#------------------------------------------------------------------------------
#$Date: 2025-08-21 12:25:49 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301846 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/67/7006797.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_7006797
loop_
_publ_author_name
'de Silva, Namal'
'Nichiporuk, Rita V.'
'Dahl, Lawrence F.'
_publ_section_title
;
 Syntheses and structural analyses of variable-stoichiometric Au-Pt-Ni
 carbonyl/phosphine clusters,
 Pt3(Pt(1-x)Ni(x))(AuPPh3)2(mu2-CO)4(CO)(PPh3)3 and
 Pt2(Pt(2-y)Ni(y))(AuPPh3)2(mu2-CO)4(CO)2(PPh3)2, with ligation-induced
 site-specific Pt/Ni substitutional disorder within butterfly-based
 Pt3(Pt(1-x)Ni(x))Au2 and Pt2(Pt(2-y)Ni(y))Au2 core-geometries.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2291
_journal_page_last               2300
_journal_paper_doi               10.1039/b514105m
_journal_year                    2006
_chemical_formula_moiety
;
Pt3Pt(1-x)Ni(x)Au2(PPh3)5(CO)5.2THF.iPr2O (Crystal 1A)
x= 0.17
;
_chemical_formula_sum            'C109 H103 Au2 Ni0.17 O8 P5 Pt3.83'
_chemical_formula_weight         2846.87
_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                96.900(2)
_cell_angle_beta                 100.617(2)
_cell_angle_gamma                105.808(2)
_cell_formula_units_Z            2
_cell_length_a                   13.1076(13)
_cell_length_b                   13.4537(13)
_cell_length_c                   29.459(3)
_cell_measurement_temperature    173(2)
_cell_volume                     4832.6(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            30750
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    8.720
_exptl_absorpt_correction_T_max  0.3028
_exptl_absorpt_correction_T_min  0.1555
_exptl_crystal_colour            red/orange
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2715
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_refine_diff_density_max         4.750
_refine_diff_density_min         -3.284
_refine_diff_density_rms         0.459
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         13794
_refine_ls_number_restraints     889
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0764P)²+203.7024P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1854
_refine_ls_wR_factor_ref         0.1984
_reflns_number_gt                11199
_reflns_number_total             13794
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b514105m.txt
_cod_data_source_block           dahl200
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7006797
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
Au1 Au 1.06693(6) 1.03958(6) 0.25257(3) 0.0192(2) Uani 1 1 d U . .
Au2 Au 0.85083(6) 1.01907(6) 0.18694(3) 0.0186(2) Uani 1 1 d U A .
Ni4 Ni 0.87074(6) 1.00798(6) 0.28031(3) 0.0163(2) Uani 0.17 1 d PU A 2
Pt1 Pt 0.96508(6) 0.86147(6) 0.30623(3) 0.01698(19) Uani 1 1 d U A .
Pt2 Pt 0.72080(6) 0.82022(5) 0.24031(3) 0.01586(19) Uani 1 1 d U . .
Pt3 Pt 0.91329(6) 0.85316(5) 0.21280(2) 0.01482(19) Uani 1 1 d U A .
Pt4 Pt 0.87074(6) 1.00798(6) 0.28031(3) 0.0163(2) Uani 0.83 1 d PU A 1
O1 O 1.0213(11) 0.6925(11) 0.2461(5) 0.027(3) Uiso 1 1 d U A .
O2 O 0.9695(12) 1.0381(11) 0.3834(5) 0.030(3) Uani 1 1 d U A .
O3 O 0.7399(10) 0.6481(10) 0.1683(4) 0.019(3) Uani 1 1 d U . .
O4 O 0.6534(11) 0.9735(11) 0.3049(5) 0.036(4) Uani 1 1 d U . .
O5 O 0.8827(17) 1.2344(12) 0.2973(6) 0.057(5) Uani 1 1 d U A .
O6 O 0.361(2) 0.618(2) 0.4859(9) 0.092(7) Uiso 1 1 d U . .
