data_General
_audit_creation_date '2010-Sept-4'
_audit_creation_method 'SHELXL97'
_audit_update_record
;
2010-Sept-4 # Formatted by publCIF
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#==============================================================================
# PROCESSING SUMMARY (IUCr Office Use Only)
_journal_date_recd_electronic ?
_journal_date_from_coeditor ?
_journal_date_accepted ?
_journal_coeditor_code ?
#==============================================================================
# SUBMISSION DETAILS
_publ_contact_author_name 'Professor V.W.W. YAM'
_publ_contact_author_email 'wwyam@hku.hk'
_publ_contact_author_fax '(852)2915 5176'
_publ_contact_author_phone '(852)2859 2153'
_publ_contact_author_address
;
Department of Chemistry
The University of Hong Kong
Pokfulam Road, Pokfulam,
Hong Kong SAR,
P. R. CHINA
;
_publ_contact_letter
;
ENTER TEXT OF LETTER
;
_publ_requested_journal 'ENTER JOURNAL NAME HERE'
_publ_requested_category ? #'CHOOSE
_publ_requested_coeditor_name ?
#==============================================================================
# TITLE AND AUTHOR LIST
_publ_section_title
;
Directory Reference: COM648 wt2145w YAM-Jacky Chan Chi Hung's thpy_CF3_acac
27-Aug-2010
;
_publ_section_title_footnote .
loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
'cHAN, Jacky Chi-Hung' .
;
Department of Chemistry
The University of Hong Kong
Pokfulam Road, Pokfulam,
Hong Kong SAR,
P. R. CHINA
;
'Yam, Vivian Wing-Wah ' .
;
Department of Chemistry
The University of Hong Kong
Pokfulam Road, Pokfulam,
Hong Kong SAR,
P. R. CHINA
;
_publ_section_synopsis .
#==============================================================================
# TEXT
_publ_section_abstract
;
(type here to add abstract)
;
_publ_section_comment
;
\
The complex is consisted of platinum(II) atom coordinated to a
2-(4,5-Di(2,5-dimethyl-thiophen-3-yl)-thiophen-2-yl)-5-trifluoromethyl-\
pyridine (DTTTP) ligand and an acetylacetonate (acac) ligand. The Pt(II) is
in a square planar geometry. The acac ligand is co-planar with the Pt(II)
metal but the DTTTP ligand is curved. Both 2,5-dimethyl-thiophen-3-yl moiety
are rotated out of plane, making a dihedral angle of 41.00(8)\% and
64.25(12)\% with the central 'thiophen-2-yl' plane respectively. The
'thiophen-2-yl' ring plane makes a dihedral angle of 18.12(14)\% with the
pyridyl ring plane.
The shortest Pt...Pt separation is 3.68663(15)\%A.
;
_publ_section_references
;
Altomare, A., Cascarano, G., Giacovazzo, G., Guagliardi, A., Burla, M. C.,
Polidori, G. & Camalli, M. (1994). SIR92 - Aprogram for automatic
solution of crystal structures by direct methods. J. Appl. Cryst. 27, 435.
Bruker AXS Inc. (1998). SMART, version 5.059, Madison, Wisconsin, USA.
Bruker AXS Inc. (2006). SAINT, version 7.34A, Madison, Wisconsin, USA.
Johnson, C. K. (1976). ORTEPII, A FORTRAN Thermal-Ellipsoid Plot
Program, Report ORNL-5138, Oak Ridge National Laboratory, Oak Ridge,
Tennessee, USA.
Macrae, C. F., Bruno, I. J., Chisholm, J. A., Edgington, P. R., McCabe, P.,
Pidcock, E., Rodriguez-Monge, L., Taylor, R., van de Streek, J. & Wood, P. A.
(2008). MERCURY J. Appl. Cryst. 41, 466-470.
Rigaku/MSC and Rigaku Corporation. (2006). CrystalStructure. Single
Crystal Structure Analysis Software. Version 3.8.1. Rigaku/MSC, 9009 New
Trails Drive, The Woodlands, TX, USA 77381-5209. Rigaku, 3-9-12 Akishima,
Tokyo 196-8666, Japan.
