#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/79/4317978.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_4317978
loop_
_publ_author_name
'Vincenzo G. Albano'
'Martino Di Serio'
'Magda Monari'
'Ida Orabona'
'Achille Panunzi'
'Francesco Ruffo'
_publ_section_title
;
 Mechanism of Silver-Promoted Ligand Metathesis in Square-Planar Complexes
 of d8 Ions. Kinetics of Formation and Molecular Structures of a
 Trinuclear Intermediate [(Me)(N-N)Pt(μ-Cl)Ag(μ-Cl)Pt(N-N)(Me)]+ and Its
 Dinuclear Evolution Product [(Me)(N-N)Pt(μ-Cl)Pt(N-N)(Me)]+ (N-N =
 ArNC(Me)C(Me)NAr, Ar = 2,6-(i-Pr)2C6H3)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2672
_journal_page_last               2677
_journal_paper_doi               10.1021/ic011059p
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C60 H86 Ag B Cl2 F4 N4 O0.5 Pt2'
_chemical_formula_weight         1527.09
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.9210(10)
_cell_angle_beta                 90.6840(10)
_cell_angle_gamma                91.2120(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5016(3)
_cell_length_b                   17.9486(5)
_cell_length_c                   18.7605(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3323.12(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR 97 (Giacovazzo, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.891
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device       'Bruker AXS SMART CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_sigmaI/netI    0.1218
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            50625
_diffrn_reflns_theta_full        33.39
_diffrn_reflns_theta_max         33.39
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    4.620
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'violet red'
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.162
_refine_diff_density_min         -1.571
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       0.00032(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.810
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         23039
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.815
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0338P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                10503
_reflns_number_total             23039
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic011059p_1.cif
_cod_data_source_block           ptagpt
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C60 H86 Ag B Cl2 F4 N4 O0.50 Pt2'
_cod_database_code               4317978
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.742416(12) 0.309967(7) 0.206794(8) 0.04852(4) Uani 1 1 d . A .
Pt2 Pt 0.642952(12) 0.693795(7) 0.356686(7) 0.04363(3) Uani 1 1 d . . .
AgA Ag 0.62711(4) 0.52347(2) 0.31932(3) 0.09041(16) Uani 0.8655(8) 1 d P A 1
AgB Ag 0.7065(4) 0.5373(2) 0.3553(2) 0.080 Uiso 0.0911(7) 1 d P A 2
AgC Ag 0.5428(8) 0.4909(5) 0.3364(5) 0.080 Uiso 0.0438(7) 1 d P A 3
C1 C 0.5597(3) 0.33954(19) 0.2433(2) 0.0570(10) Uani 1 1 d . . .
H1A H 0.5578 0.3951 0.2722 0.085 Uiso 1 1 calc R A 3
H1B H 0.5333 0.3094 0.2744 0.085 Uiso 1 1 calc R A 3
H1C H 0.5028 0.3279 0.2002 0.085 Uiso 1 1 calc R A 3
C2 C 0.6828(3) 0.67316(18) 0.45825(15) 0.0481(9) Uani 1 1 d . A .
H2A H 0.6141 0.6425 0.4687 0.072 Uiso 1 1 calc R B 2
H2B H 0.6921 0.7229 0.4991 0.072 Uiso 1 1 calc R B 2
H2C H 0.7604 0.6446 0.4534 0.072 Uiso 1 1 calc R B 2
O1 O 0.5347(8) 0.4840(5) 0.4459(4) 0.133(3) Uiso 0.50 1 d P . .
C100 C 0.6797(11) 0.4367(6) 0.4701(6) 0.271(5) Uiso 1 1 d . . .
C101 C 0.4030(11) 0.5206(7) 0.4923(8) 0.297(6) Uiso 1 1 d . . .
Cl1 Cl 0.80184(10) 0.44049(6) 0.26488(8) 0.0939(4) Uani 1 1 d . . .
Cl2 Cl 0.45644(9) 0.62146(5) 0.34712(6) 0.0672(3) Uani 1 1 d . A .