O7 O 0.5864(15) 0.3215(15) 0.0165(7) 0.067(5) Uani 1 1 d U . .
O8 O 0.693(3) 0.225(3) 0.3828(14) 0.180(14) Uiso 1 1 d U . .
P1 P 1.0135(4) 0.7999(4) 0.37198(18) 0.0219(11) Uani 1 1 d U . .
P2 P 0.5662(4) 0.6973(4) 0.24096(18) 0.0191(10) Uani 1 1 d U A .
P3 P 0.9630(4) 0.8348(4) 0.14369(17) 0.0174(10) Uani 1 1 d U . .
P4 P 1.2230(4) 1.1788(4) 0.27660(18) 0.0209(11) Uani 1 1 d U A .
P5 P 0.7694(4) 1.1097(4) 0.13846(17) 0.0186(11) Uiso 1 1 d U . .
C1 C 0.9867(14) 0.7631(14) 0.2541(6) 0.014(4) Uiso 1 1 d U . .
C2 C 0.9439(14) 0.9893(15) 0.3456(7) 0.019(3) Uani 1 1 d U . .
C3 C 0.7687(15) 0.7304(15) 0.1938(6) 0.018(4) Uiso 1 1 d U A .
C4 C 0.7090(15) 0.9395(14) 0.2849(7) 0.019(3) Uani 1 1 d U A .
C5 C 0.8786(17) 1.1481(15) 0.2903(7) 0.025(3) Uani 1 1 d U . .
C6 C 1.0035(3) 0.6607(2) 0.37085(10) 0.029(4) Uani 1 1 d GU A .
C7 C 1.0620(3) 0.6165(2) 0.34389(11) 0.039(5) Uani 1 1 d GU . .
H7 H 1.1043 0.6577 0.3260 0.047 Uiso 1 1 calc R A .
C8 C 1.0585(3) 0.5121(2) 0.34307(12) 0.046(5) Uani 1 1 d GU A .
H8 H 1.0985 0.4820 0.3246 0.055 Uiso 1 1 calc R . .
C9 C 0.9966(3) 0.4519(2) 0.36922(13) 0.046(5) Uani 1 1 d GU . .
H9 H 0.9942 0.3806 0.3687 0.055 Uiso 1 1 calc R A .
C10 C 0.9380(3) 0.4961(3) 0.39619(12) 0.045(5) Uani 1 1 d GU A .
H10 H 0.8957 0.4549 0.4141 0.054 Uiso 1 1 calc R . .
C11 C 0.9415(3) 0.6004(2) 0.39701(10) 0.042(5) Uani 1 1 d GU . .
H11 H 0.9015 0.6306 0.4154 0.051 Uiso 1 1 calc R A .
C12 C 1.1556(2) 0.8677(2) 0.40297(9) 0.031(4) Uani 1 1 d GU A .
C13 C 1.2101(2) 0.9604(2) 0.39024(9) 0.026(4) Uiso 1 1 d GU . .
H13 H 1.1739 0.9876 0.3660 0.031 Uiso 1 1 calc R A .
C14 C 1.3176(2) 1.0132(3) 0.41298(10) 0.040(5) Uani 1 1 d GU A .
H14 H 1.3549 1.0766 0.4043 0.047 Uiso 1 1 calc R . .
C15 C 1.3707(2) 0.9734(3) 0.44844(10) 0.041(5) Uani 1 1 d GU . .
H15 H 1.4441 1.0095 0.4640 0.049 Uiso 1 1 calc R A .
C16 C 1.3162(3) 0.8807(3) 0.46117(10) 0.054(7) Uani 1 1 d GU A .
H16 H 1.3524 0.8535 0.4854 0.065 Uiso 1 1 calc R . .
C17 C 1.2087(3) 0.8278(3) 0.43843(10) 0.050(6) Uani 1 1 d GU . .
