#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:25:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180261 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/47/7114753.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_7114753
loop_
_publ_author_name
'Matsuda, Kenji'
'Takayama, Kohsuke'
'Irie, Masahiro'
_publ_contact_author
;Dr. Kenji Matsuda
Department of Chemistry and Biochemistry,
Graduate School of Engineering,
Kyushu University, 6-10-1 Hakozaki,
Higashi-ku, Fukuoka 812-8581, Japan
;
_publ_section_title
;
 Single-crystalline photochromism of a linear coordination polymer
 composed of
 1,2-bis[2-methyl-5-(4-pyridyl)-3-thienyl]perfluorocyclopentene and
 bis(hexafluoroacetylacetonato)zinc(ii)
;
_journal_issue                   4
_journal_name_full               'Chemical Communications'
_journal_page_first              363
_journal_paper_doi               10.1039/b009352l
_journal_year                    2001
_chemical_formula_sum            'C35 H18 F18 N2 O4 S2 Zn'
_chemical_formula_weight         1002.00
_chemical_melting_point          274
_chemical_name_systematic
;
1,2-bis(5-(4-pyridyl)-2-methyl-3-thienyl)hexafluorocyclopentene
bis(hexafluoroacetylacetonato)zinc(II) complex
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 109.4780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3592(9)
_cell_length_b                   18.3531(14)
_cell_length_c                   17.9411(13)
_cell_measurement_temperature    116(2)
_cell_volume                     3836.7(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      116(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  '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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25126
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         8418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0403P)²+0.5784P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0777
_reflns_number_gt                6554
_reflns_number_total             8418
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b009352l.txt
_cod_data_source_block           1aznhfac
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7114753
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.00833(16) 0.11718(10) 0.67171(11) 0.0207(4) Uani 1 1 d .
C2 C 0.06305(16) 0.05266(10) 0.66829(10) 0.0189(4) Uani 1 1 d .
C3 C 0.16035(16) 0.06181(10) 0.64357(10) 0.0194(4) Uani 1 1 d .
H3 H 0.2064 0.0225 0.6372 0.023 Uiso 1 1 calc R
C4 C 0.18078(16) 0.13276(10) 0.63001(10) 0.0188(4) Uani 1 1 d .
C5 C 0.02271(15) -0.01807(10) 0.68676(11) 0.0191(4) Uani 1 1 d .
C6 C -0.00171(18) -0.07952(11) 0.62770(12) 0.0263(4) Uani 1 1 d .
C7 C -0.07746(18) -0.13203(11) 0.65544(12) 0.0276(5) Uani 1 1 d .
C8 C -0.04388(18) -0.11534(11) 0.74442(12) 0.0259(4) Uani 1 1 d .
C9 C 0.00028(16) -0.03861(10) 0.75233(11) 0.0194(4) Uani 1 1 d .
C10 C 0.11729(16) 0.04075(10) 0.86464(11) 0.0203(4) Uani 1 1 d .
C11 C 0.01729(16) 0.00473(10) 0.82476(10) 0.0188(4) Uani 1 1 d .
C12 C -0.07159(16) 0.01847(10) 0.85743(10) 0.0194(4) Uani 1 1 d .
H12 H -0.1453 -0.0035 0.8378 0.023 Uiso 1 1 calc R
C13 C -0.04081(16) 0.06599(10) 0.91940(10) 0.0184(4) Uani 1 1 d .
C14 C -0.09652(17) 0.13074(12) 0.69390(13) 0.0303(5) Uani 1 1 d .
H14A H -0.1442 0.0868 0.6837 0.045 Uiso 1 1 calc R
H14B H -0.1404 0.1712 0.6624 0.045 Uiso 1 1 calc R
H14C H -0.0736 0.1431 0.7502 0.045 Uiso 1 1 calc R
C15 C 0.23137(16) 0.03826(12) 0.85240(12) 0.0274(5) Uani 1 1 d .