N1 N 0.7098(2) 0.19404(13) 0.15066(15) 0.0450(7) Uani 1 1 d . . .
N2 N 0.9228(2) 0.27019(14) 0.16747(15) 0.0480(7) Uani 1 1 d . . .
N3 N 0.8033(2) 0.75716(15) 0.35563(15) 0.0488(7) Uani 1 1 d . A .
N4 N 0.6170(2) 0.72408(14) 0.25920(13) 0.0420(7) Uani 1 1 d . A .
C3 C 0.58621(14) 0.15900(9) 0.14655(11) 0.0451(9) Uani 1 1 d G A .
C4 C 0.50232(18) 0.15314(12) 0.08689(11) 0.0562(10) Uani 1 1 d G . .
C5 C 0.38463(18) 0.11459(14) 0.08190(14) 0.0693(13) Uani 1 1 d G A .
H5 H 0.3285 0.1107 0.0420 0.083 Uiso 1 1 calc R . .
C6 C 0.35083(16) 0.08189(13) 0.13656(17) 0.0797(14) Uani 1 1 d G . .
H6 H 0.2721 0.0561 0.1332 0.096 Uiso 1 1 calc R A .
C7 C 0.4347(2) 0.08775(14) 0.19622(15) 0.0749(12) Uani 1 1 d G A .
H7 H 0.4121 0.0659 0.2328 0.090 Uiso 1 1 calc R . .
C8 C 0.55241(18) 0.12630(13) 0.20121(11) 0.0538(9) Uani 1 1 d G . .
C9 C 0.6406(4) 0.1352(2) 0.2694(2) 0.0821(13) Uani 1 1 d . A .
H9 H 0.7138 0.1688 0.2667 0.099 Uiso 1 1 calc R . .
C10 C 0.6912(5) 0.0552(3) 0.2672(3) 0.138(2) Uani 1 1 d . . .
H10A H 0.7314 0.0300 0.2196 0.207 Uiso 1 1 calc R A .
H10B H 0.6218 0.0220 0.2727 0.207 Uiso 1 1 calc R . .
H10C H 0.7521 0.0632 0.3078 0.207 Uiso 1 1 calc R . .
C11 C 0.5770(6) 0.1744(3) 0.3440(3) 0.130(2) Uani 1 1 d . . .
H11A H 0.6357 0.1786 0.3849 0.195 Uiso 1 1 calc R A .
H11B H 0.5034 0.1433 0.3476 0.195 Uiso 1 1 calc R . .
H11C H 0.5513 0.2264 0.3471 0.195 Uiso 1 1 calc R . .
C12 C 0.5350(4) 0.1920(2) 0.0284(2) 0.0779(13) Uani 1 1 d . A .
H12 H 0.6192 0.2178 0.0427 0.093 Uiso 1 1 calc R . .
C13 C 0.5452(6) 0.1325(3) -0.0501(3) 0.154(3) Uani 1 1 d . . .
H13A H 0.6040 0.0926 -0.0493 0.232 Uiso 1 1 calc R A .
H13B H 0.5750 0.1588 -0.0838 0.232 Uiso 1 1 calc R . .
H13C H 0.4630 0.1082 -0.0674 0.232 Uiso 1 1 calc R . .
C14 C 0.4429(6) 0.2563(2) 0.0286(3) 0.123(2) Uani 1 1 d . . .
H14A H 0.4369 0.2935 0.0792 0.185 Uiso 1 1 calc R A .
H14B H 0.3604 0.2327 0.0111 0.185 Uiso 1 1 calc R . .
H14C H 0.4733 0.2834 -0.0043 0.185 Uiso 1 1 calc R . .
C15 C 0.8033(3) 0.15181(17) 0.1167(2) 0.0501(9) Uani 1 1 d . A .
C16 C 0.9275(3) 0.19644(18) 0.1276(2) 0.0518(9) Uani 1 1 d . A .
C17 C 1.0446(3) 0.1529(2) 0.0940(2) 0.0741(13) Uani 1 1 d . . .
H17A H 1.1166 0.1892 0.1058 0.111 Uiso 1 1 calc R A .
