#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:43:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179933 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/28/7022829.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7022829
loop_
_publ_author_name
'Ohba, Tadashi'
'Kobayashi, Atsushi'
'Chang, Ho-Chol'
'Kato, Masako'
_publ_section_title
;
 Vapour and mechanically induced chromic behaviour of platinum complexes
 with a dimer-of-dimer motif and the effects of heterometal ions.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5514
_journal_page_last               5523
_journal_paper_doi               10.1039/c3dt33100h
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C32 H27 F12 N7 P2 Pd Pt S2'
_chemical_formula_sum            'C32 H27 F12 N7 P2 Pd Pt S2'
_chemical_formula_weight         1165.15
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.3480
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   24.7736(16)
_cell_length_b                   11.1858(8)
_cell_length_c                   14.2107(13)
_cell_measurement_reflns_used    9303
_cell_measurement_temperature    153
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.02
_cell_volume                     3934.7(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'ORTEP II and Mercury 3.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      153
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24844
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.274
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            platelet
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       orange
_exptl_crystal_F_000             2248.00
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.520
_refine_diff_density_min         -1.510
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     525
_refine_ls_number_reflns         8824
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0589P)²+1.5280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                7453
_reflns_number_total             8824
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c3dt33100h.txt
_cod_data_source_block           '_anti-[PdPt]2'
_cod_original_cell_volume        3934.7(6)
_cod_database_code               7022829
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pt(1) Pt 0.250354(11) 0.74734(2) 0.618952(16) 0.02965(9) Uani 0.5000 4 d .
Pt(2) Pt 0.237914(12) 0.68874(2) 0.414888(16) 0.03188(9) Uani 0.5000 4 d .
Pd(1) Pd 0.237914(12) 0.68874(2) 0.414888(16) 0.03188(9) Uani 0.5000 4 d .
Pd(2) Pd 0.250354(11) 0.74734(2) 0.618952(16) 0.02965(9) Uani 0.5000 4 d .
S(1) S 0.17232(7) 0.82907(14) 0.43989(9) 0.0438(4) Uani 1.0 4 d .
S(2) S 0.24763(7) 0.54096(14) 0.61712(10) 0.0437(4) Uani 1.0 4 d .
P(1) P 0.44811(8) 1.31053(17) 0.63403(14) 0.0529(5) Uani 1.0 4 d .
P(2) P 0.05187(7) 1.11088(19) 0.65382(11) 0.0534(5) Uani 1.0 4 d .
F(1) F 0.4755(6) 1.1969(10) 0.6686(8) 0.246(7) Uani 1.0 4 d .
F(2) F 0.4124(4) 1.4121(7) 0.6045(6) 0.176(4) Uani 1.0 4 d .
F(3) F 0.4183(3) 1.2321(6) 0.5537(4) 0.111(3) Uani 1.0 4 d .
F(4) F 0.4050(3) 1.2811(7) 0.7098(4) 0.126(3) Uani 1.0 4 d .
F(5) F 0.4780(3) 1.3879(8) 0.7113(4) 0.134(3) Uani 1.0 4 d .
F(6) F 0.4914(3) 1.3359(9) 0.5651(5) 0.182(5) Uani 1.0 4 d .
F(7) F 0.08682(18) 1.0056(4) 0.7018(3) 0.0677(12) Uani 1.0 4 d .
F(8) F 0.0186(2) 1.2183(5) 0.6072(4) 0.0864(16) Uani 1.0 4 d .
F(9) F 0.0037(3) 1.0222(6) 0.6322(5) 0.116(3) Uani 1.0 4 d .
F(10) F 0.0293(2) 1.1448(6) 0.7532(4) 0.1001(19) Uani 1.0 4 d .
F(11) F 0.10079(19) 1.2011(5) 0.6750(4) 0.0849(15) Uani 1.0 4 d .
F(12) F 0.0773(3) 1.0811(6) 0.5571(3) 0.1056(19) Uani 1.0 4 d .
N(1) N 0.2943(3) 0.8070(5) 0.3756(3) 0.0443(13) Uani 1.0 4 d .
N(2) N 0.2986(3) 0.5724(5) 0.3851(3) 0.0448(12) Uani 1.0 4 d .
