Supplementary Material (ESI) for Chemical Communications
This journal is © The Royal Society of Chemistry 2001

data_1a

_database_code_CSD	154005


_journal_coden_Cambridge      182

_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
1,2-bis(5-(4-pyridyl)-2-methyl-3-thienyl)hexafluorocyclopentene
;
_publ_requested_journal
'Chemical Communications'
_publ_section_title
;Single-crystalline photochromism of one-dimensional coordination polymer
composed of 1,2-bis(2-methyl-5-pyridyl-3-thienyl)perfluorocyclopentene
and bis(hexafluoroacetylacetonato)zinc(II)
;
_publ_section_abstract
' '
_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_contact_author_phone            ' 81(92)6424132 '
_publ_contact_author_fax              ' 81(92)6423568 '
_publ_contact_author_email            ' kmatsuda@cstf.kyushu-u.ac.jp'

loop_
_publ_author_name
_publ_author_address
'Kenji Matsuda'
;Department of Chemistry and Biochemistry,
Graduate School of Engineering,
Kyushu University, 6-10-1 Hakozaki,
Higashi-ku, Fukuoka 812-8581, Japan
;
'Kohsuke Takayama'
;Department of Chemistry and Biochemistry,
Graduate School of Engineering,
Kyushu University, 6-10-1 Hakozaki,
Higashi-ku, Fukuoka 812-8581, Japan
;
'Masahiro Irie'
;Department of Chemistry and Biochemistry,
Graduate School of Engineering,
Kyushu University, 6-10-1 Hakozaki,
Higashi-ku, Fukuoka 812-8581, Japan
;

_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
'C25 H16 F6 N2 S2'
_chemical_formula_weight          522.53

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'
'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'

_symmetry_cell_setting            Triclinic
_symmetry_space_group_name_H-M    P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                    11.6091(18)
_cell_length_b                    12.899(2)
_cell_length_c                    15.818(3)
_cell_angle_alpha                 76.850(2)
_cell_angle_beta                  85.771(2)
_cell_angle_gamma                 77.020(2)
_cell_volume                      2247.0(6)
_cell_formula_units_Z             4
_cell_measurement_temperature     113(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?

_exptl_crystal_description        rhombus
_exptl_crystal_colour             pale yellow
_exptl_crystal_size_max           0.7
_exptl_crystal_size_mid           0.5
_exptl_crystal_size_min           0.2
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.544
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              2128
_exptl_absorpt_coefficient_mu     0.304
_exptl_absorpt_correction_type    none
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       113(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'CCD area detector'
_diffrn_measurement_method        'phi and omega scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             13003
_diffrn_reflns_av_R_equivalents   0.0651
_diffrn_reflns_av_sigmaI/netI     0.0702
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        -16
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        -14
_diffrn_reflns_limit_l_max        20
_diffrn_reflns_theta_min          1.32
_diffrn_reflns_theta_max          27.54
_reflns_number_total              8955
_reflns_number_gt                 6778
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection        'Bruker SMART'
_computing_cell_refinement        'Bruker SMART'
_computing_data_reduction         'Bruker SHELXTL'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'Bruker SHELXTL'
_computing_publication_material   'Bruker SHELXTL'

_refine_special_details
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1015P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          8955
_refine_ls_number_parameters      635
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0729
_refine_ls_R_factor_gt            0.0554
_refine_ls_wR_factor_ref          0.1535
_refine_ls_wR_factor_gt           0.1421
_refine_ls_goodness_of_fit_ref    0.984
_refine_ls_restrained_S_all       0.984
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000

