# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2007
data_global
_journal_name_full Chem.Commun.
_journal_coden_Cambridge 0182
_publ_contact_author_name 'Juan Fornies'
_publ_contact_author_address
;
Dept. de Quimica Inorganica
Universidad de Zaragoza
Facultad de Ciencias
Zaragoza
50009
SPAIN
;
_publ_contact_author_email JUAN.FORNIES@UNIZAR.ES
_publ_section_title
;
Unusual luminescent octanuclear stellate platinacycle
self-assembled by Pt-Ag bonds
;
loop_
_publ_author_name
'Juan Fornies'
'L. Falvello'
'M. Angeles Garcia-Monforte'
'Elena Lalinde'
'Babil Menjon'
;
M.T.Moreno
;
'Milagros Tomas'
# Attachment 'ial34a_final.cif'
data_ial34a
_database_code_depnum_ccdc_archive 'CCDC 645527'
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety ' (C16 H36 N 1+)2, C24 H2 Cl20 O2 Pt2 2-'
_chemical_formula_sum 'C56 H74 Cl20 N2 O2 Pt2'
_chemical_formula_weight 1906.35
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'
Cl Cl 0.1484 0.1585 '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'
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_space_group_name_Hall '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a 12.8464(5)
_cell_length_b 16.2732(7)
_cell_length_c 18.0701(8)
_cell_angle_alpha 77.186(1)
_cell_angle_beta 73.546(1)
_cell_angle_gamma 82.648(1)
_cell_volume 3524.1(3)
_cell_formula_units_Z 2
_cell_measurement_temperature 100(2)
_cell_measurement_reflns_used 8208
_cell_measurement_theta_min 2.29
_cell_measurement_theta_max 26.68
_exptl_crystal_description plate
_exptl_crystal_colour colourless
_exptl_crystal_size_max 0.36
_exptl_crystal_size_mid 0.20
_exptl_crystal_size_min 0.03
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.797
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 1872
_exptl_absorpt_coefficient_mu 4.765
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_min 0.6056
_exptl_absorpt_correction_T_max 0.8703
_exptl_absorpt_process_details
;
SADABS (Bruker, 2001)
;
_exptl_special_details
;
The value of _exptl_absorpt_correction_T_max was calculated from
the crystal dimensions and absorption coefficient. The value of
exptl absorpt correction T min was derived from *_T_max and the
ratio of minimum to maximum apparent transmission given by SADABS.
;
_diffrn_ambient_temperature 100(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'D8 SMART Apex'
_diffrn_measurement_method \w-scans
_diffrn_detector_area_resol_mean 8.26
_diffrn_standards_number 0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time .
_diffrn_standards_decay_% .
_diffrn_reflns_number 31931
_diffrn_reflns_av_R_equivalents 0.0414
_diffrn_reflns_av_sigmaI/netI 0.0664
_diffrn_reflns_limit_h_min -16
_diffrn_reflns_limit_h_max 16
_diffrn_reflns_limit_k_min -21
_diffrn_reflns_limit_k_max 20
_diffrn_reflns_limit_l_min -23
_diffrn_reflns_limit_l_max 23
_diffrn_reflns_theta_min 1.77
_diffrn_reflns_theta_max 27.50
_reflns_number_total 15610
_reflns_number_gt 12314
_reflns_threshold_expression I>2s\(I)
_computing_data_collection 'SMART (Bruker, 2001)'
_computing_cell_refinement 'SAINT (Bruker, 2001)'
_computing_data_reduction 'SAINT (Bruker, 2001)'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics 'SHELXTL (Bruker, 2001)'
_computing_publication_material 'SHELXTL (Bruker, 2001)'
_refine_special_details
;
One of the two independent (NBu~4~)^+^ groups was disordered, with
14 of the 17 atoms distributed over two positions, which were modelled with
half-occupancy each. Similarity and distance restraints were used, as well
as rigid-bond restraints for the anisotropic displacement parameters.
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0444P)^2^+6.7262P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment constr
_refine_ls_extinction_method none
_refine_ls_extinction_coef .
_refine_ls_number_reflns 15610
_refine_ls_number_parameters 865
_refine_ls_number_restraints 698
_refine_ls_R_factor_all 0.0618
_refine_ls_R_factor_gt 0.0454
_refine_ls_wR_factor_ref 0.1102
_refine_ls_wR_factor_gt 0.1028
_refine_ls_goodness_of_fit_ref 1.028
_refine_ls_restrained_S_all 1.067
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.056448(17) 0.578883(15) 0.436973(14) 0.02349(7) Uani 1 1 d . . .
Cl2 Cl 0.29498(12) 0.57876(11) 0.30320(10) 0.0337(4) Uani 1 1 d . . .
Cl3 Cl 0.32490(13) 0.60122(11) 0.12579(10) 0.0390(4) Uani 1 1 d . . .
Cl4 Cl 0.12932(15) 0.65436(15) 0.05429(10) 0.0526(5) Uani 1 1 d . . .
Cl5 Cl -0.10295(14) 0.67571(13) 0.16335(10) 0.0435(4) Uani 1 1 d . . .
Cl6 Cl -0.14082(12) 0.64099(12) 0.34369(10) 0.0358(4) Uani 1 1 d . . .
Cl8 Cl 0.28130(13) 0.55758(10) 0.49850(10) 0.0338(4) Uani 1 1 d . . .
Cl9 Cl 0.38573(14) 0.70115(12) 0.52909(12) 0.0427(4) Uani 1 1 d . . .
Cl10 Cl 0.28484(18) 0.88546(12) 0.50160(13) 0.0527(5) Uani 1 1 d . . .
Cl11 Cl 0.07621(18) 0.92440(11) 0.44265(12) 0.0497(5) Uani 1 1 d . . .
Cl12 Cl -0.02767(14) 0.78360(11) 0.40560(12) 0.0433(4) Uani 1 1 d . . .
O1 O 0.0291(3) 0.5262(3) 0.5587(2) 0.0259(9) Uani 1 1 d . . .
C1 C 0.0776(5) 0.6122(4) 0.3213(4) 0.0239(13) Uani 1 1 d . . .
C2 C 0.1804(5) 0.6051(4) 0.2677(4) 0.0282(14) Uani 1 1 d . . .
C3 C 0.1962(5) 0.6155(4) 0.1870(4) 0.0282(14) Uani 1 1 d . . .
C4 C 0.1091(5) 0.6379(4) 0.1545(4) 0.0304(15) Uani 1 1 d . . .
C5 C 0.0064(5) 0.6473(4) 0.2036(4) 0.0319(15) Uani 1 1 d . . .
C6 C -0.0075(5) 0.6329(4) 0.2851(4) 0.0275(14) Uani 1 1 d . . .
C7 C 0.1307(5) 0.6730(4) 0.4489(4) 0.0292(14) Uani 1 1 d . . .
C8 C 0.2229(5) 0.6598(4) 0.4781(4) 0.0280(14) Uani 1 1 d . . .
C9 C 0.2708(5) 0.7231(4) 0.4942(4) 0.0302(14) Uani 1 1 d . . .
C10 C 0.2261(6) 0.8054(4) 0.4829(4) 0.0351(15) Uani 1 1 d . . .
C11 C 0.1339(6) 0.8221(4) 0.4554(4) 0.0315(15) Uani 1 1 d . . .
C12 C 0.0886(5) 0.7576(4) 0.4390(4) 0.0293(14) Uani 1 1 d . . .
Pt2 Pt 0.548063(19) 0.923144(16) 0.955481(14) 0.02712(7) Uani 1 1 d . . .
Cl14 Cl 0.50798(14) 0.72144(13) 1.03229(13) 0.0513(5) Uani 1 1 d . . .
Cl15 Cl 0.68656(17) 0.57654(12) 1.03698(13) 0.0513(5) Uani 1 1 d . . .
Cl16 Cl 0.92968(15) 0.61427(12) 0.97455(11) 0.0428(4) Uani 1 1 d . . .
Cl17 Cl 0.99205(13) 0.80223(12) 0.92432(11) 0.0387(4) Uani 1 1 d . . .
Cl18 Cl 0.81463(13) 0.94770(11) 0.91669(11) 0.0356(4) Uani 1 1 d . . .
Cl20 Cl 0.31270(13) 0.84815(13) 0.96963(11) 0.0459(5) Uani 1 1 d . . .
Cl21 Cl 0.25089(15) 0.79917(15) 0.83376(14) 0.0560(6) Uani 1 1 d . . .
Cl22 Cl 0.40728(17) 0.82513(14) 0.66550(12) 0.0538(5) Uani 1 1 d . . .
Cl23 Cl 0.63199(15) 0.89754(12) 0.63487(10) 0.0408(4) Uani 1 1 d . . .
Cl24 Cl 0.70262(12) 0.93742(11) 0.77113(10) 0.0333(4) Uani 1 1 d . . .
O2 O 0.5732(3) 0.9758(3) 1.0445(2) 0.0306(10) Uani 1 1 d . . .
C13 C 0.6639(5) 0.8310(4) 0.9646(4) 0.0282(14) Uani 1 1 d . . .
C14 C 0.6427(5) 0.7463(5) 0.9949(4) 0.0345(15) Uani 1 1 d . . .
C15 C 0.7220(6) 0.6800(4) 0.9997(4) 0.0369(16) Uani 1 1 d . . .
C16 C 0.8303(5) 0.6967(5) 0.9749(4) 0.0336(15) Uani 1 1 d . . .
C17 C 0.8563(5) 0.7804(4) 0.9498(4) 0.0312(15) Uani 1 1 d . . .
C18 C 0.7751(5) 0.8443(4) 0.9451(4) 0.0291(14) Uani 1 1 d . . .
C19 C 0.5100(5) 0.8878(4) 0.8696(4) 0.0258(13) Uani 1 1 d . . .
C20 C 0.4065(5) 0.8595(4) 0.8777(4) 0.0323(15) Uani 1 1 d . . .
C21 C 0.3760(5) 0.8391(4) 0.8164(4) 0.0343(15) Uani 1 1 d . . .
C22 C 0.4444(6) 0.8503(4) 0.7414(4) 0.0359(16) Uani 1 1 d . . .
C23 C 0.5460(5) 0.8807(4) 0.7298(4) 0.0300(14) Uani 1 1 d . . .
C24 C 0.5758(5) 0.8980(4) 0.7915(4) 0.0261(13) Uani 1 1 d . . .
N1 N 0.8663(4) 0.6820(3) 0.7175(3) 0.0265(11) Uani 1 1 d D . .
C25 C 0.9184(5) 0.7642(4) 0.6757(4) 0.0290(14) Uani 1 1 d D . .
H25A H 0.9788 0.7522 0.6305 0.035 Uiso 1 1 calc R . .
H25B H 0.8637 0.8031 0.6540 0.035 Uiso 1 1 calc R . .
C26 C 0.9622(5) 0.8098(4) 0.7228(4) 0.0301(14) Uani 1 1 d D . .
H26A H 1.0246 0.7756 0.7387 0.036 Uiso 1 1 calc R . .
H26B H 0.9052 0.8178 0.7712 0.036 Uiso 1 1 calc R . .
C27 C 0.9983(6) 0.8950(4) 0.6744(4) 0.0399(17) Uani 1 1 d D . .
H27A H 1.0545 0.8860 0.6260 0.048 Uiso 1 1 calc R . .
H27B H 0.9354 0.9281 0.6584 0.048 Uiso 1 1 calc R . .