N(3) N 0.25683(18) 0.9301(5) 0.6318(3) 0.0362(11) Uani 1.0 4 d .
N(4) N 0.33154(19) 0.7641(5) 0.6125(3) 0.0343(11) Uani 1.0 4 d .
N(5) N 0.1687(2) 0.7470(5) 0.6186(3) 0.0363(11) Uani 1.0 4 d .
N(6) N 0.1852(2) 0.5614(5) 0.4553(3) 0.0423(12) Uani 1.0 4 d .
N(7) N 0.2167(5) 0.3054(9) 0.8661(7) 0.107(3) Uani 1.0 4 d .
C(1) C 0.2878(3) 0.9260(7) 0.3661(4) 0.0545(18) Uani 1.0 4 d .
C(2) C 0.3298(4) 1.0001(8) 0.3419(5) 0.076(3) Uani 1.0 4 d .
C(3) C 0.3799(4) 0.9500(9) 0.3272(6) 0.077(3) Uani 1.0 4 d .
C(4) C 0.3862(4) 0.8318(9) 0.3356(5) 0.067(3) Uani 1.0 4 d .
C(5) C 0.3433(3) 0.7574(7) 0.3579(4) 0.0513(18) Uani 1.0 4 d .
C(6) C 0.3454(3) 0.6265(7) 0.3651(4) 0.0489(16) Uani 1.0 4 d .
C(7) C 0.3920(3) 0.5607(9) 0.3521(5) 0.069(3) Uani 1.0 4 d .
C(8) C 0.3904(4) 0.4389(10) 0.3611(6) 0.083(3) Uani 1.0 4 d .
C(9) C 0.3428(4) 0.3837(8) 0.3813(6) 0.075(3) Uani 1.0 4 d .
C(10) C 0.2970(4) 0.4531(7) 0.3930(5) 0.0585(18) Uani 1.0 4 d .
C(11) C 0.2163(3) 1.0063(6) 0.6441(4) 0.0476(15) Uani 1.0 4 d .
C(12) C 0.2247(3) 1.1267(7) 0.6511(6) 0.064(2) Uani 1.0 4 d .
C(13) C 0.2766(4) 1.1708(7) 0.6436(7) 0.075(3) Uani 1.0 4 d .
C(14) C 0.3179(3) 1.0917(7) 0.6311(6) 0.070(3) Uani 1.0 4 d .
C(15) C 0.3076(3) 0.9701(6) 0.6254(4) 0.0418(14) Uani 1.0 4 d .
C(16) C 0.3494(3) 0.8793(6) 0.6128(4) 0.0401(13) Uani 1.0 4 d .
C(17) C 0.4039(3) 0.9047(7) 0.6032(5) 0.0508(16) Uani 1.0 4 d .
C(18) C 0.4398(3) 0.8126(7) 0.5915(5) 0.0543(17) Uani 1.0 4 d .
C(19) C 0.4210(3) 0.6972(7) 0.5902(5) 0.0532(17) Uani 1.0 4 d .
C(20) C 0.3671(3) 0.6752(6) 0.6005(4) 0.0440(15) Uani 1.0 4 d .
C(21) C 0.1393(3) 0.7823(6) 0.5409(4) 0.0387(13) Uani 1.0 4 d .
C(22) C 0.0834(3) 0.7861(7) 0.5413(5) 0.0527(17) Uani 1.0 4 d .
C(23) C 0.0576(3) 0.7515(7) 0.6206(5) 0.0571(19) Uani 1.0 4 d .
C(24) C 0.0877(3) 0.7126(7) 0.6987(5) 0.0545(18) Uani 1.0 4 d .
C(25) C 0.1428(3) 0.7112(6) 0.6947(4) 0.0446(15) Uani 1.0 4 d .
C(26) C 0.1921(3) 0.5077(6) 0.5417(4) 0.0427(14) Uani 1.0 4 d .
C(27) C 0.1543(3) 0.4244(6) 0.5685(5) 0.0544(17) Uani 1.0 4 d .
C(28) C 0.1093(4) 0.3969(7) 0.5115(5) 0.067(3) Uani 1.0 4 d .
