Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2003

data_global

_publ_contact_author_email       YSASAKI@SCI.HOKUDAI.AC.JP
_publ_contact_author_name        'Yoichi Sasaki'
_journal_name_full               'Dalton Trans.'
_journal_coden_Cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
Y.Sasaki
O.Hatozaki
N.Oyama
H.Tannai
K.Tsuge

_publ_section_title              
;
Monodentate and bridging coordination of 2,5-dimercapto-1,3,4-thiadiazolate to 
a (2,2':6',2"-terpyridine)platinum(II) center
;

data_[Pt(tpy)(McMT)]PF6
_database_code_CSD               203194
#------------------------------------------------------------------------------
# CHEMICAL DATA 
_chemical_formula_sum            'C18 H14 F6 N5 P Pt S2 '
_chemical_formula_moiety         ?
_chemical_formula_weight         704.52
_chemical_melting_point          ?
#------------------------------------------------------------------------------
# CRYSTAL DATA 
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,-z
1/2+x,1/2-y,z
_cell_length_a                   11.269(4)
_cell_length_b                   16.431(5)
_cell_length_c                   11.7746(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.19(1)
_cell_angle_gamma                90
_cell_volume                     2178(1)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_exptl_crystal_size_rad          ?
_exptl_crystal_density_diffrn    2.148
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_absorpt_coefficient_mu    6.749
_exptl_absorpt_correction_type   
;
REQABA Empirical Absorption Correction, Version 1.1-03101998, Robert A. 
Jacobson, Molecular Structure Corp. 1996-1998'
;
_exptl_absorpt_correction_T_max  1.004773
_exptl_absorpt_correction_T_min  0.3877
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA 
_diffrn_radiation_type           'Mo K¥a'
_diffrn_radiation_wavelength     0.7107
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       ¥w
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11454
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_theta_max         27.10
_diffrn_measured_fraction_theta_max 0.9324
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_full 0.9324
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
#------------------------------------------------------------------------------
# REFINEMENT DATA 
_refine_special_details          
;
Refinement using reflections with F^2^ > 2.0 sigma(F^2^). The weighted 
R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are 
based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only 
for calculating R-factor (gt). In the final D-Fourier map, the maximum residual 
density ( 4.18 ¥A^3) was found in close proximity of Pt atom ( < 0.1¥A), 
presumably due to the crystal quality.
;
_reflns_number_total             4483
_reflns_number_gt                3995
_reflns_threshold_expression     F^2^>2.0¥s(F^2^)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1459
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         3995
_refine_ls_number_parameters     298
_refine_ls_goodness_of_fit_ref   2.198
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[¥s^2^(Fo^2^) + (0.03500(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_shift/su_max          0.0002
_refine_diff_density_max         4.18
_refine_diff_density_min         -3.20
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
F F 0.017 0.010
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
P P 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Pt Pt -1.703 8.390
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S S 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
#------------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt(1) Pt 0.31604(2) 0.06604(1) 0.05762(2) 0.0323(1) Uani 1.00 d . . .
S(1) S 0.1429(2) 0.0854(1) -0.0501(2) 0.0462(5) Uani 1.00 d . . .
S(2) S 0.1080(1) 0.1781(1) 0.1704(1) 0.0438(4) Uani 1.00 d . . .
P(1) P 0.1924(2) 0.1612(1) 0.5308(2) 0.0527(5) Uani 1.00 d . . .
F(1) F 0.2019(7) 0.2316(7) 0.4436(8) 0.137(4) Uani 1.00 d . . .
F(2) F 0.0697(8) 0.1961(7) 0.5662(8) 0.151(4) Uani 1.00 d . . .
F(3) F 0.1828(9) 0.0915(9) 0.617(1) 0.208(6) Uani 1.00 d . . .
F(4) F 0.313(1) 0.1246(9) 0.498(1) 0.183(6) Uani 1.00 d . . .
F(5) F 0.124(2) 0.1174(10) 0.437(1) 0.282(9) Uani 1.00 d . . .
F(6) F 0.262(1) 0.208(1) 0.621(1) 0.206(7) Uani 1.00 d . . .
N(1) N -0.0550(5) 0.1574(4) 0.0183(6) 0.049(2) Uani 1.00 d . . .
N(2) N -0.1055(6) 0.1995(5) 0.1041(6) 0.053(2) Uani 1.00 d . . .
N(3) N 0.2554(5) -0.0022(3) 0.1867(5) 0.040(1) Uani 1.00 d . . .
N(4) N 0.4622(6) 0.0536(4) 0.1506(6) 0.038(1) Uani 1.00 d . . .
N(5) N 0.4282(4) 0.1280(3) -0.0425(4) 0.033(1) Uani 1.00 d . . .
C(1) C 0.0550(5) 0.1406(4) 0.0424(6) 0.040(2) Uani 1.00 d . . .
C(2) C -0.0324(6) 0.2172(4) 0.1914(7) 0.045(2) Uani 1.00 d . . .
C(3) C -0.0681(7) 0.2588(6) 0.2956(8) 0.062(2) Uani 1.00 d . . .
C(4) C 0.1438(7) -0.0308(5) 0.1951(7) 0.052(2) Uani 1.00 d . . .
C(5) C 0.113(1) -0.0774(6) 0.291(1) 0.075(3) Uani 1.00 d . . .
C(6) C 0.196(1) -0.0929(7) 0.3719(8) 0.071(3) Uani 1.00 d . . .
C(7) C 0.312(1) -0.0664(5) 0.3621(9) 0.060(3) Uani 1.00 d . . .
C(8) C 0.3391(6) -0.0198(4) 0.2688(6) 0.043(2) Uani 1.00 d . . .
C(9) C 0.4585(7) 0.0130(4) 0.2480(6) 0.045(2) Uani 1.00 d . . .
C(10) C 0.5596(8) 0.0063(6) 0.3165(7) 0.060(2) Uani 1.00 d . . .
C(11) C 0.6641(9) 0.0424(7) 0.2806(9) 0.069(3) Uani 1.00 d . . .
C(12) C 0.6654(7) 0.0849(5) 0.1775(8) 0.054(2) Uani 1.00 d . . .
C(13) C 0.5609(5) 0.0902(4) 0.1127(6) 0.037(2) Uani 1.00 d . . .
C(14) C 0.5403(5) 0.1316(4) 0.0020(5) 0.037(1) Uani 1.00 d . . .
C(15) C 0.6297(6) 0.1717(5) -0.0531(7) 0.047(2) Uani 1.00 d . . .
C(16) C 0.6016(7) 0.2061(5) -0.1593(6) 0.048(2) Uani 1.00 d . . .
C(17) C 0.4883(8) 0.2028(5) -0.2063(6) 0.050(2) Uani 1.00 d . . .
C(18) C 0.4011(6) 0.1634(4) -0.1420(5) 0.039(2) Uani 1.00 d . . .
H(1) H -0.0011 0.2643 0.3464 0.0744 Uiso 1.00 calc . . .
H(2) H -0.0987 0.3111 0.2767 0.0744 Uiso 1.00 calc . . .
H(3) H -0.1276 0.2277 0.3307 0.0744 Uiso 1.00 calc . . .
H(4) H 0.0858 -0.0197 0.1365 0.0621 Uiso 1.00 calc . . .
H(5) H 0.0339 -0.0971 0.2980 0.0903 Uiso 1.00 calc . . .
H(6) H 0.1752 -0.1227 0.4374 0.0858 Uiso 1.00 calc . . .
H(7) H 0.3717 -0.0800 0.4182 0.0722 Uiso 1.00 calc . . .
H(8) H 0.5585 -0.0222 0.3866 0.0723 Uiso 1.00 calc . . .
H(9) H 0.7349 0.0381 0.3266 0.0833 Uiso 1.00 calc . . .
H(10) H 0.7363 0.1095 0.1528 0.0648 Uiso 1.00 calc . . .
H(11) H 0.7076 0.1757 -0.0198 0.0569 Uiso 1.00 calc . . .
H(12) H 0.6621 0.2324 -0.1998 0.0581 Uiso 1.00 calc . . .
H(13) H 0.4691 0.2258 -0.2786 0.0595 Uiso 1.00 calc . . .