C28 C 1.0437(7) 0.9456(5) 0.7167(5) 0.047(2) Uani 1 1 d D . .
H28A H 1.0652 0.9995 0.6820 0.071 Uiso 1 1 calc R . .
H28B H 1.1073 0.9140 0.7316 0.071 Uiso 1 1 calc R . .
H28C H 0.9881 0.9562 0.7641 0.071 Uiso 1 1 calc R . .
C29 C 0.8494(5) 0.6373(4) 0.6564(4) 0.0293(14) Uani 1 1 d D . .
H29A H 0.9188 0.6343 0.6152 0.035 Uiso 1 1 calc R . .
H29B H 0.8312 0.5787 0.6821 0.035 Uiso 1 1 calc R . .
C30 C 0.7615(5) 0.6788(4) 0.6172(4) 0.0317(15) Uani 1 1 d D . .
H30A H 0.7765 0.7385 0.5933 0.038 Uiso 1 1 calc R . .
H30B H 0.6902 0.6781 0.6570 0.038 Uiso 1 1 calc R . .
C31 C 0.7574(5) 0.6323(4) 0.5543(4) 0.0285(14) Uani 1 1 d D . .
H31A H 0.8247 0.6410 0.5108 0.034 Uiso 1 1 calc R . .
H31B H 0.7558 0.5711 0.5768 0.034 Uiso 1 1 calc R . .
C32 C 0.6614(6) 0.6603(5) 0.5217(5) 0.0446(19) Uani 1 1 d D . .
H32A H 0.6632 0.6278 0.4816 0.067 Uiso 1 1 calc R . .
H32B H 0.6635 0.7205 0.4978 0.067 Uiso 1 1 calc R . .
H32C H 0.5944 0.6509 0.5641 0.067 Uiso 1 1 calc R . .
C33 C 0.9391(5) 0.6258(4) 0.7638(4) 0.0339(15) Uani 1 1 d D . .
H33A H 0.9503 0.6564 0.8022 0.041 Uiso 1 1 calc R . .
H33B H 0.9004 0.5750 0.7941 0.041 Uiso 1 1 calc R . .
C34 C 1.0481(6) 0.5975(5) 0.7165(5) 0.0457(19) Uani 1 1 d D . .
H34A H 1.0829 0.6470 0.6795 0.055 Uiso 1 1 calc R . .
H34B H 1.0385 0.5577 0.6851 0.055 Uiso 1 1 calc R . .
C35 C 1.1221(7) 0.5546(5) 0.7681(6) 0.059(3) Uani 1 1 d D . .
H35A H 1.0798 0.5156 0.8136 0.071 Uiso 1 1 calc R . .
H35B H 1.1812 0.5204 0.7376 0.071 Uiso 1 1 calc R . .
C36 C 1.1721(7) 0.6149(6) 0.7980(6) 0.061(2) Uani 1 1 d D . .
H36A H 1.2171 0.5829 0.8318 0.092 Uiso 1 1 calc R . .
H36B H 1.1143 0.6490 0.8284 0.092 Uiso 1 1 calc R . .
H36C H 1.2174 0.6519 0.7534 0.092 Uiso 1 1 calc R . .
C37 C 0.7578(5) 0.7017(4) 0.7740(4) 0.0299(14) Uani 1 1 d D . .
H37A H 0.7722 0.7276 0.8145 0.036 Uiso 1 1 calc R . .
H37B H 0.7150 0.7446 0.7444 0.036 Uiso 1 1 calc R . .
C38 C 0.6880(5) 0.6278(4) 0.8158(4) 0.0350(15) Uani 1 1 d D . .
H38A H 0.7119 0.5976 0.8628 0.042 Uiso 1 1 calc R . .
H38B H 0.6966 0.5877 0.7802 0.042 Uiso 1 1 calc R . .
C39 C 0.5689(5) 0.6602(5) 0.8405(5) 0.0462(19) Uani 1 1 d D . .
H39A H 0.5626 0.7046 0.8715 0.055 Uiso 1 1 calc R . .
H39B H 0.5444 0.6863 0.7928 0.055 Uiso 1 1 calc R . .
C40 C 0.4949(6) 0.5913(5) 0.8890(6) 0.065(3) Uani 1 1 d D . .
H40A H 0.4198 0.6156 0.9033 0.097 Uiso 1 1 calc R . .
H40B H 0.5177 0.5660 0.9369 0.097 Uiso 1 1 calc R . .
H40C H 0.4993 0.5478 0.8582 0.097 Uiso 1 1 calc R . .
N2 N 0.5619(4) 0.8187(3) 0.2646(3) 0.0467(12) Uani 1 1 d DU . .
C41 C 0.4382(8) 0.8388(9) 0.2817(8) 0.0437(17) Uani 0.50 1 d PDU A 1
H41A H 0.4039 0.8015 0.3318 0.052 Uiso 0.50 1 calc PR A 1
H41B H 0.4226 0.8976 0.2903 0.052 Uiso 0.50 1 calc PR A 1
C42 C 0.3848(6) 0.8303(5) 0.2235(5) 0.0502(12) Uani 0.50 1 d PDU A 1
H42A H 0.4123 0.7758 0.2069 0.060 Uiso 0.50 1 calc PR A 1
H42B H 0.4083 0.8755 0.1769 0.060 Uiso 0.50 1 calc PR A 1
C43 C 0.2637(9) 0.8337(9) 0.2455(9) 0.0449(18) Uani 0.50 1 d PDU A 1
H43A H 0.2344 0.8864 0.2652 0.054 Uiso 0.50 1 calc PR A 1
H43B H 0.2386 0.7855 0.2887 0.054 Uiso 0.50 1 calc PR A 1
C44 C 0.2190(13) 0.8308(11) 0.1769(10) 0.045(3) Uani 0.50 1 d PDU A 1
H44A H 0.1393 0.8336 0.1941 0.068 Uiso 0.50 1 calc PR A 1
H44B H 0.2460 0.7780 0.1581 0.068 Uiso 0.50 1 calc PR A 1
H44C H 0.2427 0.8789 0.1342 0.068 Uiso 0.50 1 calc PR A 1
C45 C 0.6173(9) 0.8892(9) 0.2010(8) 0.0477(19) Uani 0.50 1 d PDU A 1
H45A H 0.6021 0.8859 0.1510 0.057 Uiso 0.50 1 calc PR A 1
H45B H 0.5833 0.9438 0.2148 0.057 Uiso 0.50 1 calc PR A 1
C46 C 0.7348(6) 0.8902(5) 0.1869(5) 0.0566(14) Uani 0.50 1 d PDU A 1
H46A H 0.7691 0.8387 0.1666 0.068 Uiso 0.50 1 calc PR A 1
H46B H 0.7504 0.8858 0.2383 0.068 Uiso 0.50 1 calc PR A 1
C47 C 0.7887(11) 0.9627(10) 0.1329(10) 0.055(2) Uani 0.50 1 d PDU A 1
H47A H 0.7617 0.9721 0.0853 0.066 Uiso 0.50 1 calc PR A 1
H47B H 0.7606 1.0123 0.1579 0.066 Uiso 0.50 1 calc PR A 1
C48 C 0.9045(11) 0.9665(13) 0.1058(12) 0.058(3) Uani 0.50 1 d PDU A 1
H48A H 0.9222 1.0194 0.0681 0.086 Uiso 0.50 1 calc PR A 1
H48B H 0.9363 0.9186 0.0801 0.086 Uiso 0.50 1 calc PR A 1
H48C H 0.9343 0.9639 0.1506 0.086 Uiso 0.50 1 calc PR A 1
C49 C 0.5814(12) 0.8289(8) 0.3412(5) 0.0440(18) Uani 0.50 1 d PDU A 1
H49A H 0.6573 0.8071 0.3397 0.053 Uiso 0.50 1 calc PR A 1
H49B H 0.5341 0.7900 0.3839 0.053 Uiso 0.50 1 calc PR A 1
C50 C 0.5655(12) 0.9138(8) 0.3674(8) 0.0469(17) Uani 0.50 1 d PDU A 1
H50A H 0.4873 0.9328 0.3777 0.056 Uiso 0.50 1 calc PR A 1
H50B H 0.6055 0.9558 0.3234 0.056 Uiso 0.50 1 calc PR A 1
C51 C 0.6035(12) 0.9137(10) 0.4415(9) 0.045(2) Uani 0.50 1 d PDU A 1
H51A H 0.5785 0.9681 0.4589 0.054 Uiso 0.50 1 calc PR A 1
H51B H 0.5695 0.8681 0.4845 0.054 Uiso 0.50 1 calc PR A 1
C52 C 0.7266(12) 0.9008(12) 0.4268(13) 0.048(3) Uani 0.50 1 d PDU A 1
H52A H 0.7466 0.9013 0.4752 0.071 Uiso 0.50 1 calc PR A 1
H52B H 0.7607 0.9465 0.3851 0.071 Uiso 0.50 1 calc PR A 1
H52C H 0.7518 0.8465 0.4106 0.071 Uiso 0.50 1 calc PR A 1
C53 C 0.6015(10) 0.7311(5) 0.2475(8) 0.0427(17) Uani 0.50 1 d PDU A 1
H53A H 0.5880 0.7271 0.1972 0.051 Uiso 0.50 1 calc PR A 1
H53B H 0.6810 0.7230 0.2411 0.051 Uiso 0.50 1 calc PR A 1
C54 C 0.5468(11) 0.6610(7) 0.3115(8) 0.0384(17) Uani 0.50 1 d PDU A 1
H54A H 0.4666 0.6709 0.3243 0.046 Uiso 0.50 1 calc PR A 1
H54B H 0.5710 0.6553 0.3598 0.046 Uiso 0.50 1 calc PR A 1
C55 C 0.5851(15) 0.5825(8) 0.2737(9) 0.042(2) Uani 0.50 1 d PDU A 1
H55A H 0.5512 0.5857 0.2302 0.050 Uiso 0.50 1 calc PR A 1
H55B H 0.6651 0.5801 0.2519 0.050 Uiso 0.50 1 calc PR A 1
C56 C 0.5526(11) 0.5039(8) 0.3362(9) 0.038(2) Uani 0.50 1 d PDU A 1
H56A H 0.5777 0.4535 0.3129 0.057 Uiso 0.50 1 calc PR A 1
H56B H 0.4732 0.5060 0.3566 0.057 Uiso 0.50 1 calc PR A 1
H56C H 0.5858 0.5014 0.3793 0.057 Uiso 0.50 1 calc PR A 1
C41B C 0.4969(9) 0.8329(10) 0.2038(6) 0.0530(17) Uani 0.50 1 d PDU A 2
H41C H 0.5139 0.8890 0.1702 0.064 Uiso 0.50 1 calc PR A 2
H41D H 0.5276 0.7908 0.1699 0.064 Uiso 0.50 1 calc PR A 2
C42B C 0.3848(6) 0.8303(5) 0.2235(5) 0.0502(12) Uani 0.50 1 d PDU A 2
H42C H 0.3570 0.8701 0.2600 0.060 Uiso 0.50 1 calc PR A 2
H42D H 0.3707 0.7733 0.2561 0.060 Uiso 0.50 1 calc PR A 2
C43B C 0.3088(10) 0.8450(10) 0.1741(9) 0.0511(18) Uani 0.50 1 d PDU A 2
H43C H 0.3285 0.8013 0.1411 0.061 Uiso 0.50 1 calc PR A 2
H43D H 0.3239 0.9001 0.1379 0.061 Uiso 0.50 1 calc PR A 2
C44B C 0.1882(11) 0.8460(13) 0.2090(12) 0.055(3) Uani 0.50 1 d PDU A 2
H44D H 0.1515 0.8562 0.1668 0.083 Uiso 0.50 1 calc PR A 2
H44E H 0.1648 0.8909 0.2396 0.083 Uiso 0.50 1 calc PR A 2
H44F H 0.1695 0.7913 0.2435 0.083 Uiso 0.50 1 calc PR A 2
C45B C 0.6756(7) 0.8160(8) 0.2092(8) 0.0541(18) Uani 0.50 1 d PDU A 2
H45C H 0.7197 0.7694 0.2339 0.065 Uiso 0.50 1 calc PR A 2