C(29) C 0.1034(4) 0.4557(8) 0.4242(5) 0.068(3) Uani 1.0 4 d .
C(30) C 0.1422(3) 0.5358(6) 0.3994(4) 0.0513(17) Uani 1.0 4 d .
C(31) C 0.1734(6) 0.3390(8) 0.8604(6) 0.081(3) Uani 1.0 4 d .
C(32) C 0.1173(4) 0.3792(8) 0.8507(6) 0.080(3) Uani 1.0 4 d .
H(1) H 0.4207 0.7976 0.3262 0.0807 Uiso 1.0 4 calc R
H(2) H 0.4094 0.9991 0.3114 0.0920 Uiso 1.0 4 calc R
H(3) H 0.3244 1.0838 0.3355 0.0911 Uiso 1.0 4 calc R
H(4) H 0.2535 0.9601 0.3764 0.0654 Uiso 1.0 4 calc R
H(5) H 0.4246 0.5998 0.3371 0.0826 Uiso 1.0 4 calc R
H(6) H 0.4222 0.3929 0.3535 0.0999 Uiso 1.0 4 calc R
H(7) H 0.3412 0.2992 0.3871 0.0902 Uiso 1.0 4 calc R
H(8) H 0.2640 0.4151 0.4069 0.0702 Uiso 1.0 4 calc R
H(9) H 0.1807 0.9760 0.6481 0.0572 Uiso 1.0 4 calc R
H(10) H 0.1953 1.1794 0.6610 0.0771 Uiso 1.0 4 calc R
H(11) H 0.2834 1.2543 0.6471 0.0897 Uiso 1.0 4 calc R
H(12) H 0.3538 1.1204 0.6262 0.0837 Uiso 1.0 4 calc R
H(13) H 0.4162 0.9852 0.6049 0.0609 Uiso 1.0 4 calc R
H(14) H 0.4770 0.8287 0.5843 0.0652 Uiso 1.0 4 calc R
H(15) H 0.4453 0.6327 0.5822 0.0639 Uiso 1.0 4 calc R
H(16) H 0.3545 0.5949 0.5991 0.0528 Uiso 1.0 4 calc R
H(17) H 0.0630 0.8124 0.4871 0.0633 Uiso 1.0 4 calc R
H(18) H 0.0193 0.7544 0.6218 0.0685 Uiso 1.0 4 calc R
H(19) H 0.0705 0.6874 0.7539 0.0654 Uiso 1.0 4 calc R
H(20) H 0.1636 0.6836 0.7481 0.0535 Uiso 1.0 4 calc R
H(21) H 0.1593 0.3852 0.6274 0.0652 Uiso 1.0 4 calc R
H(22) H 0.0834 0.3403 0.5307 0.0800 Uiso 1.0 4 calc R
H(23) H 0.0731 0.4401 0.3831 0.0817 Uiso 1.0 4 calc R
H(24) H 0.1383 0.5746 0.3401 0.0616 Uiso 1.0 4 calc R
H(25) H 0.1163 0.4624 0.8293 0.0959 Uiso 1.0 4 calc R
H(26) H 0.1005 0.3732 0.9118 0.0959 Uiso 1.0 4 calc R
H(27) H 0.0975 0.3288 0.8046 0.0959 Uiso 1.0 4 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt -1.7033 8.3905
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pd Pd -0.9988 1.0072
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Pt(2) Pt(1) Pd(1) 0.000(11) yes
Pt(2) Pt(1) S(2) 76.53(4) yes
Pt(2) Pt(1) N(3) 108.03(11) yes
Pt(2) Pt(1) N(4) 92.25(13) yes
Pt(2) Pt(1) N(5) 86.19(13) yes
Pd(1) Pt(1) S(2) 76.53(4) yes
Pd(1) Pt(1) N(3) 108.03(11) yes
Pd(1) Pt(1) N(4) 92.25(13) yes
Pd(1) Pt(1) N(5) 86.19(13) yes
S(2) Pt(1) N(3) 174.85(12) yes