H15A H 0.2397 -0.0084 0.8284 0.041 Uiso 1 1 calc R
H15B H 0.2928 0.0435 0.9035 0.041 Uiso 1 1 calc R
H15C H 0.2362 0.0781 0.8173 0.041 Uiso 1 1 calc R
C16 C 0.27635(16) 0.16468(10) 0.60984(10) 0.0187(4) Uani 1 1 d .
C17 C 0.38311(16) 0.13088(10) 0.63209(11) 0.0207(4) Uani 1 1 d .
H17 H 0.3936 0.0845 0.6570 0.025 Uiso 1 1 calc R
C18 C 0.47368(17) 0.16493(10) 0.61785(11) 0.0217(4) Uani 1 1 d .
H18 H 0.5457 0.1407 0.6333 0.026 Uiso 1 1 calc R
C19 C 0.36136(17) 0.26255(11) 0.56018(11) 0.0241(4) Uani 1 1 d .
H19 H 0.3528 0.3084 0.5343 0.029 Uiso 1 1 calc R
C20 C 0.26704(16) 0.23216(11) 0.57212(11) 0.0236(4) Uani 1 1 d .
H20 H 0.1955 0.2570 0.5548 0.028 Uiso 1 1 calc R
C21 C -0.11292(15) 0.09705(10) 0.96202(10) 0.0179(4) Uani 1 1 d .
C22 C -0.21846(16) 0.06543(10) 0.95547(11) 0.0223(4) Uani 1 1 d .
H22 H -0.2411 0.0212 0.9270 0.027 Uiso 1 1 calc R
C23 C -0.28964(16) 0.09832(10) 0.99027(11) 0.0216(4) Uani 1 1 d .
H23 H -0.3612 0.0759 0.9847 0.026 Uiso 1 1 calc R
C24 C -0.16035(17) 0.19002(11) 1.03967(11) 0.0245(4) Uani 1 1 d .
H24 H -0.1390 0.2336 1.0696 0.029 Uiso 1 1 calc R
C25 C -0.08416(17) 0.16025(11) 1.00658(11) 0.0248(4) Uani 1 1 d .
H25 H -0.0122 0.1831 1.0144 0.030 Uiso 1 1 calc R
C26 C 0.59888(18) 0.14576(11) 0.47777(12) 0.0267(5) Uani 1 1 d .
C27 C 0.50369(18) 0.16732(12) 0.41434(12) 0.0285(5) Uani 1 1 d .
H27 H 0.4625 0.1314 0.3777 0.034 Uiso 1 1 calc R
C28 C 0.46653(17) 0.23954(12) 0.40252(11) 0.0250(4) Uani 1 1 d .
C29 C 0.6388(2) 0.06642(13) 0.47984(15) 0.0422(6) Uani 1 1 d .
C30 C 0.36815(19) 0.25847(13) 0.32629(12) 0.0342(5) Uani 1 1 d .
C31 C 0.68632(16) 0.28793(11) 0.73812(11) 0.0220(4) Uani 1 1 d .
C32 C 0.61997(17) 0.34850(11) 0.74083(11) 0.0262(4) Uani 1 1 d .
H32 H 0.6144 0.3627 0.7903 0.031 Uiso 1 1 calc R
C33 C 0.56144(16) 0.38906(10) 0.67394(11) 0.0214(4) Uani 1 1 d .
C34 C 0.73640(18) 0.24279(13) 0.81428(12) 0.0310(5) Uani 1 1 d .
C35 C 0.48586(19) 0.45160(12) 0.68456(12) 0.0293(5) Uani 1 1 d .
F1 F -0.05406(12) -0.05746(7) 0.55256(7) 0.0411(3) Uani 1 1 d .
F2 F 0.09653(11) -0.11394(7) 0.62913(8) 0.0371(3) Uani 1 1 d .
F3 F -0.18900(11) -0.11444(7) 0.61922(8) 0.0383(3) Uani 1 1 d .
F4 F -0.06420(11) -0.20221(6) 0.63939(8) 0.0369(3) Uani 1 1 d .