H45D H 0.6697 0.8009 0.1604 0.065 Uiso 0.50 1 calc PR A 2
C46B C 0.7348(6) 0.8902(5) 0.1869(5) 0.0566(14) Uani 0.50 1 d PDU A 2
H46C H 0.7567 0.8952 0.2339 0.068 Uiso 0.50 1 calc PR A 2
H46D H 0.6815 0.9385 0.1780 0.068 Uiso 0.50 1 calc PR A 2
C47B C 0.8301(11) 0.9049(12) 0.1213(9) 0.058(2) Uani 0.50 1 d PDU A 2
H47C H 0.8504 0.8510 0.1023 0.070 Uiso 0.50 1 calc PR A 2
H47D H 0.8053 0.9458 0.0792 0.070 Uiso 0.50 1 calc PR A 2
C48B C 0.9285(13) 0.9336(14) 0.1237(13) 0.066(4) Uani 0.50 1 d PDU A 2
H48D H 0.9801 0.9388 0.0715 0.099 Uiso 0.50 1 calc PR A 2
H48E H 0.9597 0.8931 0.1620 0.099 Uiso 0.50 1 calc PR A 2
H48F H 0.9138 0.9889 0.1392 0.099 Uiso 0.50 1 calc PR A 2
C49B C 0.5286(12) 0.8823(8) 0.3187(8) 0.0551(18) Uani 0.50 1 d PDU A 2
H49C H 0.5392 0.9409 0.2891 0.066 Uiso 0.50 1 calc PR A 2
H49D H 0.4521 0.8780 0.3505 0.066 Uiso 0.50 1 calc PR A 2
C50B C 0.6049(13) 0.8539(9) 0.3669(10) 0.0524(18) Uani 0.50 1 d PDU A 2
H50C H 0.6784 0.8402 0.3341 0.063 Uiso 0.50 1 calc PR A 2
H50D H 0.5804 0.8034 0.4073 0.063 Uiso 0.50 1 calc PR A 2
C51B C 0.6052(13) 0.9299(10) 0.4054(11) 0.0540(19) Uani 0.50 1 d PDU A 2
H51C H 0.5971 0.9830 0.3676 0.065 Uiso 0.50 1 calc PR A 2
H51D H 0.5419 0.9288 0.4520 0.065 Uiso 0.50 1 calc PR A 2
C52B C 0.7067(14) 0.9294(12) 0.4302(14) 0.055(3) Uani 0.50 1 d PDU A 2
H52D H 0.7038 0.9795 0.4526 0.083 Uiso 0.50 1 calc PR A 2
H52E H 0.7698 0.9300 0.3844 0.083 Uiso 0.50 1 calc PR A 2
H52F H 0.7131 0.8784 0.4697 0.083 Uiso 0.50 1 calc PR A 2
C53B C 0.5586(12) 0.7246(4) 0.2989(8) 0.0472(19) Uani 0.50 1 d PDU A 2
H53C H 0.6186 0.7105 0.3249 0.057 Uiso 0.50 1 calc PR A 2
H53D H 0.4904 0.7186 0.3417 0.057 Uiso 0.50 1 calc PR A 2
C54B C 0.5643(13) 0.6551(7) 0.2568(9) 0.0474(18) Uani 0.50 1 d PDU A 2
H54C H 0.4974 0.6600 0.2389 0.057 Uiso 0.50 1 calc PR A 2
H54D H 0.6267 0.6625 0.2094 0.057 Uiso 0.50 1 calc PR A 2
C55B C 0.5762(17) 0.5698(8) 0.3032(10) 0.046(2) Uani 0.50 1 d PDU A 2
H55C H 0.6466 0.5656 0.3165 0.055 Uiso 0.50 1 calc PR A 2
H55D H 0.5189 0.5674 0.3535 0.055 Uiso 0.50 1 calc PR A 2
C56B C 0.5728(14) 0.4926(9) 0.2756(11) 0.056(3) Uani 0.50 1 d PDU A 2
H56D H 0.5784 0.4434 0.3172 0.085 Uiso 0.50 1 calc PR A 2
H56E H 0.6337 0.4888 0.2290 0.085 Uiso 0.50 1 calc PR A 2
H56F H 0.5040 0.4936 0.2619 0.085 Uiso 0.50 1 calc PR A 2
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 0.02046(11) 0.02625(13) 0.02460(13) -0.00501(10) -0.00797(9) 0.00001(9)
Cl2 0.0198(7) 0.0427(10) 0.0372(9) -0.0035(7) -0.0093(6) -0.0015(6)
Cl3 0.0260(7) 0.0437(10) 0.0341(9) 0.0053(8) 0.0033(7) -0.0028(7)
Cl4 0.0405(10) 0.0838(16) 0.0234(9) 0.0053(9) -0.0063(8) -0.0006(10)
Cl5 0.0321(8) 0.0660(13) 0.0311(9) -0.0027(9) -0.0154(7) 0.0056(8)
Cl6 0.0195(7) 0.0552(11) 0.0310(8) -0.0072(8) -0.0075(6) 0.0031(7)
Cl8 0.0310(8) 0.0325(9) 0.0431(10) -0.0091(7) -0.0193(7) 0.0034(6)
Cl9 0.0412(9) 0.0463(11) 0.0513(11) -0.0128(9) -0.0250(9) -0.0071(8)
Cl10 0.0684(13) 0.0373(10) 0.0628(14) -0.0112(9) -0.0277(11) -0.0153(9)
Cl11 0.0741(13) 0.0245(9) 0.0528(12) -0.0054(8) -0.0260(10) 0.0056(9)
Cl12 0.0370(9) 0.0357(10) 0.0600(12) -0.0086(9) -0.0234(9) 0.0097(7)
O1 0.031(2) 0.023(2) 0.018(2) -0.0053(17) 0.0052(17) -0.0058(17)
C1 0.022(3) 0.020(3) 0.027(3) -0.005(3) -0.006(2) 0.002(2)
C2 0.024(3) 0.022(3) 0.036(4) 0.000(3) -0.007(3) -0.004(2)
C3 0.023(3) 0.023(3) 0.030(3) 0.004(3) 0.000(3) -0.003(2)
C4 0.032(3) 0.033(4) 0.019(3) 0.006(3) -0.003(3) -0.005(3)
C5 0.026(3) 0.038(4) 0.030(4) -0.001(3) -0.011(3) 0.002(3)
C6 0.023(3) 0.031(4) 0.021(3) 0.002(3) -0.002(2) 0.000(3)
C7 0.021(3) 0.032(4) 0.034(4) -0.005(3) -0.007(3) 0.001(3)
C8 0.026(3) 0.030(3) 0.029(3) -0.008(3) -0.009(3) 0.002(3)
C9 0.029(3) 0.037(4) 0.027(3) -0.009(3) -0.010(3) -0.002(3)
C10 0.043(4) 0.034(4) 0.028(4) -0.004(3) -0.006(3) -0.012(3)
C11 0.044(4) 0.021(3) 0.025(3) 0.000(3) -0.006(3) 0.001(3)
C12 0.031(3) 0.030(4) 0.026(3) -0.003(3) -0.010(3) 0.000(3)
Pt2 0.02490(12) 0.03268(15) 0.02336(13) -0.00698(11) -0.00326(10) -0.00489(10)
Cl14 0.0343(9) 0.0438(11) 0.0635(13) -0.0012(10) 0.0049(9) -0.0154(8)
Cl15 0.0594(12) 0.0321(10) 0.0537(12) 0.0077(9) -0.0099(10) -0.0120(9)
Cl16 0.0474(10) 0.0388(10) 0.0422(10) -0.0022(8) -0.0198(8) 0.0052(8)
Cl17 0.0285(8) 0.0444(10) 0.0426(10) 0.0001(8) -0.0148(7) -0.0033(7)
Cl18 0.0299(8) 0.0336(9) 0.0427(10) -0.0022(7) -0.0095(7) -0.0088(7)
Cl20 0.0279(8) 0.0665(13) 0.0412(10) -0.0144(9) 0.0021(7) -0.0145(8)
Cl21 0.0378(10) 0.0731(15) 0.0694(14) -0.0267(12) -0.0194(10) -0.0143(9)
Cl22 0.0613(12) 0.0659(14) 0.0487(12) -0.0236(10) -0.0294(10) -0.0007(10)
Cl23 0.0492(10) 0.0421(10) 0.0265(8) -0.0079(7) -0.0075(8) 0.0104(8)
Cl24 0.0286(7) 0.0366(9) 0.0302(8) -0.0042(7) -0.0014(7) -0.0042(6)
O2 0.033(2) 0.036(3) 0.022(2) -0.008(2) -0.0045(19) -0.0013(19)
C13 0.025(3) 0.038(4) 0.021(3) -0.005(3) -0.003(3) -0.011(3)
C14 0.032(3) 0.040(4) 0.030(4) -0.004(3) -0.002(3) -0.015(3)
C15 0.045(4) 0.033(4) 0.028(4) 0.002(3) -0.004(3) -0.009(3)
C16 0.034(3) 0.041(4) 0.022(3) -0.001(3) -0.008(3) -0.001(3)
C17 0.029(3) 0.042(4) 0.024(3) -0.005(3) -0.010(3) -0.004(3)
C18 0.030(3) 0.031(4) 0.023(3) -0.006(3) 0.000(3) -0.007(3)
C19 0.027(3) 0.019(3) 0.026(3) -0.003(3) -0.001(3) 0.002(2)
C20 0.025(3) 0.039(4) 0.034(4) -0.013(3) -0.005(3) -0.002(3)
C21 0.028(3) 0.033(4) 0.046(4) -0.014(3) -0.013(3) 0.002(3)
C22 0.046(4) 0.032(4) 0.036(4) -0.015(3) -0.017(3) 0.007(3)
C23 0.032(3) 0.021(3) 0.033(4) -0.008(3) -0.006(3) 0.009(3)
C24 0.024(3) 0.026(3) 0.026(3) -0.006(3) -0.004(3) 0.001(2)
N1 0.029(3) 0.025(3) 0.027(3) -0.006(2) -0.010(2) 0.003(2)
C25 0.031(3) 0.027(3) 0.028(3) -0.005(3) -0.009(3) 0.002(3)
C26 0.029(3) 0.027(3) 0.033(4) 0.001(3) -0.010(3) -0.004(3)
C27 0.038(4) 0.042(4) 0.036(4) 0.002(3) -0.006(3) -0.015(3)
C28 0.059(5) 0.035(4) 0.045(5) 0.008(4) -0.014(4) -0.023(4)
C29 0.032(3) 0.027(3) 0.033(4) -0.010(3) -0.015(3) 0.005(3)
C30 0.030(3) 0.031(4) 0.037(4) -0.009(3) -0.015(3) 0.009(3)
C31 0.030(3) 0.031(4) 0.023(3) -0.004(3) -0.008(3) 0.004(3)
C32 0.037(4) 0.059(5) 0.043(4) -0.015(4) -0.023(3) 0.012(3)
C33 0.041(4) 0.029(4) 0.038(4) -0.002(3) -0.024(3) 0.003(3)
C34 0.045(4) 0.047(5) 0.056(5) -0.019(4) -0.030(4) 0.011(3)
C35 0.056(5) 0.048(5) 0.095(7) -0.022(5) -0.054(5) 0.013(4)
C36 0.054(5) 0.069(6) 0.075(7) -0.019(5) -0.037(5) -0.007(4)
C37 0.033(3) 0.032(4) 0.024(3) -0.006(3) -0.005(3) 0.000(3)
C38 0.042(4) 0.031(4) 0.033(4) -0.002(3) -0.012(3) -0.009(3)
C39 0.041(4) 0.036(4) 0.054(5) -0.014(4) 0.004(4) -0.007(3)
C40 0.043(4) 0.033(4) 0.102(8) -0.004(5) 0.004(5) -0.013(4)
N2 0.037(2) 0.045(3) 0.049(3) 0.008(2) -0.012(2) 0.001(2)
C41 0.042(3) 0.029(3) 0.060(4) 0.000(3) -0.020(3) 0.001(3)
C42 0.052(2) 0.035(3) 0.064(3) -0.001(2) -0.023(2) 0.000(2)