H17 H 1.1714 0.7645 0.4471 0.060 Uiso 1 1 calc R A .
C18 C 0.9305(3) 0.8221(2) 0.41411(8) 0.025(4) Uiso 1 1 d GU A .
C19 C 0.9731(3) 0.8601(3) 0.46183(8) 0.033(4) Uani 1 1 d GU . .
H19 H 1.0490 0.8762 0.4744 0.040 Uiso 1 1 calc R A .
C20 C 0.9045(3) 0.8745(3) 0.49114(8) 0.047(5) Uani 1 1 d GU A .
H20 H 0.9336 0.9005 0.5238 0.057 Uiso 1 1 calc R . .
C21 C 0.7934(3) 0.8509(3) 0.47273(9) 0.050(5) Uani 1 1 d GU . .
H21 H 0.7465 0.8607 0.4928 0.060 Uiso 1 1 calc R A .
C22 C 0.7508(3) 0.8128(3) 0.42501(9) 0.046(5) Uani 1 1 d GU A .
H22 H 0.6749 0.7967 0.4124 0.055 Uiso 1 1 calc R . .
C23 C 0.8194(2) 0.7984(2) 0.39570(8) 0.039(5) Uani 1 1 d GU . .
H23 H 0.7903 0.7724 0.3631 0.047 Uiso 1 1 calc R A .
C24 C 0.5956(2) 0.6068(2) 0.28049(10) 0.016(4) Uiso 1 1 d GU . .
C25 C 0.6894(2) 0.57813(19) 0.27909(10) 0.032(5) Uani 1 1 d GU A .
H25 H 0.7359 0.6076 0.2598 0.039 Uiso 1 1 calc R . .
C26 C 0.7150(3) 0.5063(2) 0.30591(11) 0.032(5) Uiso 1 1 d GU . .
H26 H 0.7790 0.4868 0.3050 0.038 Uiso 1 1 calc R A .
C27 C 0.6469(3) 0.4632(2) 0.33412(12) 0.030(4) Uani 1 1 d GU A .
H27 H 0.6644 0.4141 0.3525 0.036 Uiso 1 1 calc R . .
C28 C 0.5531(3) 0.4918(2) 0.33552(12) 0.037(5) Uani 1 1 d GU . .
H28 H 0.5066 0.4623 0.3548 0.044 Uiso 1 1 calc R A .
C29 C 0.5275(2) 0.5636(2) 0.30870(11) 0.033(5) Uiso 1 1 d GU A .
H29 H 0.4635 0.5831 0.3097 0.039 Uiso 1 1 calc R . .
C30 C 0.49825(19) 0.6091(2) 0.18462(10) 0.017(4) Uiso 1 1 d GU . .
C31 C 0.50321(19) 0.6532(2) 0.14445(10) 0.024(4) Uani 1 1 d GU A .
H31 H 0.5448 0.7243 0.1469 0.028 Uiso 1 1 calc R . .
C32 C 0.4473(2) 0.5932(2) 0.10066(10) 0.033(5) Uani 1 1 d GU . .
H32 H 0.4507 0.6233 0.0732 0.040 Uiso 1 1 calc R A .
C33 C 0.3864(2) 0.4891(2) 0.09703(11) 0.037(5) Uani 1 1 d GU A .
H33 H 0.3482 0.4481 0.0671 0.044 Uiso 1 1 calc R . .
C34 C 0.3814(2) 0.4451(2) 0.13721(12) 0.029(5) Uiso 1 1 d GU . .
H34 H 0.3398 0.3740 0.1347 0.035 Uiso 1 1 calc R A .
C35 C 0.4374(2) 0.5051(2) 0.18100(11) 0.029(4) Uani 1 1 d GU A .
H35 H 0.4340 0.4749 0.2085 0.034 Uiso 1 1 calc R . .
C36 C 0.45634(19) 0.7392(2) 0.25990(11) 0.009(3) Uiso 1 1 d GU . .