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
S2 S 0.37077(6) 0.42160(5) 0.10544(4) 0.02374(16) Uani 1 1 d . . .
S1 S 0.09927(6) 0.41004(5) 0.41925(4) 0.02841(17) Uani 1 1 d . . .
F1 F -0.06500(14) 0.81321(13) 0.25544(12) 0.0372(4) Uani 1 1 d . . .
F5 F 0.20482(17) 0.82771(13) 0.05479(10) 0.0402(4) Uani 1 1 d . . .
F6 F 0.30917(14) 0.83020(13) 0.16089(12) 0.0373(4) Uani 1 1 d . . .
F2 F 0.07904(18) 0.81586(14) 0.33311(11) 0.0451(5) Uani 1 1 d . . .
C21 C 0.5981(2) 0.4564(2) 0.12057(16) 0.0228(5) Uani 1 1 d . . .
F3 F 0.01759(17) 0.91936(18) 0.11976(13) 0.0630(7) Uani 1 1 d . . .
C6 C 0.0538(2) 0.7968(2) 0.25588(17) 0.0255(5) Uani 1 1 d . . .
F4 F 0.1290(2) 0.95962(16) 0.20550(16) 0.0644(7) Uani 1 1 d . . .
N2 N 0.8464(2) 0.38598(19) 0.10784(16) 0.0314(5) Uani 1 1 d . . .
C11 C 0.2826(2) 0.59933(19) 0.15400(16) 0.0211(5) Uani 1 1 d . . .
C13 C 0.4686(2) 0.4952(2) 0.12708(16) 0.0223(5) Uani 1 1 d . . .
C5 C 0.1171(2) 0.6846(2) 0.24636(17) 0.0224(5) Uani 1 1 d . . .
C15 C 0.1264(2) 0.4980(2) 0.12289(19) 0.0290(6) Uani 1 1 d . . .
H15A H 0.1055 0.4482 0.1755 0.043 Uiso 1 1 calc R . .
H15B H 0.1240 0.4666 0.0723 0.043 Uiso 1 1 calc R . .
H15C H 0.0699 0.5682 0.1158 0.043 Uiso 1 1 calc R . .
C3 C -0.0302(2) 0.5733(2) 0.32308(17) 0.0244(5) Uani 1 1 d . . .
H3 H -0.0967 0.6236 0.2956 0.029 Uiso 1 1 calc R . .
C10 C 0.2483(2) 0.51479(19) 0.13058(16) 0.0228(5) Uani 1 1 d . . .
C4 C -0.0393(2) 0.4800(2) 0.38235(17) 0.0262(6) Uani 1 1 d . . .
C1 C 0.1687(2) 0.5050(2) 0.35418(17) 0.0255(6) Uani 1 1 d . . .
C9 C 0.2011(2) 0.6897(2) 0.18344(16) 0.0218(5) Uani 1 1 d . . .
C12 C 0.4081(2) 0.5886(2) 0.15051(16) 0.0232(5) Uani 1 1 d . . .
H12 H 0.4457 0.6414 0.1632 0.028 Uiso 1 1 calc R . .
C2 C 0.0872(2) 0.5884(2) 0.30620(16) 0.0223(5) Uani 1 1 d . . .
C14 C 0.3000(3) 0.4901(2) 0.35833(19) 0.0325(6) Uani 1 1 d . . .
H14A H 0.3387 0.4497 0.3148 0.049 Uiso 1 1 calc R . .
H14B H 0.3263 0.4493 0.4163 0.049 Uiso 1 1 calc R . .
H14C H 0.3210 0.5616 0.3466 0.049 Uiso 1 1 calc R . .
C16 C -0.1464(3) 0.4401(2) 0.41605(18) 0.0311(6) Uani 1 1 d . . .
C25 C 0.6499(2) 0.3665(2) 0.08585(17) 0.0270(6) Uani 1 1 d . . .
H25 H 0.6020 0.3267 0.0656 0.032 Uiso 1 1 calc R . .
C23 C 0.7958(3) 0.4717(2) 0.1420(2) 0.0346(7) Uani 1 1 d . . .
H23 H 0.8463 0.5093 0.1619 0.042 Uiso 1 1 calc R . .
C8 C 0.2074(2) 0.8058(2) 0.14281(16) 0.0235(5) Uani 1 1 d . . .
C22 C 0.6746(2) 0.5091(2) 0.1503(2) 0.0317(6) Uani 1 1 d . . .
H22 H 0.6441 0.5699 0.1759 0.038 Uiso 1 1 calc R . .
C24 C 0.7716(3) 0.3356(2) 0.08110(18) 0.0297(6) Uani 1 1 d . . .
H24 H 0.8047 0.2740 0.0571 0.036 Uiso 1 1 calc R . .
N1 N -0.3544(3) 0.3691(3) 0.4825(2) 0.0536(8) Uani 1 1 d . . .
C17 C -0.2582(3) 0.5012(3) 0.3897(2) 0.0391(7) Uani 1 1 d . . .
H17 H -0.2662 0.5683 0.3482 0.047 Uiso 1 1 calc R . .
C7 C 0.1007(3) 0.8767(2) 0.1810(2) 0.0322(6) Uani 1 1 d . . .
C20 C -0.1426(3) 0.3424(3) 0.4757(2) 0.0397(7) Uani 1 1 d . . .
H20 H -0.0688 0.2970 0.4951 0.048 Uiso 1 1 calc R . .
C18 C -0.3572(3) 0.4624(3) 0.4251(3) 0.0510(9) Uani 1 1 d . . .
H18 H -0.4325 0.5057 0.4070 0.061 Uiso 1 1 calc R . .
C19 C -0.2482(4) 0.3112(3) 0.5070(2) 0.0486(9) Uani 1 1 d . . .
H19 H -0.2435 0.2443 0.5483 0.058 Uiso 1 1 calc R . .
S4 S 0.75434(6) 0.23678(5) 0.30981(5) 0.02658(16) Uani 1 1 d . . .
S3 S 0.54990(6) 0.11850(5) 0.04127(4) 0.02329(16) Uani 1 1 d . . .
F7 F 0.38720(14) -0.13021(14) 0.31578(10) 0.0330(4) Uani 1 1 d . . .
F8 F 0.55411(16) -0.22431(13) 0.27658(11) 0.0383(4) Uani 1 1 d . . .
F10 F 0.57701(16) -0.29357(13) 0.44202(12) 0.0397(4) Uani 1 1 d . . .
F9 F 0.45240(14) -0.15076(14) 0.46948(10) 0.0344(4) Uani 1 1 d . . .
F12 F 0.74970(16) -0.19744(16) 0.41656(16) 0.0628(7) Uani 1 1 d . . .
F11 F 0.6402(2) -0.09689(19) 0.49821(12) 0.0641(7) Uani 1 1 d . . .
C26 C 0.6124(2) 0.04857(19) 0.13883(16) 0.0215(5) Uani 1 1 d . . .