C43 0.048(3) 0.031(3) 0.059(4) -0.001(3) -0.025(3) -0.002(3)
C44 0.050(5) 0.033(5) 0.056(6) -0.006(5) -0.020(5) -0.006(5)
C45 0.046(3) 0.048(3) 0.048(3) -0.009(3) -0.008(3) -0.011(3)
C46 0.051(2) 0.056(3) 0.057(3) -0.009(2) -0.002(2) -0.014(2)
C47 0.051(3) 0.058(4) 0.054(4) -0.008(4) -0.005(3) -0.017(3)
C48 0.051(5) 0.065(7) 0.054(6) -0.007(6) -0.009(5) -0.016(5)
C49 0.043(4) 0.037(4) 0.049(4) -0.003(3) -0.013(3) 0.003(4)
C50 0.047(4) 0.039(4) 0.050(4) -0.002(3) -0.014(3) 0.004(3)
C51 0.049(4) 0.035(5) 0.048(4) -0.005(4) -0.011(4) 0.002(4)
C52 0.050(5) 0.039(7) 0.053(6) -0.007(6) -0.013(5) -0.003(5)
C53 0.035(3) 0.045(3) 0.047(4) -0.007(3) -0.010(3) -0.003(3)
C54 0.033(3) 0.042(3) 0.044(4) -0.009(3) -0.016(3) -0.001(3)
C55 0.036(3) 0.043(3) 0.048(4) -0.008(3) -0.014(4) 0.001(3)
C56 0.032(5) 0.039(4) 0.047(6) -0.012(4) -0.015(5) 0.001(4)
C41B 0.052(3) 0.037(4) 0.066(4) 0.001(3) -0.020(3) 0.002(3)
C42B 0.052(2) 0.035(3) 0.064(3) -0.001(2) -0.023(2) 0.000(2)
C43B 0.053(3) 0.037(3) 0.063(4) -0.001(3) -0.022(3) -0.001(3)
C44B 0.054(4) 0.039(6) 0.070(7) -0.001(6) -0.019(5) -0.007(5)
C45B 0.048(3) 0.055(3) 0.055(3) -0.008(3) -0.006(3) -0.010(3)
C46B 0.051(2) 0.056(3) 0.057(3) -0.009(2) -0.002(2) -0.014(2)
C47B 0.053(3) 0.061(4) 0.055(4) -0.009(4) -0.002(3) -0.017(3)
C48B 0.056(5) 0.079(8) 0.062(7) -0.014(7) -0.002(6) -0.023(6)
C49B 0.053(4) 0.046(4) 0.056(4) 0.001(3) -0.010(3) 0.004(4)
C50B 0.052(4) 0.043(4) 0.054(4) -0.001(3) -0.011(3) 0.005(3)
C51B 0.054(4) 0.040(4) 0.059(4) -0.003(4) -0.008(4) 0.005(4)
C52B 0.059(6) 0.039(7) 0.061(6) -0.006(6) -0.009(5) -0.002(5)
C53B 0.040(4) 0.047(3) 0.051(4) -0.006(3) -0.012(3) 0.002(3)
C54B 0.039(3) 0.049(3) 0.052(4) -0.006(3) -0.012(3) -0.001(3)
C55B 0.038(3) 0.047(3) 0.052(4) -0.008(3) -0.014(4) 0.002(3)
C56B 0.051(5) 0.051(4) 0.064(6) -0.011(5) -0.012(6) -0.001(5)
_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 C7 1.984(7) . ?
Pt1 C1 1.987(6) . ?
Pt1 O1 2.120(4) . ?
Pt1 O1 2.124(4) 2_566 ?
Pt1 Pt1 3.2203(5) 2_566 ?
Cl2 C2 1.735(6) . ?
Cl3 C3 1.729(6) . ?
Cl4 C4 1.719(6) . ?
Cl5 C5 1.726(6) . ?
Cl6 C6 1.746(6) . ?
Cl8 C8 1.741(6) . ?
Cl9 C9 1.731(6) . ?
Cl10 C10 1.723(7) . ?
Cl11 C11 1.728(6) . ?
Cl12 C12 1.735(6) . ?
O1 Pt1 2.124(4) 2_566 ?
C1 C6 1.397(8) . ?
C1 C2 1.408(8) . ?
C2 C3 1.389(9) . ?
C3 C4 1.379(9) . ?
C4 C5 1.377(9) . ?
C5 C6 1.402(9) . ?
C7 C8 1.403(8) . ?
C7 C12 1.406(9) . ?
C8 C9 1.385(9) . ?
C9 C10 1.383(10) . ?
C10 C11 1.384(9) . ?
C11 C12 1.386(9) . ?
Pt2 C19 1.969(6) . ?
Pt2 C13 1.988(7) . ?
Pt2 O2 2.099(4) . ?
Pt2 O2 2.115(4) 2_677 ?
Pt2 Pt2 3.2000(5) 2_677 ?
Cl14 C14 1.735(7) . ?
Cl15 C15 1.737(7) . ?
Cl16 C16 1.728(7) . ?
Cl17 C17 1.734(6) . ?
Cl18 C18 1.744(7) . ?
Cl20 C20 1.742(7) . ?
Cl21 C21 1.731(7) . ?
Cl22 C22 1.716(7) . ?
Cl23 C23 1.742(7) . ?
Cl24 C24 1.739(6) . ?
O2 Pt2 2.115(4) 2_677 ?
C13 C14 1.396(9) . ?
C13 C18 1.403(8) . ?
C14 C15 1.392(10) . ?
C15 C16 1.378(9) . ?
C16 C17 1.390(10) . ?
C17 C18 1.382(9) . ?
C19 C24 1.410(8) . ?
C19 C20 1.421(9) . ?
C20 C21 1.389(9) . ?
C21 C22 1.378(10) . ?
C22 C23 1.398(10) . ?
C23 C24 1.371(9) . ?
N1 C33 1.515(7) . ?
N1 C25 1.517(7) . ?
N1 C37 1.521(7) . ?
N1 C29 1.526(7) . ?
C25 C26 1.500(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.516(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.502(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.509(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.515(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.492(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.495(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.517(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.503(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.519(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.527(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.514(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N2 C45 1.518(10) . ?
N2 C53 1.5189(11) . ?
N2 C49B 1.5190(11) . ?
N2 C53B 1.5204(11) . ?
N2 C45B 1.5205(11) . ?
N2 C41B 1.5205(11) . ?
N2 C49 1.5209(11) . ?
N2 C41 1.536(10) . ?
C41 C42 1.447(12) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.489(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.518(13) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.460(11) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.464(12) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.433(14) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.530(13) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.551(13) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.522(14) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.514(13) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.540(13) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.522(13) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C43B C44B 1.498(14) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C47B C48B 1.417(14) . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C49B C50B 1.457(13) . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?
C50B C51B 1.549(14) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C51B C52B 1.492(14) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C53B C54B 1.479(13) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C54B C55B 1.469(13) . ?
C54B H54C 0.9900 . ?
C54B H54D 0.9900 . ?
C55B C56B 1.462(14) . ?
C55B H55C 0.9900 . ?
C55B H55D 0.9900 . ?
C56B H56D 0.9800 . ?
C56B H56E 0.9800 . ?
C56B H56F 0.9800 . ?
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
C7 Pt1 C1 96.9(3) . . ?
C7 Pt1 O1 90.9(2) . . ?
C1 Pt1 O1 171.8(2) . . ?
C7 Pt1 O1 172.1(2) . 2_566 ?
C1 Pt1 O1 90.9(2) . 2_566 ?
O1 Pt1 O1 81.29(17) . 2_566 ?
C7 Pt1 Pt1 131.59(19) . 2_566 ?
C1 Pt1 Pt1 131.47(17) . 2_566 ?
O1 Pt1 Pt1 40.68(11) . 2_566 ?
O1 Pt1 Pt1 40.61(11) 2_566 2_566 ?
Pt1 O1 Pt1 98.71(17) . 2_566 ?
C6 C1 C2 113.3(6) . . ?
C6 C1 Pt1 124.0(4) . . ?
C2 C1 Pt1 122.2(4) . . ?
C3 C2 C1 123.7(6) . . ?
C3 C2 Cl2 117.1(5) . . ?
C1 C2 Cl2 119.1(5) . . ?
C4 C3 C2 120.3(6) . . ?
C4 C3 Cl3 119.1(5) . . ?
C2 C3 Cl3 120.7(5) . . ?
C5 C4 C3 118.9(6) . . ?
C5 C4 Cl4 120.8(5) . . ?
C3 C4 Cl4 120.2(5) . . ?
C4 C5 C6 119.5(6) . . ?
C4 C5 Cl5 119.2(5) . . ?
C6 C5 Cl5 121.3(5) . . ?
C1 C6 C5 124.2(6) . . ?
C1 C6 Cl6 119.0(5) . . ?
C5 C6 Cl6 116.8(5) . . ?
C8 C7 C12 113.2(6) . . ?
C8 C7 Pt1 122.8(5) . . ?
C12 C7 Pt1 123.5(5) . . ?
C9 C8 C7 124.4(6) . . ?
C9 C8 Cl8 116.5(5) . . ?
C7 C8 Cl8 119.1(5) . . ?
C10 C9 C8 119.9(6) . . ?
C10 C9 Cl9 119.0(5) . . ?
C8 C9 Cl9 121.2(5) . . ?
C9 C10 C11 118.4(6) . . ?
C9 C10 Cl10 120.8(5) . . ?
C11 C10 Cl10 120.8(5) . . ?
C10 C11 C12 120.4(6) . . ?
C10 C11 Cl11 118.8(5) . . ?
C12 C11 Cl11 120.9(5) . . ?
C11 C12 C7 123.7(6) . . ?
C11 C12 Cl12 117.5(5) . . ?