C37 C 0.36003(18) 0.7294(3) 0.22812(12) 0.023(4) Uani 1 1 d GU A .
H37 H 0.3503 0.7008 0.1960 0.027 Uiso 1 1 calc R . .
C38 C 0.27789(19) 0.7615(3) 0.24337(13) 0.027(4) Uani 1 1 d GU . .
H38 H 0.2121 0.7548 0.2216 0.032 Uiso 1 1 calc R A .
C39 C 0.2921(2) 0.8033(3) 0.29040(13) 0.028(5) Uiso 1 1 d GU A .
H39 H 0.2359 0.8253 0.3008 0.033 Uiso 1 1 calc R . .
C40 C 0.3884(2) 0.8131(3) 0.32218(12) 0.029(4) Uani 1 1 d GU . .
H40 H 0.3981 0.8417 0.3543 0.035 Uiso 1 1 calc R A .
C41 C 0.4705(2) 0.7810(2) 0.30693(11) 0.026(4) Uani 1 1 d GU A .
H41 H 0.5363 0.7877 0.3287 0.031 Uiso 1 1 calc R . .
C42 C 1.0618(2) 0.9499(2) 0.13067(8) 0.020(4) Uiso 1 1 d GU A .
C43 C 1.16805(19) 0.9808(2) 0.15730(9) 0.027(5) Uiso 1 1 d GU . .
H43 H 1.1873 0.9452 0.1819 0.032 Uiso 1 1 calc R A .
C44 C 1.2462(2) 1.0639(2) 0.14785(10) 0.023(4) Uani 1 1 d GU A .
H44 H 1.3188 1.0851 0.1660 0.027 Uiso 1 1 calc R . .
C45 C 1.2181(2) 1.1160(2) 0.11178(10) 0.034(5) Uani 1 1 d GU . .
H45 H 1.2715 1.1728 0.1053 0.041 Uiso 1 1 calc R A .
C46 C 1.1118(2) 1.0851(2) 0.08515(9) 0.028(4) Uani 1 1 d GU A .
H46 H 1.0926 1.1207 0.0605 0.034 Uiso 1 1 calc R . .
C47 C 1.0336(2) 1.0020(2) 0.09460(8) 0.019(4) Uani 1 1 d GU . .
H47 H 0.9610 0.9808 0.0764 0.023 Uiso 1 1 calc R A .
C48 C 1.0259(2) 0.7290(2) 0.13118(9) 0.020(3) Uani 1 1 d GU A .
C49 C 1.1186(2) 0.7433(2) 0.11311(10) 0.024(4) Uani 1 1 d GU . .
H49 H 1.1563 0.8110 0.1085 0.029 Uiso 1 1 calc R A .
C50 C 1.1561(3) 0.6584(2) 0.10177(11) 0.034(5) Uani 1 1 d GU A .
H50 H 1.2194 0.6681 0.0894 0.041 Uiso 1 1 calc R . .
C51 C 1.1009(3) 0.5592(2) 0.10850(12) 0.033(5) Uiso 1 1 d GU . .
H51 H 1.1265 0.5012 0.1008 0.040 Uiso 1 1 calc R A .
C52 C 1.0082(3) 0.5450(2) 0.12658(11) 0.032(4) Uani 1 1 d GU A .
H52 H 0.9705 0.4773 0.1312 0.039 Uiso 1 1 calc R . .
C53 C 0.9707(2) 0.62989(19) 0.13792(10) 0.025(4) Uani 1 1 d GU . .
H53 H 0.9073 0.6202 0.1503 0.030 Uiso 1 1 calc R A .
C54 C 0.8504(2) 0.7966(2) 0.09017(8) 0.022(4) Uiso 1 1 d GU A .
C55 C 0.7486(2) 0.8061(2) 0.09283(8) 0.023(4) Uani 1 1 d GU . .
H55 H 0.7356 0.8304 0.1222 0.028 Uiso 1 1 calc R A .