F5 F -0.13265(11) -0.12508(7) 0.77141(8) 0.0381(3) Uani 1 1 d .
F6 F 0.03964(11) -0.16281(6) 0.78566(7) 0.0359(3) Uani 1 1 d .
F7 F 0.66200(16) 0.03759(7) 0.55033(9) 0.0607(4) Uani 1 1 d .
F8 F 0.56064(18) 0.02272(8) 0.43086(10) 0.0771(6) Uani 1 1 d .
F9 F 0.73160(19) 0.06238(9) 0.46040(16) 0.1075(9) Uani 1 1 d .
F10 F 0.34776(13) 0.20712(9) 0.27090(8) 0.0563(4) Uani 1 1 d .
F11 F 0.38949(12) 0.32069(8) 0.29521(8) 0.0502(4) Uani 1 1 d .
F12 F 0.27122(11) 0.26891(8) 0.34164(8) 0.0465(4) Uani 1 1 d .
F13 F 0.37531(11) 0.43225(7) 0.65590(9) 0.0464(4) Uani 1 1 d .
F14 F 0.49698(12) 0.51110(7) 0.64618(9) 0.0454(4) Uani 1 1 d .
F15 F 0.50525(14) 0.47042(8) 0.76000(8) 0.0563(4) Uani 1 1 d .
F16 F 0.72983(13) 0.27622(9) 0.87866(7) 0.0565(5) Uani 1 1 d .
F17 F 0.84626(11) 0.22748(7) 0.82888(7) 0.0370(3) Uani 1 1 d .
F18 F 0.68073(14) 0.18035(9) 0.80671(9) 0.0716(6) Uani 1 1 d .
N1 N 0.46516(13) 0.23077(8) 0.58317(9) 0.0204(3) Uani 1 1 d .
N2 N -0.26294(13) 0.16050(8) 1.03163(9) 0.0187(3) Uani 1 1 d .
O1 O 0.50188(11) 0.29375(7) 0.44624(7) 0.0234(3) Uani 1 1 d .
O2 O 0.66134(11) 0.18302(7) 0.53402(8) 0.0239(3) Uani 1 1 d .
O3 O 0.70861(11) 0.26206(7) 0.68052(7) 0.0225(3) Uani 1 1 d .
O4 O 0.55772(11) 0.38085(7) 0.60358(7) 0.0211(3) Uani 1 1 d .
S1 S 0.07831(4) 0.18901(3) 0.64615(3) 0.02308(11) Uani 1 1 d .
S2 S 0.10031(4) 0.09314(3) 0.93976(3) 0.02222(11) Uani 1 1 d .
Zn1 Zn 0.610500(18) 0.284034(12) 0.563520(12) 0.01825(6) Uani 1 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'
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'
S S 0.1246 0.1234 '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
C2 C1 C14 129.56(18) . .
C2 C1 S1 110.45(14) . .
C14 C1 S1 119.99(14) . .
C1 C2 C3 113.04(17) . .
C1 C2 C5 122.85(17) . .
C3 C2 C5 124.09(17) . .
C4 C3 C2 113.21(17) . .
C3 C4 C16 129.59(17) . .
C3 C4 S1 110.51(14) . .
C16 C4 S1 119.78(14) . .
C9 C5 C2 128.90(17) . .
C9 C5 C6 110.65(17) . .
C2 C5 C6 120.44(16) . .
F1 C6 F2 106.61(15) . .
F1 C6 C5 113.26(17) . .
F2 C6 C5 111.44(16) . .
F1 C6 C7 111.77(17) . .
F2 C6 C7 109.80(17) . .
C5 C6 C7 104.02(15) . .
F4 C7 F3 107.69(16) . .
F4 C7 C6 113.65(16) . .
F3 C7 C6 109.15(17) . .
F4 C7 C8 113.78(18) . .
F3 C7 C8 109.25(16) . .
C6 C7 C8 103.19(15) . .
F5 C8 F6 106.21(16) . .