C35 C 0.6463(2) 0.1630(2) 0.31683(17) 0.0238(5) Uani 1 1 d . . .
C46 C 0.9895(2) 0.1267(2) 0.34016(17) 0.0244(5) Uani 1 1 d . . .
C41 C 0.3072(2) 0.1655(2) 0.02436(17) 0.0233(5) Uani 1 1 d . . .
C27 C 0.5268(2) 0.0208(2) 0.19967(16) 0.0215(5) Uani 1 1 d . . .
N4 N 1.2326(2) 0.1288(2) 0.33976(16) 0.0325(5) Uani 1 1 d . . .
C38 C 0.8652(2) 0.1213(2) 0.33798(17) 0.0240(5) Uani 1 1 d . . .
C36 C 0.6946(2) 0.0530(2) 0.33909(16) 0.0233(5) Uani 1 1 d . . .
C30 C 0.5541(2) -0.0443(2) 0.28783(16) 0.0222(5) Uani 1 1 d . . .
C28 C 0.4100(2) 0.0579(2) 0.16590(17) 0.0231(5) Uani 1 1 d . . .
H28 H 0.3409 0.0453 0.1991 0.028 Uiso 1 1 calc R . .
N3 N 0.1153(2) 0.2711(2) -0.08617(17) 0.0384(6) Uani 1 1 d . . .
C39 C 0.7443(2) 0.0240(2) 0.14542(18) 0.0268(6) Uani 1 1 d . . .
H39A H 0.7680 0.0821 0.1660 0.040 Uiso 1 1 calc R . .
H39B H 0.7809 0.0196 0.0882 0.040 Uiso 1 1 calc R . .
H39C H 0.7702 -0.0456 0.1864 0.040 Uiso 1 1 calc R . .
C34 C 0.6283(2) -0.0327(2) 0.34521(17) 0.0238(5) Uani 1 1 d . . .
C32 C 0.5432(2) -0.1849(2) 0.41709(18) 0.0268(6) Uani 1 1 d . . .
C44 C 0.2248(3) 0.2425(2) -0.11646(19) 0.0315(6) Uani 1 1 d . . .
H44 H 0.2371 0.2576 -0.1777 0.038 Uiso 1 1 calc R . .
C45 C 0.3224(2) 0.1923(2) -0.06573(17) 0.0267(6) Uani 1 1 d . . .
H45 H 0.3988 0.1763 -0.0919 0.032 Uiso 1 1 calc R . .
C37 C 0.8189(2) 0.0300(2) 0.35332(16) 0.0237(5) Uani 1 1 d . . .
H37 H 0.8648 -0.0416 0.3716 0.028 Uiso 1 1 calc R . .
C47 C 1.0690(2) 0.0434(2) 0.39220(17) 0.0269(6) Uani 1 1 d . . .
H47 H 1.0423 -0.0162 0.4291 0.032 Uiso 1 1 calc R . .
C40 C 0.5196(2) 0.2203(2) 0.3020(2) 0.0329(6) Uani 1 1 d . . .
H40A H 0.5037 0.2365 0.2399 0.049 Uiso 1 1 calc R . .
H40B H 0.5043 0.2884 0.3226 0.049 Uiso 1 1 calc R . .
H40C H 0.4679 0.1734 0.3340 0.049 Uiso 1 1 calc R . .
C48 C 1.1879(2) 0.0483(2) 0.38957(19) 0.0317(6) Uani 1 1 d . . .
H48 H 1.2404 -0.0093 0.4255 0.038 Uiso 1 1 calc R . .
C49 C 1.1559(3) 0.2092(2) 0.29124(19) 0.0325(6) Uani 1 1 d . . .
H49 H 1.1855 0.2683 0.2562 0.039 Uiso 1 1 calc R . .
C42 C 0.1930(3) 0.1932(3) 0.0569(2) 0.0381(7) Uani 1 1 d . . .
H42 H 0.1770 0.1764 0.1177 0.046 Uiso 1 1 calc R . .
C33 C 0.6441(3) -0.1272(2) 0.42153(19) 0.0342(7) Uani 1 1 d . . .
C43 C 0.1020(3) 0.2460(3) -0.0002(2) 0.0461(8) Uani 1 1 d . . .
H43 H 0.0248 0.2656 0.0238 0.055 Uiso 1 1 calc R . .
C50 C 1.0355(2) 0.2123(2) 0.28855(18) 0.0298(6) Uani 1 1 d . . .
H50 H 0.9853 0.2716 0.2523 0.036 Uiso 1 1 calc R . .
C29 C 0.4078(2) 0.1131(2) 0.08151(17) 0.0232(5) Uani 1 1 d . . .
C31 C 0.5057(2) -0.1459(2) 0.32187(18) 0.0263(6) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S2 0.0202(3) 0.0222(3) 0.0267(3) -0.0032(2) -0.0022(3) -0.0018(2)
S1 0.0324(4) 0.0248(3) 0.0232(3) 0.0010(3) -0.0008(3) -0.0025(3)
F1 0.0192(8) 0.0301(8) 0.0513(11) 0.0027(7) 0.0047(7) 0.0044(7)
F5 0.0610(12) 0.0317(8) 0.0246(9) 0.0006(7) -0.0014(8) -0.0098(8)
F6 0.0249(9) 0.0323(8) 0.0568(11) -0.0108(8) -0.0014(8) -0.0092(7)
F2 0.0650(13) 0.0336(9) 0.0330(10) -0.0101(8) -0.0083(9) 0.0021(9)
C21 0.0220(13) 0.0234(11) 0.0191(12) 0.0008(10) 0.0009(10) -0.0027(10)
F3 0.0291(10) 0.0711(14) 0.0539(13) 0.0328(10) 0.0039(9) 0.0130(10)
C6 0.0179(13) 0.0276(12) 0.0265(14) -0.0039(10) 0.0001(11) 0.0023(10)
F4 0.0731(16) 0.0408(11) 0.0895(17) -0.0355(11) 0.0441(13) -0.0262(10)
N2 0.0208(12) 0.0326(12) 0.0358(13) -0.0027(10) 0.0039(10) -0.0013(10)
C11 0.0181(12) 0.0221(11) 0.0195(12) -0.0003(9) -0.0011(10) -0.0007(10)
C13 0.0198(13) 0.0233(12) 0.0215(13) -0.0004(10) -0.0030(10) -0.0038(10)
C5 0.0170(12) 0.0228(12) 0.0245(13) -0.0015(10) -0.0049(10) -0.0007(10)
C15 0.0202(14) 0.0285(13) 0.0354(16) -0.0030(11) -0.0038(11) -0.0024(11)
C3 0.0202(13) 0.0281(12) 0.0220(13) -0.0028(10) 0.0012(10) -0.0027(10)
C10 0.0215(13) 0.0217(11) 0.0204(12) 0.0013(9) -0.0009(10) -0.0008(10)