C56 C 0.6658(2) 0.7801(2) 0.05246(8) 0.027(4) Uani 1 1 d GU A .
H56 H 0.5962 0.7866 0.0543 0.033 Uiso 1 1 calc R . .
C57 C 0.6848(3) 0.7445(2) 0.00944(8) 0.031(4) Uani 1 1 d GU . .
H57 H 0.6282 0.7268 -0.0181 0.037 Uiso 1 1 calc R A .
C58 C 0.7865(3) 0.7350(2) 0.00679(8) 0.031(4) Uani 1 1 d GU A .
H58 H 0.7995 0.7107 -0.0226 0.037 Uiso 1 1 calc R . .
C59 C 0.8694(2) 0.7610(2) 0.04715(8) 0.026(4) Uani 1 1 d GU . .
H59 H 0.9389 0.7545 0.0453 0.032 Uiso 1 1 calc R A .
C60 C 1.2582(2) 1.2232(2) 0.34018(10) 0.027(5) Uiso 1 1 d GU . .
C61 C 1.1740(2) 1.2197(2) 0.36313(9) 0.027(4) Uani 1 1 d GU A .
H61 H 1.1005 1.1934 0.3459 0.032 Uiso 1 1 calc R . .
C62 C 1.1973(3) 1.2547(2) 0.41133(9) 0.029(4) Uani 1 1 d GU . .
H62 H 1.1397 1.2523 0.4270 0.034 Uiso 1 1 calc R A .
C63 C 1.3049(3) 1.2933(3) 0.43658(10) 0.036(5) Uani 1 1 d GU A .
H63 H 1.3208 1.3172 0.4695 0.044 Uiso 1 1 calc R . .
C64 C 1.3891(2) 1.2968(3) 0.41363(11) 0.033(5) Uani 1 1 d GU . .
H64 H 1.4626 1.3232 0.4309 0.039 Uiso 1 1 calc R A .
C65 C 1.3657(2) 1.2618(2) 0.36543(11) 0.027(5) Uiso 1 1 d GU A .
H65 H 1.4233 1.2642 0.3497 0.032 Uiso 1 1 calc R . .
C66 C 1.2079(2) 1.29387(19) 0.25323(10) 0.015(4) Uiso 1 1 d GU . .
C67 C 1.2448(2) 1.39437(19) 0.28003(11) 0.019(4) Uiso 1 1 d GU A .
H67 H 1.2780 1.4049 0.3124 0.023 Uiso 1 1 calc R . .
C68 C 1.2330(3) 1.47946(18) 0.25940(13) 0.027(5) Uiso 1 1 d GU . .
H68 H 1.2583 1.5481 0.2777 0.033 Uiso 1 1 calc R A .
C69 C 1.1844(3) 1.46404(19) 0.21197(13) 0.030(5) Uani 1 1 d GU A .
H69 H 1.1764 1.5222 0.1979 0.036 Uiso 1 1 calc R . .
C70 C 1.1475(2) 1.36354(19) 0.18517(11) 0.025(4) Uani 1 1 d GU . .
H70 H 1.1142 1.3530 0.1528 0.030 Uiso 1 1 calc R A .
C71 C 1.1592(2) 1.27845(19) 0.20580(10) 0.018(4) Uiso 1 1 d GU A .
H71 H 1.1340 1.2098 0.1875 0.021 Uiso 1 1 calc R . .
C72 C 1.34881(18) 1.1646(2) 0.26296(11) 0.023(4) Uani 1 1 d GU . .
C73 C 1.42731(19) 1.2439(2) 0.25137(12) 0.025(4) Uiso 1 1 d GU A .
H73 H 1.4168 1.3107 0.2500 0.030 Uiso 1 1 calc R . .
C74 C 1.52116(18) 1.2254(3) 0.24180(13) 0.032(5) Uiso 1 1 d GU . .
H74 H 1.5748 1.2796 0.2339 0.039 Uiso 1 1 calc R A .