H(14) H 0.3212 0.1622 -0.1707 0.0469 Uiso 1.00 calc . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pt(1) 0.0285(2) 0.0343(2) 0.0346(2) -0.00111(7) 0.0057(1) -0.00270(7)
S(1) 0.0332(10) 0.067(1) 0.0385(9) -0.0024(8) 0.0011(7) -0.0063(8)
S(2) 0.0301(8) 0.063(1) 0.0387(8) 0.0068(7) 0.0003(6) -0.0050(7)
P(1) 0.056(1) 0.068(1) 0.0353(9) 0.0043(9) 0.0048(8) 0.0043(8)
F(1) 0.105(6) 0.152(9) 0.156(9) 0.028(5) 0.045(6) 0.095(7)
F(2) 0.104(6) 0.21(1) 0.144(7) 0.066(6) 0.066(5) 0.085(7)
F(3) 0.113(7) 0.24(1) 0.27(1) 0.024(8) 0.018(8) 0.21(1)
F(4) 0.170(10) 0.24(2) 0.143(9) 0.13(1) 0.072(7) 0.060(9)
F(5) 0.45(3) 0.15(1) 0.23(1) 0.01(2) -0.21(2) -0.08(1)
F(6) 0.22(1) 0.21(2) 0.18(1) -0.01(1) -0.10(1) -0.05(1)
N(1) 0.025(3) 0.063(4) 0.058(4) 0.000(2) 0.001(2) 0.004(3)
N(2) 0.030(3) 0.075(5) 0.053(4) 0.006(3) 0.003(3) 0.009(3)
N(3) 0.042(3) 0.034(2) 0.044(3) -0.003(2) 0.005(2) -0.002(2)
N(4) 0.037(3) 0.038(3) 0.038(3) 0.004(2) 0.000(2) -0.003(2)
N(5) 0.031(2) 0.037(2) 0.031(2) 0.001(2) 0.005(2) -0.001(2)
C(1) 0.029(3) 0.049(3) 0.042(3) -0.005(2) 0.001(2) 0.010(3)
C(2) 0.031(3) 0.046(4) 0.057(4) 0.001(3) 0.002(3) 0.008(3)
C(3) 0.053(4) 0.066(5) 0.068(5) 0.017(4) 0.022(4) 0.006(4)
C(4) 0.050(4) 0.053(4) 0.054(4) -0.008(3) 0.018(3) 0.000(3)
C(5) 0.089(8) 0.064(5) 0.076(7) -0.023(5) 0.035(6) -0.004(5)
C(6) 0.097(7) 0.071(6) 0.048(4) -0.016(5) 0.024(5) 0.024(4)
C(7) 0.081(7) 0.048(5) 0.053(5) -0.001(4) 0.010(5) 0.004(3)
C(8) 0.050(4) 0.037(3) 0.042(3) 0.000(3) 0.011(3) -0.002(3)
C(9) 0.057(4) 0.037(3) 0.042(3) 0.005(3) 0.000(3) -0.003(3)
C(10) 0.064(5) 0.062(5) 0.053(4) 0.008(4) -0.008(4) 0.004(4)
C(11) 0.051(5) 0.078(6) 0.077(6) -0.002(5) -0.028(5) 0.020(5)
C(12) 0.043(4) 0.054(4) 0.064(5) 0.001(3) -0.012(4) 0.008(4)
C(13) 0.029(3) 0.039(3) 0.044(3) 0.002(2) 0.003(2) -0.004(3)
C(14) 0.037(3) 0.034(3) 0.040(3) -0.001(2) 0.004(2) -0.006(2)
C(15) 0.030(3) 0.057(4) 0.056(4) 0.006(3) 0.007(3) -0.003(3)
C(16) 0.045(4) 0.053(4) 0.048(4) -0.015(3) 0.015(3) -0.008(3)
C(17) 0.058(5) 0.054(4) 0.038(3) 0.002(3) 0.014(3) 0.003(3)
C(18) 0.040(3) 0.045(3) 0.033(3) 0.001(3) 0.003(2) -0.007(3)
#------------------------------------------------------------------------------
_computing_data_collection       .
_computing_cell_refinement       .
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_structure_solution    MULTAN88
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_molecular_graphics    ?
#------------------------------------------------------------------------------
_geom_special_details            
;
?
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt(1) S(1) 2.308(2) . . yes
Pt(1) N(3) 2.028(5) . . yes
Pt(1) N(4) 1.954(7) . . yes
Pt(1) N(5) 2.035(5) . . yes
S(1) C(1) 1.752(7) . . yes
S(2) C(1) 1.714(7) . . yes
S(2) C(2) 1.734(7) . . yes
P(1) F(1) 1.554(8) . . yes
P(1) F(2) 1.569(8) . . yes
P(1) F(3) 1.534(8) . . yes
P(1) F(4) 1.548(9) . . yes
P(1) F(5) 1.51(1) . . yes
P(1) F(6) 1.50(1) . . yes
N(1) N(2) 1.366(10) . . yes
N(1) C(1) 1.291(8) . . yes
N(2) C(2) 1.33(1) . . yes
N(3) C(4) 1.349(9) . . yes
N(3) C(8) 1.356(9) . . yes
N(4) C(9) 1.329(10) . . yes
N(4) C(13) 1.355(9) . . yes
N(5) C(14) 1.350(8) . . yes
N(5) C(18) 1.333(8) . . yes
C(2) C(3) 1.47(1) . . yes
C(3) H(1) 0.950 . . no
C(3) H(2) 0.950 . . no
C(3) H(3) 0.950 . . no
C(4) C(5) 1.42(1) . . yes
C(4) H(4) 0.950 . . no
C(5) C(6) 1.33(2) . . yes
C(5) H(5) 0.950 . . no
C(6) C(7) 1.39(2) . . yes
C(6) H(6) 0.950 . . no
C(7) C(8) 1.38(1) . . yes
C(7) H(7) 0.950 . . no
C(8) C(9) 1.48(1) . . yes
C(9) C(10) 1.37(1) . . yes
C(10) C(11) 1.40(1) . . yes
C(10) H(8) 0.950 . . no
C(11) C(12) 1.40(1) . . yes
C(11) H(9) 0.950 . . no
C(12) C(13) 1.38(1) . . yes
C(12) H(10) 0.950 . . no
C(13) C(14) 1.481(9) . . yes
C(14) C(15) 1.386(10) . . yes
C(15) C(16) 1.40(1) . . yes
C(15) H(11) 0.950 . . no
C(16) C(17) 1.37(1) . . yes
C(16) H(12) 0.950 . . no
C(17) C(18) 1.42(1) . . yes
C(17) H(13) 0.950 . . no
C(18) H(14) 0.950 . . no
#------------------------------------------------------------------------------
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S(1) Pt(1) N(3) 100.7(2) . . . yes
S(1) Pt(1) N(4) 178.0(2) . . . yes
S(1) Pt(1) N(5) 98.3(1) . . . yes
N(3) Pt(1) N(4) 79.8(3) . . . yes
N(3) Pt(1) N(5) 161.0(2) . . . yes
N(4) Pt(1) N(5) 81.3(2) . . . yes
Pt(1) S(1) C(1) 102.4(2) . . . yes
C(1) S(2) C(2) 88.3(3) . . . yes
F(1) P(1) F(2) 89.3(5) . . . yes
F(1) P(1) F(3) 179.8(8) . . . yes
F(1) P(1) F(4) 92.4(6) . . . yes
F(1) P(1) F(5) 85.1(8) . . . yes
F(1) P(1) F(6) 92.2(9) . . . yes
F(2) P(1) F(3) 90.7(6) . . . yes
F(2) P(1) F(4) 178.3(6) . . . yes
F(2) P(1) F(5) 86(1) . . . yes
F(2) P(1) F(6) 94.0(8) . . . yes
F(3) P(1) F(4) 87.6(7) . . . yes
F(3) P(1) F(5) 94(1) . . . yes
F(3) P(1) F(6) 88.0(9) . . . yes
F(4) P(1) F(5) 93(1) . . . yes
F(4) P(1) F(6) 86.2(9) . . . yes
F(5) P(1) F(6) 177(1) . . . yes
N(2) N(1) C(1) 111.7(6) . . . yes
N(1) N(2) C(2) 114.8(6) . . . yes
Pt(1) N(3) C(4) 126.1(5) . . . yes
Pt(1) N(3) C(8) 114.0(4) . . . yes
C(4) N(3) C(8) 119.9(6) . . . yes
Pt(1) N(4) C(9) 118.9(6) . . . yes
Pt(1) N(4) C(13) 117.0(5) . . . yes
C(9) N(4) C(13) 124.1(7) . . . yes
Pt(1) N(5) C(14) 112.9(4) . . . yes
Pt(1) N(5) C(18) 126.9(4) . . . yes
C(14) N(5) C(18) 120.2(5) . . . yes
S(1) C(1) S(2) 123.1(4) . . . yes
S(1) C(1) N(1) 122.3(6) . . . yes
S(2) C(1) N(1) 114.5(6) . . . yes
S(2) C(2) N(2) 110.6(6) . . . yes
S(2) C(2) C(3) 124.8(6) . . . yes
N(2) C(2) C(3) 124.5(7) . . . yes
C(2) C(3) H(1) 109.5 . . . no
C(2) C(3) H(2) 109.5 . . . no
C(2) C(3) H(3) 109.5 . . . no
H(1) C(3) H(2) 109.5 . . . no
H(1) C(3) H(3) 109.5 . . . no
H(2) C(3) H(3) 109.5 . . . no
N(3) C(4) C(5) 120.3(9) . . . yes
N(3) C(4) H(4) 119.8 . . . no
C(5) C(4) H(4) 119.8 . . . no
C(4) C(5) C(6) 118(1) . . . yes
C(4) C(5) H(5) 120.6 . . . no