Sheldrick, G. M. (1996). SADABS, G\"ottingen University, G\"ottingen,
Germany.
Sheldrick, G. M. (2008). SHELX programs, SHELXL-97. Acta
Cryst. E68, 112-122.
;
_publ_section_acknowledgements
;
(type here to add acknowledgements)
;
_publ_section_figure_captions
;
Fig. 1. The thermal ellipsoid plot of the complex is shown at 30% probability
thermal ellipsoids with the atom numbering scheme.
;
_publ_section_exptl_prep
;
A brown block crystal of, C~27~H~24~F~3~NO~2~PtS~3~, having approximate
dimensions of 0.06mm x 0.20mm x 0.27mm was mounted in glass
capillary. All measurements were made on a Bruker SMART 1000 CCD
detector with graphite monochromated Mo---K\a radiation.
Indexing was performed from 20 images that were exposed for 10 s for a
preliminary unit cell determination. Of which, 198 out of total of 224
reflections were successfully indexed. The crystal-to-detector distance was
50.00 mm.
Cell constants and an orientation matrix for data collection corresponded to a
primitive monoclinic cell with dimensions: a = 23.202(4)\%A, b = 15.922(3)\%A
\b = 107.969(3)\%, V = 5370.5(17)\%A^3^, c = 15.283(3)\%A.
For Z = 8 and F.W. = 742.76, the calculated density is 1.837 g/cm^3^.
Based on a statistical analysis of intensity distribution, and the successful
solution and refinement of the structure, the space group was determined to
be: C2/c (#15)
The data were collected at a temperature of 33(1)\%C to a maximum 2\q value of
50.05\%. A total of 1421 oscillation images were collected in 4 runs. A sweep
of data was done using \w scans from 330.0 to 148.2\% in -0.3\% step, at
\c=54.7\% and \f = 0.0\%. The exposure rate was 90.0 [sec./\%]. The detector
swing angle was -30.00\%. A second sweep was performed using \w scans from
330.0 to 199.5\% in -0.3\% step, at \c=54.7\% and \f = 90.0\%. The exposure
rate was 90.0 [sec./\%]. The detector swing angle was -30.00\%. Another sweep
was performed using \w scans from 330.0 to 261\% in -0.3\% step, at \c=54.7\%
and \f = 180.0\%. The exposure rate was 90.0 [sec./\%]. The detector swing
angle was -30.00\%. A last sweep was performed using \w scans from 330.0 to
285\% in -0.3\% step, at \c=54.7\% and \f = 90.0\%. The exposure rate was 90.0
[sec./\%].The crystal-to-detector distance was 50.00 mm.
Of the 14791 reflections that was collected, 4740 reflections were unique.
(R~int~ = 0.0225); equivalent reflections were merged.
;
_publ_section_exptl_refinement
;
The structure was solved by Direct method (SIR-92 (Altomare et
al., 1994)) and expanded using Fourier techniques. All non-H atoms were
refined anisotropically.
All of the C-bound H atoms were observable from difference Fourier map but were
all placed at geometrical positions with C---H = 0.93 and 0.96\%A for phenyl
and methyl H-atoms. All H-atoms were refined using riding model with
U~iso~(H) = 1.2U~eq~(Carrier).
Highest peak is 0.89 at (0.0775, 0.0602, 0.4285) [0.94 A from Pt1] Deepest hole
is -0.54 at (0.0429, 0.0239, 0.3558) [0.76 A from Pt1]
;
#============================================================================
data_wt2145w-shelxl
_audit_creation_date 2010-12-20
# wt2145w-YAM-Jacky Chan Chi Hung's thpy_CF3_acac_27-Aug-2010
_audit_creation_method
;
Olex2 1.1
(compiled 2010.09.30 svn.r1450, GUI svn.r3284)
;
_chemical_name_common ?
_chemical_name_systematic
;
?