C75 C 1.53652(18) 1.1277(3) 0.24382(13) 0.037(5) Uani 1 1 d GU A .
H75 H 1.6007 1.1151 0.2373 0.045 Uiso 1 1 calc R . .
C76 C 1.45802(17) 1.0484(3) 0.25541(12) 0.037(5) Uani 1 1 d GU . .
H76 H 1.4685 0.9816 0.2568 0.045 Uiso 1 1 calc R A .
C77 C 1.36416(17) 1.0669(2) 0.26498(11) 0.026(4) Uiso 1 1 d GU A .
H77 H 1.3105 1.0127 0.2729 0.031 Uiso 1 1 calc R . .
C78 C 0.7820(2) 1.2420(2) 0.16682(11) 0.022(4) Uiso 1 1 d GU A .
C79 C 0.7029(3) 1.2915(2) 0.15532(12) 0.027(4) Uani 1 1 d GU . .
H79 H 0.6359 1.2540 0.1339 0.032 Uiso 1 1 calc R A .
C80 C 0.7220(3) 1.3958(2) 0.17518(14) 0.033(4) Uani 1 1 d GU A .
H80 H 0.6680 1.4296 0.1673 0.039 Uiso 1 1 calc R . .
C81 C 0.8201(3) 1.4506(2) 0.20653(14) 0.031(4) Uani 1 1 d GU . .
H81 H 0.8331 1.5219 0.2201 0.037 Uiso 1 1 calc R A .
C82 C 0.8991(3) 1.40112(18) 0.21803(12) 0.027(4) Uani 1 1 d GU A .
H82 H 0.9661 1.4386 0.2395 0.033 Uiso 1 1 calc R . .
C83 C 0.8801(2) 1.29680(18) 0.19817(11) 0.024(4) Uiso 1 1 d GU . .
H83 H 0.9341 1.2630 0.2060 0.029 Uiso 1 1 calc R A .
C84 C 0.8162(2) 1.1322(2) 0.08426(9) 0.022(4) Uani 1 1 d GU A .
C85 C 0.8881(3) 1.2274(2) 0.08140(10) 0.027(4) Uani 1 1 d GU . .
H85 H 0.9103 1.2845 0.1070 0.032 Uiso 1 1 calc R A .
C86 C 0.9276(3) 1.2390(3) 0.04105(10) 0.041(5) Uani 1 1 d GU A .
H86 H 0.9767 1.3040 0.0391 0.050 Uiso 1 1 calc R . .
C87 C 0.8951(3) 1.1555(3) 0.00355(10) 0.036(5) Uani 1 1 d GU . .
H87 H 0.9221 1.1634 -0.0240 0.043 Uiso 1 1 calc R A .
C88 C 0.8232(3) 1.0603(3) 0.00641(9) 0.034(4) Uani 1 1 d GU A .
H88 H 0.8010 1.0032 -0.0192 0.040 Uiso 1 1 calc R . .
C89 C 0.7838(2) 1.0487(2) 0.04677(9) 0.024(4) Uani 1 1 d GU . .
H89 H 0.7346 0.9837 0.0487 0.028 Uiso 1 1 calc R A .
C90 C 0.6228(2) 1.0439(2) 0.11692(10) 0.024(4) Uiso 1 1 d GU A .
C91 C 0.5633(2) 1.0637(3) 0.07669(11) 0.029(4) Uani 1 1 d GU . .
H91 H 0.5981 1.1135 0.0598 0.035 Uiso 1 1 calc R A .
C92 C 0.4527(2) 1.0106(3) 0.06119(11) 0.039(5) Uani 1 1 d GU A .
H92 H 0.4120 1.0241 0.0337 0.047 Uiso 1 1 calc R . .
C93 C 0.4017(2) 0.9377(3) 0.08592(12) 0.033(4) Uani 1 1 d GU . .
H93 H 0.3262 0.9015 0.0753 0.040 Uiso 1 1 calc R A .