C(6) C(5) H(5) 120.6 . . . no
C(5) C(6) C(7) 121.4(8) . . . yes
C(5) C(6) H(6) 119.3 . . . no
C(7) C(6) H(6) 119.3 . . . no
C(6) C(7) C(8) 118.4(10) . . . yes
C(6) C(7) H(7) 120.8 . . . no
C(8) C(7) H(7) 120.8 . . . no
N(3) C(8) C(7) 121.1(8) . . . yes
N(3) C(8) C(9) 114.7(6) . . . yes
C(7) C(8) C(9) 124.2(8) . . . yes
N(4) C(9) C(8) 112.6(7) . . . yes
N(4) C(9) C(10) 119.6(8) . . . yes
C(8) C(9) C(10) 127.8(7) . . . yes
C(9) C(10) C(11) 118.5(8) . . . yes
C(9) C(10) H(8) 120.7 . . . no
C(11) C(10) H(8) 120.7 . . . no
C(10) C(11) C(12) 120.7(8) . . . yes
C(10) C(11) H(9) 119.6 . . . no
C(12) C(11) H(9) 119.6 . . . no
C(11) C(12) C(13) 118.1(8) . . . yes
C(11) C(12) H(10) 120.9 . . . no
C(13) C(12) H(10) 120.9 . . . no
N(4) C(13) C(12) 119.0(7) . . . yes
N(4) C(13) C(14) 113.0(6) . . . yes
C(12) C(13) C(14) 128.0(6) . . . yes
N(5) C(14) C(13) 115.8(5) . . . yes
N(5) C(14) C(15) 121.6(6) . . . yes
C(13) C(14) C(15) 122.6(6) . . . yes
C(14) C(15) C(16) 117.9(6) . . . yes
C(14) C(15) H(11) 121.1 . . . no
C(16) C(15) H(11) 121.1 . . . no
C(15) C(16) C(17) 121.3(6) . . . yes
C(15) C(16) H(12) 119.4 . . . no
C(17) C(16) H(12) 119.4 . . . no
C(16) C(17) C(18) 117.1(7) . . . yes
C(16) C(17) H(13) 121.4 . . . no
C(18) C(17) H(13) 121.4 . . . no
N(5) C(18) C(17) 121.8(7) . . . yes
N(5) C(18) H(14) 119.1 . . . no
C(17) C(18) H(14) 119.1 . . . no
#------------------------------------------------------------------------------

#------------------------------------------------------------------------------
#------------------------------------------------------------------------------
#===END

data_[Pt(tpy)(DMcTH)]PF6
_database_code_CSD               203195
#------------------------------------------------------------------------------
# CHEMICAL DATA 
_chemical_formula_sum            'C17 H12 F6 N5 P Pt S3 '
_chemical_formula_moiety         ?
_chemical_formula_weight         722.55
_chemical_melting_point          ?
#------------------------------------------------------------------------------
# CRYSTAL DATA 
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
_cell_length_a                   10.771(2)
_cell_length_b                   11.599(3)
_cell_length_c                   9.660(1)
_cell_angle_alpha                99.05(1)
_cell_angle_beta                 112.839(5)
_cell_angle_gamma                104.803(7)
_cell_volume                     1029.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8260
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    107
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            unknown
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_crystal_size_rad          ?
_exptl_crystal_density_diffrn    2.330
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_absorpt_coefficient_mu    7.239
_exptl_absorpt_correction_type   numabs
_exptl_absorpt_process_details   '(Higashi, 1998)'
_exptl_absorpt_correction_T_min  0.217
_exptl_absorpt_correction_T_max  0.798
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA 
_diffrn_radiation_type           'Mo K¥a'
_diffrn_radiation_wavelength     0.7107
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ¥w
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4476
_diffrn_reflns_av_R_equivalents  0.078
_diffrn_reflns_theta_max         27.48
_diffrn_measured_fraction_theta_max 0.9515
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.9515
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
#------------------------------------------------------------------------------
# REFINEMENT DATA 
_refine_special_details          
;
Refinement using reflections with F^2^ > 2.0 sigma(F^2^). The weighted 
R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are 
based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only 
for calculating R-factor (gt). In the final D-Fourier map, the maximum 
residual density ( 3.48 ¥A^3) was found in proximity of Pt atom ( 0.72 ¥A), 
presumably due to the crystal quality and to Pt being a heavy metal atom.
;
_reflns_number_total             4476
_reflns_number_gt                3985
_reflns_threshold_expression     F^2^>2.0¥s(F^2^)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1429
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         3985
_refine_ls_number_parameters     298
_refine_ls_goodness_of_fit_ref   2.559
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[¥s^2^(Fo^2^) + (0.03500(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_shift/su_max          0.0001
_refine_diff_density_max         3.48
_refine_diff_density_min         -3.31
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Pt Pt -1.703 8.390
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S S 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
P P 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
F F 0.017 0.010
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
#------------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt(1) Pt 0.21477(4) 0.15763(4) 0.16970(4) 0.0202(1) Uani 1.00 d . . .
S(1) S 0.4407(3) 0.1669(2) 0.1981(3) 0.0232(6) Uani 1.00 d . . .
S(2) S 0.7349(3) 0.3617(2) 0.3554(3) 0.0250(6) Uani 1.00 d . . .
S(3) S 0.9242(3) 0.6214(3) 0.5783(3) 0.0284(7) Uani 1.00 d . . .
P(1) P 0.5173(3) -0.2655(3) 0.2476(4) 0.0275(7) Uani 1.00 d . . .
F(1) F 0.4512(8) -0.2807(7) 0.0627(8) 0.035(2) Uani 1.00 d . . .
F(2) F 0.4977(9) -0.1339(7) 0.2786(10) 0.047(2) Uani 1.00 d . . .
F(3) F 0.3584(7) -0.3323(8) 0.2268(10) 0.046(2) Uani 1.00 d . . .
F(4) F 0.5837(9) -0.2520(7) 0.4311(9) 0.044(2) Uani 1.00 d . . .
F(5) F 0.5353(8) -0.3976(7) 0.2153(9) 0.040(2) Uani 1.00 d . . .
F(6) F 0.6755(7) -0.1991(7) 0.264(1) 0.045(2) Uani 1.00 d . . .
N(1) N 0.5228(9) 0.3998(8) 0.3884(10) 0.022(2) Uani 1.00 d . . .
N(2) N 0.6440(10) 0.5014(9) 0.479(1) 0.027(2) Uani 1.00 d . . .