;
_chemical_formula_moiety 'C27 H24 F3 N O2 Pt S3'
_chemical_formula_sum 'C27 H24 F3 N O2 Pt S3'
_chemical_formula_weight 742.74
_chemical_melting_point ?
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'
'Pt' 'Pt' -1.7033 8.3905
'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'
'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_space_group_crystal_system 'monoclinic'
_space_group_IT_number 15
_space_group_name_H-M_alt 'C 1 2/c 1'
_space_group_name_Hall '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'
_symmetry_Int_Tables_number 15
_cell_length_a 23.202(4)
_cell_length_b 15.922(3)
_cell_length_c 15.283(3)
_cell_angle_alpha 90.00
_cell_angle_beta 107.969(3)
_cell_angle_gamma 90.00
_cell_volume 5370.5(17)
_cell_formula_units_Z 8
_cell_measurement_reflns_used 14791
_cell_measurement_temperature 306(2)
_cell_measurement_theta_max 25.03
_cell_measurement_theta_min 1.85
_exptl_absorpt_coefficient_mu 5.506
_exptl_absorpt_correction_T_max 0.7335
_exptl_absorpt_correction_T_min 0.3179
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour brown
_exptl_crystal_density_diffrn 1.837
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description block
_exptl_crystal_F_000 2896
_exptl_crystal_size_max 0.27
_exptl_crystal_size_mid 0.20
_exptl_crystal_size_min 0.06
_exptl_special_details
;
?
;
_diffrn_reflns_av_R_equivalents 0.0225
_diffrn_reflns_av_unetI/netI 0.0247
_diffrn_reflns_limit_h_max 27
_diffrn_reflns_limit_h_min -25
_diffrn_reflns_limit_k_max 18
_diffrn_reflns_limit_k_min -18
_diffrn_reflns_limit_l_max 12
_diffrn_reflns_limit_l_min -18
_diffrn_reflns_number 14506
_diffrn_reflns_theta_full 25.03
_diffrn_reflns_theta_max 25.03
_diffrn_reflns_theta_min 1.85
_diffrn_ambient_temperature 306(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type 'Bruker SMART 1000 CCD'
_diffrn_measurement_method \w
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_standards_decay_% ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time .
_diffrn_standards_number 0
_reflns_number_gt 4206
_reflns_number_total 4740
_reflns_threshold_expression I>2\s(I)
_computing_cell_refinement 'SAINT (Bruker AXS Inc, 2006)'
_computing_data_collection 'SMART (Bruker AXS Inc, 1998)'
_computing_data_reduction
;
SAINT (Bruker AXS Inc, 2006) &
CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2006)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution 'SIR-92 (Altomare et al., 1994)'
_refine_diff_density_max 0.888
_refine_diff_density_min -0.540
_refine_diff_density_rms 0.075
_refine_ls_extinction_coef ?
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.015
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 340
_refine_ls_number_reflns 4740
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0270
_refine_ls_R_factor_gt 0.0224
_refine_ls_restrained_S_all 1.015
_refine_ls_shift/su_max 0.017
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0319P)^2^+3.8802P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0535
_refine_ls_wR_factor_ref 0.0552
_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.
;
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
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
Pt1 Pt 0.055735(5) 0.068069(8) 0.365934(9) 0.04169(6) Uani 1 1 d . . .
S1 S 0.19228(4) 0.24256(6) 0.31980(7) 0.0523(2) Uani 1 1 d . . .
S2 S 0.20270(5) 0.54298(7) 0.38928(9) 0.0663(3) Uani 1 1 d . . .
S3 S 0.01877(4) 0.38971(6) 0.53038(7) 0.0594(2) Uani 1 1 d . . .
F1 F 0.18123(16) -0.22392(17) 0.4088(2) 0.1045(10) Uani 1 1 d . . .
F2 F 0.19075(16) -0.23318(17) 0.2752(2) 0.1041(10) Uani 1 1 d . . .