F5 C8 C9 113.81(16) . .
F6 C8 C9 111.25(17) . .
F5 C8 C7 112.02(17) . .
F6 C8 C7 109.19(16) . .
C9 C8 C7 104.39(16) . .
C5 C9 C11 127.31(17) . .
C5 C9 C8 110.72(17) . .
C11 C9 C8 121.96(16) . .
C11 C10 C15 129.52(17) . .
C11 C10 S2 110.64(14) . .
C15 C10 S2 119.82(14) . .
C10 C11 C12 112.50(17) . .
C10 C11 C9 123.82(17) . .
C12 C11 C9 123.51(17) . .
C13 C12 C11 113.80(17) . .
C12 C13 C21 128.30(17) . .
C12 C13 S2 110.09(14) . .
C21 C13 S2 121.45(14) . .
C17 C16 C20 116.82(17) . .
C17 C16 C4 121.04(17) . .
C20 C16 C4 122.01(17) . .
C18 C17 C16 119.75(17) . .
N1 C18 C17 123.30(18) . .
N1 C19 C20 123.36(18) . .
C19 C20 C16 119.92(18) . .
C25 C21 C22 116.67(17) . .
C25 C21 C13 122.78(17) . .
C22 C21 C13 120.45(17) . .
C23 C22 C21 120.00(18) . .
N2 C23 C22 123.21(18) . .
N2 C24 C25 123.30(18) . .
C24 C25 C21 119.87(18) . .
O2 C26 C27 129.03(19) . .
O2 C26 C29 113.1(2) . .
C27 C26 C29 117.8(2) . .
C26 C27 C28 122.62(19) . .
O1 C28 C27 129.14(19) . .
O1 C28 C30 112.65(18) . .
C27 C28 C30 118.21(18) . .
F9 C29 F7 107.8(2) . .
F9 C29 F8 107.3(2) . .
F7 C29 F8 105.6(2) . .
F9 C29 C26 110.56(19) . .
F7 C29 C26 111.81(18) . .
F8 C29 C26 113.4(2) . .
F12 C30 F10 107.29(17) . .
F12 C30 F11 106.3(2) . .
F10 C30 F11 107.96(18) . .
F12 C30 C28 110.40(16) . .
F10 C30 C28 113.6(2) . .
F11 C30 C28 110.94(17) . .
O3 C31 C32 128.89(18) . .
O3 C31 C34 113.29(17) . .
C32 C31 C34 117.75(17) . .
C31 C32 C33 122.66(18) . .
O4 C33 C32 129.50(18) . .
O4 C33 C35 113.28(17) . .
C32 C33 C35 117.17(17) . .
F18 C34 F17 107.51(19) . .
F18 C34 F16 107.95(18) . .
F17 C34 F16 106.31(17) . .
F18 C34 C31 109.52(18) . .
F17 C34 C31 111.82(16) . .
F16 C34 C31 113.47(18) . .
F14 C35 F13 106.81(17) . .
F14 C35 F15 107.38(18) . .
F13 C35 F15 105.82(18) . .
F14 C35 C33 112.37(17) . .
F13 C35 C33 109.91(17) . .
F15 C35 C33 114.09(17) . .
C19 N1 C18 116.81(16) . .
C19 N1 Zn1 120.74(13) . .
C18 N1 Zn1 122.45(12) . .
C23 N2 C24 116.90(16) . .
C23 N2 Zn1 119.69(12) . 4_466
C24 N2 Zn1 122.56(13) . 4_466
C28 O1 Zn1 122.35(13) . .
C26 O2 Zn1 122.34(13) . .
C31 O3 Zn1 123.04(12) . .
C33 O4 Zn1 122.25(12) . .
C1 S1 C4 92.77(9) . .
C10 S2 C13 92.94(9) . .
O2 Zn1 O3 87.71(5) . .
O2 Zn1 O1 88.11(5) . .
O3 Zn1 O1 172.89(5) . .