N(3) N 0.1800(9) 0.2793(7) 0.0432(10) 0.021(2) Uani 1.00 d . . .
N(4) N 0.0192(8) 0.1388(7) 0.1343(9) 0.019(2) Uani 1.00 d . . .
N(5) N 0.1882(8) 0.0297(8) 0.2836(10) 0.021(2) Uani 1.00 d . . .
C(1) C 0.555(1) 0.3168(9) 0.321(1) 0.021(2) Uani 1.00 d . . .
C(2) C 0.769(1) 0.5072(10) 0.482(1) 0.022(2) Uani 1.00 d . . .
C(3) C 0.267(1) 0.348(1) -0.005(1) 0.028(3) Uani 1.00 d . . .
C(4) C 0.226(1) 0.425(1) -0.096(2) 0.032(3) Uani 1.00 d . . .
C(5) C 0.091(1) 0.4315(10) -0.141(1) 0.028(3) Uani 1.00 d . . .
C(6) C -0.002(1) 0.363(1) -0.091(1) 0.028(3) Uani 1.00 d . . .
C(7) C 0.043(1) 0.286(1) -0.002(1) 0.025(3) Uani 1.00 d . . .
C(8) C -0.047(1) 0.2064(10) 0.054(1) 0.025(3) Uani 1.00 d . . .
C(9) C -0.187(1) 0.195(1) 0.027(1) 0.032(3) Uani 1.00 d . . .
C(10) C -0.253(1) 0.114(1) 0.090(1) 0.027(3) Uani 1.00 d . . .
C(11) C -0.182(1) 0.045(1) 0.175(1) 0.030(3) Uani 1.00 d . . .
C(12) C -0.042(1) 0.0584(10) 0.199(1) 0.025(3) Uani 1.00 d . . .
C(13) C 0.052(1) -0.004(1) 0.281(1) 0.026(3) Uani 1.00 d . . .
C(14) C 0.016(1) -0.0914(10) 0.355(1) 0.025(3) Uani 1.00 d . . .
C(15) C 0.111(1) -0.147(1) 0.429(1) 0.029(3) Uani 1.00 d . . .
C(16) C 0.247(1) -0.112(1) 0.435(1) 0.029(3) Uani 1.00 d . . .
C(17) C 0.281(1) -0.022(1) 0.360(1) 0.028(3) Uani 1.00 d . . .
H(1) H 0.6382 0.5696 0.5425 0.0324 Uiso 1.00 calc . . .
H(2) H 0.3602 0.3440 0.0254 0.0339 Uiso 1.00 calc . . .
H(3) H 0.2902 0.4724 -0.1281 0.0380 Uiso 1.00 calc . . .
H(4) H 0.0608 0.4828 -0.2049 0.0334 Uiso 1.00 calc . . .
H(5) H -0.0938 0.3694 -0.1183 0.0339 Uiso 1.00 calc . . .
H(6) H -0.2357 0.2411 -0.0325 0.0379 Uiso 1.00 calc . . .
H(7) H -0.3478 0.1057 0.0752 0.0323 Uiso 1.00 calc . . .
H(8) H -0.2283 -0.0112 0.2158 0.0361 Uiso 1.00 calc . . .
H(9) H -0.0754 -0.1129 0.3545 0.0299 Uiso 1.00 calc . . .
H(10) H 0.0838 -0.2089 0.4762 0.0349 Uiso 1.00 calc . . .
H(11) H 0.3149 -0.1473 0.4880 0.0351 Uiso 1.00 calc . . .
H(12) H 0.3739 0.0033 0.3651 0.0333 Uiso 1.00 calc . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pt(1) 0.0164(2) 0.0216(2) 0.0216(2) 0.0072(1) 0.0081(1) 0.0041(1)
S(1) 0.019(1) 0.023(1) 0.028(1) 0.0074(10) 0.0114(10) 0.004(1)
S(2) 0.017(1) 0.027(1) 0.029(1) 0.008(1) 0.011(1) 0.003(1)
S(3) 0.019(1) 0.027(1) 0.032(1) 0.005(1) 0.010(1) 0.001(1)
P(1) 0.024(1) 0.032(2) 0.030(1) 0.012(1) 0.013(1) 0.011(1)
F(1) 0.041(4) 0.049(4) 0.026(3) 0.023(3) 0.017(3) 0.017(3)
F(2) 0.048(5) 0.039(4) 0.049(5) 0.022(4) 0.014(4) 0.009(4)
F(3) 0.025(4) 0.064(5) 0.050(5) 0.010(3) 0.019(3) 0.022(4)
F(4) 0.050(4) 0.045(4) 0.027(4) 0.016(4) 0.010(3) 0.008(3)
F(5) 0.040(4) 0.035(4) 0.042(4) 0.018(3) 0.014(3) 0.011(3)
F(6) 0.022(3) 0.044(4) 0.068(5) 0.007(3) 0.020(4) 0.021(4)
N(1) 0.016(4) 0.021(4) 0.022(4) 0.004(3) 0.006(3) -0.001(3)
N(2) 0.026(5) 0.028(5) 0.026(5) 0.010(4) 0.012(4) 0.002(4)
N(3) 0.020(4) 0.016(4) 0.020(4) 0.007(3) 0.007(3) -0.006(3)
N(4) 0.008(3) 0.017(4) 0.019(4) 0.001(3) 0.000(3) -0.010(3)
N(5) 0.011(4) 0.017(4) 0.020(4) 0.005(3) -0.004(3) -0.004(3)
C(1) 0.017(4) 0.026(5) 0.024(5) 0.011(4) 0.012(4) 0.005(4)
C(2) 0.023(5) 0.028(5) 0.010(4) 0.007(4) 0.007(4) -0.003(4)
C(3) 0.026(5) 0.029(6) 0.024(5) 0.008(5) 0.011(4) 0.000(4)
C(4) 0.026(6) 0.031(6) 0.042(7) 0.010(5) 0.018(5) 0.014(5)
C(5) 0.027(5) 0.020(5) 0.029(6) 0.013(4) 0.005(4) 0.003(4)
C(6) 0.026(5) 0.026(6) 0.036(6) 0.013(5) 0.015(5) 0.011(5)
C(7) 0.022(5) 0.031(6) 0.024(5) 0.011(4) 0.011(4) 0.010(4)
C(8) 0.029(5) 0.026(5) 0.025(5) 0.013(4) 0.016(4) 0.002(4)
C(9) 0.023(5) 0.040(7) 0.038(6) 0.021(5) 0.014(5) 0.012(5)
C(10) 0.019(5) 0.027(6) 0.022(5) 0.004(4) 0.003(4) -0.003(4)
C(11) 0.028(6) 0.033(6) 0.029(6) 0.007(5) 0.019(5) 0.000(5)
C(12) 0.033(6) 0.022(5) 0.019(5) 0.000(4) 0.018(4) 0.002(4)
C(13) 0.019(5) 0.025(5) 0.022(5) 0.005(4) 0.004(4) -0.004(4)
C(14) 0.025(5) 0.025(5) 0.025(5) 0.003(4) 0.015(4) 0.006(4)
C(15) 0.036(6) 0.031(6) 0.027(6) 0.008(5) 0.021(5) 0.013(5)
C(16) 0.029(6) 0.025(6) 0.029(6) 0.009(5) 0.006(5) 0.009(5)
C(17) 0.029(5) 0.023(5) 0.020(5) 0.005(4) 0.005(4) 0.000(4)
#------------------------------------------------------------------------------
_computing_data_collection       PROCESS
_computing_cell_refinement       PROCESS
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_structure_solution    SAPI91
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_molecular_graphics    ?
#------------------------------------------------------------------------------
_geom_special_details            
;
?