C4 0.0262(14) 0.0291(13) 0.0222(13) -0.0057(10) 0.0014(11) -0.0042(11)
C1 0.0272(14) 0.0259(12) 0.0204(13) -0.0035(10) -0.0009(11) -0.0011(11)
C9 0.0176(13) 0.0243(12) 0.0216(13) -0.0017(10) -0.0022(10) -0.0030(10)
C12 0.0189(13) 0.0253(12) 0.0235(13) -0.0029(10) 0.0005(10) -0.0037(10)
C2 0.0189(13) 0.0233(12) 0.0212(13) -0.0025(10) 0.0002(10) 0.0002(10)
C14 0.0260(15) 0.0358(14) 0.0284(15) 0.0003(12) -0.0052(12) 0.0020(12)
C16 0.0368(17) 0.0338(14) 0.0269(14) -0.0114(12) 0.0088(12) -0.0148(13)
C25 0.0250(14) 0.0278(13) 0.0271(14) -0.0063(11) -0.0002(11) -0.0032(11)
C23 0.0223(14) 0.0322(14) 0.0486(19) -0.0080(13) -0.0028(13) -0.0043(12)
C8 0.0218(13) 0.0279(13) 0.0198(13) -0.0021(10) -0.0012(10) -0.0059(10)
C22 0.0228(14) 0.0267(13) 0.0448(17) -0.0106(12) -0.0003(13) -0.0014(11)
C24 0.0286(15) 0.0297(13) 0.0263(14) -0.0068(11) 0.0052(12) 0.0018(11)
N1 0.054(2) 0.0552(18) 0.063(2) -0.0261(16) 0.0295(16) -0.0317(16)
C17 0.0287(16) 0.0372(15) 0.052(2) -0.0135(14) 0.0130(14) -0.0096(13)
C7 0.0279(15) 0.0235(13) 0.0387(16) -0.0003(12) 0.0027(13) -0.0003(11)
C20 0.052(2) 0.0426(16) 0.0290(15) -0.0034(13) 0.0038(14) -0.0248(15)
C18 0.0347(19) 0.0502(19) 0.074(3) -0.0233(19) 0.0192(17) -0.0179(16)
C19 0.064(3) 0.0524(19) 0.0381(18) -0.0090(15) 0.0149(17) -0.0356(19)
S4 0.0217(3) 0.0242(3) 0.0322(4) -0.0035(3) -0.0022(3) -0.0036(3)
S3 0.0183(3) 0.0275(3) 0.0205(3) 0.0008(2) -0.0009(2) -0.0035(2)
F7 0.0222(8) 0.0426(9) 0.0324(9) 0.0031(7) -0.0025(7) -0.0137(7)
F8 0.0467(11) 0.0321(8) 0.0370(10) -0.0090(7) 0.0076(8) -0.0115(8)
F10 0.0374(10) 0.0255(8) 0.0470(11) 0.0104(7) -0.0038(8) -0.0052(7)
F9 0.0313(9) 0.0413(9) 0.0269(9) -0.0019(7) 0.0029(7) -0.0066(7)
F12 0.0236(10) 0.0447(11) 0.0961(17) 0.0354(11) -0.0160(10) -0.0043(8)
F11 0.0971(17) 0.0841(15) 0.0233(9) 0.0123(10) -0.0189(10) -0.0635(14)
C26 0.0170(12) 0.0220(11) 0.0219(13) 0.0005(10) -0.0027(10) -0.0012(10)
C35 0.0198(13) 0.0276(12) 0.0236(13) -0.0038(10) -0.0018(10) -0.0059(10)
C46 0.0196(13) 0.0295(13) 0.0241(13) -0.0090(11) -0.0009(10) -0.0018(10)
C41 0.0177(13) 0.0233(12) 0.0279(14) -0.0051(10) -0.0070(11) -0.0007(10)
C27 0.0178(12) 0.0232(11) 0.0218(13) -0.0018(10) -0.0036(10) -0.0031(10)
N4 0.0216(12) 0.0460(14) 0.0307(13) -0.0096(11) 0.0006(10) -0.0079(11)
C38 0.0190(13) 0.0280(12) 0.0234(13) -0.0055(10) -0.0024(10) -0.0012(10)
C36 0.0198(13) 0.0276(12) 0.0201(13) -0.0004(10) -0.0027(10) -0.0043(10)
C30 0.0162(12) 0.0242(12) 0.0223(13) -0.0004(10) 0.0019(10) -0.0019(10)
C28 0.0159(12) 0.0268(12) 0.0262(13) -0.0047(10) 0.0016(10) -0.0051(10)
N3 0.0272(14) 0.0407(14) 0.0410(15) -0.0062(12) -0.0098(11) 0.0059(11)
C39 0.0154(13) 0.0331(13) 0.0257(14) 0.0024(11) 0.0001(10) -0.0013(11)
C34 0.0186(13) 0.0230(12) 0.0254(13) 0.0009(10) -0.0018(11) -0.0011(10)
C32 0.0230(14) 0.0236(12) 0.0287(14) 0.0039(10) -0.0013(11) -0.0041(11)
C44 0.0306(16) 0.0318(14) 0.0291(15) -0.0004(11) -0.0117(12) -0.0031(12)
C45 0.0213(14) 0.0297(13) 0.0266(14) -0.0036(11) -0.0040(11) -0.0016(11)
C37 0.0204(13) 0.0251(12) 0.0233(13) -0.0034(10) -0.0047(10) -0.0009(10)
C47 0.0203(13) 0.0332(13) 0.0260(14) -0.0049(11) -0.0003(11) -0.0049(11)
C40 0.0219(14) 0.0277(13) 0.0439(17) -0.0015(12) -0.0032(12) -0.0003(11)
C48 0.0196(14) 0.0418(15) 0.0323(15) -0.0092(13) -0.0021(12) -0.0020(12)
C49 0.0295(16) 0.0407(15) 0.0296(15) -0.0067(12) 0.0006(12) -0.0136(13)
C42 0.0245(15) 0.0562(19) 0.0290(15) -0.0092(14) -0.0012(12) 0.0011(14)
C33 0.0297(16) 0.0369(15) 0.0322(16) 0.0082(12) -0.0117(13) -0.0119(13)
C43 0.0199(15) 0.063(2) 0.048(2) -0.0121(17) -0.0029(14) 0.0067(15)
C50 0.0255(14) 0.0344(14) 0.0284(14) -0.0032(11) -0.0026(11) -0.0072(12)
C29 0.0181(13) 0.0261(12) 0.0243(13) -0.0062(10) -0.0012(10) -0.0016(10)
C31 0.0217(13) 0.0269(12) 0.0283(14) -0.0020(11) -0.0005(11) -0.0051(11)