C94 C 0.46129(19) 0.9180(2) 0.12615(11) 0.027(4) Uani 1 1 d GU A .
H94 H 0.4264 0.8682 0.1431 0.032 Uiso 1 1 calc R . .
C95 C 0.57183(19) 0.9711(2) 0.14165(10) 0.022(4) Uani 1 1 d GU . .
H95 H 0.6125 0.9576 0.1691 0.026 Uiso 1 1 calc R A .
C96 C 0.6846(3) 0.3177(2) 0.00891(12) 0.059(6) Uani 1 1 d GU . .
H96A H 0.6762 0.2848 -0.0240 0.071 Uiso 1 1 calc R . .
H96B H 0.7143 0.2749 0.0298 0.071 Uiso 1 1 calc R . .
C97 C 0.7623(3) 0.4293(2) 0.01882(11) 0.057(6) Uani 1 1 d GU . .
H97A H 0.8389 0.4318 0.0306 0.068 Uiso 1 1 calc R . .
H97B H 0.7564 0.4638 -0.0090 0.068 Uiso 1 1 calc R . .
C98 C 0.7158(3) 0.4751(2) 0.05667(10) 0.064(7) Uani 1 1 d GU . .
H98A H 0.7500 0.4644 0.0878 0.077 Uiso 1 1 calc R . .
H98B H 0.7287 0.5513 0.0574 0.077 Uiso 1 1 calc R . .
C99 C 0.5995(3) 0.4200(2) 0.04484(10) 0.058(6) Uani 1 1 d GU . .
H99A H 0.5725 0.4092 0.0737 0.069 Uiso 1 1 calc R . .
H99B H 0.5588 0.4608 0.0273 0.069 Uiso 1 1 calc R . .
C100 C 0.6073(4) 0.1666(3) 0.40170(16) 0.138(16) Uiso 1 1 d GU . .
H10A H 0.6014 0.2117 0.4296 0.165 Uiso 1 1 calc R . .
H10B H 0.5378 0.1491 0.3781 0.165 Uiso 1 1 calc R . .
C101 C 0.6201(4) 0.0836(3) 0.41318(18) 0.144(16) Uiso 1 1 d GU . .
H10C H 0.5759 0.0225 0.3886 0.173 Uiso 1 1 calc R . .
H10D H 0.5977 0.0735 0.4430 0.173 Uiso 1 1 calc R . .
C102 C 0.7406(4) 0.0951(3) 0.41888(18) 0.130(15) Uiso 1 1 d GU . .
H10E H 0.7749 0.0992 0.4522 0.156 Uiso 1 1 calc R . .
H10F H 0.7507 0.0340 0.4000 0.156 Uiso 1 1 calc R . .
C103 C 0.7880(4) 0.1872(3) 0.40349(16) 0.159(18) Uiso 1 1 d GU . .
H10G H 0.8283 0.1731 0.3794 0.191 Uiso 1 1 calc R . .
H10H H 0.8389 0.2404 0.4300 0.191 Uiso 1 1 calc R . .
C104 C 0.2697(4) 0.5345(4) 0.49012(15) 0.068(7) Uani 1 1 d GU . .
C105 C 0.3128(4) 0.4958(4) 0.53405(15) 0.071(8) Uani 1 1 d GU . .
H10I H 0.3821 0.4830 0.5321 0.106 Uiso 1 1 calc R . .
H10J H 0.2600 0.4305 0.5365 0.106 Uiso 1 1 calc R . .
H10K H 0.3241 0.5491 0.5618 0.106 Uiso 1 1 calc R . .
C106 C 0.1743(4) 0.5719(4) 0.49437(17) 0.076(9) Uani 1 1 d GU . .
H10L H 0.1952 0.6290 0.5215 0.114 Uiso 1 1 calc R . .
H10M H 0.1150 0.5138 0.4987 0.114 Uiso 1 1 calc R . .