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt(1) S(1) 2.313(2) . . yes
Pt(1) N(3) 2.020(9) . . yes
Pt(1) N(4) 1.945(7) . . yes
Pt(1) N(5) 2.009(9) . . yes
S(1) C(1) 1.75(1) . . yes
S(2) C(1) 1.746(9) . . yes
S(2) C(2) 1.778(10) . . yes
S(3) C(2) 1.64(1) . . yes
P(1) F(1) 1.605(7) . . yes
P(1) F(2) 1.591(7) . . yes
P(1) F(3) 1.605(7) . . yes
P(1) F(4) 1.597(8) . . yes
P(1) F(5) 1.592(7) . . yes
P(1) F(6) 1.612(7) . . yes
N(1) N(2) 1.36(1) . . yes
N(1) C(1) 1.28(1) . . yes
N(2) C(2) 1.33(1) . . yes
N(2) H(1) 0.950 . . no
N(3) C(3) 1.34(1) . . yes
N(3) C(7) 1.39(1) . . yes
N(4) C(8) 1.33(1) . . yes
N(4) C(12) 1.37(1) . . yes
N(5) C(13) 1.41(1) . . yes
N(5) C(17) 1.33(1) . . yes
C(3) C(4) 1.38(2) . . yes
C(3) H(2) 0.950 . . no
C(4) C(5) 1.37(1) . . yes
C(4) H(3) 0.950 . . no
C(5) C(6) 1.39(2) . . yes
C(5) H(4) 0.950 . . no
C(6) C(7) 1.39(1) . . yes
C(6) H(5) 0.950 . . no
C(7) C(8) 1.48(1) . . yes
C(8) C(9) 1.40(1) . . yes
C(9) C(10) 1.39(2) . . yes
C(9) H(6) 0.950 . . no
C(10) C(11) 1.39(2) . . yes
C(10) H(7) 0.950 . . no
C(11) C(12) 1.39(1) . . yes
C(11) H(8) 0.950 . . no
C(12) C(13) 1.45(2) . . yes
C(13) C(14) 1.39(2) . . yes
C(14) C(15) 1.37(2) . . yes
C(14) H(9) 0.950 . . no
C(15) C(16) 1.39(2) . . yes
C(15) H(10) 0.950 . . no
C(16) C(17) 1.41(2) . . yes
C(16) H(11) 0.950 . . no
C(17) H(12) 0.950 . . no
#------------------------------------------------------------------------------
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S(1) Pt(1) N(3) 100.0(2) . . . yes
S(1) Pt(1) N(4) 176.0(2) . . . yes
S(1) Pt(1) N(5) 97.3(2) . . . yes
N(3) Pt(1) N(4) 80.9(4) . . . yes
N(3) Pt(1) N(5) 162.7(3) . . . yes
N(4) Pt(1) N(5) 81.8(3) . . . yes
Pt(1) S(1) C(1) 105.2(3) . . . yes
C(1) S(2) C(2) 89.4(5) . . . yes
F(1) P(1) F(2) 90.3(4) . . . yes
F(1) P(1) F(3) 89.3(4) . . . yes
F(1) P(1) F(4) 179.2(4) . . . yes
F(1) P(1) F(5) 89.3(4) . . . yes
F(1) P(1) F(6) 89.5(4) . . . yes
F(2) P(1) F(3) 89.8(4) . . . yes
F(2) P(1) F(4) 90.5(4) . . . yes
F(2) P(1) F(5) 179.5(4) . . . yes
F(2) P(1) F(6) 90.4(4) . . . yes
F(3) P(1) F(4) 90.8(4) . . . yes
F(3) P(1) F(5) 89.9(4) . . . yes
F(3) P(1) F(6) 178.8(5) . . . yes
F(4) P(1) F(5) 89.8(4) . . . yes
F(4) P(1) F(6) 90.4(5) . . . yes
F(5) P(1) F(6) 90.0(4) . . . yes
N(2) N(1) C(1) 109.1(8) . . . yes
N(1) N(2) C(2) 121.6(8) . . . yes
N(1) N(2) H(1) 119.2 . . . no
C(2) N(2) H(1) 119.2 . . . no
Pt(1) N(3) C(3) 129.3(7) . . . yes
Pt(1) N(3) C(7) 112.5(7) . . . yes
C(3) N(3) C(7) 118.1(9) . . . yes
Pt(1) N(4) C(8) 119.1(7) . . . yes
Pt(1) N(4) C(12) 117.7(7) . . . yes
C(8) N(4) C(12) 123.1(9) . . . yes
Pt(1) N(5) C(13) 112.2(6) . . . yes
Pt(1) N(5) C(17) 129.0(8) . . . yes
C(13) N(5) C(17) 118.8(10) . . . yes
S(1) C(1) S(2) 117.9(5) . . . yes
S(1) C(1) N(1) 127.3(8) . . . yes
S(2) C(1) N(1) 114.8(8) . . . yes
S(2) C(2) S(3) 126.2(6) . . . yes
S(2) C(2) N(2) 104.9(7) . . . yes
S(3) C(2) N(2) 128.9(7) . . . yes
N(3) C(3) C(4) 122.8(10) . . . yes
N(3) C(3) H(2) 118.6 . . . no
C(4) C(3) H(2) 118.6 . . . no
C(3) C(4) C(5) 119(1) . . . yes
C(3) C(4) H(3) 120.4 . . . no
C(5) C(4) H(3) 120.4 . . . no
C(4) C(5) C(6) 119(1) . . . yes
C(4) C(5) H(4) 120.0 . . . no
C(6) C(5) H(4) 120.0 . . . no
C(5) C(6) C(7) 118.9(9) . . . yes
C(5) C(6) H(5) 120.6 . . . no
C(7) C(6) H(5) 120.5 . . . no
N(3) C(7) C(6) 121.1(10) . . . yes
N(3) C(7) C(8) 115.0(9) . . . yes
C(6) C(7) C(8) 123.9(9) . . . yes
N(4) C(8) C(7) 112.4(9) . . . yes
N(4) C(8) C(9) 120(1) . . . yes
C(7) C(8) C(9) 127.2(10) . . . yes
C(8) C(9) C(10) 118(1) . . . yes
C(8) C(9) H(6) 121.0 . . . no
C(10) C(9) H(6) 121.0 . . . no
C(9) C(10) C(11) 120.5(10) . . . yes
C(9) C(10) H(7) 119.7 . . . no
C(11) C(10) H(7) 119.7 . . . no
C(10) C(11) C(12) 119(1) . . . yes
C(10) C(11) H(8) 120.0 . . . no
C(12) C(11) H(8) 120.0 . . . no
N(4) C(12) C(11) 117.9(10) . . . yes
N(4) C(12) C(13) 112.2(9) . . . yes
C(11) C(12) C(13) 129(1) . . . yes
N(5) C(13) C(12) 116.0(10) . . . yes
N(5) C(13) C(14) 119.7(9) . . . yes
C(12) C(13) C(14) 124.3(10) . . . yes
C(13) C(14) C(15) 121.0(10) . . . yes
C(13) C(14) H(9) 119.5 . . . no
C(15) C(14) H(9) 119.5 . . . no
C(14) C(15) C(16) 119.2(10) . . . yes
C(14) C(15) H(10) 120.4 . . . no
C(16) C(15) H(10) 120.4 . . . no
C(15) C(16) C(17) 118.5(10) . . . yes
C(15) C(16) H(11) 120.8 . . . no
C(17) C(16) H(11) 120.7 . . . no
N(5) C(17) C(16) 122(1) . . . yes
N(5) C(17) H(12) 118.6 . . . no
C(16) C(17) H(12) 118.6 . . . no
#------------------------------------------------------------------------------

#------------------------------------------------------------------------------
#------------------------------------------------------------------------------
#===END

data_[{Pt(tpy)}2DMcT](PF6)2
_database_code_CSD               203196
#------------------------------------------------------------------------------
# CHEMICAL DATA 
_chemical_formula_sum            'C38 H34 F12 N8 O2 P2 Pt2 S3 '
_chemical_formula_moiety         ?
_chemical_formula_weight         1411.03
_chemical_melting_point          ?
#------------------------------------------------------------------------------
# CRYSTAL DATA 
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
_cell_length_a                   5.800(2)
_cell_length_b                   13.071(1)
_cell_length_c                   14.879(3)
_cell_angle_alpha                94.517(5)
_cell_angle_beta                 91.111(2)
_cell_angle_gamma                97.789(2)
_cell_volume                     1113.7(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5257
_cell_measurement_theta_min      2.0043
_cell_measurement_theta_max      27.1016
_cell_measurement_temperature    120
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            'red orange'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_size_rad          ?