_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
S2 C10 1.729(3) . ?
S2 C13 1.731(3) . ?
S1 C1 1.720(3) . ?
S1 C4 1.729(3) . ?
F1 C6 1.348(3) . ?
F5 C8 1.357(3) . ?
F6 C8 1.354(3) . ?
F2 C6 1.364(3) . ?
C21 C25 1.391(4) . ?
C21 C22 1.397(4) . ?
C21 C13 1.478(4) . ?
F3 C7 1.352(4) . ?
C6 C5 1.504(3) . ?
C6 C7 1.537(4) . ?
F4 C7 1.330(3) . ?
N2 C24 1.337(4) . ?
N2 C23 1.339(4) . ?
C11 C10 1.373(4) . ?
C11 C12 1.430(3) . ?
C11 C9 1.469(3) . ?
C13 C12 1.367(3) . ?
C5 C9 1.343(4) . ?
C5 C2 1.471(3) . ?
C15 C10 1.497(4) . ?
C3 C4 1.367(4) . ?
C3 C2 1.418(4) . ?
C4 C16 1.469(4) . ?
C1 C2 1.381(4) . ?
C1 C14 1.497(4) . ?
C9 C8 1.505(3) . ?
C16 C20 1.386(4) . ?
C16 C17 1.396(4) . ?
C25 C24 1.381(4) . ?
C23 C22 1.388(4) . ?
C8 C7 1.539(4) . ?
N1 C19 1.324(5) . ?
N1 C18 1.328(5) . ?
C17 C18 1.387(4) . ?
C20 C19 1.397(5) . ?
S4 C35 1.721(3) . ?
S4 C38 1.730(3) . ?
S3 C26 1.720(3) . ?
S3 C29 1.734(3) . ?
F7 C31 1.352(3) . ?
F8 C31 1.366(3) . ?
F10 C32 1.341(3) . ?
F9 C32 1.349(3) . ?
F12 C33 1.360(4) . ?
F11 C33 1.351(4) . ?
C26 C27 1.380(4) . ?
C26 C39 1.499(3) . ?
C35 C36 1.376(4) . ?
C35 C40 1.500(4) . ?
C46 C47 1.396(4) . ?
C46 C50 1.400(4) . ?
C46 C38 1.463(4) . ?
C41 C42 1.386(4) . ?
C41 C45 1.396(4) . ?
C41 C29 1.470(4) . ?
C27 C28 1.432(3) . ?
C27 C30 1.471(3) . ?
N4 C48 1.333(4) . ?
N4 C49 1.335(4) . ?
C38 C37 1.368(4) . ?
C36 C37 1.431(3) . ?
C36 C34 1.465(4) . ?
C30 C34 1.350(4) . ?
C30 C31 1.514(3) . ?
C28 C29 1.361(4) . ?
N3 C44 1.327(4) . ?
N3 C43 1.330(4) . ?
C34 C33 1.496(4) . ?
C32 C33 1.535(4) . ?
C32 C31 1.538(4) . ?
C44 C45 1.384(4) . ?
C47 C48 1.393(4) . ?
C49 C50 1.393(4) . ?
C42 C43 1.391(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
C10 S2 C13 93.01(12) . . ?
C1 S1 C4 93.03(13) . . ?
C25 C21 C22 116.9(2) . . ?
C25 C21 C13 122.5(2) . . ?
C22 C21 C13 120.6(2) . . ?
F1 C6 F2 105.4(2) . . ?
F1 C6 C5 114.0(2) . . ?
F2 C6 C5 110.8(2) . . ?
F1 C6 C7 111.4(2) . . ?
F2 C6 C7 109.3(2) . . ?
C5 C6 C7 106.0(2) . . ?
C24 N2 C23 115.5(2) . . ?
C10 C11 C12 113.0(2) . . ?
C10 C11 C9 124.5(2) . . ?
C12 C11 C9 122.5(2) . . ?
C12 C13 C21 127.7(2) . . ?
C12 C13 S2 110.19(19) . . ?
C21 C13 S2 122.09(19) . . ?
C9 C5 C2 129.3(2) . . ?
C9 C5 C6 111.0(2) . . ?
C2 C5 C6 119.6(2) . . ?
C4 C3 C2 114.1(2) . . ?
C11 C10 C15 129.3(2) . . ?
C11 C10 S2 110.3(2) . . ?
C15 C10 S2 120.36(19) . . ?
C3 C4 C16 128.6(3) . . ?
C3 C4 S1 109.9(2) . . ?
C16 C4 S1 121.5(2) . . ?
C2 C1 C14 130.1(2) . . ?
C2 C1 S1 110.5(2) . . ?
C14 C1 S1 119.34(19) . . ?
C5 C9 C11 128.3(2) . . ?
C5 C9 C8 111.5(2) . . ?
C11 C9 C8 120.3(2) . . ?
C13 C12 C11 113.5(2) . . ?
C1 C2 C3 112.4(2) . . ?
C1 C2 C5 124.3(2) . . ?
C3 C2 C5 123.2(2) . . ?
C20 C16 C17 116.8(3) . . ?
C20 C16 C4 122.5(3) . . ?
C17 C16 C4 120.7(3) . . ?
C24 C25 C21 119.2(3) . . ?
N2 C23 C22 124.4(3) . . ?
F6 C8 F5 105.0(2) . . ?
F6 C8 C9 112.3(2) . . ?
F5 C8 C9 112.7(2) . . ?
F6 C8 C7 110.2(2) . . ?
F5 C8 C7 111.2(2) . . ?
C9 C8 C7 105.6(2) . . ?
C23 C22 C21 119.2(3) . . ?
N2 C24 C25 124.8(2) . . ?
C19 N1 C18 116.2(3) . . ?
C18 C17 C16 118.9(3) . . ?
F4 C7 F3 107.2(2) . . ?
F4 C7 C6 113.6(2) . . ?
F3 C7 C6 109.8(2) . . ?
F4 C7 C8 112.5(2) . . ?
F3 C7 C8 109.2(2) . . ?
C6 C7 C8 104.6(2) . . ?
C16 C20 C19 119.4(3) . . ?
N1 C18 C17 124.7(4) . . ?
N1 C19 C20 124.0(3) . . ?
C35 S4 C38 93.24(13) . . ?
C26 S3 C29 92.65(12) . . ?
C27 C26 C39 130.3(2) . . ?
C27 C26 S3 110.83(19) . . ?
C39 C26 S3 118.83(18) . . ?
C36 C35 C40 129.3(2) . . ?
C36 C35 S4 110.42(19) . . ?
C40 C35 S4 120.27(19) . . ?
C47 C46 C50 116.9(2) . . ?
C47 C46 C38 120.8(2) . . ?
C50 C46 C38 122.3(2) . . ?
C42 C41 C45 116.5(2) . . ?
C42 C41 C29 122.0(3) . . ?
C45 C41 C29 121.5(2) . . ?
C26 C27 C28 112.5(2) . . ?
C26 C27 C30 123.2(2) . . ?
C28 C27 C30 124.3(2) . . ?
C48 N4 C49 116.3(2) . . ?
C37 C38 C46 127.6(2) . . ?
C37 C38 S4 110.1(2) . . ?
C46 C38 S4 122.3(2) . . ?
C35 C36 C37 112.7(2) . . ?
C35 C36 C34 124.5(2) . . ?
C37 C36 C34 122.7(2) . . ?
C34 C30 C27 128.9(2) . . ?
C34 C30 C31 110.6(2) . . ?
C27 C30 C31 120.2(2) . . ?
C29 C28 C27 113.3(2) . . ?
C44 N3 C43 115.3(3) . . ?
C30 C34 C36 129.2(2) . . ?
C30 C34 C33 110.9(2) . . ?
C36 C34 C33 119.9(2) . . ?
F10 C32 F9 108.2(2) . . ?
F10 C32 C33 112.3(2) . . ?
F9 C32 C33 109.6(2) . . ?
F10 C32 C31 113.4(2) . . ?
F9 C32 C31 109.6(2) . . ?
C33 C32 C31 103.8(2) . . ?
N3 C44 C45 125.0(3) . . ?
C44 C45 C41 119.1(3) . . ?
C38 C37 C36 113.4(2) . . ?
C48 C47 C46 119.4(3) . . ?
N4 C48 C47 124.1(3) . . ?
N4 C49 C50 124.4(3) . . ?
C41 C42 C43 119.4(3) . . ?
F11 C33 F12 106.9(2) . . ?
F11 C33 C34 113.1(2) . . ?
F12 C33 C34 111.4(2) . . ?
F11 C33 C32 110.7(2) . . ?
F12 C33 C32 109.4(2) . . ?
C34 C33 C32 105.4(2) . . ?
N3 C43 C42 124.6(3) . . ?
C49 C50 C46 119.0(3) . . ?
C28 C29 C41 130.2(2) . . ?
C28 C29 S3 110.73(19) . . ?
C41 C29 S3 119.1(2) . . ?
F7 C31 F8 106.2(2) . . ?
F7 C31 C30 114.2(2) . . ?
F8 C31 C30 110.6(2) . . ?
F7 C31 C32 111.1(2) . . ?
F8 C31 C32 109.9(2) . . ?
C30 C31 C32 105.0(2) . . ?