H17B H 1.0334 0.1300 0.0400 0.111 Uiso 1 1 calc R . .
H17C H 1.0589 0.1117 0.1148 0.111 Uiso 1 1 calc R . .
C18 C 0.7949(4) 0.06704(19) 0.0709(2) 0.0670(12) Uani 1 1 d . . .
H18A H 0.7086 0.0479 0.0698 0.100 Uiso 1 1 calc R A .
H18B H 0.8496 0.0381 0.0929 0.100 Uiso 1 1 calc R . .
H18C H 0.8211 0.0597 0.0202 0.100 Uiso 1 1 calc R . .
C19 C 1.03429(15) 0.31973(10) 0.18538(11) 0.0493(9) Uani 1 1 d G A .
C20 C 1.1053(2) 0.32777(14) 0.25070(12) 0.0653(11) Uani 1 1 d G . .
C21 C 1.2113(2) 0.37891(17) 0.26993(15) 0.0870(16) Uani 1 1 d G A .
H21 H 1.2588 0.3843 0.3136 0.104 Uiso 1 1 calc R . .
C22 C 1.2462(2) 0.42202(15) 0.22384(19) 0.0942(17) Uani 1 1 d G . .
H22 H 1.3171 0.4562 0.2367 0.113 Uiso 1 1 calc R A .
C23 C 1.1752(2) 0.41398(15) 0.15852(18) 0.0827(14) Uani 1 1 d G A .
H23 H 1.1985 0.4428 0.1277 0.099 Uiso 1 1 calc R . .
C24 C 1.0692(2) 0.36284(14) 0.13929(12) 0.0620(11) Uani 1 1 d G . .
C25 C 0.9933(3) 0.35503(19) 0.06751(18) 0.0792(12) Uani 1 1 d . A .
H25 H 0.9159 0.3232 0.0666 0.095 Uiso 1 1 calc R . .
C26 C 1.0630(3) 0.31634(19) -0.00365(18) 0.136(2) Uani 1 1 d R . .
H26A H 1.0093 0.3129 -0.0465 0.204 Uiso 1 1 calc R . .
H26B H 1.0860 0.2640 -0.0062 0.204 Uiso 1 1 calc R . .
H26C H 1.1386 0.3471 -0.0042 0.204 Uiso 1 1 calc R . .
C27 C 0.9535(7) 0.4366(3) 0.0679(3) 0.170(3) Uani 1 1 d . . .
H27A H 0.9083 0.4628 0.1135 0.254 Uiso 1 1 calc R A .
H27B H 0.8992 0.4305 0.0247 0.254 Uiso 1 1 calc R . .
H27C H 1.0279 0.4677 0.0659 0.254 Uiso 1 1 calc R . .
C28 C 1.0653(4) 0.2849(2) 0.3036(2) 0.0886(14) Uani 1 1 d . A .
H28 H 0.9884 0.2523 0.2830 0.106 Uiso 1 1 calc R . .
C29 C 1.1730(4) 0.2312(2) 0.3129(2) 0.173(3) Uani 1 1 d R . .
H29A H 1.1934 0.1941 0.2641 0.259 Uiso 1 1 calc R . .
H29B H 1.1453 0.2029 0.3453 0.259 Uiso 1 1 calc R . .
H29C H 1.2472 0.2634 0.3350 0.259 Uiso 1 1 calc R . .
C30 C 1.0395(6) 0.3417(4) 0.3803(3) 0.159(3) Uani 1 1 d . . .
H30A H 1.0153 0.3130 0.4131 0.238 Uiso 1 1 calc R A .
H30B H 0.9715 0.3754 0.3770 0.238 Uiso 1 1 calc R . .
H30C H 1.1148 0.3735 0.4006 0.238 Uiso 1 1 calc R . .
C31 C 0.89582(18) 0.77621(12) 0.41559(11) 0.0584(10) Uani 1 1 d G . .
C32 C 0.8882(2) 0.84625(12) 0.47695(13) 0.0759(13) Uani 1 1 d G A .