C7 C12 Cl12 118.8(5) . . ?
C19 Pt2 C13 94.7(2) . . ?
C19 Pt2 O2 171.9(2) . . ?
C13 Pt2 O2 93.4(2) . . ?
C19 Pt2 O2 90.8(2) . 2_677 ?
C13 Pt2 O2 174.5(2) . 2_677 ?
O2 Pt2 O2 81.19(18) . 2_677 ?
C19 Pt2 Pt2 131.15(17) . 2_677 ?
C13 Pt2 Pt2 134.19(18) . 2_677 ?
O2 Pt2 Pt2 40.78(12) . 2_677 ?
O2 Pt2 Pt2 40.41(12) 2_677 2_677 ?
Pt2 O2 Pt2 98.81(18) . 2_677 ?
C14 C13 C18 112.7(6) . . ?
C14 C13 Pt2 123.4(5) . . ?
C18 C13 Pt2 123.8(5) . . ?
C15 C14 C13 124.8(6) . . ?
C15 C14 Cl14 117.1(5) . . ?
C13 C14 Cl14 118.1(5) . . ?
C16 C15 C14 119.6(6) . . ?
C16 C15 Cl15 119.4(6) . . ?
C14 C15 Cl15 121.0(5) . . ?
C15 C16 C17 118.3(6) . . ?
C15 C16 Cl16 119.9(6) . . ?
C17 C16 Cl16 121.8(5) . . ?
C18 C17 C16 120.1(6) . . ?
C18 C17 Cl17 121.3(5) . . ?
C16 C17 Cl17 118.5(5) . . ?
C17 C18 C13 124.2(6) . . ?
C17 C18 Cl18 117.0(5) . . ?
C13 C18 Cl18 118.8(5) . . ?
C24 C19 C20 112.6(6) . . ?
C24 C19 Pt2 124.1(5) . . ?
C20 C19 Pt2 122.9(5) . . ?
C21 C20 C19 123.7(6) . . ?
C21 C20 Cl20 117.8(5) . . ?
C19 C20 Cl20 118.5(5) . . ?
C22 C21 C20 120.8(6) . . ?
C22 C21 Cl21 119.2(5) . . ?
C20 C21 Cl21 120.1(6) . . ?
C21 C22 C23 117.7(6) . . ?
C21 C22 Cl22 121.0(6) . . ?
C23 C22 Cl22 121.3(6) . . ?
C24 C23 C22 120.6(6) . . ?
C24 C23 Cl23 121.1(5) . . ?
C22 C23 Cl23 118.2(5) . . ?
C23 C24 C19 124.5(6) . . ?
C23 C24 Cl24 117.4(5) . . ?
C19 C24 Cl24 118.1(5) . . ?
C33 N1 C25 110.1(5) . . ?
C33 N1 C37 109.0(5) . . ?
C25 N1 C37 108.8(4) . . ?
C33 N1 C29 109.7(4) . . ?
C25 N1 C29 108.9(5) . . ?
C37 N1 C29 110.4(5) . . ?
C26 C25 N1 117.6(5) . . ?
C26 C25 H25A 107.9 . . ?
N1 C25 H25A 107.9 . . ?
C26 C25 H25B 107.9 . . ?
N1 C25 H25B 107.9 . . ?
H25A C25 H25B 107.2 . . ?
C25 C26 C27 110.0(5) . . ?
C25 C26 H26A 109.7 . . ?
C27 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
C27 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C28 C27 C26 114.0(6) . . ?
C28 C27 H27A 108.7 . . ?
C26 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
C26 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N1 114.9(5) . . ?
C30 C29 H29A 108.6 . . ?
N1 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
N1 C29 H29B 108.6 . . ?
H29A C29 H29B 107.5 . . ?
C29 C30 C31 109.9(5) . . ?
C29 C30 H30A 109.7 . . ?
C31 C30 H30A 109.7 . . ?
C29 C30 H30B 109.7 . . ?
C31 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
C32 C31 C30 113.4(5) . . ?
C32 C31 H31A 108.9 . . ?
C30 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C30 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N1 116.0(5) . . ?
C34 C33 H33A 108.3 . . ?
N1 C33 H33A 108.3 . . ?
C34 C33 H33B 108.3 . . ?
N1 C33 H33B 108.3 . . ?
H33A C33 H33B 107.4 . . ?
C33 C34 C35 112.1(7) . . ?
C33 C34 H34A 109.2 . . ?
C35 C34 H34A 109.2 . . ?
C33 C34 H34B 109.2 . . ?
C35 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C36 C35 C34 114.0(7) . . ?
C36 C35 H35A 108.8 . . ?
C34 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
C34 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 N1 116.6(5) . . ?
C38 C37 H37A 108.1 . . ?
N1 C37 H37A 108.1 . . ?
C38 C37 H37B 108.1 . . ?
N1 C37 H37B 108.1 . . ?
H37A C37 H37B 107.3 . . ?
C37 C38 C39 109.6(5) . . ?
C37 C38 H38A 109.8 . . ?
C39 C38 H38A 109.8 . . ?
C37 C38 H38B 109.8 . . ?
C39 C38 H38B 109.8 . . ?
H38A C38 H38B 108.2 . . ?
C40 C39 C38 112.9(6) . . ?
C40 C39 H39A 109.0 . . ?
C38 C39 H39A 109.0 . . ?
C40 C39 H39B 109.0 . . ?
C38 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C45 N2 C53 113.4(8) . . ?
C45 N2 C49 106.7(8) . . ?
C53 N2 C49 111.4(8) . . ?
C45 N2 C41 108.5(7) . . ?
C53 N2 C41 115.2(8) . . ?
C49 N2 C41 100.5(8) . . ?
C49B N2 C53B 120.1(8) . . ?
C49B N2 C45B 120.3(8) . . ?
C53B N2 C45B 97.5(8) . . ?
C49B N2 C41B 112.9(8) . . ?
C53B N2 C41B 104.2(8) . . ?
C45B N2 C41B 98.5(8) . . ?
C42 C41 N2 118.1(9) . . ?
C42 C41 H41A 107.8 . . ?
N2 C41 H41A 107.8 . . ?
C42 C41 H41B 107.8 . . ?
N2 C41 H41B 107.8 . . ?
H41A C41 H41B 107.1 . . ?
C41 C42 C43 118.4(9) . . ?
C41 C42 H42A 107.7 . . ?
C43 C42 H42A 107.7 . . ?
C41 C42 H42B 107.7 . . ?
C43 C42 H42B 107.7 . . ?
H42A C42 H42B 107.1 . . ?
C42 C43 C44 112.5(11) . . ?
C42 C43 H43A 109.1 . . ?
C44 C43 H43A 109.1 . . ?
C42 C43 H43B 109.1 . . ?
C44 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 N2 116.7(9) . . ?
C46 C45 H45A 108.1 . . ?
N2 C45 H45A 108.1 . . ?
C46 C45 H45B 108.1 . . ?
N2 C45 H45B 108.1 . . ?
H45A C45 H45B 107.3 . . ?
C45 C46 C47 118.1(9) . . ?
C45 C46 H46A 107.8 . . ?
C47 C46 H46A 107.8 . . ?
C45 C46 H46B 107.8 . . ?
C47 C46 H46B 107.8 . . ?
H46A C46 H46B 107.1 . . ?
C48 C47 C46 123.6(14) . . ?
C48 C47 H47A 106.4 . . ?
C46 C47 H47A 106.4 . . ?
C48 C47 H47B 106.4 . . ?
C46 C47 H47B 106.4 . . ?
H47A C47 H47B 106.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N2 C49 C50 123.0(9) . . ?
N2 C49 H49A 106.6 . . ?
C50 C49 H49A 106.6 . . ?
N2 C49 H49B 106.6 . . ?
C50 C49 H49B 106.6 . . ?
H49A C49 H49B 106.5 . . ?
C49 C50 C51 115.4(10) . . ?
C49 C50 H50A 108.4 . . ?
C51 C50 H50A 108.4 . . ?
C49 C50 H50B 108.4 . . ?
C51 C50 H50B 108.4 . . ?
H50A C50 H50B 107.5 . . ?
C52 C51 C50 112.5(13) . . ?
C52 C51 H51A 109.1 . . ?
C50 C51 H51A 109.1 . . ?
C52 C51 H51B 109.1 . . ?
C50 C51 H51B 109.1 . . ?
H51A C51 H51B 107.8 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 N2 113.2(8) . . ?
C54 C53 H53A 108.9 . . ?
N2 C53 H53A 108.9 . . ?
C54 C53 H53B 108.9 . . ?
N2 C53 H53B 108.9 . . ?
H53A C53 H53B 107.7 . . ?
C53 C54 C55 102.6(9) . . ?
C53 C54 H54A 111.3 . . ?
C55 C54 H54A 111.3 . . ?
C53 C54 H54B 111.3 . . ?
C55 C54 H54B 111.3 . . ?
H54A C54 H54B 109.2 . . ?
C56 C55 C54 108.9(11) . . ?
C56 C55 H55A 109.9 . . ?
C54 C55 H55A 109.9 . . ?
C56 C55 H55B 109.9 . . ?
C54 C55 H55B 109.9 . . ?
H55A C55 H55B 108.3 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N2 C41B H41C 106.5 . . ?
N2 C41B H41D 106.5 . . ?
H41C C41B H41D 106.5 . . ?
C44B C43B H43C 106.9 . . ?
C44B C43B H43D 106.9 . . ?
H43C C43B H43D 106.7 . . ?
C43B C44B H44D 109.5 . . ?
C43B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C43B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
N2 C45B H45C 107.7 . . ?
N2 C45B H45D 107.7 . . ?
H45C C45B H45D 107.1 . . ?
C48B C47B H47C 105.9 . . ?
C48B C47B H47D 105.9 . . ?
H47C C47B H47D 106.2 . . ?
C47B C48B H48D 109.5 . . ?
C47B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C47B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C50B C49B N2 99.7(8) . . ?
C50B C49B H49C 111.8 . . ?
N2 C49B H49C 111.8 . . ?
C50B C49B H49D 111.8 . . ?
N2 C49B H49D 111.8 . . ?
H49C C49B H49D 109.5 . . ?
C49B C50B C51B 104.3(10) . . ?
C49B C50B H50C 110.9 . . ?
C51B C50B H50C 110.9 . . ?
C49B C50B H50D 110.9 . . ?
C51B C50B H50D 110.9 . . ?
H50C C50B H50D 108.9 . . ?
C52B C51B C50B 112.7(13) . . ?
C52B C51B H51C 109.1 . . ?
C50B C51B H51C 109.1 . . ?
C52B C51B H51D 109.1 . . ?
C50B C51B H51D 109.1 . . ?
H51C C51B H51D 107.8 . . ?
C51B C52B H52D 109.5 . . ?
C51B C52B H52E 109.5 . . ?
H52D C52B H52E 109.5 . . ?
C51B C52B H52F 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C54B C53B N2 127.6(10) . . ?
C54B C53B H53C 105.4 . . ?
N2 C53B H53C 105.4 . . ?
C54B C53B H53D 105.4 . . ?
N2 C53B H53D 105.4 . . ?
H53C C53B H53D 106.0 . . ?
C55B C54B C53B 115.0(11) . . ?
C55B C54B H54C 108.5 . . ?
C53B C54B H54C 108.5 . . ?
C55B C54B H54D 108.5 . . ?