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
C25 C21 C13 C12 -172.0(3) . . . . ?
C22 C21 C13 C12 8.6(4) . . . . ?
C25 C21 C13 S2 8.7(3) . . . . ?
C22 C21 C13 S2 -170.7(2) . . . . ?
C10 S2 C13 C12 -1.4(2) . . . . ?
C10 S2 C13 C21 178.0(2) . . . . ?
F1 C6 C5 C9 129.5(2) . . . . ?
F2 C6 C5 C9 -111.8(3) . . . . ?
C7 C6 C5 C9 6.7(3) . . . . ?
F1 C6 C5 C2 -54.0(3) . . . . ?
F2 C6 C5 C2 64.7(3) . . . . ?
C7 C6 C5 C2 -176.9(2) . . . . ?
C12 C11 C10 C15 -177.6(2) . . . . ?
C9 C11 C10 C15 4.9(4) . . . . ?
C12 C11 C10 S2 0.6(3) . . . . ?
C9 C11 C10 S2 -176.8(2) . . . . ?
C13 S2 C10 C11 0.4(2) . . . . ?
C13 S2 C10 C15 178.9(2) . . . . ?
C2 C3 C4 C16 178.7(2) . . . . ?
C2 C3 C4 S1 0.8(3) . . . . ?
C1 S1 C4 C3 -0.7(2) . . . . ?
C1 S1 C4 C16 -178.8(2) . . . . ?
C4 S1 C1 C2 0.5(2) . . . . ?
C4 S1 C1 C14 178.7(2) . . . . ?
C2 C5 C9 C11 3.7(5) . . . . ?
C6 C5 C9 C11 179.7(2) . . . . ?
C2 C5 C9 C8 -175.2(2) . . . . ?
C6 C5 C9 C8 0.8(3) . . . . ?
C10 C11 C9 C5 51.7(4) . . . . ?
C12 C11 C9 C5 -125.5(3) . . . . ?
C10 C11 C9 C8 -129.5(3) . . . . ?
C12 C11 C9 C8 53.3(3) . . . . ?
C21 C13 C12 C11 -177.3(2) . . . . ?
S2 C13 C12 C11 2.1(3) . . . . ?
C10 C11 C12 C13 -1.8(3) . . . . ?
C9 C11 C12 C13 175.7(2) . . . . ?
C14 C1 C2 C3 -178.1(3) . . . . ?
S1 C1 C2 C3 -0.2(3) . . . . ?
C14 C1 C2 C5 -0.1(4) . . . . ?
S1 C1 C2 C5 177.8(2) . . . . ?
C4 C3 C2 C1 -0.4(3) . . . . ?
C4 C3 C2 C5 -178.4(2) . . . . ?
C9 C5 C2 C1 49.0(4) . . . . ?
C6 C5 C2 C1 -126.7(3) . . . . ?
C9 C5 C2 C3 -133.2(3) . . . . ?
C6 C5 C2 C3 51.0(4) . . . . ?
C3 C4 C16 C20 179.1(3) . . . . ?
S1 C4 C16 C20 -3.2(4) . . . . ?
C3 C4 C16 C17 -1.9(4) . . . . ?
S1 C4 C16 C17 175.8(2) . . . . ?
C22 C21 C25 C24 -1.2(4) . . . . ?
C13 C21 C25 C24 179.4(2) . . . . ?
C24 N2 C23 C22 -0.2(4) . . . . ?
C5 C9 C8 F6 112.1(3) . . . . ?
C11 C9 C8 F6 -66.8(3) . . . . ?
C5 C9 C8 F5 -129.5(2) . . . . ?
C11 C9 C8 F5 51.5(3) . . . . ?
C5 C9 C8 C7 -8.0(3) . . . . ?
C11 C9 C8 C7 173.1(2) . . . . ?
N2 C23 C22 C21 -0.9(5) . . . . ?
C25 C21 C22 C23 1.5(4) . . . . ?
C13 C21 C22 C23 -179.0(3) . . . . ?
C23 N2 C24 C25 0.6(4) . . . . ?
C21 C25 C24 N2 0.1(4) . . . . ?
C20 C16 C17 C18 1.1(4) . . . . ?
C4 C16 C17 C18 -178.0(3) . . . . ?
F1 C6 C7 F4 101.5(3) . . . . ?
F2 C6 C7 F4 -14.5(3) . . . . ?
C5 C6 C7 F4 -134.0(2) . . . . ?
F1 C6 C7 F3 -18.5(3) . . . . ?
F2 C6 C7 F3 -134.6(2) . . . . ?
C5 C6 C7 F3 106.0(3) . . . . ?
F1 C6 C7 C8 -135.5(2) . . . . ?
F2 C6 C7 C8 108.4(2) . . . . ?
C5 C6 C7 C8 -11.0(3) . . . . ?
F6 C8 C7 F4 13.6(3) . . . . ?
F5 C8 C7 F4 -102.4(3) . . . . ?
C9 C8 C7 F4 135.1(2) . . . . ?
F6 C8 C7 F3 132.5(2) . . . . ?
F5 C8 C7 F3 16.5(3) . . . . ?
C9 C8 C7 F3 -106.0(2) . . . . ?
F6 C8 C7 C6 -110.1(2) . . . . ?
F5 C8 C7 C6 133.9(2) . . . . ?
C9 C8 C7 C6 11.4(3) . . . . ?
C17 C16 C20 C19 -1.0(4) . . . . ?
C4 C16 C20 C19 178.0(3) . . . . ?
C19 N1 C18 C17 0.6(5) . . . . ?
C16 C17 C18 N1 -0.9(5) . . . . ?
C18 N1 C19 C20 -0.5(5) . . . . ?
C16 C20 C19 N1 0.8(5) . . . . ?
C29 S3 C26 C27 0.9(2) . . . . ?
C29 S3 C26 C39 178.9(2) . . . . ?
C38 S4 C35 C36 -0.7(2) . . . . ?
C38 S4 C35 C40 177.5(2) . . . . ?
C39 C26 C27 C28 -178.2(2) . . . . ?
S3 C26 C27 C28 -0.5(3) . . . . ?
C39 C26 C27 C30 -1.0(4) . . . . ?
S3 C26 C27 C30 176.79(19) . . . . ?
C47 C46 C38 C37 -27.3(4) . . . . ?
C50 C46 C38 C37 150.3(3) . . . . ?
C47 C46 C38 S4 155.5(2) . . . . ?
C50 C46 C38 S4 -26.9(3) . . . . ?
C35 S4 C38 C37 -0.9(2) . . . . ?
C35 S4 C38 C46 176.8(2) . . . . ?
C40 C35 C36 C37 -175.9(3) . . . . ?
S4 C35 C36 C37 2.1(3) . . . . ?
C40 C35 C36 C34 6.0(5) . . . . ?
S4 C35 C36 C34 -176.0(2) . . . . ?
C26 C27 C30 C34 47.1(4) . . . . ?
C28 C27 C30 C34 -136.0(3) . . . . ?
C26 C27 C30 C31 -126.5(3) . . . . ?
C28 C27 C30 C31 50.4(3) . . . . ?
C26 C27 C28 C29 -0.4(3) . . . . ?
C30 C27 C28 C29 -177.6(2) . . . . ?
C27 C30 C34 C36 5.9(5) . . . . ?
C31 C30 C34 C36 -180.0(3) . . . . ?
C27 C30 C34 C33 -170.9(3) . . . . ?
C31 C30 C34 C33 3.2(3) . . . . ?
C35 C36 C34 C30 49.0(4) . . . . ?
C37 C36 C34 C30 -129.0(3) . . . . ?
C35 C36 C34 C33 -134.4(3) . . . . ?
C37 C36 C34 C33 47.6(4) . . . . ?
C43 N3 C44 C45 -1.5(5) . . . . ?
N3 C44 C45 C41 2.1(4) . . . . ?
C42 C41 C45 C44 -0.9(4) . . . . ?
C29 C41 C45 C44 -179.4(2) . . . . ?
C46 C38 C37 C36 -175.3(2) . . . . ?
S4 C38 C37 C36 2.3(3) . . . . ?
C35 C36 C37 C38 -2.9(3) . . . . ?
C34 C36 C37 C38 175.3(2) . . . . ?
C50 C46 C47 C48 -0.9(4) . . . . ?
C38 C46 C47 C48 176.8(2) . . . . ?
C49 N4 C48 C47 1.1(4) . . . . ?
C46 C47 C48 N4 0.0(4) . . . . ?
C48 N4 C49 C50 -1.4(4) . . . . ?
C45 C41 C42 C43 -0.7(4) . . . . ?
C29 C41 C42 C43 177.8(3) . . . . ?
C30 C34 C33 F11 -136.4(3) . . . . ?
C36 C34 C33 F11 46.5(4) . . . . ?
C30 C34 C33 F12 103.2(3) . . . . ?
C36 C34 C33 F12 -74.0(3) . . . . ?
C30 C34 C33 C32 -15.3(3) . . . . ?
C36 C34 C33 C32 167.5(2) . . . . ?
F10 C32 C33 F11 -94.1(3) . . . . ?
F9 C32 C33 F11 26.1(3) . . . . ?
C31 C32 C33 F11 143.0(2) . . . . ?
F10 C32 C33 F12 23.5(3) . . . . ?
F9 C32 C33 F12 143.7(2) . . . . ?
C31 C32 C33 F12 -99.4(3) . . . . ?
F10 C32 C33 C34 143.3(2) . . . . ?
F9 C32 C33 C34 -96.5(3) . . . . ?
C31 C32 C33 C34 20.5(3) . . . . ?
C44 N3 C43 C42 -0.3(5) . . . . ?
C41 C42 C43 N3 1.4(6) . . . . ?
N4 C49 C50 C46 0.6(4) . . . . ?
C47 C46 C50 C49 0.6(4) . . . . ?
C38 C46 C50 C49 -177.0(2) . . . . ?
C27 C28 C29 C41 -178.6(2) . . . . ?
C27 C28 C29 S3 1.0(3) . . . . ?
C42 C41 C29 C28 19.3(4) . . . . ?
C45 C41 C29 C28 -162.3(3) . . . . ?
C42 C41 C29 S3 -160.3(2) . . . . ?
C45 C41 C29 S3 18.1(3) . . . . ?
C26 S3 C29 C28 -1.1(2) . . . . ?
C26 S3 C29 C41 178.6(2) . . . . ?
C34 C30 C31 F7 132.1(2) . . . . ?
C27 C30 C31 F7 -53.2(3) . . . . ?
C34 C30 C31 F8 -108.2(3) . . . . ?
C27 C30 C31 F8 66.5(3) . . . . ?
C34 C30 C31 C32 10.2(3) . . . . ?
C27 C30 C31 C32 -175.1(2) . . . . ?
F10 C32 C31 F7 95.4(3) . . . . ?
F9 C32 C31 F7 -25.6(3) . . . . ?
C33 C32 C31 F7 -142.5(2) . . . . ?
F10 C32 C31 F8 -21.7(3) . . . . ?
F9 C32 C31 F8 -142.7(2) . . . . ?
C33 C32 C31 F8 100.3(2) . . . . ?
F10 C32 C31 C30 -140.7(2) . . . . ?
F9 C32 C31 C30 98.4(2) . . . . ?
C33 C32 C31 C30 -18.6(3) . . . . ?