C33 C 0.9836(3) 0.86731(15) 0.53280(13) 0.1046(17) Uani 1 1 d G A .
H33 H 0.9785 0.9142 0.5739 0.126 Uiso 1 1 calc R . .
C34 C 1.0865(3) 0.8183(2) 0.52729(16) 0.1177(19) Uani 1 1 d G A .
H34 H 1.1503 0.8324 0.5647 0.141 Uiso 1 1 calc R . .
C35 C 1.0941(2) 0.74830(18) 0.46592(18) 0.0895(14) Uani 1 1 d G A .
H35 H 1.1629 0.7155 0.4622 0.107 Uiso 1 1 calc R . .
C36 C 0.9987(2) 0.72724(13) 0.41007(14) 0.0646(11) Uani 1 1 d G A .
C37 C 1.0022(3) 0.64562(17) 0.3473(2) 0.0804(14) Uani 1 1 d . . .
H37 H 0.9145 0.6312 0.3284 0.096 Uiso 1 1 calc R A .
C38 C 1.0815(3) 0.64808(17) 0.2798(2) 0.129(2) Uani 1 1 d R A .
H38A H 1.0515 0.6892 0.2625 0.193 Uiso 1 1 calc R . .
H38B H 1.0731 0.5980 0.2394 0.193 Uiso 1 1 calc R . .
H38C H 1.1694 0.6586 0.2954 0.193 Uiso 1 1 calc R . .
C39 C 1.0487(5) 0.5806(3) 0.3738(3) 0.113(2) Uani 1 1 d . A .
H39A H 0.9993 0.5789 0.4160 0.170 Uiso 1 1 calc R . .
H39B H 1.1367 0.5907 0.3891 0.170 Uiso 1 1 calc R . .
H39C H 1.0397 0.5307 0.3331 0.170 Uiso 1 1 calc R . .
C40 C 0.7741(4) 0.8980(2) 0.4832(2) 0.0992(18) Uani 1 1 d . . .
H40 H 0.7172 0.8695 0.4403 0.119 Uiso 1 1 calc R A .
C41 C 0.7999(4) 0.9793(2) 0.4768(2) 0.169(3) Uani 1 1 d R A .
H41A H 0.7215 1.0069 0.4814 0.253 Uiso 1 1 calc R . .
H41B H 0.8363 0.9730 0.4285 0.253 Uiso 1 1 calc R . .
H41C H 0.8583 1.0091 0.5165 0.253 Uiso 1 1 calc R . .
C42 C 0.6978(7) 0.9078(3) 0.5549(4) 0.177(3) Uani 1 1 d . A .
H42A H 0.6266 0.9410 0.5563 0.266 Uiso 1 1 calc R . .
H42B H 0.7516 0.9319 0.5988 0.266 Uiso 1 1 calc R . .
H42C H 0.6676 0.8568 0.5543 0.266 Uiso 1 1 calc R . .
C43 C 0.8157(3) 0.78496(18) 0.30113(19) 0.0522(9) Uani 1 1 d . . .
C44 C 0.7076(3) 0.76638(18) 0.24597(19) 0.0507(9) Uani 1 1 d . A .
C45 C 0.7078(4) 0.8016(2) 0.1842(2) 0.0715(11) Uani 1 1 d . . .
H45A H 0.6320 0.7844 0.1533 0.107 Uiso 1 1 calc R A .
H45B H 0.7813 0.7845 0.1536 0.107 Uiso 1 1 calc R . .
H45C H 0.7102 0.8583 0.2063 0.107 Uiso 1 1 calc R . .
C46 C 0.9267(4) 0.8342(2) 0.2929(2) 0.0835(13) Uani 1 1 d . A .
H46A H 0.9875 0.8402 0.3332 0.125 Uiso 1 1 calc R . .
H46B H 0.8983 0.8855 0.2952 0.125 Uiso 1 1 calc R . .
H46C H 0.9658 0.8088 0.2450 0.125 Uiso 1 1 calc R . .
C47 C 0.50385(15) 0.70653(11) 0.21403(10) 0.0461(8) Uani 1 1 d G . .