O2 Zn1 N2 92.70(6) . 4_665
O3 Zn1 N2 97.60(5) . 4_665
O1 Zn1 N2 88.34(5) . 4_665
O2 Zn1 O4 174.18(5) . .
O3 Zn1 O4 87.82(5) . .
O1 Zn1 O4 95.95(5) . .
N2 Zn1 O4 91.58(6) 4_665 .
O2 Zn1 N1 88.66(5) . .
O3 Zn1 N1 89.10(5) . .
O1 Zn1 N1 85.05(5) . .
N2 Zn1 N1 173.21(6) 4_665 .
O4 Zn1 N1 87.55(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.375(3) .
C1 C14 1.498(3) .
C1 S1 1.7208(19) .
C2 C3 1.424(2) .
C2 C5 1.468(3) .
C3 C4 1.364(3) .
C4 C16 1.468(2) .
C4 S1 1.7315(18) .
C5 C9 1.349(2) .
C5 C6 1.507(3) .
C6 F1 1.348(2) .
C6 F2 1.361(2) .
C6 C7 1.537(3) .
C7 F4 1.342(2) .
C7 F3 1.353(2) .
C7 C8 1.540(3) .
C8 F5 1.351(2) .
C8 F6 1.365(2) .
C8 C9 1.500(3) .
C9 C11 1.478(3) .
C10 C11 1.374(3) .
C10 C15 1.498(3) .
C10 S2 1.7244(19) .
C11 C12 1.429(2) .
C12 C13 1.364(3) .
C13 C21 1.469(2) .
C13 S2 1.7317(19) .
C16 C17 1.391(3) .
C16 C20 1.398(3) .
C17 C18 1.378(3) .
C18 N1 1.347(2) .
C19 N1 1.343(2) .
C19 C20 1.372(3) .
C21 C25 1.386(3) .
C21 C22 1.396(3) .
C22 C23 1.376(3) .
C23 N2 1.341(2) .
C24 N2 1.342(2) .
C24 C25 1.382(3) .
C26 O2 1.250(2) .
C26 C27 1.394(3) .
C26 C29 1.534(3) .
C27 C28 1.396(3) .
C28 O1 1.252(2) .
C28 C30 1.536(3) .
C29 F9 1.307(3) .
C29 F7 1.311(3) .
C29 F8 1.335(3) .
C30 F12 1.329(3) .
C30 F10 1.331(3) .
C30 F11 1.335(3) .
C31 O3 1.249(2) .
C31 C32 1.392(3) .
C31 C34 1.540(3) .
C32 C33 1.392(3) .
C33 O4 1.257(2) .
C33 C35 1.531(3) .
C34 F18 1.320(3) .
C34 F17 1.324(2) .
C34 F16 1.334(2) .
C35 F14 1.322(2) .
C35 F13 1.337(2) .
C35 F15 1.339(2) .
N1 Zn1 2.1745(16) .
N2 Zn1 2.0993(15) 4_466
O1 Zn1 2.0924(13) .
O2 Zn1 2.0817(13) .
O3 Zn1 2.0837(13) .
O4 Zn1 2.1004(13) .
Zn1 N2 2.0993(15) 4_665
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_4
C14 C1 C2 C3 179.34(19) .
S1 C1 C2 C3 -1.0(2) .
C14 C1 C2 C5 0.6(3) .
S1 C1 C2 C5 -179.80(14) .
C1 C2 C3 C4 1.3(2) .
C5 C2 C3 C4 -179.93(17) .
C2 C3 C4 C16 174.95(17) .
C2 C3 C4 S1 -1.0(2) .
C1 C2 C5 C9 -53.8(3) .
C3 C2 C5 C9 127.6(2) .
C1 C2 C5 C6 124.9(2) .
C3 C2 C5 C6 -53.7(3) .
C9 C5 C6 F1 138.79(17) .
C2 C5 C6 F1 -40.1(2) .
C9 C5 C6 F2 -101.01(19) .
C2 C5 C6 F2 80.1(2) .
