O2 C4 37.8(3) 1_554 . . . ?
O10 Zn1 O2 C4 173.9(3) . . . . ?
O9 Zn1 O2 C4 -83.9(3) . . . . ?
C15 Zn1 O2 C4 60.8(3) 1_554 . . . ?
O7 Zn2 O5 C21 -53.9(3) 1_554 . . . ?
O12 Zn2 O5 C21 176.3(3) . . . . ?
O11 Zn2 O5 C21 69.7(3) . . . . ?
C7 C1 C2 C3 -0.9(6) . . . . ?
C1 C2 C3 C5 -0.8(6) . . . . ?
C1 C2 C3 C4 177.8(4) . . . . ?
Zn1 O2 C4 O1 6.6(4) . . . . ?
Zn1 O2 C4 C3 -170.4(3) . . . . ?
C5 C3 C4 O1 -0.5(6) . . . . ?
C2 C3 C4 O1 -179.0(4) . . . . ?
C5 C3 C4 O2 176.6(4) . . . . ?
C2 C3 C4 O2 -2.0(6) . . . . ?
C2 C3 C5 C6 2.4(6) . . . . ?
C4 C3 C5 C6 -176.3(4) . . . . ?
C3 C5 C6 C7 -2.2(7) . . . . ?
C2 C1 C7 C6 1.1(6) . . . . ?
C2 C1 C7 C8 -177.0(4) . . . . ?
C5 C6 C7 C1 0.5(6) . . . . ?
C5 C6 C7 C8 178.5(4) . . . . ?
C1 C7 C8 C10 -166.3(3) . . . . ?
C6 C7 C8 C10 15.7(5) . . . . ?
C1 C7 C8 C9 75.0(4) . . . . ?
C6 C7 C8 C9 -103.0(4) . . . . ?
C1 C7 C8 C11 -47.1(4) . . . . ?
C6 C7 C8 C11 134.9(4) . . . . ?
C7 C8 C9 F3 -70.5(4) . . . . ?
C10 C8 C9 F3 166.9(3) . . . . ?
C11 C8 C9 F3 51.0(4) . . . . ?
C7 C8 C9 F2 48.6(4) . . . . ?
C10 C8 C9 F2 -74.0(4) . . . . ?
C11 C8 C9 F2 170.2(3) . . . . ?
C7 C8 C9 F1 168.5(3) . . . . ?
C10 C8 C9 F1 45.9(4) . . . . ?
C11 C8 C9 F1 -69.9(4) . . . . ?
C7 C8 C10 F4 168.9(3) . . . . ?
C9 C8 C10 F4 -72.9(4) . . . . ?
C11 C8 C10 F4 46.8(4) . . . . ?
C7 C8 C10 F5 -69.3(4) . . . . ?
C9 C8 C10 F5 48.9(4) . . . . ?
C11 C8 C10 F5 168.6(3) . . . . ?
C7 C8 C10 F6 50.7(4) . . . . ?
C9 C8 C10 F6 168.9(3) . . . . ?
C11 C8 C10 F6 -71.5(4) . . . . ?
C7 C8 C11 C12 139.2(4) . . . . ?
C10 C8 C11 C12 -96.9(4) . . . . ?
C9 C8 C11 C12 20.0(5) . . . . ?
C7 C8 C11 C17 -43.4(4) . . . . ?
C10 C8 C11 C17 80.5(4) . . . . ?
C9 C8 C11 C17 -162.5(3) . . . . ?
C17 C11 C12 C13 3.2(6) . . . . ?
C8 C11 C12 C13 -179.4(3) . . . . ?
C11 C12 C13 C14 -1.8(6) . . . . ?
C12 C13 C14 C16 -0.9(6) . . . . ?
C12 C13 C14 C15 177.7(4) . . . . ?
Zn1 O3 C15 O4 4.0(5) 1_556 . . . ?
Zn1 O3 C15 C14 -178.4(3) 1_556 . . . ?
C16 C14 C15 O4 175.1(4) . . . . ?
C13 C14 C15 O4 -3.5(6) . . . . ?
C16 C14 C15 O3 -2.5(6) . . . . ?
C13 C14 C15 O3 178.9(4) . . . . ?
C16 C14 C15 Zn1 -6.8(13) . . . 1_556 ?
C13 C14 C15 Zn1 174.5(8) . . . 1_556 ?