_diffrn_measured_fraction_theta_max    0.864
_diffrn_reflns_theta_full              27.54
_diffrn_measured_fraction_theta_full   0.864
_refine_diff_density_max    0.698
_refine_diff_density_min   -0.458
_refine_diff_density_rms    0.087

#===END

data_1aznhfac

_database_code_CSD	154006


_journal_coden_Cambridge      182

_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
1,2-bis(5-(4-pyridyl)-2-methyl-3-thienyl)hexafluorocyclopentene
bis(hexafluoroacetylacetonato)zinc(II) complex
;
_publ_requested_journal
'Chemical Communications'

_publ_section_title
;Single-crystalline photochromism of one-dimensional coordination polymer
composed of 1,2-bis(2-methyl-5-pyridyl-3-thienyl)perfluorocyclopentene
and bis(hexafluoroacetylacetonato)zinc(II)
;
_publ_section_abstract
' '
_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_contact_author_phone            ' 81(92)6424132 '
_publ_contact_author_fax              ' 81(92)6423568 '
_publ_contact_author_email            ' kmatsuda@cstf.kyushu-u.ac.jp'


loop_
_publ_author_name
_publ_author_address
'Kenji Matsuda'
;Department of Chemistry and Biochemistry,
Graduate School of Engineering,
Kyushu University, 6-10-1 Hakozaki,
Higashi-ku, Fukuoka 812-8581, Japan
;
'Kohsuke Takayama'
;Department of Chemistry and Biochemistry,
Graduate School of Engineering,
Kyushu University, 6-10-1 Hakozaki,
Higashi-ku, Fukuoka 812-8581, Japan
;
'Masahiro Irie'
;Department of Chemistry and Biochemistry,
Graduate School of Engineering,
Kyushu University, 6-10-1 Hakozaki,
Higashi-ku, Fukuoka 812-8581, Japan
;

_chemical_name_common             ?
_chemical_melting_point           274
_chemical_formula_moiety          ?
_chemical_formula_sum
'C35 H18 F18 N2 O4 S2 Zn'
_chemical_formula_weight          1002.00

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'

_symmetry_cell_setting            Monoclinic
_symmetry_space_group_name_H-M    P2(1)/c

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'

_cell_length_a                    12.3592(9)
_cell_length_b                    18.3531(14)
_cell_length_c                    17.9411(13)
_cell_angle_alpha                 90.00
_cell_angle_beta                  109.4780(10)
_cell_angle_gamma                 90.00
_cell_volume                      3836.7(5)
_cell_formula_units_Z             4
_cell_measurement_temperature     116(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?

_exptl_crystal_description        block
_exptl_crystal_colour             pale yellow
_exptl_crystal_size_max           0.5
_exptl_crystal_size_mid           0.3
_exptl_crystal_size_min           0.2
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.735
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1992
_exptl_absorpt_coefficient_mu     0.879
_exptl_absorpt_correction_type    none
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       116(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'CCD area detector'
_diffrn_measurement_method        'phi and omega scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             25126
_diffrn_reflns_av_R_equivalents   0.0256
_diffrn_reflns_av_sigmaI/netI     0.0327
_diffrn_reflns_limit_h_min        -15
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -21
_diffrn_reflns_limit_k_max        23
_diffrn_reflns_limit_l_min        -22
_diffrn_reflns_limit_l_max        22
_diffrn_reflns_theta_min          1.64
_diffrn_reflns_theta_max          27.56
_reflns_number_total              8418
_reflns_number_gt                 6554
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection        'Bruker SMART'
_computing_cell_refinement        'Bruker SMART'
_computing_data_reduction         'Bruker SHELXTL'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'Bruker SHELXTL'
_computing_publication_material   'Bruker SHELXTL'

_refine_special_details
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0403P)^2^+0.5784P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          8418
_refine_ls_number_parameters      561
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0459
_refine_ls_R_factor_gt            0.0309
_refine_ls_wR_factor_ref          0.0777
_refine_ls_wR_factor_gt           0.0732
_refine_ls_goodness_of_fit_ref    1.036
_refine_ls_restrained_S_all       1.036
_refine_ls_shift/su_max           0.002
_refine_ls_shift/su_mean          0.000