_exptl_crystal_density_diffrn    2.104
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_absorpt_coefficient_mu    6.558
_exptl_absorpt_correction_type   
;
REQABA Empirical Absorption Correction, Version 1.1-03101998, Robert A. 
Jacobson, Molecular Structure Corp. 1996-1998'
;
_exptl_absorpt_correction_T_max  1.0022
_exptl_absorpt_correction_T_min  0.5719
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA 
_diffrn_radiation_type           'Mo K¥a'
_diffrn_radiation_wavelength     0.7107
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       ¥w
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7727
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_theta_max         27.10
_diffrn_measured_fraction_theta_max 0.9315
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_full 0.9315
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       14
#------------------------------------------------------------------------------
# REFINEMENT DATA 
_refine_special_details          
;
Refinement using reflections with F^2^ > 2.0 sigma(F^2^). The weighted 
R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are 
based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only 
for calculating R-factor (gt).
;
_reflns_number_total             4567
_reflns_number_gt                4058
_reflns_threshold_expression     F^2^>2.0¥s(F^2^)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0269
_refine_ls_wR_factor_ref         0.0527
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         4058
_refine_ls_number_parameters     325
_refine_ls_goodness_of_fit_ref   1.786
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[¥s^2^(Fo^2^) + (0.01000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_shift/su_max          0.0001
_refine_diff_density_max         1.68
_refine_diff_density_min         -1.02
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pt Pt -1.703 8.390
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S S 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
P P 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
F F 0.017 0.010
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
#------------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt(1) Pt -0.02800(3) -0.15195(1) -0.24851(1) 0.02518(5) Uani 1.00 d . . .
S(1) S 0.1748(3) 0.00026(9) -0.1825(1) 0.0493(4) Uani 1.00 d . . .
S(2) S -0.0958(6) -0.0523(2) -0.0303(2) 0.0305(7) Uani 0.50 d P . .
P(1) P 0.1009(2) 0.26854(8) -0.39860(9) 0.0318(3) Uani 1.00 d . . .
F(1) F 0.0486(6) 0.3322(3) -0.4820(3) 0.061(1) Uani 1.00 d . . .
F(2) F -0.1702(5) 0.2498(3) -0.3814(3) 0.0565(10) Uani 1.00 d . . .
F(3) F 0.0771(6) 0.1646(2) -0.4644(3) 0.063(1) Uani 1.00 d . . .
F(4) F 0.1514(5) 0.2024(3) -0.3167(2) 0.057(1) Uani 1.00 d . . .
F(5) F 0.3711(4) 0.2878(2) -0.4179(2) 0.0468(9) Uani 1.00 d . . .
F(6) F 0.1262(6) 0.3711(2) -0.3328(3) 0.067(1) Uani 1.00 d . . .
O(1) O 0.7304(9) 0.4170(4) -0.1027(3) 0.074(2) Uani 1.00 d . . .
N(1) N 0.259(2) 0.0852(7) -0.0255(6) 0.045(2) Uani 0.50 d P . .
N(2) N 0.177(2) 0.0875(8) 0.0620(7) 0.043(3) Uani 0.50 d P . .
N(3) N -0.2746(6) -0.0934(3) -0.3178(2) 0.0258(9) Uani 1.00 d . . .
N(4) N -0.2003(6) -0.2826(3) -0.3040(2) 0.0259(9) Uani 1.00 d . . .
N(5) N 0.1630(6) -0.2522(3) -0.1954(2) 0.0281(10) Uani 1.00 d . . .
C(1) C 0.137(2) 0.0163(6) -0.0803(6) 0.021(2) Uani 0.50 d P . .
C(2) C -0.006(2) 0.0210(8) 0.0695(7) 0.024(2) Uani 0.50 d P . .
C(3) C -0.3035(8) 0.0062(3) -0.3217(3) 0.032(1) Uani 1.00 d . . .
C(4) C -0.4884(9) 0.0356(4) -0.3687(3) 0.036(1) Uani 1.00 d . . .
C(5) C -0.6488(8) -0.0396(4) -0.4124(3) 0.035(1) Uani 1.00 d . . .
C(6) C -0.6210(8) -0.1427(3) -0.4112(3) 0.032(1) Uani 1.00 d . . .
C(7) C -0.4337(7) -0.1686(3) -0.3640(3) 0.027(1) Uani 1.00 d . . .
C(8) C -0.3883(8) -0.2759(3) -0.3563(3) 0.030(1) Uani 1.00 d . . .
C(9) C -0.5119(8) -0.3676(4) -0.3950(3) 0.035(1) Uani 1.00 d . . .
C(10) C -0.4389(9) -0.4602(3) -0.3776(4) 0.038(1) Uani 1.00 d . . .
C(11) C -0.2467(9) -0.4637(3) -0.3219(4) 0.038(1) Uani 1.00 d . . .
C(12) C -0.1246(8) -0.3713(3) -0.2836(3) 0.033(1) Uani 1.00 d . . .
C(13) C 0.0803(8) -0.3545(3) -0.2215(3) 0.032(1) Uani 1.00 d . . .
C(14) C 0.1899(9) -0.4323(4) -0.1907(4) 0.039(1) Uani 1.00 d . . .
C(15) C 0.3851(9) -0.4081(4) -0.1334(4) 0.042(1) Uani 1.00 d . . .
C(16) C 0.4645(9) -0.3063(4) -0.1088(4) 0.041(1) Uani 1.00 d . . .
C(17) C 0.3513(8) -0.2301(4) -0.1407(3) 0.034(1) Uani 1.00 d . . .
C(18) C 0.787(1) 0.3352(5) -0.1081(4) 0.052(2) Uani 1.00 d . . .
C(19) C 0.670(2) 0.2418(7) -0.1552(7) 0.110(3) Uani 1.00 d . . .
C(20) C 1.022(1) 0.3276(7) -0.0613(7) 0.091(3) Uani 1.00 d . . .
H(1) H -0.1932 0.0583 -0.2911 0.0381 Uiso 1.00 calc . . .
H(2) H -0.5042 0.1068 -0.3706 0.0428 Uiso 1.00 calc . . .
H(3) H -0.7792 -0.0207 -0.4436 0.0420 Uiso 1.00 calc . . .
H(4) H -0.7295 -0.1950 -0.4425 0.0382 Uiso 1.00 calc . . .
H(5) H -0.6449 -0.3665 -0.4330 0.0422 Uiso 1.00 calc . . .
H(6) H -0.5223 -0.5231 -0.4045 0.0455 Uiso 1.00 calc . . .
H(7) H -0.1992 -0.5282 -0.3100 0.0458 Uiso 1.00 calc . . .
H(8) H 0.1322 -0.5027 -0.2085 0.0462 Uiso 1.00 calc . . .
H(9) H 0.4619 -0.4614 -0.1117 0.0498 Uiso 1.00 calc . . .
H(10) H 0.5978 -0.2883 -0.0698 0.0495 Uiso 1.00 calc . . .
H(11) H 0.4087 -0.1597 -0.1232 0.0406 Uiso 1.00 calc . . .
H(12) H 0.5196 0.2258 -0.1317 0.1324 Uiso 1.00 calc . . .
H(13) H 0.6559 0.2514 -0.2176 0.1324 Uiso 1.00 calc . . .
H(14) H 0.7573 0.1864 -0.1475 0.1324 Uiso 1.00 calc . . .
H(15) H 1.0541 0.2581 -0.0687 0.1089 Uiso 1.00 calc . . .
H(16) H 1.1419 0.3716 -0.0875 0.1089 Uiso 1.00 calc . . .