C48 C 0.4096(2) 0.76235(11) 0.22515(13) 0.0568(10) Uani 1 1 d G A .
C49 C 0.29907(19) 0.74409(16) 0.18039(16) 0.0805(14) Uani 1 1 d G A .
H49 H 0.2360 0.7814 0.1878 0.097 Uiso 1 1 calc R . .
C50 C 0.28286(19) 0.67002(19) 0.12451(15) 0.0968(18) Uani 1 1 d G A .
H50 H 0.2089 0.6578 0.0946 0.116 Uiso 1 1 calc R . .
C51 C 0.3771(2) 0.61420(14) 0.11339(13) 0.0762(14) Uani 1 1 d G A .
H51 H 0.3663 0.5646 0.0760 0.091 Uiso 1 1 calc R . .
C52 C 0.4876(2) 0.63246(11) 0.15815(12) 0.0548(10) Uani 1 1 d G A .
C53 C 0.5919(4) 0.5719(2) 0.1439(2) 0.0617(11) Uani 1 1 d . . .
H53 H 0.6392 0.5829 0.1919 0.074 Uiso 1 1 calc R A .
C54 C 0.6870(4) 0.5828(2) 0.0858(3) 0.0928(16) Uani 1 1 d . A .
H54A H 0.7521 0.5442 0.0773 0.139 Uiso 1 1 calc R . .
H54B H 0.7253 0.6351 0.1051 0.139 Uiso 1 1 calc R . .
H54C H 0.6427 0.5760 0.0389 0.139 Uiso 1 1 calc R . .
C55 C 0.5452(4) 0.4852(2) 0.1187(2) 0.0878(15) Uani 1 1 d . A .
H55A H 0.6171 0.4513 0.1110 0.132 Uiso 1 1 calc R . .
H55B H 0.4968 0.4725 0.0721 0.132 Uiso 1 1 calc R . .
H55C H 0.4925 0.4773 0.1571 0.132 Uiso 1 1 calc R . .
C56 C 0.4203(4) 0.8422(2) 0.2907(2) 0.0720(13) Uani 1 1 d . . .
H56 H 0.5108 0.8523 0.3048 0.086 Uiso 1 1 calc R A .
C57 C 0.3521(6) 0.8388(3) 0.3596(3) 0.136(3) Uani 1 1 d . A .
H57A H 0.3813 0.7946 0.3725 0.204 Uiso 1 1 calc R . .
H57B H 0.2620 0.8327 0.3490 0.204 Uiso 1 1 calc R . .
H57C H 0.3694 0.8870 0.4013 0.204 Uiso 1 1 calc R . .
C58 C 0.3764(6) 0.9094(3) 0.2675(3) 0.139(3) Uani 1 1 d . A .
H58A H 0.4214 0.9098 0.2234 0.209 Uiso 1 1 calc R . .
H58B H 0.3930 0.9585 0.3082 0.209 Uiso 1 1 calc R . .
H58C H 0.2867 0.9031 0.2561 0.209 Uiso 1 1 calc R . .
B1 B 0.0203(5) 0.9271(3) 0.1446(3) 0.147(3) Uani 1 1 d D . .
F1 F 0.0723(4) 0.9611(3) 0.1025(2) 0.2380(17) Uani 1 1 d D . .
F2 F 0.0677(4) 0.8640(2) 0.1485(3) 0.267(2) Uani 1 1 d D . .
F3 F -0.0982(3) 0.9062(2) 0.1224(3) 0.249(2) Uani 1 1 d D . .
F4 F 0.0275(8) 0.9759(4) 0.2150(3) 0.386(5) Uani 1 1 d D . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
N1 Pt1 C1 98.24(11) . . ?
N1 Pt1 N2 77.15(10) . . ?
C1 Pt1 N2 175.27(11) . . ?
N1 Pt1 Cl1 173.56(8) . . ?
C1 Pt1 Cl1 88.11(9) . . ?
N2 Pt1 Cl1 96.52(7) . . ?
N3 Pt2 N4 77.26(10) . . ?