C53B C54B H54D 108.5 . . ?
H54C C54B H54D 107.5 . . ?
C56B C55B C54B 123.7(14) . . ?
C56B C55B H55C 106.4 . . ?
C54B C55B H55C 106.4 . . ?
C56B C55B H55D 106.4 . . ?
C54B C55B H55D 106.4 . . ?
H55C C55B H55D 106.5 . . ?
C55B C56B H56D 109.5 . . ?
C55B C56B H56E 109.5 . . ?
H56D C56B H56E 109.5 . . ?
C55B C56B H56F 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 Pt1 O1 Pt1 178.7(2) . . . 2_566 ?
O1 Pt1 O1 Pt1 0.0 2_566 . . 2_566 ?
C7 Pt1 C1 C6 -118.9(5) . . . . ?
O1 Pt1 C1 C6 60.2(5) 2_566 . . . ?
Pt1 Pt1 C1 C6 62.4(6) 2_566 . . . ?
C7 Pt1 C1 C2 70.5(5) . . . . ?
O1 Pt1 C1 C2 -110.4(5) 2_566 . . . ?
Pt1 Pt1 C1 C2 -108.2(5) 2_566 . . . ?
C6 C1 C2 C3 -1.6(9) . . . . ?
Pt1 C1 C2 C3 169.9(5) . . . . ?
C6 C1 C2 Cl2 -179.5(5) . . . . ?
Pt1 C1 C2 Cl2 -7.9(7) . . . . ?
C1 C2 C3 C4 3.2(10) . . . . ?
Cl2 C2 C3 C4 -178.9(5) . . . . ?
C1 C2 C3 Cl3 -177.1(5) . . . . ?
Cl2 C2 C3 Cl3 0.8(7) . . . . ?
C2 C3 C4 C5 -1.8(10) . . . . ?
Cl3 C3 C4 C5 178.5(5) . . . . ?
C2 C3 C4 Cl4 177.7(5) . . . . ?
Cl3 C3 C4 Cl4 -2.0(8) . . . . ?
C3 C4 C5 C6 -0.9(10) . . . . ?
Cl4 C4 C5 C6 179.6(5) . . . . ?
C3 C4 C5 Cl5 179.7(5) . . . . ?
Cl4 C4 C5 Cl5 0.2(9) . . . . ?
C2 C1 C6 C5 -1.2(9) . . . . ?
Pt1 C1 C6 C5 -172.6(5) . . . . ?
C2 C1 C6 Cl6 178.1(5) . . . . ?
Pt1 C1 C6 Cl6 6.8(8) . . . . ?
C4 C5 C6 C1 2.5(11) . . . . ?
Cl5 C5 C6 C1 -178.1(5) . . . . ?
C4 C5 C6 Cl6 -176.9(5) . . . . ?
Cl5 C5 C6 Cl6 2.5(8) . . . . ?
C1 Pt1 C7 C8 -119.2(6) . . . . ?
O1 Pt1 C7 C8 58.3(6) . . . . ?
Pt1 Pt1 C7 C8 59.4(6) 2_566 . . . ?
C1 Pt1 C7 C12 69.3(6) . . . . ?
O1 Pt1 C7 C12 -113.1(6) . . . . ?
Pt1 Pt1 C7 C12 -112.0(5) 2_566 . . . ?
C12 C7 C8 C9 -1.4(10) . . . . ?
Pt1 C7 C8 C9 -173.7(5) . . . . ?
C12 C7 C8 Cl8 176.9(5) . . . . ?
Pt1 C7 C8 Cl8 4.6(8) . . . . ?
C7 C8 C9 C10 1.3(10) . . . . ?
Cl8 C8 C9 C10 -177.1(5) . . . . ?
C7 C8 C9 Cl9 -179.3(5) . . . . ?
Cl8 C8 C9 Cl9 2.4(8) . . . . ?
C8 C9 C10 C11 -0.2(10) . . . . ?
Cl9 C9 C10 C11 -179.6(5) . . . . ?
C8 C9 C10 Cl10 -179.4(5) . . . . ?
Cl9 C9 C10 Cl10 1.1(8) . . . . ?
C9 C10 C11 C12 -0.6(10) . . . . ?
Cl10 C10 C11 C12 178.7(5) . . . . ?
C9 C10 C11 Cl11 178.9(5) . . . . ?
Cl10 C10 C11 Cl11 -1.8(8) . . . . ?
C10 C11 C12 C7 0.3(10) . . . . ?
Cl11 C11 C12 C7 -179.2(5) . . . . ?
C10 C11 C12 Cl12 179.4(5) . . . . ?
Cl11 C11 C12 Cl12 -0.1(8) . . . . ?
C8 C7 C12 C11 0.6(9) . . . . ?
Pt1 C7 C12 C11 172.8(5) . . . . ?
C8 C7 C12 Cl12 -178.4(5) . . . . ?
Pt1 C7 C12 Cl12 -6.2(8) . . . . ?
C13 Pt2 O2 Pt2 -179.2(2) . . . 2_677 ?
O2 Pt2 O2 Pt2 0.0 2_677 . . 2_677 ?
C19 Pt2 C13 C14 -70.7(6) . . . . ?
O2 Pt2 C13 C14 110.2(6) . . . . ?
Pt2 Pt2 C13 C14 109.5(5) 2_677 . . . ?
C19 Pt2 C13 C18 112.5(6) . . . . ?
O2 Pt2 C13 C18 -66.6(6) . . . . ?
Pt2 Pt2 C13 C18 -67.3(6) 2_677 . . . ?
C18 C13 C14 C15 -5.1(10) . . . . ?
Pt2 C13 C14 C15 177.8(6) . . . . ?
C18 C13 C14 Cl14 172.7(5) . . . . ?
Pt2 C13 C14 Cl14 -4.4(8) . . . . ?
C13 C14 C15 C16 1.4(11) . . . . ?
Cl14 C14 C15 C16 -176.4(6) . . . . ?
C13 C14 C15 Cl15 -179.0(6) . . . . ?
Cl14 C14 C15 Cl15 3.2(9) . . . . ?
C14 C15 C16 C17 3.5(10) . . . . ?
Cl15 C15 C16 C17 -176.1(5) . . . . ?
C14 C15 C16 Cl16 -175.7(5) . . . . ?
Cl15 C15 C16 Cl16 4.6(9) . . . . ?
C15 C16 C17 C18 -4.3(10) . . . . ?
Cl16 C16 C17 C18 174.9(5) . . . . ?
C15 C16 C17 Cl17 176.1(5) . . . . ?
Cl16 C16 C17 Cl17 -4.6(8) . . . . ?
C16 C17 C18 C13 0.3(10) . . . . ?
Cl17 C17 C18 C13 179.8(5) . . . . ?
C16 C17 C18 Cl18 177.6(5) . . . . ?
Cl17 C17 C18 Cl18 -2.8(8) . . . . ?
C14 C13 C18 C17 4.2(10) . . . . ?
Pt2 C13 C18 C17 -178.7(5) . . . . ?
C14 C13 C18 Cl18 -173.1(5) . . . . ?
Pt2 C13 C18 Cl18 4.1(8) . . . . ?
C13 Pt2 C19 C24 -72.6(5) . . . . ?
O2 Pt2 C19 C24 108.1(5) 2_677 . . . ?
Pt2 Pt2 C19 C24 107.2(5) 2_677 . . . ?
C13 Pt2 C19 C20 116.1(5) . . . . ?
O2 Pt2 C19 C20 -63.2(5) 2_677 . . . ?
Pt2 Pt2 C19 C20 -64.1(6) 2_677 . . . ?
C24 C19 C20 C21 3.8(9) . . . . ?
Pt2 C19 C20 C21 176.0(5) . . . . ?
C24 C19 C20 Cl20 -177.1(5) . . . . ?
Pt2 C19 C20 Cl20 -4.9(8) . . . . ?
C19 C20 C21 C22 -3.9(11) . . . . ?
Cl20 C20 C21 C22 177.0(5) . . . . ?
C19 C20 C21 Cl21 176.1(5) . . . . ?
Cl20 C20 C21 Cl21 -3.0(8) . . . . ?
C20 C21 C22 C23 1.6(10) . . . . ?
Cl21 C21 C22 C23 -178.4(5) . . . . ?
C20 C21 C22 Cl22 179.9(5) . . . . ?
Cl21 C21 C22 Cl22 -0.1(8) . . . . ?
C21 C22 C23 C24 0.4(10) . . . . ?
Cl22 C22 C23 C24 -178.0(5) . . . . ?
C21 C22 C23 Cl23 -178.5(5) . . . . ?
Cl22 C22 C23 Cl23 3.2(8) . . . . ?
C22 C23 C24 C19 -0.2(10) . . . . ?
Cl23 C23 C24 C19 178.6(5) . . . . ?
C22 C23 C24 Cl24 -178.8(5) . . . . ?
Cl23 C23 C24 Cl24 0.0(7) . . . . ?
C20 C19 C24 C23 -1.8(9) . . . . ?
Pt2 C19 C24 C23 -173.9(5) . . . . ?
C20 C19 C24 Cl24 176.8(5) . . . . ?
Pt2 C19 C24 Cl24 4.7(7) . . . . ?
C33 N1 C25 C26 -48.0(7) . . . . ?
C37 N1 C25 C26 71.4(6) . . . . ?
C29 N1 C25 C26 -168.2(5) . . . . ?
N1 C25 C26 C27 -173.2(5) . . . . ?
C25 C26 C27 C28 -180.0(6) . . . . ?
C33 N1 C29 C30 168.6(5) . . . . ?
C25 N1 C29 C30 -70.9(7) . . . . ?
C37 N1 C29 C30 48.5(7) . . . . ?
N1 C29 C30 C31 176.3(5) . . . . ?
C29 C30 C31 C32 170.6(6) . . . . ?
C25 N1 C33 C34 -63.0(7) . . . . ?
C37 N1 C33 C34 177.7(6) . . . . ?
C29 N1 C33 C34 56.8(7) . . . . ?
N1 C33 C34 C35 170.1(6) . . . . ?
C33 C34 C35 C36 -77.8(10) . . . . ?
C33 N1 C37 C38 -65.7(7) . . . . ?
C25 N1 C37 C38 174.3(5) . . . . ?
C29 N1 C37 C38 54.8(7) . . . . ?
N1 C37 C38 C39 -155.9(6) . . . . ?
C37 C38 C39 C40 -174.9(7) . . . . ?
C45 N2 C41 C42 72.4(13) . . . . ?
C53 N2 C41 C42 -56.1(13) . . . . ?
C49B N2 C41 C42 152.6(13) . . . . ?
C53B N2 C41 C42 -87.8(12) . . . . ?
C45B N2 C41 C42 33(2) . . . . ?
C41B N2 C41 C42 14.8(10) . . . . ?
C49 N2 C41 C42 -175.9(11) . . . . ?
N2 C41 C42 C43 168.7(10) . . . . ?
C41 C42 C43 C44 175.6(12) . . . . ?
C53 N2 C45 C46 -61.8(14) . . . . ?
C49B N2 C45 C46 99.7(12) . . . . ?
C53B N2 C45 C46 -51(2) . . . . ?
C45B N2 C45 C46 -33.3(10) . . . . ?
C41B N2 C45 C46 -145.9(14) . . . . ?
C49 N2 C45 C46 61.2(14) . . . . ?
C41 N2 C45 C46 168.7(11) . . . . ?