S(2) Pt(1) N(4) 96.93(14) yes
S(2) Pt(1) N(5) 88.26(14) yes
N(3) Pt(1) N(4) 80.68(19) yes
N(3) Pt(1) N(5) 94.37(19) yes
N(4) Pt(1) N(5) 174.09(19) yes
Pt(1) Pt(2) Pd(2) 0.000(10) yes
Pt(1) Pt(2) S(1) 75.20(4) yes
Pt(1) Pt(2) N(1) 94.58(12) yes
Pt(1) Pt(2) N(2) 107.12(13) yes
Pt(1) Pt(2) N(6) 85.47(12) yes
Pd(2) Pt(2) S(1) 75.20(4) yes
Pd(2) Pt(2) N(1) 94.58(12) yes
Pd(2) Pt(2) N(2) 107.12(13) yes
Pd(2) Pt(2) N(6) 85.47(12) yes
S(1) Pt(2) N(1) 95.55(17) yes
S(1) Pt(2) N(2) 175.63(15) yes
S(1) Pt(2) N(6) 88.17(15) yes
N(1) Pt(2) N(2) 80.6(3) yes
N(1) Pt(2) N(6) 176.2(3) yes
N(2) Pt(2) N(6) 95.7(2) yes
Pt(1) Pd(1) Pd(2) 0.000(10) yes
Pt(1) Pd(1) S(1) 75.20(4) yes
Pt(1) Pd(1) N(1) 94.58(12) yes
Pt(1) Pd(1) N(2) 107.12(13) yes
Pt(1) Pd(1) N(6) 85.47(12) yes
Pd(2) Pd(1) S(1) 75.20(4) yes
Pd(2) Pd(1) N(1) 94.58(12) yes
Pd(2) Pd(1) N(2) 107.12(13) yes
Pd(2) Pd(1) N(6) 85.47(12) yes
S(1) Pd(1) N(1) 95.55(17) yes
S(1) Pd(1) N(2) 175.63(15) yes
S(1) Pd(1) N(6) 88.17(15) yes
N(1) Pd(1) N(2) 80.6(3) yes
N(1) Pd(1) N(6) 176.2(3) yes
N(2) Pd(1) N(6) 95.7(2) yes
Pt(2) Pd(2) Pd(1) 0.000(11) yes
Pt(2) Pd(2) S(2) 76.53(4) yes
Pt(2) Pd(2) N(3) 108.03(11) yes
Pt(2) Pd(2) N(4) 92.25(13) yes
Pt(2) Pd(2) N(5) 86.19(13) yes
Pd(1) Pd(2) S(2) 76.53(4) yes
Pd(1) Pd(2) N(3) 108.03(11) yes
Pd(1) Pd(2) N(4) 92.25(13) yes
Pd(1) Pd(2) N(5) 86.19(13) yes
S(2) Pd(2) N(3) 174.85(12) yes
S(2) Pd(2) N(4) 96.93(14) yes
S(2) Pd(2) N(5) 88.26(14) yes
N(3) Pd(2) N(4) 80.68(19) yes
N(3) Pd(2) N(5) 94.37(19) yes
N(4) Pd(2) N(5) 174.09(19) yes
Pt(2) S(1) Pd(1) 0.000(13) yes
Pt(2) S(1) C(21) 106.2(2) yes
Pd(1) S(1) C(21) 106.2(2) yes
Pt(1) S(2) Pd(2) 0.000(13) yes
Pt(1) S(2) C(26) 104.0(2) yes
Pd(2) S(2) C(26) 104.0(2) yes
F(1) P(1) F(2) 170.2(7) yes
F(1) P(1) F(3) 87.6(5) yes
F(1) P(1) F(4) 84.9(6) yes
F(1) P(1) F(5) 92.6(6) yes
F(1) P(1) F(6) 92.7(6) yes
F(2) P(1) F(3) 88.0(4) yes
F(2) P(1) F(4) 86.6(5) yes
F(2) P(1) F(5) 91.9(5) yes
F(2) P(1) F(6) 95.9(5) yes
F(3) P(1) F(4) 93.8(4) yes
F(3) P(1) F(5) 179.0(4) yes
F(3) P(1) F(6) 87.7(4) yes
F(4) P(1) F(5) 87.1(4) yes
F(4) P(1) F(6) 177.1(4) yes
F(5) P(1) F(6) 91.4(4) yes
F(7) P(2) F(8) 178.2(3) yes
F(7) P(2) F(9) 90.7(3) yes
F(7) P(2) F(10) 90.1(3) yes