N3 Pt2 C2 97.19(12) . . ?
N4 Pt2 C2 174.10(11) . . ?
N3 Pt2 Cl2 174.90(8) . . ?
N4 Pt2 Cl2 97.73(7) . . ?
C2 Pt2 Cl2 87.85(9) . . ?
N3 Pt2 AgB 110.00(11) . . ?
N4 Pt2 AgB 124.32(10) . . ?
C2 Pt2 AgB 59.26(11) . . ?
Cl2 Pt2 AgB 71.90(9) . . ?
N3 Pt2 AgA 125.20(7) . . ?
N4 Pt2 AgA 110.58(6) . . ?
C2 Pt2 AgA 74.19(8) . . ?
Cl2 Pt2 AgA 55.41(2) . . ?
AgB Pt2 AgA 20.64(8) . . ?
Cl1 AgA Cl2 164.87(5) . . ?
Cl1 AgA Pt2 121.92(3) . . ?
Cl2 AgA Pt2 49.94(2) . . ?
Cl1 AgB C2 157.6(2) . . ?
Cl1 AgB Pt2 128.78(18) . . ?
C2 AgB Pt2 44.79(9) . . ?
O1 AgC Cl2 105.7(4) . . ?
O1 AgC C1 104.9(4) . . ?
Cl2 AgC C1 143.7(4) . . ?
Pt1 C1 AgC 113.1(2) . . ?
Pt1 C1 H1A 109.5 . . ?
AgC C1 H1A 6.2 . . ?
Pt1 C1 H1B 109.5 . . ?
AgC C1 H1B 103.3 . . ?
H1A C1 H1B 109.5 . . ?
Pt1 C1 H1C 109.5 . . ?
AgC C1 H1C 111.8 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Pt2 C2 AgB 75.95(13) . . ?
Pt2 C2 H2A 109.5 . . ?
AgB C2 H2A 77.5 . . ?
Pt2 C2 H2B 109.5 . . ?
AgB C2 H2B 168.2 . . ?
H2A C2 H2B 109.5 . . ?
Pt2 C2 H2C 109.5 . . ?
AgB C2 H2C 58.7 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C101 O1 C101 94.7(8) 2_666 . ?
C101 O1 C100 40.7(7) 2_666 . ?
C101 O1 C100 133.8(9) . . ?
C101 O1 AgC 148.7(9) 2_666 . ?
C101 O1 AgC 114.2(7) . . ?
C100 O1 AgC 112.0(6) . . ?
C101 C100 O1 45.8(8) 2_666 . ?
C100 C101 O1 93.5(12) 2_666 2_666 ?
C100 C101 O1 165.9(12) 2_666 . ?
O1 C101 O1 85.3(8) 2_666 . ?
AgB Cl1 Pt1 130.41(12) . . ?
AgB Cl1 AgA 25.54(10) . . ?
Pt1 Cl1 AgA 113.34(5) . . ?
Pt2 Cl2 AgA 74.64(3) . . ?
Pt2 Cl2 AgC 100.1(2) . . ?
AgA Cl2 AgC 27.1(2) . . ?
C15 N1 C3 120.2(2) . . ?
C15 N1 Pt1 118.5(2) . . ?
C3 N1 Pt1 121.23(16) . . ?
C16 N2 C19 121.5(2) . . ?
C16 N2 Pt1 115.3(2) . . ?
C19 N2 Pt1 123.17(16) . . ?
C43 N3 C31 120.4(3) . . ?
C43 N3 Pt2 117.7(2) . . ?
C31 N3 Pt2 121.79(19) . . ?
C44 N4 C47 121.0(3) . . ?
C44 N4 Pt2 115.1(2) . . ?
C47 N4 Pt2 123.71(17) . . ?
C4 C3 C8 120.0 . . ?
C4 C3 N1 121.14(16) . . ?
C8 C3 N1 118.77(16) . . ?
C5 C4 C3 120.0 . . ?
C5 C4 C12 119.14(19) . . ?
C3 C4 C12 120.80(19) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C3 120.0 . . ?