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
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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0189(10) 0.0224(10) 0.0216(10) 0.0042(8) 0.0076(8) 0.0016(8)
C2 0.0215(10) 0.0204(10) 0.0158(9) -0.0005(7) 0.0078(8) -0.0015(8)
C3 0.0227(10) 0.0188(10) 0.0186(9) -0.0018(7) 0.0096(8) 0.0005(8)
C4 0.0197(10) 0.0204(10) 0.0173(9) -0.0001(7) 0.0074(8) 0.0031(8)
C5 0.0170(9) 0.0206(10) 0.0214(9) -0.0011(7) 0.0086(8) 0.0012(7)
C6 0.0311(12) 0.0270(11) 0.0252(10) -0.0036(8) 0.0154(9) -0.0033(9)
C7 0.0289(11) 0.0225(11) 0.0350(11) -0.0093(9) 0.0155(10) -0.0044(9)
C8 0.0292(11) 0.0225(10) 0.0319(11) 0.0008(8) 0.0181(9) -0.0018(8)
C9 0.0175(9) 0.0188(9) 0.0239(9) -0.0008(7) 0.0096(8) 0.0000(7)
C10 0.0229(10) 0.0221(10) 0.0181(9) 0.0022(7) 0.0097(8) 0.0032(8)
C11 0.0224(10) 0.0160(9) 0.0206(9) 0.0036(7) 0.0104(8) 0.0025(8)
C12 0.0208(10) 0.0191(9) 0.0199(9) 0.0029(7) 0.0088(8) -0.0008(8)
C13 0.0186(9) 0.0182(9) 0.0195(9) 0.0037(7) 0.0076(8) 0.0018(7)
C14 0.0242(11) 0.0312(12) 0.0407(12) 0.0112(10) 0.0178(10) 0.0099(9)
C15 0.0204(10) 0.0366(12) 0.0270(11) -0.0019(9) 0.0102(9) 0.0013(9)
C16 0.0211(10) 0.0200(9) 0.0173(9) -0.0015(7) 0.0095(8) -0.0016(8)
C17 0.0250(10) 0.0164(9) 0.0234(10) 0.0019(7) 0.0118(8) 0.0018(8)
C18 0.0218(10) 0.0219(10) 0.0235(10) 0.0019(8) 0.0103(8) 0.0043(8)
C19 0.0243(10) 0.0211(10) 0.0276(10) 0.0065(8) 0.0097(9) 0.0013(8)
C20 0.0183(10) 0.0248(11) 0.0269(10) 0.0059(8) 0.0066(8) 0.0043(8)
C21 0.0190(10) 0.0194(9) 0.0153(8) 0.0031(7) 0.0057(7) 0.0035(7)
C22 0.0265(11) 0.0181(10) 0.0245(10) -0.0020(8) 0.0116(8) -0.0007(8)
C23 0.0207(10) 0.0214(10) 0.0250(10) -0.0003(8) 0.0105(8) -0.0023(8)
C24 0.0217(10) 0.0279(11) 0.0229(10) -0.0081(8) 0.0062(8) -0.0026(8)
C25 0.0180(10) 0.0310(11) 0.0256(10) -0.0063(8) 0.0075(8) -0.0030(8)
C26 0.0361(12) 0.0233(11) 0.0316(11) -0.0011(9) 0.0257(10) -0.0015(9)
C27 0.0329(12) 0.0298(11) 0.0269(11) -0.0086(9) 0.0155(9) -0.0104(9)
C28 0.0214(10) 0.0351(12) 0.0227(10) -0.0003(9) 0.0130(8) -0.0075(9)
C29 0.0636(17) 0.0276(13) 0.0466(14) -0.0030(11) 0.0334(13) 0.0035(12)
C30 0.0325(12) 0.0441(14) 0.0249(11) -0.0012(10) 0.0082(10) -0.0136(10)
C31 0.0189(10) 0.0280(11) 0.0196(9) 0.0056(8) 0.0070(8) 0.0012(8)
C32 0.0280(11) 0.0324(12) 0.0201(10) 0.0005(8) 0.0109(9) 0.0055(9)
C33 0.0188(10) 0.0200(10) 0.0268(10) -0.0008(8) 0.0093(8) -0.0004(8)
C34 0.0295(12) 0.0382(13) 0.0268(11) 0.0094(9) 0.0115(9) 0.0065(10)
C35 0.0311(12) 0.0277(11) 0.0291(11) 0.0005(9) 0.0101(9) 0.0060(9)
F1 0.0601(9) 0.0414(8) 0.0217(6) -0.0064(5) 0.0134(6) -0.0141(7)
F2 0.0443(8) 0.0273(7) 0.0540(8) -0.0116(6) 0.0356(7) -0.0047(6)
F3 0.0303(7) 0.0410(8) 0.0428(8) -0.0062(6) 0.0111(6) -0.0071(6)
F4 0.0469(8) 0.0231(7) 0.0494(8) -0.0137(6) 0.0276(7) -0.0096(5)
F5 0.0477(8) 0.0302(7) 0.0519(8) -0.0102(6) 0.0372(7) -0.0165(6)
F6 0.0501(8) 0.0218(6) 0.0373(7) 0.0045(5) 0.0165(6) 0.0019(6)
F7 0.1008(13) 0.0254(8) 0.0547(9) 0.0056(7) 0.0243(9) 0.0130(8)
F8 0.1265(16) 0.0289(8) 0.0626(11) -0.0186(8) 0.0139(11) -0.0008(9)
F9 0.1296(18) 0.0416(10) 0.215(3) 0.0163(13) 0.1425(19) 0.0299(11)
F10 0.0494(9) 0.0733(11) 0.0339(8) -0.0195(7) -0.0026(7) -0.0047(8)
F11 0.0475(9) 0.0668(10) 0.0278(7) 0.0171(7) 0.0011(6) -0.0172(7)
F12 0.0248(7) 0.0666(10) 0.0447(8) 0.0089(7) 0.0069(6) -0.0013(6)
F13 0.0288(7) 0.0388(8) 0.0745(10) 0.0025(7) 0.0210(7) 0.0106(6)
F14 0.0536(9) 0.0233(7) 0.0674(9) 0.0101(6) 0.0309(8) 0.0111(6)
F15 0.0792(11) 0.0518(9) 0.0367(8) -0.0086(7) 0.0179(8) 0.0301(8)
F16 0.0622(10) 0.0910(12) 0.0225(7) 0.0183(7) 0.0225(7) 0.0463(9)
F17 0.0343(7) 0.0504(8) 0.0254(6) 0.0085(6) 0.0088(5) 0.0217(6)
F18 0.0703(11) 0.0658(11) 0.0570(10) 0.0418(9) -0.0077(9) -0.0261(9)
N1 0.0214(8) 0.0203(8) 0.0213(8) 0.0019(6) 0.0093(7) 0.0011(7)
N2 0.0188(8) 0.0215(8) 0.0159(8) 0.0001(6) 0.0059(6) 0.0014(6)
O1 0.0226(7) 0.0270(8) 0.0204(7) 0.0013(6) 0.0070(6) -0.0033(6)
O2 0.0256(8) 0.0224(7) 0.0275(7) 0.0011(6) 0.0141(6) 0.0027(6)
O3 0.0216(7) 0.0262(7) 0.0211(7) 0.0036(6) 0.0092(6) 0.0056(6)
O4 0.0241(7) 0.0195(7) 0.0217(7) 0.0033(5) 0.0101(6) 0.0004(5)
S1 0.0223(2) 0.0197(2) 0.0306(3) 0.0060(2) 0.0134(2) 0.00429(19)
S2 0.0183(2) 0.0274(3) 0.0218(2) -0.00388(19) 0.00785(19) -0.00023(19)
Zn1 0.01903(12) 0.01918(12) 0.01820(11) 0.00248(9) 0.00842(9) 0.00047(9)

_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
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_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
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_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
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) . . . . ?

_diffrn_measured_fraction_theta_max    0.949
_diffrn_reflns_theta_full              27.56
_diffrn_measured_fraction_theta_full   0.949
_refine_diff_density_max    0.628
_refine_diff_density_min   -0.500
_refine_diff_density_rms    0.057

#===END