C13 C14 C16 C17 2.2(6) . . . . ?
C15 C14 C16 C17 -176.5(4) . . . . ?
C14 C16 C17 C11 -0.8(6) . . . . ?
C12 C11 C17 C16 -1.9(6) . . . . ?
C8 C11 C17 C16 -179.6(3) . . . . ?
C24 C18 C19 C20 1.1(6) . . . . ?
C18 C19 C20 C22 0.7(6) . . . . ?
C18 C19 C20 C21 -176.6(4) . . . . ?
Zn2 O5 C21 O6 -6.6(6) . . . . ?
Zn2 O5 C21 C20 170.8(3) . . . . ?
C22 C20 C21 O6 10.9(7) . . . . ?
C19 C20 C21 O6 -171.8(4) . . . . ?
C22 C20 C21 O5 -166.6(4) . . . . ?
C19 C20 C21 O5 10.7(6) . . . . ?
C19 C20 C22 C23 -1.6(7) . . . . ?
C21 C20 C22 C23 175.7(4) . . . . ?
C20 C22 C23 C24 0.7(7) . . . . ?
C22 C23 C24 C18 1.2(6) . . . . ?
C22 C23 C24 C25 -173.6(4) . . . . ?
C19 C18 C24 C23 -2.1(6) . . . . ?
C19 C18 C24 C25 173.1(4) . . . . ?
C23 C24 C25 C28 -142.3(4) . . . . ?
C18 C24 C25 C28 42.9(4) . . . . ?
C23 C24 C25 C26 -22.5(5) . . . . ?
C18 C24 C25 C26 162.7(3) . . . . ?
C23 C24 C25 C27 94.9(4) . . . . ?
C18 C24 C25 C27 -80.0(4) . . . . ?
C28 C25 C26 F7 -46.4(4) . . . . ?
C24 C25 C26 F7 -169.4(3) . . . . ?
C27 C25 C26 F7 74.5(4) . . . . ?
C28 C25 C26 F9 73.5(4) . . . . ?
C24 C25 C26 F9 -49.4(4) . . . . ?
C27 C25 C26 F9 -165.5(3) . . . . ?
C28 C25 C26 F8 -166.3(3) . . . . ?
C24 C25 C26 F8 70.8(4) . . . . ?
C27 C25 C26 F8 -45.3(4) . . . . ?
C28 C25 C27 F11 -51.4(4) . . . . ?
C24 C25 C27 F11 70.9(4) . . . . ?
C26 C25 C27 F11 -168.4(3) . . . . ?
C28 C25 C27 F12 -171.6(3) . . . . ?
C24 C25 C27 F12 -49.3(4) . . . . ?
C26 C25 C27 F12 71.4(4) . . . . ?
C28 C25 C27 F10 68.9(4) . . . . ?
C24 C25 C27 F10 -168.7(3) . . . . ?
C26 C25 C27 F10 -48.1(4) . . . . ?
C24 C25 C28 C29 -134.9(4) . . . . ?
C26 C25 C28 C29 101.7(4) . . . . ?
C27 C25 C28 C29 -16.1(5) . . . . ?
C24 C25 C28 C34 48.5(4) . . . . ?
C26 C25 C28 C34 -74.9(4) . . . . ?
C27 C25 C28 C34 167.3(3) . . . . ?
C34 C28 C29 C30 -1.9(6) . . . . ?
C25 C28 C29 C30 -178.5(3) . . . . ?
C28 C29 C30 C31 1.2(6) . . . . ?
C29 C30 C31 C33 0.3(6) . . . . ?
C29 C30 C31 C32 -179.8(3) . . . . ?
Zn2 O7 C32 O8 -4.0(6) 1_556 . . . ?
Zn2 O7 C32 C31 175.9(2) 1_556 . . . ?
C30 C31 C32 O8 -2.7(6) . . . . ?
C33 C31 C32 O8 177.3(4) . . . . ?
C30 C31 C32 O7 177.5(4) . . . . ?
C33 C31 C32 O7 -2.6(5) . . . . ?
C30 C31 C33 C34 -1.0(6) . . . . ?
C32 C31 C33 C34 179.1(3) . . . . ?
C31 C33 C34 C28 0.3(6) . . . . ?
C29 C28 C34 C33 1.1(5) . . . . ?
C25 C28 C34 C33 178.0(3) . . . . ?