F3 F 0.26583(12) -0.20400(19) 0.3877(3) 0.1101(11) Uani 1 1 d . . .
O1 O -0.01410(10) 0.12472(15) 0.39199(17) 0.0489(6) Uani 1 1 d . . .
O2 O 0.01862(11) -0.04960(14) 0.36694(18) 0.0513(6) Uani 1 1 d . . .
N1 N 0.12814(12) 0.01570(17) 0.34218(19) 0.0426(6) Uani 1 1 d . . .
C1 C 0.14099(17) -0.0663(2) 0.3499(3) 0.0487(9) Uani 1 1 d . . .
H1 H 0.1139 -0.1030 0.3639 0.058 Uiso 1 1 calc R . .
C2 C 0.19343(16) -0.0981(2) 0.3376(3) 0.0513(9) Uani 1 1 d . . .
C3 C 0.23171(17) -0.0436(3) 0.3108(3) 0.0573(10) Uani 1 1 d . . .
H3 H 0.2661 -0.0642 0.2988 0.069 Uiso 1 1 calc R . .
C4 C 0.21865(16) 0.0400(3) 0.3020(3) 0.0528(9) Uani 1 1 d . . .
H4 H 0.2439 0.0768 0.2838 0.063 Uiso 1 1 calc R . .
C5 C 0.16705(16) 0.0701(2) 0.3207(3) 0.0464(8) Uani 1 1 d . . .
C6 C 0.15023(15) 0.1554(2) 0.3273(2) 0.0463(8) Uani 1 1 d . . .
C7 C 0.10026(14) 0.1727(2) 0.3575(2) 0.0422(7) Uani 1 1 d . . .
C8 C 0.09864(14) 0.2604(2) 0.3767(2) 0.0432(8) Uani 1 1 d . . .
C9 C 0.14515(15) 0.3053(2) 0.3589(2) 0.0471(8) Uani 1 1 d . . .
C10 C 0.20786(19) -0.1884(3) 0.3526(3) 0.0630(11) Uani 1 1 d . . .
C11 C 0.27272(17) 0.3984(3) 0.4335(3) 0.0662(11) Uani 1 1 d . . .
H11A H 0.2997 0.4398 0.4701 0.079 Uiso 1 1 calc R . .
H11B H 0.2873 0.3809 0.3841 0.079 Uiso 1 1 calc R . .
H11C H 0.2709 0.3508 0.4712 0.079 Uiso 1 1 calc R . .
C12 C 0.21072(18) 0.4355(2) 0.3949(3) 0.0530(9) Uani 1 1 d . . .
C13 C 0.15524(16) 0.3973(2) 0.3650(2) 0.0478(8) Uani 1 1 d . . .
C14 C 0.10650(18) 0.4564(2) 0.3360(3) 0.0586(10) Uani 1 1 d . . .
H14 H 0.0661 0.4403 0.3134 0.070 Uiso 1 1 calc R . .
C15 C 0.12459(19) 0.5379(3) 0.3446(3) 0.0630(11) Uani 1 1 d . . .
C16 C 0.0860(2) 0.6150(3) 0.3189(4) 0.0886(15) Uani 1 1 d . . .
H16A H 0.0932 0.6510 0.3715 0.106 Uiso 1 1 calc R . .
H16B H 0.0440 0.5990 0.2980 0.106 Uiso 1 1 calc R . .
H16C H 0.0959 0.6443 0.2705 0.106 Uiso 1 1 calc R . .
C17 C 0.14018(17) 0.3438(3) 0.5701(3) 0.0623(10) Uani 1 1 d . . .
H17A H 0.1382 0.3498 0.6316 0.075 Uiso 1 1 calc R . .
H17B H 0.1611 0.3912 0.5553 0.075 Uiso 1 1 calc R . .
H17C H 0.1616 0.2932 0.5657 0.075 Uiso 1 1 calc R . .
C18 C 0.07705(15) 0.3398(2) 0.5037(3) 0.0469(8) Uani 1 1 d . . .