C7 C8 C9 118.9(2) . . ?
C3 C8 C9 121.0(2) . . ?
C11 C9 C10 109.4(4) . . ?
C11 C9 C8 112.5(4) . . ?
C10 C9 C8 111.5(3) . . ?
C11 C9 H9 107.7 . . ?
C10 C9 H9 107.7 . . ?
C8 C9 H9 107.7 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C14 110.6(4) . . ?
C13 C12 C4 112.4(4) . . ?
C14 C12 C4 112.6(3) . . ?
C13 C12 H12 107.0 . . ?
C14 C12 H12 107.0 . . ?
C4 C12 H12 107.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C18 125.5(3) . . ?
N1 C15 C16 114.0(3) . . ?
C18 C15 C16 120.5(3) . . ?
N2 C16 C15 114.9(3) . . ?
N2 C16 C17 126.0(3) . . ?
C15 C16 C17 119.0(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 120.0 . . ?
C20 C19 N2 120.02(17) . . ?
C24 C19 N2 119.92(17) . . ?
C19 C20 C21 120.0 . . ?
C19 C20 C28 120.86(19) . . ?
C21 C20 C28 119.06(19) . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 C25 118.96(19) . . ?
C19 C24 C25 121.04(19) . . ?
C26 C25 C24 113.99(15) . . ?
C26 C25 C27 108.0(3) . . ?
C24 C25 C27 110.3(3) . . ?
C26 C25 H25 108.1 . . ?
C24 C25 H25 108.1 . . ?
C27 C25 H25 108.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C28 C20 111.1(4) . . ?
C30 C28 C29 107.1(3) . . ?
C20 C28 C29 110.26(17) . . ?
C30 C28 H28 109.5 . . ?
C20 C28 H28 109.5 . . ?
C29 C28 H28 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 120.0 . . ?
C32 C31 N3 120.19(16) . . ?
C36 C31 N3 119.66(16) . . ?
C31 C32 C33 120.0 . . ?
C31 C32 C40 119.42(19) . . ?
C33 C32 C40 120.57(19) . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 C37 118.88(19) . . ?
C31 C36 C37 120.82(19) . . ?
C39 C37 C38 109.3(3) . . ?
C39 C37 C36 114.2(3) . . ?
C38 C37 C36 111.90(18) . . ?
C39 C37 H37 107.0 . . ?
C38 C37 H37 107.0 . . ?
C36 C37 H37 107.0 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C32 C40 C41 116.43(18) . . ?
C32 C40 C42 112.5(4) . . ?
C41 C40 C42 109.1(3) . . ?
C32 C40 H40 106.0 . . ?
C41 C40 H40 106.0 . . ?
C42 C40 H40 106.0 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N3 C43 C44 115.0(3) . . ?
N3 C43 C46 124.4(3) . . ?
C44 C43 C46 120.6(3) . . ?
N4 C44 C43 115.0(3) . . ?
N4 C44 C45 125.8(3) . . ?
C43 C44 C45 119.1(3) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C52 120.0 . . ?
C48 C47 N4 120.76(15) . . ?
C52 C47 N4 119.24(15) . . ?
C49 C48 C47 120.0 . . ?
C49 C48 C56 118.8(2) . . ?
C47 C48 C56 121.0(2) . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 C52 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 C47 120.0 . . ?
C51 C52 C53 119.58(18) . . ?
C47 C52 C53 120.40(18) . . ?
C52 C53 C55 115.3(3) . . ?
C52 C53 C54 110.4(3) . . ?
C55 C53 C54 109.5(3) . . ?
C52 C53 H53 107.1 . . ?
C55 C53 H53 107.1 . . ?
C54 C53 H53 107.1 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C58 C56 C57 111.5(4) . . ?
C58 C56 C48 112.2(3) . . ?
C57 C56 C48 111.5(3) . . ?
C58 C56 H56 107.1 . . ?
C57 C56 H56 107.1 . . ?
C48 C56 H56 107.1 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
F2 B1 F1 119.1(5) . . ?
F2 B1 F3 103.8(5) . . ?