N2 C45 C46 C47 -172.8(12) . . . . ?
C45 C46 C47 C48 -171.3(17) . . . . ?
C45 N2 C49 C50 46.4(15) . . . . ?
C53 N2 C49 C50 170.7(12) . . . . ?
C49B N2 C49 C50 -20.1(13) . . . . ?
C53B N2 C49 C50 -163.0(14) . . . . ?
C45B N2 C49 C50 100.1(14) . . . . ?
C41B N2 C49 C50 -47(3) . . . . ?
C41 N2 C49 C50 -66.8(15) . . . . ?
N2 C49 C50 C51 -172.4(12) . . . . ?
C49 C50 C51 C52 68.5(18) . . . . ?
C45 N2 C53 C54 179.4(10) . . . . ?
C49B N2 C53 C54 43(2) . . . . ?
C53B N2 C53 C54 9.4(11) . . . . ?
C45B N2 C53 C54 155.5(14) . . . . ?
C41B N2 C53 C54 -105.4(11) . . . . ?
C49 N2 C53 C54 59.1(13) . . . . ?
C41 N2 C53 C54 -54.6(13) . . . . ?
N2 C53 C54 C55 170.4(11) . . . . ?
C53 C54 C55 C56 170.3(13) . . . . ?
C45 N2 C49B C50B -104.7(12) . . . . ?
C53 N2 C49B C50B 36(2) . . . . ?
C53B N2 C49B C50B 57.8(14) . . . . ?
C45B N2 C49B C50B -63.0(14) . . . . ?
C41B N2 C49B C50B -178.7(11) . . . . ?
C49 N2 C49B C50B 13.7(12) . . . . ?
C41 N2 C49B C50B 144.6(13) . . . . ?
N2 C49B C50B C51B 162.0(12) . . . . ?
C49B C50B C51B C52B -156.7(17) . . . . ?
C45 N2 C53B C54B -49(2) . . . . ?
C53 N2 C53B C54B -31.5(13) . . . . ?
C49B N2 C53B C54B 165.6(13) . . . . ?
C45B N2 C53B C54B -62.8(16) . . . . ?
C41B N2 C53B C54B 37.9(16) . . . . ?
C49 N2 C53B C54B -166.2(16) . . . . ?
C41 N2 C53B C54B 93.6(15) . . . . ?
N2 C53B C54B C55B 170.9(14) . . . . ?
C53B C54B C55B C56B 173.8(16) . . . . ?
_diffrn_measured_fraction_theta_max 0.963
_diffrn_reflns_theta_full 26.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max 1.513
_refine_diff_density_min -1.615
_refine_diff_density_rms 0.153
_publ_section_references
;
Bruker (1999). SMART (Version 5.624) and SAINT (Version 6.02a).
Bruker AXS Inc., Madison, Wisconsin, USA.
Bruker (2000). SADABS. Version 2.03. Bruker AXS Inc., Madison,
Wisconsin, USA.
Bruker (2001). SHELXTL. Version 6.12. Bruker AXS Inc., Madison,
Wisconsin, USA.
Sheldrick, G. M. (1990). Acta Cryst. A46, 467--473.
Sheldrick, G. M. (1997). SHELXL97. Release 97-2. University of
G\"ottingen, Germany.
;
# Formatted by publCIF
# Attachment 'Pt4Ag4.cif'
data_cad4
_database_code_depnum_ccdc_archive 'CCDC 645528'
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety ?
_chemical_formula_sum 'C72 H24 Ag4 Cl40 O6 Pt4'
_chemical_formula_weight 3614.75
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'I -4'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
_cell_length_a 17.179(3)
_cell_length_b 17.179(3)
_cell_length_c 16.451(7)
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_volume 4855(2)
_cell_formula_units_Z 2
_cell_measurement_temperature 150(1)
_cell_measurement_reflns_used 25
_cell_measurement_theta_min 12.1
_cell_measurement_theta_max 17.5
_exptl_crystal_description block
_exptl_crystal_colour 'light green'
_exptl_crystal_size_max 0.19
_exptl_crystal_size_mid 0.15
_exptl_crystal_size_min 0.14
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 2.473
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 3368
_exptl_absorpt_coefficient_mu 7.679
_exptl_absorpt_correction_type psi-scan
_exptl_absorpt_correction_T_min 0.2412
_exptl_absorpt_correction_T_max 0.3013
_exptl_absorpt_process_details 'Kopfmann & Huber, 1968'
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 150(1)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device '\k-geometry diffractometer'
_diffrn_measurement_device_type 'Nonius CAD-4'
_diffrn_measurement_method 'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number 3
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time 30
_diffrn_standards_decay_% ?
_diffrn_reflns_number 3144
_diffrn_reflns_av_R_equivalents 0.0467
_diffrn_reflns_av_sigmaI/netI 0.0799
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 22
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 22
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_limit_l_max 21
_diffrn_reflns_theta_min 2.37
_diffrn_reflns_theta_max 27.46
_reflns_number_total 3042
_reflns_number_gt 2486
_reflns_threshold_expression I>2\s(I)
_computing_data_collection 'CAD4/PC V2.0 (Nonius, 1996)'
_computing_cell_refinement 'CAD4/PC V2.0 (Nonius, 1996)'
_computing_data_reduction 'XCAD4 (Harms & Wocadlo, 1995)'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics 'SHELXTL Rel. 5.05/V (Siemens, 1996)'
_computing_publication_material 'SHELX-97 (Sheldrick, 1997)'
_refine_special_details
;
Two benzene molecules were found to be disordered about two different
two-fold axes. For each of these, three independent atoms were located
and found to be inclined with respect to the binary axis, then three
pseudo-atom positions were calculated in order to complete an idealized
six-membered ring, which was refined with AFIX 66. The pseudo-atoms were
given occupancies of zero, and hydrogen atoms were added with AFIX 43 to
the occupied carbon-atom sites. the PART -1 instruction was used, as
described in the SHELXL-97 manual. This model describes a pair of half-
occupied benzene rings whose normals are slightly inclined with respect
to the two-fold axis.
The pseudo-atoms have "A" appended to their names.
DELU restraints were used for several of the carbon atoms of the C6Cl5
groups, because of prolate or oblate displacement tensors. In addition,
ISOR was used for C1, C3 and C7.
The absolute structure parameter (Flack, 1983) was refined to a value of
0.422(14), indicating a high degree of inversion twinning.
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+5.5086P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment constr
_refine_ls_extinction_method .
_refine_ls_extinction_coef .
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack 0.422(14)
_refine_ls_number_reflns 3042
_refine_ls_number_parameters 285
_refine_ls_number_restraints 24
_refine_ls_R_factor_all 0.0661
_refine_ls_R_factor_gt 0.0465
_refine_ls_wR_factor_ref 0.1114
_refine_ls_wR_factor_gt 0.1037
_refine_ls_goodness_of_fit_ref 1.032
_refine_ls_restrained_S_all 1.028
_refine_ls_shift/su_max 0.007
_refine_ls_shift/su_mean 0.001
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 0.35622(3) 0.52495(3) 0.99914(5) 0.01335(14) Uani 1 1 d . . .
Ag1 Ag 0.35984(8) 0.39919(7) 0.89090(8) 0.0216(3) Uani 1 1 d . . .
C1 C 0.2699(10) 0.4725(9) 1.0606(10) 0.017(3) Uani 1 1 d U . .
C2 C 0.2719(10) 0.4663(9) 1.1464(11) 0.019(3) Uani 1 1 d . . .
Cl2 Cl 0.3369(3) 0.5242(3) 1.2030(3) 0.0223(11) Uani 1 1 d . . .
C3 C 0.2263(11) 0.4191(11) 1.1914(11) 0.024(4) Uani 1 1 d U . .
Cl3 Cl 0.2321(4) 0.4128(3) 1.2954(3) 0.0410(14) Uani 1 1 d . . .
C4 C 0.1753(12) 0.3677(12) 1.1515(14) 0.036(5) Uani 1 1 d . . .
Cl4 Cl 0.1192(4) 0.3027(4) 1.2044(4) 0.0535(17) Uani 1 1 d . . .
C5 C 0.1689(11) 0.3709(12) 1.0679(11) 0.026(4) Uani 1 1 d . . .
Cl5 Cl 0.1070(3) 0.3091(3) 1.0174(4) 0.0433(16) Uani 1 1 d . . .
C6 C 0.2191(11) 0.4220(11) 1.0256(10) 0.024(4) Uani 1 1 d . . .
Cl6 Cl 0.2058(3) 0.4238(3) 0.9193(3) 0.0293(10) Uani 1 1 d . . .
C7 C 0.2865(8) 0.5962(8) 0.9370(9) 0.007(3) Uani 1 1 d U . .
C8 C 0.2398(11) 0.6541(10) 0.9730(10) 0.022(3) Uani 1 1 d U . .
Cl8 Cl 0.2426(3) 0.6659(3) 1.0790(3) 0.0274(10) Uani 1 1 d . . .
C9 C 0.1881(9) 0.7011(12) 0.9316(11) 0.026(3) Uani 1 1 d U . .
Cl9 Cl 0.1277(3) 0.7655(3) 0.9816(3) 0.0437(14) Uani 1 1 d U . .
C10 C 0.1855(11) 0.6987(12) 0.8475(12) 0.030(4) Uani 1 1 d U . .
Cl10 Cl 0.1206(4) 0.7537(4) 0.7929(4) 0.0544(19) Uani 1 1 d . . .
C11 C 0.2333(12) 0.6458(12) 0.8067(13) 0.031(4) Uani 1 1 d . . .
Cl11 Cl 0.2322(4) 0.6419(4) 0.7016(3) 0.0455(15) Uani 1 1 d . . .
C12 C 0.2836(10) 0.5979(11) 0.8527(10) 0.022(4) Uani 1 1 d . . .
Cl12 Cl 0.3415(3) 0.5334(3) 0.7958(3) 0.0238(11) Uani 1 1 d . . .
O1 O 0.4350(7) 0.4542(6) 1.0612(7) 0.017(2) Uani 1 1 d . . .
O1W O 0.0770(15) 0.503(3) 0.7493(18) 0.053(9) Uani 0.50 1 d P . .