F(7) P(2) F(11) 89.5(3) yes
F(7) P(2) F(12) 89.2(3) yes
F(8) P(2) F(9) 91.1(3) yes
F(8) P(2) F(10) 89.7(3) yes
F(8) P(2) F(11) 88.7(3) yes
F(8) P(2) F(12) 90.9(3) yes
F(9) P(2) F(10) 91.8(4) yes
F(9) P(2) F(11) 179.6(4) yes
F(9) P(2) F(12) 91.4(4) yes
F(10) P(2) F(11) 88.5(3) yes
F(10) P(2) F(12) 176.7(4) yes
F(11) P(2) F(12) 88.3(3) yes
Pt(2) N(1) Pd(1) 0.000(14) yes
Pt(2) N(1) C(1) 126.5(5) yes
Pt(2) N(1) C(5) 114.5(5) yes
Pd(1) N(1) C(1) 126.5(5) yes
Pd(1) N(1) C(5) 114.5(5) yes
C(1) N(1) C(5) 119.0(6) yes
Pt(2) N(2) Pd(1) 0.000(14) yes
Pt(2) N(2) C(6) 113.8(5) yes
Pt(2) N(2) C(10) 126.4(5) yes
Pd(1) N(2) C(6) 113.8(5) yes
Pd(1) N(2) C(10) 126.4(5) yes
C(6) N(2) C(10) 119.5(6) yes
Pt(1) N(3) Pd(2) 0.000(14) yes
Pt(1) N(3) C(11) 126.2(4) yes
Pt(1) N(3) C(15) 113.3(4) yes
Pd(2) N(3) C(11) 126.2(4) yes
Pd(2) N(3) C(15) 113.3(4) yes
C(11) N(3) C(15) 120.5(6) yes
Pt(1) N(4) Pd(2) 0.000(13) yes
Pt(1) N(4) C(16) 114.3(4) yes
Pt(1) N(4) C(20) 126.4(4) yes
Pd(2) N(4) C(16) 114.3(4) yes
Pd(2) N(4) C(20) 126.4(4) yes
C(16) N(4) C(20) 119.0(5) yes
Pt(1) N(5) Pd(2) 0.000(13) yes
Pt(1) N(5) C(21) 120.3(4) yes
Pt(1) N(5) C(25) 120.6(4) yes
Pd(2) N(5) C(21) 120.3(4) yes
Pd(2) N(5) C(25) 120.6(4) yes
C(21) N(5) C(25) 119.1(6) yes
Pt(2) N(6) Pd(1) 0.000(14) yes
Pt(2) N(6) C(26) 120.2(4) yes
Pt(2) N(6) C(30) 119.3(4) yes
Pd(1) N(6) C(26) 120.2(4) yes
Pd(1) N(6) C(30) 119.3(4) yes
C(26) N(6) C(30) 120.4(6) yes
N(1) C(1) C(2) 122.0(7) yes
C(1) C(2) C(3) 118.8(8) yes
C(2) C(3) C(4) 119.4(9) yes
C(3) C(4) C(5) 121.5(8) yes
N(1) C(5) C(4) 119.3(7) yes
N(1) C(5) C(6) 114.9(6) yes
C(4) C(5) C(6) 125.8(7) yes
N(2) C(6) C(5) 115.7(6) yes
N(2) C(6) C(7) 121.2(7) yes
C(5) C(6) C(7) 123.1(7) yes
C(6) C(7) C(8) 119.2(8) yes
C(7) C(8) C(9) 119.7(9) yes
C(8) C(9) C(10) 119.1(9) yes
N(2) C(10) C(9) 121.3(8) yes
N(3) C(11) C(12) 121.9(7) yes
C(11) C(12) C(13) 118.9(7) yes
C(12) C(13) C(14) 118.8(7) yes
C(13) C(14) C(15) 120.3(7) yes
N(3) C(15) C(14) 119.6(6) yes
N(3) C(15) C(16) 116.5(6) yes
C(14) C(15) C(16) 123.9(6) yes
N(4) C(16) C(15) 115.1(6) yes
N(4) C(16) C(17) 120.7(6) yes
C(15) C(16) C(17) 124.2(6) yes
C(16) C(17) C(18) 119.5(7) yes
C(17) C(18) C(19) 119.0(7) yes
C(18) C(19) C(20) 120.0(7) yes