H(17) H 1.0157 0.3483 0.0011 0.1089 Uiso 1.00 calc . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pt(1) 0.02723(10) 0.02440(9) 0.02230(9) -0.00078(6) 0.00500(6) -0.00171(6)
S(1) 0.0556(8) 0.0273(6) 0.0604(10) -0.0004(6) -0.0247(7) -0.0077(6)
S(2) 0.033(2) 0.031(1) 0.022(1) -0.012(1) 0.001(1) -0.002(1)
P(1) 0.0222(6) 0.0247(5) 0.0476(8) 0.0005(4) 0.0001(5) 0.0018(5)
F(1) 0.049(2) 0.066(2) 0.077(2) 0.020(2) 0.004(2) 0.036(2)
F(2) 0.021(1) 0.066(2) 0.082(3) 0.000(1) 0.008(2) 0.011(2)
F(3) 0.058(2) 0.042(2) 0.084(3) 0.006(1) -0.013(2) -0.020(2)
F(4) 0.046(2) 0.068(2) 0.062(2) 0.011(2) 0.005(2) 0.027(2)
F(5) 0.022(1) 0.042(2) 0.077(2) 0.001(1) 0.007(1) 0.013(1)
F(6) 0.048(2) 0.046(2) 0.102(3) 0.013(1) -0.008(2) -0.030(2)
O(1) 0.095(4) 0.053(3) 0.081(4) 0.033(2) -0.002(3) 0.007(2)
N(1) 0.049(5) 0.050(5) 0.024(4) -0.028(4) 0.015(4) -0.013(4)
N(2) 0.036(6) 0.055(6) 0.027(6) -0.025(4) 0.011(4) -0.004(4)
N(3) 0.024(2) 0.029(2) 0.023(2) 0.002(1) 0.004(2) 0.000(1)
N(4) 0.027(2) 0.022(2) 0.028(2) 0.003(1) 0.004(2) 0.000(1)
N(5) 0.029(2) 0.034(2) 0.021(2) 0.001(2) 0.005(2) 0.004(2)
C(1) 0.027(5) 0.017(4) 0.020(4) 0.005(4) -0.003(4) -0.001(3)
C(2) 0.024(5) 0.024(4) 0.020(5) -0.008(4) -0.001(5) -0.007(4)
C(3) 0.038(3) 0.024(2) 0.032(3) 0.002(2) 0.007(2) -0.001(2)
C(4) 0.038(3) 0.033(2) 0.038(3) 0.011(2) 0.006(2) 0.003(2)
C(5) 0.029(2) 0.043(3) 0.033(3) 0.006(2) 0.002(2) 0.005(2)
C(6) 0.027(2) 0.034(2) 0.033(3) 0.000(2) 0.008(2) 0.001(2)
C(7) 0.023(2) 0.029(2) 0.028(2) -0.004(2) 0.006(2) -0.001(2)
C(8) 0.029(2) 0.030(2) 0.027(2) -0.005(2) 0.009(2) 0.001(2)
C(9) 0.033(3) 0.037(2) 0.031(3) -0.012(2) 0.002(2) -0.001(2)
C(10) 0.042(3) 0.025(2) 0.044(3) -0.006(2) 0.009(2) -0.002(2)
C(11) 0.051(3) 0.020(2) 0.044(3) 0.004(2) 0.012(3) 0.002(2)
C(12) 0.039(3) 0.029(2) 0.028(3) -0.002(2) 0.009(2) 0.000(2)
C(13) 0.035(3) 0.031(2) 0.031(3) 0.005(2) 0.007(2) 0.003(2)
C(14) 0.046(3) 0.029(2) 0.040(3) 0.002(2) 0.008(2) 0.003(2)
C(15) 0.041(3) 0.045(3) 0.044(3) 0.020(2) 0.009(2) 0.012(2)
C(16) 0.034(3) 0.051(3) 0.039(3) 0.006(2) 0.003(2) 0.009(2)
C(17) 0.029(2) 0.036(2) 0.037(3) 0.003(2) 0.007(2) 0.007(2)
C(18) 0.060(4) 0.056(4) 0.047(4) 0.020(3) 0.015(3) 0.019(3)
C(19) 0.132(8) 0.088(6) 0.093(7) -0.036(6) 0.042(6) -0.027(5)
C(20) 0.068(5) 0.094(6) 0.120(7) 0.030(4) 0.010(5) 0.042(5)
#------------------------------------------------------------------------------
_computing_data_collection       .
_computing_cell_refinement       .
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_structure_solution    SAPI90
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_molecular_graphics    ?
#------------------------------------------------------------------------------
_geom_special_details            
;
?
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt(1) S(1) 2.306(1) . . yes
Pt(1) N(3) 2.015(4) . . yes
Pt(1) N(4) 1.970(3) . . yes
Pt(1) N(5) 2.023(4) . . yes
S(1) C(1) 1.543(9) . . yes
S(1) C(2) 1.98(1) . 2_555 yes
S(2) S(2) 1.810(7) . 2_555 yes
S(2) N(1) 1.322(9) . 2_555 yes
S(2) N(2) 0.744(10) . 2_555 yes
S(2) C(1) 1.73(1) . . yes
S(2) C(1) 1.707(9) . 2_555 yes
S(2) C(2) 1.733(9) . . yes
S(2) C(2) 0.92(1) . 2_555 yes
P(1) F(1) 1.594(3) . . yes
P(1) F(2) 1.587(3) . . yes
P(1) F(3) 1.599(3) . . yes
P(1) F(4) 1.593(3) . . yes
P(1) F(5) 1.589(3) . . yes
P(1) F(6) 1.585(3) . . yes
O(1) C(18) 1.158(7) . . yes
N(1) N(2) 1.39(1) . . yes
N(1) C(1) 1.29(1) . . yes
N(2) C(2) 1.29(1) . . yes
N(3) C(3) 1.340(6) . . yes
N(3) C(7) 1.383(5) . . yes
N(4) C(8) 1.344(6) . . yes
N(4) C(12) 1.347(6) . . yes
N(5) C(13) 1.380(6) . . yes
N(5) C(17) 1.335(6) . . yes
C(1) C(2) 0.87(1) . 2_555 yes
C(3) C(4) 1.383(7) . . yes
C(3) H(1) 0.950 . . no
C(4) C(5) 1.373(7) . . yes
C(4) H(2) 0.950 . . no
C(5) C(6) 1.380(7) . . yes
C(5) H(3) 0.950 . . no
C(6) C(7) 1.377(6) . . yes
C(6) H(4) 0.950 . . no
C(7) C(8) 1.474(6) . . yes
C(8) C(9) 1.388(6) . . yes
C(9) C(10) 1.377(7) . . yes
C(9) H(5) 0.950 . . no
C(10) C(11) 1.385(8) . . yes
C(10) H(6) 0.950 . . no
C(11) C(12) 1.390(6) . . yes
C(11) H(7) 0.950 . . no
C(12) C(13) 1.474(7) . . yes
C(13) C(14) 1.374(7) . . yes
C(14) C(15) 1.390(8) . . yes
C(14) H(8) 0.950 . . no
C(15) C(16) 1.366(8) . . yes
C(15) H(9) 0.950 . . no
C(16) C(17) 1.373(7) . . yes
C(16) H(10) 0.950 . . no
C(17) H(11) 0.950 . . no
C(18) C(19) 1.44(1) . . yes
C(18) C(20) 1.536(10) . . yes
C(19) H(12) 0.950 . . no
C(19) H(13) 0.950 . . no
C(19) H(14) 0.950 . . no
C(20) H(15) 0.950 . . no
C(20) H(16) 0.950 . . no
C(20) H(17) 0.950 . . no
#------------------------------------------------------------------------------
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S(1) Pt(1) N(3) 99.4(1) . . . yes
S(1) Pt(1) N(4) 179.5(1) . . . yes
S(1) Pt(1) N(5) 98.4(1) . . . yes
N(3) Pt(1) N(4) 81.1(1) . . . yes
N(3) Pt(1) N(5) 162.2(1) . . . yes
N(4) Pt(1) N(5) 81.2(1) . . . yes
Pt(1) S(1) C(1) 113.1(4) . . . yes
Pt(1) S(1) C(2) 89.9(3) . . 2_555 yes