C13 C 0.5401(16) 0.569(2) 0.610(2) 0.078(10) Uani 1 1 d G A -1
H13 H 0.5676 0.6169 0.6158 0.093 Uiso 1 1 calc R A -1
C14 C 0.4594(16) 0.5681(11) 0.6161(17) 0.068(10) Uani 1 1 d G A -1
H14 H 0.4317 0.6150 0.6262 0.082 Uiso 1 1 calc R A -1
C15 C 0.4191(14) 0.4984(18) 0.6075(14) 0.068(9) Uani 1 1 d G A -1
H15 H 0.3640 0.4976 0.6117 0.082 Uiso 1 1 calc R A -1
C13A C 0.460(3) 0.4298(14) 0.593(5) 0.062 Uiso 0.00 1 d PG A -1
C14A C 0.540(3) 0.431(2) 0.587(8) 0.056 Uiso 0.00 1 d PG A -1
C15A C 0.5805(14) 0.501(3) 0.595(6) 0.053 Uiso 0.00 1 d PG A -1
C16 C 0.0242(18) 0.5279(15) 1.1335(14) 0.124(19) Uani 1 1 d G B -1
H16 H 0.0391 0.5519 1.1831 0.149 Uiso 1 1 calc R B -1
C17 C 0.0534(15) 0.5555(15) 1.0602(18) 0.079(10) Uani 1 1 d G B -1
H17 H 0.0882 0.5985 1.0597 0.094 Uiso 1 1 calc R B -1
C18 C 0.0316(16) 0.520(2) 0.9876(14) 0.13(3) Uani 1 1 d G B -1
H18 H 0.0516 0.5393 0.9375 0.156 Uiso 1 1 calc R B -1
C18A C -0.019(5) 0.458(4) 0.988(2) 0.084 Uiso 0.00 1 d PG B -1
C17A C -0.049(6) 0.430(5) 1.062(3) 0.065 Uiso 0.00 1 d PG B -1
C16A C -0.027(5) 0.465(4) 1.134(2) 0.095 Uiso 0.00 1 d PG B -1
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 0.0142(3) 0.0154(3) 0.0105(2) 0.0006(4) -0.0015(4) 0.0001(2)
Ag1 0.0248(7) 0.0232(7) 0.0168(5) -0.0028(5) -0.0063(6) 0.0029(5)
C1 0.017(3) 0.017(3) 0.017(3) 0.0000(10) 0.0000(10) 0.0002(10)
C2 0.017(8) 0.009(7) 0.031(9) 0.000(7) 0.002(7) 0.005(6)
Cl2 0.027(2) 0.024(2) 0.016(2) 0.000(2) -0.0013(19) 0.001(2)
C3 0.024(4) 0.024(4) 0.024(4) 0.0003(10) 0.0005(10) 0.0001(10)
Cl3 0.051(3) 0.050(3) 0.022(2) 0.014(2) 0.011(2) -0.002(3)
C4 0.025(10) 0.032(11) 0.051(13) 0.019(10) 0.013(10) -0.002(8)
Cl4 0.048(4) 0.060(4) 0.053(4) 0.017(3) 0.015(3) -0.023(3)
C5 0.023(9) 0.033(10) 0.022(9) -0.002(8) 0.002(8) 0.006(8)
Cl5 0.029(2) 0.038(3) 0.062(5) -0.005(3) -0.001(3) -0.019(2)
C6 0.033(10) 0.026(9) 0.014(8) -0.002(7) 0.010(7) -0.002(8)
Cl6 0.024(2) 0.035(3) 0.028(2) -0.007(2) -0.0034(19) -0.008(2)
C7 0.007(3) 0.007(3) 0.007(3) -0.0005(10) -0.0001(10) 0.0002(10)
C8 0.038(9) 0.011(7) 0.016(6) -0.003(6) 0.007(6) 0.006(5)
Cl8 0.029(2) 0.031(2) 0.022(2) -0.0065(18) 0.0016(18) 0.0138(19)
C9 0.004(7) 0.043(10) 0.030(5) -0.001(6) 0.001(6) 0.001(5)
Cl9 0.044(3) 0.048(3) 0.040(3) 0.000(2) -0.003(2) 0.028(2)
C10 0.026(9) 0.034(11) 0.030(5) 0.010(7) 0.002(7) 0.005(8)
Cl10 0.051(4) 0.071(5) 0.041(3) 0.013(3) -0.008(3) 0.041(3)
C11 0.031(11) 0.027(10) 0.035(11) -0.001(9) -0.008(9) -0.005(9)
Cl11 0.054(4) 0.065(4) 0.018(2) 0.009(3) -0.011(2) 0.017(3)
C12 0.023(9) 0.028(9) 0.014(8) -0.002(7) -0.002(7) 0.020(7)
Cl12 0.029(3) 0.029(3) 0.0136(19) -0.004(2) -0.0034(19) -0.002(2)
O1 0.019(6) 0.011(5) 0.021(5) -0.005(5) 0.006(5) -0.008(4)
O1W 0.012(12) 0.12(3) 0.025(13) -0.001(18) -0.005(12) -0.001(17)
C13 0.08(2) 0.11(3) 0.043(16) -0.02(2) -0.01(2) -0.03(2)
C14 0.09(3) 0.062(18) 0.053(17) -0.010(16) 0.026(19) -0.043(17)
C15 0.08(2) 0.12(3) 0.009(9) 0.018(18) 0.002(13) 0.01(2)
C16 0.07(2) 0.029(15) 0.28(6) -0.05(2) -0.06(3) 0.012(13)
C17 0.044(16) 0.06(2) 0.13(3) 0.02(2) 0.01(2) -0.028(14)
C18 0.12(3) 0.22(6) 0.052(19) 0.08(3) 0.048(19) 0.12(4)
_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 C7 1.994(14) . ?
Pt1 C1 2.008(17) . ?
Pt1 O1 2.072(11) 3_567 ?
Pt1 O1 2.085(12) . ?
Pt1 Ag1 2.7811(15) 3_567 ?
Pt1 Ag1 2.8004(15) . ?
Ag1 Cl6 2.721(5) . ?
Ag1 Cl2 2.739(5) 4_657 ?
Ag1 Cl8 2.770(5) 4_657 ?
Ag1 Pt1 2.7810(15) 4_657 ?
Ag1 Cl12 2.804(6) . ?
C1 C6 1.36(2) . ?
C1 C2 1.42(2) . ?
C2 C3 1.35(2) . ?
C2 Cl2 1.761(18) . ?
Cl2 Ag1 2.740(5) 3_567 ?
C3 C4 1.41(3) . ?
C3 Cl3 1.719(19) . ?
C4 C5 1.38(3) . ?
C4 Cl4 1.713(19) . ?
C5 C6 1.41(3) . ?
C5 Cl5 1.72(2) . ?
C6 Cl6 1.764(19) . ?
C7 C12 1.388(19) . ?
C7 C8 1.41(2) . ?
C8 C9 1.38(2) . ?
C8 Cl8 1.756(18) . ?
Cl8 Ag1 2.770(5) 3_567 ?
C9 C10 1.38(2) . ?
C9 Cl9 1.726(19) . ?
C10 C11 1.40(3) . ?
C10 Cl10 1.715(19) . ?
C11 C12 1.41(2) . ?
C11 Cl11 1.73(2) . ?
C12 Cl12 1.758(16) . ?
O1 Pt1 2.072(11) 4_657 ?
C13 C14 1.3900 . ?
C13 C15A 1.3900 . ?
C13 H13 0.9500 . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 C13A 1.3900 . ?
C15 H15 0.9500 . ?
C13A C14A 1.3900 . ?
C14A C15A 1.3900 . ?
C16 C17 1.3900 . ?
C16 C16A 1.3900 . ?
C16 H16 0.9500 . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C18 C18A 1.3900 . ?
C18 H18 0.9500 . ?
C18A C17A 1.3900 . ?
C17A C16A 1.3900 . ?
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
C7 Pt1 C1 95.1(6) . . ?
C7 Pt1 O1 92.2(5) . 3_567 ?
C1 Pt1 O1 172.0(6) . 3_567 ?
C7 Pt1 O1 176.5(5) . . ?
C1 Pt1 O1 88.4(5) . . ?
O1 Pt1 O1 84.3(6) 3_567 . ?
C7 Pt1 Ag1 93.2(4) . 3_567 ?
C1 Pt1 Ag1 100.8(5) . 3_567 ?
O1 Pt1 Ag1 81.9(3) 3_567 3_567 ?
O1 Pt1 Ag1 85.6(3) . 3_567 ?
C7 Pt1 Ag1 99.2(4) . . ?
C1 Pt1 Ag1 89.5(5) . . ?
O1 Pt1 Ag1 86.2(3) 3_567 . ?
O1 Pt1 Ag1 81.2(3) . . ?
Ag1 Pt1 Ag1 163.08(5) 3_567 . ?
Cl6 Ag1 Cl2 149.90(15) . 4_657 ?
Cl6 Ag1 Cl8 87.95(15) . 4_657 ?
Cl2 Ag1 Cl8 80.67(15) 4_657 4_657 ?
Cl6 Ag1 Pt1 128.45(12) . 4_657 ?
Cl2 Ag1 Pt1 75.26(11) 4_657 4_657 ?
Cl8 Ag1 Pt1 74.92(10) 4_657 4_657 ?
Cl6 Ag1 Pt1 75.49(10) . . ?
Cl2 Ag1 Pt1 132.56(12) 4_657 . ?
Cl8 Ag1 Pt1 129.18(11) 4_657 . ?
Pt1 Ag1 Pt1 78.87(4) 4_657 . ?
Cl6 Ag1 Cl12 81.88(16) . . ?
Cl2 Ag1 Cl12 95.07(12) 4_657 . ?
Cl8 Ag1 Cl12 151.63(15) 4_657 . ?
Pt1 Ag1 Cl12 131.40(12) 4_657 . ?
Pt1 Ag1 Cl12 73.62(10) . . ?
C6 C1 C2 112.9(16) . . ?
C6 C1 Pt1 123.2(13) . . ?
C2 C1 Pt1 121.2(13) . . ?
C3 C2 C1 125.3(17) . . ?
C3 C2 Cl2 114.7(14) . . ?
C1 C2 Cl2 120.0(14) . . ?
C2 Cl2 Ag1 111.1(6) . 3_567 ?
C2 C3 C4 118.9(17) . . ?
C2 C3 Cl3 123.4(15) . . ?
C4 C3 Cl3 117.5(14) . . ?
C5 C4 C3 119.3(19) . . ?
C5 C4 Cl4 119.2(18) . . ?
C3 C4 Cl4 121.5(16) . . ?
C4 C5 C6 117.8(19) . . ?
C4 C5 Cl5 120.3(17) . . ?
C6 C5 Cl5 121.6(14) . . ?
C1 C6 C5 125.4(16) . . ?
C1 C6 Cl6 119.5(14) . . ?
C5 C6 Cl6 114.8(14) . . ?
C6 Cl6 Ag1 92.4(7) . . ?
C12 C7 C8 112.7(14) . . ?
C12 C7 Pt1 123.1(12) . . ?
C8 C7 Pt1 124.0(11) . . ?
C9 C8 C7 124.9(15) . . ?
C9 C8 Cl8 116.1(13) . . ?
C7 C8 Cl8 118.9(13) . . ?
C8 Cl8 Ag1 100.7(7) . 3_567 ?
C8 C9 C10 119.8(18) . . ?
C8 C9 Cl9 121.8(14) . . ?
C10 C9 Cl9 118.4(16) . . ?
C9 C10 C11 118.7(18) . . ?
C9 C10 Cl10 121.9(16) . . ?
C11 C10 Cl10 119.2(15) . . ?
C10 C11 C12 118.7(17) . . ?
C10 C11 Cl11 119.9(15) . . ?
C12 C11 Cl11 121.3(15) . . ?
C7 C12 C11 124.7(16) . . ?
C7 C12 Cl12 119.9(13) . . ?
C11 C12 Cl12 115.3(13) . . ?
C12 Cl12 Ag1 106.5(6) . . ?
Pt1 O1 Pt1 117.0(5) 4_657 . ?
C14 C13 C15A 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15A C13 H13 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13A C15 C14 120.0 . . ?
C13A C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C13A C14A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C14A C15A C13 120.0 . . ?
C17 C16 C16A 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16A C16 H16 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18A C18 C17 120.0 . . ?
C18A C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C18A C17A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C17A C16A C16 120.0 . . ?
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full 27.46
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max 1.196
_refine_diff_density_min -1.040
_refine_diff_density_rms 0.238