N(4) C(20) C(19) 121.7(6) yes
S(1) C(21) N(5) 119.9(5) yes
S(1) C(21) C(22) 119.5(5) yes
N(5) C(21) C(22) 120.5(6) yes
C(21) C(22) C(23) 119.6(6) yes
C(22) C(23) C(24) 119.6(7) yes
C(23) C(24) C(25) 118.5(7) yes
N(5) C(25) C(24) 122.7(6) yes
S(2) C(26) N(6) 121.4(5) yes
S(2) C(26) C(27) 119.9(5) yes
N(6) C(26) C(27) 118.7(6) yes
C(26) C(27) C(28) 121.7(6) yes
C(27) C(28) C(29) 117.6(7) yes
C(28) C(29) C(30) 119.0(7) yes
N(6) C(30) C(29) 122.6(6) yes
N(7) C(31) C(32) 178.1(10) yes
N(1) C(1) H(4) 119.005 no
C(2) C(1) H(4) 119.012 no
C(1) C(2) H(3) 120.614 no
C(3) C(2) H(3) 120.613 no
C(2) C(3) H(2) 120.324 no
C(4) C(3) H(2) 120.315 no
C(3) C(4) H(1) 119.262 no
C(5) C(4) H(1) 119.252 no
C(6) C(7) H(5) 120.393 no
C(8) C(7) H(5) 120.393 no
C(7) C(8) H(6) 120.143 no
C(9) C(8) H(6) 120.153 no
C(8) C(9) H(7) 120.440 no
C(10) C(9) H(7) 120.438 no
N(2) C(10) H(8) 119.352 no
C(9) C(10) H(8) 119.342 no
N(3) C(11) H(9) 119.069 no
C(12) C(11) H(9) 119.064 no
C(11) C(12) H(10) 120.547 no
C(13) C(12) H(10) 120.550 no
C(12) C(13) H(11) 120.619 no
C(14) C(13) H(11) 120.626 no
C(13) C(14) H(12) 119.849 no
C(15) C(14) H(12) 119.856 no
C(16) C(17) H(13) 120.226 no
C(18) C(17) H(13) 120.243 no
C(17) C(18) H(14) 120.496 no
C(19) C(18) H(14) 120.494 no
C(18) C(19) H(15) 120.011 no
C(20) C(19) H(15) 120.008 no
N(4) C(20) H(16) 119.139 no
C(19) C(20) H(16) 119.137 no
C(21) C(22) H(17) 120.196 no
C(23) C(22) H(17) 120.213 no
C(22) C(23) H(18) 120.204 no
C(24) C(23) H(18) 120.212 no
C(23) C(24) H(19) 120.779 no
C(25) C(24) H(19) 120.758 no
N(5) C(25) H(20) 118.641 no
C(24) C(25) H(20) 118.643 no
C(26) C(27) H(21) 119.130 no
C(28) C(27) H(21) 119.139 no
C(27) C(28) H(22) 121.184 no
C(29) C(28) H(22) 121.193 no
C(28) C(29) H(23) 120.519 no
C(30) C(29) H(23) 120.525 no
N(6) C(30) H(24) 118.724 no
C(29) C(30) H(24) 118.714 no
C(31) C(32) H(25) 109.467 no
C(31) C(32) H(26) 109.474 no
C(31) C(32) H(27) 109.473 no
H(25) C(32) H(26) 109.474 no
H(25) C(32) H(27) 109.468 no
H(26) C(32) H(27) 109.472 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pt(1) Pt(2) 2.9767(5) yes
Pt(1) Pd(1) 2.9767(5) yes
Pt(1) S(2) 2.3096(16) yes
Pt(1) N(3) 2.058(6) yes
Pt(1) N(4) 2.026(5) yes
Pt(1) N(5) 2.023(5) yes