C9 C5 C6 C7 17.2(2) .
C2 C5 C6 C7 -161.71(17) .
F1 C6 C7 F4 88.5(2) .
F2 C6 C7 F4 -29.6(2) .
C5 C6 C7 F4 -148.99(17) .
F1 C6 C7 F3 -31.8(2) .
F2 C6 C7 F3 -149.84(15) .
C5 C6 C7 F3 90.80(18) .
F1 C6 C7 C8 -147.84(17) .
F2 C6 C7 C8 94.07(18) .
C5 C6 C7 C8 -25.3(2) .
F4 C7 C8 F5 -88.0(2) .
F3 C7 C8 F5 32.3(2) .
C6 C7 C8 F5 148.37(16) .
F4 C7 C8 F6 29.3(2) .
F3 C7 C8 F6 149.71(16) .
C6 C7 C8 F6 -94.27(18) .
F4 C7 C8 C9 148.39(17) .
F3 C7 C8 C9 -91.25(18) .
C6 C7 C8 C9 24.8(2) .
C2 C5 C9 C11 -3.7(3) .
C6 C5 C9 C11 177.46(18) .
C2 C5 C9 C8 177.67(18) .
C6 C5 C9 C8 -1.1(2) .
F5 C8 C9 C5 -137.84(18) .
F6 C8 C9 C5 102.23(19) .
C7 C8 C9 C5 -15.4(2) .
F5 C8 C9 C11 43.5(3) .
F6 C8 C9 C11 -76.5(2) .
C7 C8 C9 C11 165.90(17) .
C15 C10 C11 C12 176.57(19) .
S2 C10 C11 C12 -1.8(2) .
C15 C10 C11 C9 -8.1(3) .
S2 C10 C11 C9 173.58(14) .
C5 C9 C11 C10 -49.6(3) .
C8 C9 C11 C10 128.9(2) .
C5 C9 C11 C12 125.3(2) .
C8 C9 C11 C12 -56.3(3) .
C10 C11 C12 C13 2.0(2) .
C9 C11 C12 C13 -173.36(17) .
C11 C12 C13 C21 174.14(17) .
C11 C12 C13 S2 -1.3(2) .
C3 C4 C16 C17 -26.4(3) .
S1 C4 C16 C17 149.19(15) .
C3 C4 C16 C20 157.7(2) .
S1 C4 C16 C20 -26.7(2) .
C20 C16 C17 C18 1.2(3) .
C4 C16 C17 C18 -174.89(17) .
C16 C17 C18 N1 0.3(3) .
N1 C19 C20 C16 -0.1(3) .
C17 C16 C20 C19 -1.3(3) .
C4 C16 C20 C19 174.73(17) .
C12 C13 C21 C25 -159.52(19) .
S2 C13 C21 C25 15.4(3) .
C12 C13 C21 C22 16.9(3) .
S2 C13 C21 C22 -168.16(14) .
C25 C21 C22 C23 2.0(3) .
C13 C21 C22 C23 -174.62(17) .
C21 C22 C23 N2 -0.3(3) .
N2 C24 C25 C21 0.5(3) .
C22 C21 C25 C24 -2.1(3) .
C13 C21 C25 C24 174.46(18) .
O2 C26 C27 C28 3.5(3) .
C29 C26 C27 C28 -173.82(18) .
C26 C27 C28 O1 -6.3(3) .
C26 C27 C28 C30 173.98(18) .
O2 C26 C29 F9 -73.0(3) .
C27 C26 C29 F9 104.8(3) .
O2 C26 C29 F7 47.1(3) .
C27 C26 C29 F7 -135.1(2) .
O2 C26 C29 F8 166.46(18) .
C27 C26 C29 F8 -15.8(3) .
O1 C28 C30 F12 -74.7(2) .
C27 C28 C30 F12 105.0(2) .
O1 C28 C30 F10 164.69(17) .
C27 C28 C30 F10 -15.6(3) .