C19 C 0.05728(14) 0.3024(2) 0.4200(2) 0.0439(8) Uani 1 1 d . . .
C20 C -0.00667(15) 0.3141(2) 0.3774(3) 0.0513(9) Uani 1 1 d . . .
H20 H -0.0277 0.2915 0.3204 0.062 Uiso 1 1 calc R . .
C21 C -0.03364(16) 0.3610(2) 0.4278(3) 0.0568(10) Uani 1 1 d . . .
C22 C -0.09906(19) 0.3880(3) 0.4048(4) 0.0791(13) Uani 1 1 d . . .
H22A H -0.1125 0.3809 0.4578 0.095 Uiso 1 1 calc R . .
H22B H -0.1236 0.3543 0.3551 0.095 Uiso 1 1 calc R . .
H22C H -0.1027 0.4460 0.3868 0.095 Uiso 1 1 calc R . .
C23 C -0.10530(16) 0.1419(3) 0.4235(3) 0.0620(10) Uani 1 1 d . . .
H23A H -0.1169 0.1856 0.3783 0.074 Uiso 1 1 calc R . .
H23B H -0.0875 0.1663 0.4832 0.074 Uiso 1 1 calc R . .
H23C H -0.1404 0.1099 0.4233 0.074 Uiso 1 1 calc R . .
C24 C -0.05998(16) 0.0852(3) 0.4012(3) 0.0502(9) Uani 1 1 d . . .
C25 C -0.07073(16) -0.0004(2) 0.3940(3) 0.0530(9) Uani 1 1 d . . .
H25 H -0.1075 -0.0184 0.3999 0.064 Uiso 1 1 calc R . .
C26 C -0.03254(17) -0.0627(2) 0.3788(3) 0.0508(9) Uani 1 1 d . . .
C27 C -0.05111(19) -0.1532(3) 0.3765(3) 0.0698(12) Uani 1 1 d . . .
H27A H -0.0446 -0.1804 0.3243 0.084 Uiso 1 1 calc R . .
H27B H -0.0932 -0.1566 0.3720 0.084 Uiso 1 1 calc R . .
H27C H -0.0273 -0.1806 0.4319 0.084 Uiso 1 1 calc R . .
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
Pt1 0.03414(8) 0.05088(9) 0.04299(9) -0.00214(6) 0.01622(6) -0.00777(5)
S1 0.0421(5) 0.0611(5) 0.0607(6) 0.0000(4) 0.0261(4) -0.0112(4)
S2 0.0639(6) 0.0619(5) 0.0786(8) -0.0073(5) 0.0303(6) -0.0230(5)
S3 0.0533(5) 0.0635(6) 0.0630(6) -0.0124(5) 0.0202(5) 0.0023(4)
F1 0.133(3) 0.0700(16) 0.143(3) 0.0203(17) 0.090(2) 0.0182(16)
F2 0.131(3) 0.0766(17) 0.098(2) -0.0268(16) 0.025(2) 0.0151(17)
F3 0.0660(17) 0.0881(18) 0.162(3) 0.015(2) 0.0139(19) 0.0163(15)
O1 0.0366(12) 0.0588(14) 0.0563(15) -0.0025(12) 0.0217(11) -0.0042(11)
O2 0.0455(14) 0.0495(13) 0.0618(17) -0.0017(11) 0.0206(12) -0.0119(10)
N1 0.0361(14) 0.0533(16) 0.0412(16) -0.0074(13) 0.0160(13) -0.0052(12)
C1 0.044(2) 0.057(2) 0.048(2) -0.0071(16) 0.0180(17) -0.0090(15)
C2 0.045(2) 0.061(2) 0.049(2) -0.0083(17) 0.0153(17) -0.0036(16)
C3 0.043(2) 0.072(2) 0.061(3) -0.011(2) 0.0225(19) 0.0025(18)
C4 0.0399(19) 0.069(2) 0.055(2) -0.0091(19) 0.0230(17) -0.0100(17)
C5 0.0391(18) 0.059(2) 0.043(2) -0.0048(16) 0.0152(16) -0.0063(15)
C6 0.0386(17) 0.0548(19) 0.049(2) 0.0008(16) 0.0189(16) -0.0096(15)