F1 B1 F3 110.4(5) . . ?
F2 B1 F4 103.4(6) . . ?
F1 B1 F4 108.3(5) . . ?
F3 B1 F4 111.6(6) . . ?
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 N1 2.006(2) . ?
Pt1 C1 2.064(3) . ?
Pt1 N2 2.091(2) . ?
Pt1 Cl1 2.2908(10) . ?
Pt2 N3 2.016(3) . ?
Pt2 N4 2.094(3) . ?
Pt2 C2 2.100(3) . ?
Pt2 Cl2 2.2977(9) . ?
Pt2 AgB 2.892(4) . ?
Pt2 AgA 2.8949(4) . ?
AgA Cl1 2.3983(11) . ?
AgA Cl2 2.4715(10) . ?
AgB Cl1 2.237(4) . ?
AgB C2 2.563(5) . ?
AgC O1 2.101(12) . ?
AgC Cl2 2.476(8) . ?
AgC C1 2.694(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
O1 C101 1.353(14) 2_666 ?
O1 C101 1.667(13) . ?
O1 C100 1.883(14) . ?
C100 C101 1.230(15) 2_666 ?
C101 C100 1.230(15) 2_666 ?
C101 O1 1.353(14) 2_666 ?
N1 C15 1.290(4) . ?
N1 C3 1.419(3) . ?
N2 C16 1.282(4) . ?
N2 C19 1.420(3) . ?
N3 C43 1.288(4) . ?
N3 C31 1.422(3) . ?
N4 C44 1.284(4) . ?
N4 C47 1.417(3) . ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
C4 C5 1.3900 . ?
C4 C12 1.526(5) . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 C7 1.3900 . ?
C6 H6 0.9300 . ?
C7 C8 1.3900 . ?
C7 H7 0.9300 . ?
C8 C9 1.531(4) . ?
C9 C11 1.508(6) . ?
C9 C10 1.529(6) . ?
C9 H9 0.9800 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.502(6) . ?
C12 C14 1.521(6) . ?
C12 H12 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C18 1.470(4) . ?
C15 C16 1.491(4) . ?
C16 C17 1.498(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C20 C28 1.507(4) . ?
C21 C22 1.3900 . ?
C21 H21 0.9300 . ?
C22 C23 1.3900 . ?
C22 H22 0.9300 . ?
C23 C24 1.3900 . ?
C23 H23 0.9300 . ?
C24 C25 1.520(4) . ?
C25 C26 1.4876 . ?
C25 C27 1.528(6) . ?
C25 H25 0.9800 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C30 1.486(6) . ?
C28 C29 1.5472 . ?
C28 H28 0.9800 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C32 C40 1.514(4) . ?
C33 C34 1.3900 . ?
C33 H33 0.9300 . ?
C34 C35 1.3900 . ?
C34 H34 0.9300 . ?
C35 C36 1.3900 . ?
C35 H35 0.9300 . ?
C36 C37 1.537(3) . ?
C37 C39 1.503(6) . ?
C37 C38 1.5365 . ?
C37 H37 0.9800 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.5217 . ?
C40 C42 1.533(7) . ?
C40 H40 0.9800 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.480(5) . ?
C43 C46 1.489(5) . ?
C44 C45 1.496(5) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C48 1.3900 . ?
C47 C52 1.3900 . ?
C48 C49 1.3900 . ?
C48 C56 1.538(4) . ?
C49 C50 1.3900 . ?
C49 H49 0.9300 . ?
C50 C51 1.3900 . ?
C50 H50 0.9300 . ?
C51 C52 1.3900 . ?
C51 H51 0.9300 . ?
C52 C53 1.521(4) . ?
C53 C55 1.532(5) . ?
C53 C54 1.546(6) . ?
C53 H53 0.9800 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 C58 1.494(6) . ?
C56 C57 1.504(7) . ?
C56 H56 0.9800 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
B1 F2 1.271(6) . ?
B1 F1 1.273(6) . ?
B1 F3 1.313(5) . ?
B1 F4 1.313(6) . ?