Pt(2) Pd(2) 2.9767(5) yes
Pt(2) S(1) 2.2974(17) yes
Pt(2) N(1) 2.018(6) yes
Pt(2) N(2) 2.045(6) yes
Pt(2) N(6) 2.032(5) yes
Pd(1) Pd(2) 2.9767(5) yes
Pd(1) S(1) 2.2974(17) yes
Pd(1) N(1) 2.018(6) yes
Pd(1) N(2) 2.045(6) yes
Pd(1) N(6) 2.032(5) yes
Pd(2) S(2) 2.3096(16) yes
Pd(2) N(3) 2.058(6) yes
Pd(2) N(4) 2.026(5) yes
Pd(2) N(5) 2.023(5) yes
S(1) C(21) 1.760(6) yes
S(2) C(26) 1.749(6) yes
P(1) F(1) 1.514(12) yes
P(1) F(2) 1.490(9) yes
P(1) F(3) 1.596(7) yes
P(1) F(4) 1.582(7) yes
P(1) F(5) 1.560(7) yes
P(1) F(6) 1.508(8) yes
P(2) F(7) 1.598(5) yes
P(2) F(8) 1.587(6) yes
P(2) F(9) 1.572(6) yes
P(2) F(10) 1.586(6) yes
P(2) F(11) 1.597(6) yes
P(2) F(12) 1.571(5) yes
N(1) C(1) 1.347(9) yes
N(1) C(5) 1.368(9) yes
N(2) C(6) 1.349(9) yes
N(2) C(10) 1.340(9) yes
N(3) C(11) 1.333(8) yes
N(3) C(15) 1.342(8) yes
N(4) C(16) 1.362(8) yes
N(4) C(20) 1.344(8) yes
N(5) C(21) 1.356(7) yes
N(5) C(25) 1.342(8) yes
N(6) C(26) 1.372(7) yes
N(6) C(30) 1.333(8) yes
N(7) C(31) 1.138(18) yes
C(1) C(2) 1.385(12) yes
C(2) C(3) 1.384(14) yes
C(3) C(4) 1.336(14) yes
C(4) C(5) 1.397(12) yes
C(5) C(6) 1.469(11) yes
C(6) C(7) 1.387(11) yes
C(7) C(8) 1.369(15) yes
C(8) C(9) 1.371(13) yes
C(9) C(10) 1.390(12) yes
C(11) C(12) 1.365(10) yes
C(12) C(13) 1.386(12) yes
C(13) C(14) 1.370(12) yes
C(14) C(15) 1.386(10) yes
C(15) C(16) 1.468(9) yes
C(16) C(17) 1.390(9) yes
C(17) C(18) 1.376(10) yes
C(18) C(19) 1.372(11) yes
C(19) C(20) 1.371(10) yes
C(21) C(22) 1.387(10) yes
C(22) C(23) 1.374(10) yes
C(23) C(24) 1.382(10) yes
C(24) C(25) 1.368(10) yes
C(26) C(27) 1.385(10) yes
C(27) C(28) 1.384(11) yes
C(28) C(29) 1.407(10) yes
C(29) C(30) 1.370(11) yes
C(31) C(32) 1.460(17) yes
C(1) H(4) 0.950 no
C(2) H(3) 0.950 no
C(3) H(2) 0.950 no
C(4) H(1) 0.950 no
C(7) H(5) 0.950 no
C(8) H(6) 0.950 no
C(9) H(7) 0.950 no
C(10) H(8) 0.950 no
C(11) H(9) 0.950 no
C(12) H(10) 0.950 no
C(13) H(11) 0.950 no
C(14) H(12) 0.950 no
C(17) H(13) 0.950 no
C(18) H(14) 0.950 no
C(19) H(15) 0.950 no
C(20) H(16) 0.950 no
C(22) H(17) 0.950 no
C(23) H(18) 0.950 no
C(24) H(19) 0.950 no
C(25) H(20) 0.950 no
C(27) H(21) 0.950 no
C(28) H(22) 0.950 no
C(29) H(23) 0.950 no
C(30) H(24) 0.950 no
C(32) H(25) 0.980 no
C(32) H(26) 0.980 no
C(32) H(27) 0.980 no