C7 0.0338(16) 0.0531(18) 0.0397(19) 0.0007(15) 0.0111(14) -0.0068(14)
C8 0.0323(16) 0.0553(19) 0.0420(19) 0.0004(15) 0.0114(15) -0.0077(14)
C9 0.0373(17) 0.0580(19) 0.046(2) 0.0042(16) 0.0133(15) -0.0064(15)
C10 0.054(2) 0.064(2) 0.075(3) -0.005(2) 0.026(2) -0.0003(18)
C11 0.044(2) 0.083(3) 0.067(3) -0.002(2) 0.009(2) -0.017(2)
C12 0.047(2) 0.066(2) 0.049(2) 0.0014(17) 0.0200(18) -0.0159(16)
C13 0.0444(19) 0.0546(19) 0.046(2) 0.0015(16) 0.0167(16) -0.0123(16)
C14 0.048(2) 0.063(2) 0.068(3) 0.0050(19) 0.022(2) -0.0116(17)
C15 0.062(2) 0.058(2) 0.077(3) 0.002(2) 0.032(2) -0.0100(19)
C16 0.087(3) 0.065(3) 0.126(5) 0.011(3) 0.050(3) 0.000(2)
C17 0.049(2) 0.076(3) 0.056(2) -0.001(2) 0.0087(19) 0.0002(19)
C18 0.0404(18) 0.0491(18) 0.052(2) 0.0026(16) 0.0155(16) -0.0036(14)
C19 0.0394(17) 0.0463(17) 0.048(2) 0.0014(16) 0.0159(15) -0.0079(14)
C20 0.0356(17) 0.062(2) 0.056(2) -0.0029(18) 0.0143(17) -0.0074(15)
C21 0.0420(19) 0.064(2) 0.065(3) -0.0040(19) 0.0172(19) -0.0020(16)
C22 0.048(2) 0.094(3) 0.095(4) -0.011(3) 0.022(2) 0.010(2)
C23 0.0394(19) 0.085(3) 0.065(3) 0.006(2) 0.0204(19) -0.0009(18)
C24 0.0341(18) 0.079(3) 0.0367(19) 0.0043(17) 0.0091(15) -0.0045(17)
C25 0.0360(18) 0.070(2) 0.053(2) 0.0089(19) 0.0143(16) -0.0141(17)
C26 0.042(2) 0.061(2) 0.044(2) 0.0043(16) 0.0050(16) -0.0161(16)
C27 0.057(2) 0.068(2) 0.077(3) 0.006(2) 0.009(2) -0.023(2)
_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
Pt1 O1 1.999(2) . ?
Pt1 O2 2.064(2) . ?
Pt1 N1 2.006(3) . ?
Pt1 C7 1.985(3) . ?
S1 C6 1.721(3) . ?
S1 C9 1.719(4) . ?
S2 C12 1.721(4) . ?
S2 C15 1.730(4) . ?
S3 C18 1.722(4) . ?
S3 C21 1.723(4) . ?
F1 C10 1.329(5) . ?
F2 C10 1.333(5) . ?
F3 C10 1.309(5) . ?
O1 C24 1.281(4) . ?
O2 C26 1.272(5) . ?
N1 C1 1.336(4) . ?
N1 C5 1.363(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.383(5) . ?
C2 C3 1.391(6) . ?
C2 C10 1.477(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.364(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.398(5) . ?
C5 C6 1.424(5) . ?
C6 C7 1.401(5) . ?
C7 C8 1.430(5) . ?
C8 C9 1.390(5) . ?
C8 C19 1.482(5) . ?
C9 C13 1.481(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 C12 1.498(6) . ?
C12 C13 1.368(5) . ?
C13 C14 1.432(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.358(5) . ?
C15 C16 1.499(6) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 C18 1.504(5) . ?