O1 C28 C30 F11 42.8(2) .
C27 C28 C30 F11 -137.41(19) .
O3 C31 C32 C33 3.2(4) .
C34 C31 C32 C33 -173.65(19) .
C31 C32 C33 O4 -0.9(3) .
C31 C32 C33 C35 176.43(19) .
O3 C31 C34 F18 -70.0(2) .
C32 C31 C34 F18 107.3(2) .
O3 C31 C34 F17 49.1(2) .
C32 C31 C34 F17 -133.6(2) .
O3 C31 C34 F16 169.31(18) .
C32 C31 C34 F16 -13.4(3) .
O4 C33 C35 F14 -45.2(2) .
C32 C33 C35 F14 137.05(19) .
O4 C33 C35 F13 73.6(2) .
C32 C33 C35 F13 -104.1(2) .
O4 C33 C35 F15 -167.69(18) .
C32 C33 C35 F15 14.5(3) .
C20 C19 N1 C18 1.6(3) .
C20 C19 N1 Zn1 -178.91(15) .
C17 C18 N1 C19 -1.8(3) .
C17 C18 N1 Zn1 178.80(14) .
C22 C23 N2 C24 -1.3(3) .
C22 C23 N2 Zn1 168.41(15) 4_466
C25 C24 N2 C23 1.2(3) .
C25 C24 N2 Zn1 -168.17(15) 4_466
C27 C28 O1 Zn1 -12.5(3) .
C30 C28 O1 Zn1 167.23(12) .
C27 C26 O2 Zn1 17.4(3) .
C29 C26 O2 Zn1 -165.16(13) .
C32 C31 O3 Zn1 -19.9(3) .
C34 C31 O3 Zn1 157.03(13) .
C32 C33 O4 Zn1 15.7(3) .
C35 C33 O4 Zn1 -161.71(12) .
C2 C1 S1 C4 0.42(15) .
C14 C1 S1 C4 -179.92(16) .
C3 C4 S1 C1 0.33(15) .
C16 C4 S1 C1 -176.06(15) .
C11 C10 S2 C13 0.92(15) .
C15 C10 S2 C13 -177.61(16) .
C12 C13 S2 C10 0.21(15) .
C21 C13 S2 C10 -175.56(15) .
C26 O2 Zn1 O3 149.05(14) .
C26 O2 Zn1 O1 -25.20(14) .
C26 O2 Zn1 N2 -113.45(14) 4_665
C26 O2 Zn1 O4 109.2(5) .
C26 O2 Zn1 N1 59.89(14) .
C31 O3 Zn1 O2 -151.98(15) .
C31 O3 Zn1 O1 -97.9(4) .
C31 O3 Zn1 N2 115.60(15) 4_665
C31 O3 Zn1 O4 24.29(15) .
C31 O3 Zn1 N1 -63.29(15) .
C28 O1 Zn1 O2 22.95(14) .
C28 O1 Zn1 O3 -31.1(5) .
C28 O1 Zn1 N2 115.71(14) 4_665
C28 O1 Zn1 O4 -152.87(14) .
C28 O1 Zn1 N1 -65.87(14) .
C33 O4 Zn1 O2 17.6(6) .
C33 O4 Zn1 O3 -22.22(14) .
C33 O4 Zn1 O1 151.73(14) .
C33 O4 Zn1 N2 -119.77(14) 4_665
C33 O4 Zn1 N1 66.97(14) .
C19 N1 Zn1 O2 -140.09(15) .
C18 N1 Zn1 O2 39.33(15) .
C19 N1 Zn1 O3 132.17(15) .
C18 N1 Zn1 O3 -48.40(14) .
C19 N1 Zn1 O1 -51.87(15) .
C18 N1 Zn1 O1 127.55(15) .
C19 N1 Zn1 N2 -38.5(6) 4_665
C18 N1 Zn1 N2 141.0(5) 4_665
C19 N1 Zn1 O4 44.32(14) .
C18 N1 Zn1 O4 -136.25(15) .