C(1) S(1) C(2) 24.8(4) . . 2_555 yes
S(2) S(2) N(1) 107.3(4) 2_555 . 2_555 yes
S(2) S(2) N(2) 168.5(9) 2_555 . 2_555 yes
S(2) S(2) C(1) 57.6(3) 2_555 . . yes
S(2) S(2) C(1) 58.9(4) 2_555 . 2_555 yes
S(2) S(2) C(2) 30.0(4) 2_555 . . yes
S(2) S(2) C(2) 70.4(6) 2_555 . 2_555 yes
N(1) S(2) N(2) 79.5(8) 2_555 . 2_555 yes
N(1) S(2) C(1) 164.7(5) 2_555 . . yes
N(1) S(2) C(1) 48.4(5) 2_555 . 2_555 yes
N(1) S(2) C(2) 77.6(6) 2_555 . . yes
N(1) S(2) C(2) 171.5(8) 2_555 . 2_555 yes
N(2) S(2) C(1) 115.1(8) 2_555 . . yes
N(2) S(2) C(1) 127.5(9) 2_555 . 2_555 yes
N(2) S(2) C(2) 156(1) 2_555 . . yes
N(2) S(2) C(2) 101.5(10) 2_555 . 2_555 yes
C(1) S(2) C(1) 116.5(4) . . 2_555 yes
C(1) S(2) C(2) 87.4(6) . . . yes
C(1) S(2) C(2) 14.0(6) . . 2_555 yes
C(1) S(2) C(2) 29.3(4) 2_555 . . yes
C(1) S(2) C(2) 129.0(6) 2_555 . 2_555 yes
C(2) S(2) C(2) 100.4(7) . . 2_555 yes
F(1) P(1) F(2) 88.9(2) . . . yes
F(1) P(1) F(3) 89.8(2) . . . yes
F(1) P(1) F(4) 178.6(2) . . . yes
F(1) P(1) F(5) 89.9(2) . . . yes
F(1) P(1) F(6) 90.6(2) . . . yes
F(2) P(1) F(3) 90.3(2) . . . yes
F(2) P(1) F(4) 90.8(2) . . . yes
F(2) P(1) F(5) 178.8(2) . . . yes
F(2) P(1) F(6) 90.0(2) . . . yes
F(3) P(1) F(4) 88.9(2) . . . yes
F(3) P(1) F(5) 89.2(2) . . . yes
F(3) P(1) F(6) 179.5(2) . . . yes
F(4) P(1) F(5) 90.3(2) . . . yes
F(4) P(1) F(6) 90.7(2) . . . yes
F(5) P(1) F(6) 90.5(2) . . . yes
S(2) N(1) N(2) 31.6(4) 2_555 . . yes
S(2) N(1) C(1) 81.6(6) 2_555 . . yes
N(2) N(1) C(1) 113.1(8) . . . yes
S(2) N(2) N(1) 68.8(9) 2_555 . . yes
S(2) N(2) C(2) 44.2(7) 2_555 . . yes
N(1) N(2) C(2) 112(1) . . . yes
Pt(1) N(3) C(3) 128.2(3) . . . yes
Pt(1) N(3) C(7) 113.4(3) . . . yes
C(3) N(3) C(7) 118.4(4) . . . yes
Pt(1) N(4) C(8) 117.2(3) . . . yes
Pt(1) N(4) C(12) 117.2(3) . . . yes
C(8) N(4) C(12) 125.6(4) . . . yes
Pt(1) N(5) C(13) 112.9(3) . . . yes
Pt(1) N(5) C(17) 127.9(3) . . . yes
C(13) N(5) C(17) 119.2(4) . . . yes
S(1) C(1) S(2) 121.3(6) . . . yes
S(1) C(1) S(2) 171.7(6) . . 2_555 yes
S(1) C(1) N(1) 125.1(8) . . . yes
S(1) C(1) C(2) 107.0(10) . . 2_555 yes
S(2) C(1) S(2) 63.5(4) . . 2_555 yes
S(2) C(1) N(1) 113.4(7) . . . yes
S(2) C(1) C(2) 14.8(7) . . 2_555 yes
S(2) C(1) N(1) 50.0(5) 2_555 . . yes
S(2) C(1) C(2) 77.0(9) 2_555 . 2_555 yes
N(1) C(1) C(2) 126(1) . . 2_555 yes
S(1) C(2) S(2) 121.4(7) 2_555 . . yes
S(1) C(2) S(2) 158.5(8) 2_555 . 2_555 yes
S(1) C(2) N(2) 125.0(7) 2_555 . . yes
S(1) C(2) C(1) 48.1(8) 2_555 . 2_555 yes
S(2) C(2) S(2) 79.6(7) . . 2_555 yes
S(2) C(2) N(2) 113(1) . . . yes
S(2) C(2) C(1) 73.7(8) . . 2_555 yes
S(2) C(2) N(2) 34.3(6) 2_555 . . yes
S(2) C(2) C(1) 151(1) 2_555 . 2_555 yes
N(2) C(2) C(1) 170(1) . . 2_555 yes
N(3) C(3) C(4) 122.2(4) . . . yes
N(3) C(3) H(1) 118.9 . . . no
C(4) C(3) H(1) 118.9 . . . no
C(3) C(4) C(5) 119.0(4) . . . yes
C(3) C(4) H(2) 120.5 . . . no
C(5) C(4) H(2) 120.5 . . . no
C(4) C(5) C(6) 120.1(4) . . . yes
C(4) C(5) H(3) 120.0 . . . no
C(6) C(5) H(3) 120.0 . . . no
C(5) C(6) C(7) 119.1(4) . . . yes
C(5) C(6) H(4) 120.5 . . . no
C(7) C(6) H(4) 120.5 . . . no
N(3) C(7) C(6) 121.2(4) . . . yes
N(3) C(7) C(8) 114.8(4) . . . yes
C(6) C(7) C(8) 124.0(4) . . . yes
N(4) C(8) C(7) 113.6(4) . . . yes
N(4) C(8) C(9) 117.6(4) . . . yes
C(7) C(8) C(9) 128.9(4) . . . yes
C(8) C(9) C(10) 119.0(4) . . . yes
C(8) C(9) H(5) 120.5 . . . no
C(10) C(9) H(5) 120.5 . . . no
C(9) C(10) C(11) 121.5(4) . . . yes
C(9) C(10) H(6) 119.2 . . . no
C(11) C(10) H(6) 119.2 . . . no
C(10) C(11) C(12) 118.8(4) . . . yes
C(10) C(11) H(7) 120.6 . . . no
C(12) C(11) H(7) 120.6 . . . no
N(4) C(12) C(11) 117.5(4) . . . yes
N(4) C(12) C(13) 113.3(4) . . . yes
C(11) C(12) C(13) 129.2(4) . . . yes
N(5) C(13) C(12) 115.4(4) . . . yes
N(5) C(13) C(14) 120.2(4) . . . yes
C(12) C(13) C(14) 124.5(4) . . . yes
C(13) C(14) C(15) 120.0(4) . . . yes
C(13) C(14) H(8) 120.0 . . . no
C(15) C(14) H(8) 120.0 . . . no
C(14) C(15) C(16) 118.8(4) . . . yes
C(14) C(15) H(9) 120.6 . . . no
C(16) C(15) H(9) 120.6 . . . no
C(15) C(16) C(17) 119.9(5) . . . yes
C(15) C(16) H(10) 120.0 . . . no
C(17) C(16) H(10) 120.0 . . . no
N(5) C(17) C(16) 121.9(4) . . . yes
N(5) C(17) H(11) 119.0 . . . no
C(16) C(17) H(11) 119.0 . . . no
O(1) C(18) C(19) 128.2(7) . . . yes
O(1) C(18) C(20) 115.2(7) . . . yes
C(19) C(18) C(20) 116.5(7) . . . yes
C(18) C(19) H(12) 109.5 . . . no
C(18) C(19) H(13) 109.5 . . . no
C(18) C(19) H(14) 109.5 . . . no
H(12) C(19) H(13) 109.5 . . . no
H(12) C(19) H(14) 109.5 . . . no
H(13) C(19) H(14) 109.5 . . . no
C(18) C(20) H(15) 109.5 . . . no
C(18) C(20) H(16) 109.5 . . . no
C(18) C(20) H(17) 109.5 . . . no
H(15) C(20) H(16) 109.5 . . . no
H(15) C(20) H(17) 109.5 . . . no
H(16) C(20) H(17) 109.5 . . . no
#------------------------------------------------------------------------------

#------------------------------------------------------------------------------
#------------------------------------------------------------------------------