C18 C19 1.356(5) . ?
C19 C20 1.437(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.356(5) . ?
C21 C22 1.511(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 C24 1.503(5) . ?
C24 C25 1.384(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.397(5) . ?
C26 C27 1.502(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
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
F1 C10 F2 105.9(4) . . ?
F1 C10 C2 112.7(3) . . ?
F2 C10 C2 113.1(4) . . ?
F3 C10 F1 106.1(4) . . ?
F3 C10 F2 104.4(4) . . ?
F3 C10 C2 113.8(3) . . ?
O1 Pt1 O2 92.43(10) . . ?
O1 Pt1 N1 177.43(10) . . ?
O1 C24 C23 113.2(3) . . ?
O1 C24 C25 127.6(4) . . ?
O2 C26 C25 125.1(3) . . ?
O2 C26 C27 115.4(4) . . ?
N1 Pt1 O2 89.92(11) . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.9(3) . . ?
N1 C5 C4 120.2(3) . . ?
N1 C5 C6 111.9(3) . . ?
C1 N1 Pt1 124.5(2) . . ?
C1 N1 C5 119.8(3) . . ?
C1 C2 C3 118.7(4) . . ?
C1 C2 C10 120.2(4) . . ?
C2 C1 H1 119.1 . . ?
C2 C3 H3 120.2 . . ?
C3 C2 C10 121.2(4) . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(4) . . ?
C4 C3 C2 119.7(4) . . ?
C4 C3 H3 120.2 . . ?
C4 C5 C6 127.7(3) . . ?
C5 N1 Pt1 115.7(2) . . ?
C5 C4 H4 120.2 . . ?
C5 C6 S1 126.2(3) . . ?
C6 C7 Pt1 110.9(2) . . ?
C6 C7 C8 109.6(3) . . ?
C7 Pt1 O1 95.99(12) . . ?
C7 Pt1 O2 171.43(12) . . ?
C7 Pt1 N1 81.69(12) . . ?
C7 C6 S1 114.0(3) . . ?
C7 C6 C5 118.9(3) . . ?
C7 C8 C19 126.4(3) . . ?
C8 C7 Pt1 139.4(3) . . ?
C8 C9 S1 112.6(3) . . ?
C8 C9 C13 127.9(3) . . ?
C9 S1 C6 90.66(17) . . ?
C9 C8 C7 113.1(3) . . ?
C9 C8 C19 120.3(3) . . ?
C11 C12 S2 119.2(3) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 S2 C15 93.27(19) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
C12 C13 C9 125.1(3) . . ?
C12 C13 C14 112.5(3) . . ?
C13 C9 S1 119.4(3) . . ?
C13 C12 S2 110.4(3) . . ?
C13 C12 C11 130.3(4) . . ?
C13 C14 H14 123.0 . . ?
C14 C13 C9 122.4(3) . . ?
C14 C15 S2 109.7(3) . . ?
C14 C15 C16 128.0(4) . . ?
C15 C14 C13 114.0(4) . . ?
C15 C14 H14 123.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
C16 C15 S2 122.3(3) . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C18 S3 119.5(3) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 S3 C21 92.72(18) . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
C18 C19 C8 122.8(3) . . ?
C18 C19 C20 111.8(3) . . ?
C19 C18 S3 111.4(3) . . ?
C19 C18 C17 129.1(3) . . ?
C19 C20 H20 123.0 . . ?
C20 C19 C8 125.3(3) . . ?
C20 C21 S3 110.0(3) . . ?
C20 C21 C22 129.1(4) . . ?
C21 C20 C19 114.1(3) . . ?
C21 C20 H20 123.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
C22 C21 S3 120.9(3) . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 O1 Pt1 123.5(2) . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
C24 C25 H25 116.4 . . ?
C24 C25 C26 127.2(3) . . ?
C25 C24 C23 119.2(3) . . ?
C25 C26 C27 119.5(4) . . ?
C26 O2 Pt1 124.0(2) . . ?
C26 C25 H25 116.4 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?