H10N H 0.1500 0.5974 0.4658 0.114 Uiso 1 1 calc R . .
C107 C 0.3863(3) 0.6210(3) 0.44738(13) 0.104(12) Uiso 1 1 d GU . .
C108 C 0.4856(3) 0.7116(3) 0.45341(12) 0.106(13) Uiso 1 1 d GU . .
H10O H 0.5111 0.7448 0.4866 0.159 Uiso 1 1 calc R . .
H10P H 0.4684 0.7629 0.4347 0.159 Uiso 1 1 calc R . .
H10Q H 0.5427 0.6870 0.4429 0.159 Uiso 1 1 calc R . .
C109 C 0.3458(3) 0.5673(3) 0.40148(14) 0.082(10) Uani 1 1 d GU . .
H10R H 0.2777 0.5122 0.3995 0.123 Uiso 1 1 calc R . .
H10S H 0.3991 0.5355 0.3918 0.123 Uiso 1 1 calc R . .
H10T H 0.3321 0.6164 0.3808 0.123 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables 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'
P P 0.1023 0.0942 '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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
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
P4 Au1 Pt3 165.74(13) . . ?
P4 Au1 Ni4 129.48(13) . . ?
Pt3 Au1 Ni4 64.68(3) . . ?
P4 Au1 Au2 130.44(13) . . ?
Pt3 Au1 Au2 56.02(2) . . ?
Ni4 Au1 Au2 55.93(3) . . ?
P4 Au1 Pt1 130.05(13) . . ?
Pt3 Au1 Pt1 53.90(2) . . ?
Ni4 Au1 Pt1 53.85(2) . . ?
Au2 Au1 Pt1 94.28(3) . . ?
P5 Au2 Pt3 157.08(13) . . ?
P5 Au2 Ni4 133.78(13) . . ?
Pt3 Au2 Ni4 65.16(3) . . ?
P5 Au2 Au1 141.12(13) . . ?
Pt3 Au2 Au1 55.93(2) . . ?
Ni4 Au2 Au1 57.14(3) . . ?
C5 Ni4 C2 102.3(8) . . ?
C5 Ni4 C4 100.2(8) . . ?
C2 Ni4 C4 96.6(7) . . ?
C5 Ni4 Pt1 145.7(7) . . ?
C2 Ni4 Pt1 49.1(5) . . ?
C4 Ni4 Pt1 101.6(5) . . ?
C5 Ni4 Pt2 138.5(7) . . ?
C2 Ni4 Pt2 105.9(5) . . ?
C4 Ni4 Pt2 47.2(5) . . ?
Pt1 Ni4 Pt2 74.67(3) . . ?
C5 Ni4 Au2 87.1(6) . . ?
C2 Ni4 Au2 156.3(5) . . ?
C4 Ni4 Au2 103.1(5) . . ?
Pt1 Ni4 Au2 113.07(4) . . ?
Pt2 Ni4 Au2 79.06(3) . . ?
C5 Ni4 Au1 95.2(6) . . ?
C2 Ni4 Au1 90.4(5) . . ?
C4 Ni4 Au1 161.3(5) . . ?
Pt1 Ni4 Au1 70.22(3) . . ?
Pt2 Ni4 Au1 114.22(4) . . ?
Au2 Ni4 Au1 66.93(3) . . ?
C5 Ni4 Pt3 140.0(6) . . ?
C2 Ni4 Pt3 105.4(5) . . ?
C4 Ni4 Pt3 104.7(5) . . ?
Pt1 Ni4 Pt3 56.72(3) . . ?
Pt2 Ni4 Pt3 57.56(3) . . ?
Au2 Ni4 Pt3 57.11(3) . . ?
Au1 Ni4 Pt3 56.67(2) . . ?
C1 Pt1 C2 163.8(7) . . ?
C1 Pt1 P1 105.0(5) . . ?
C2 Pt1 P1 90.4(5) . . ?
C1 Pt1 Pt3 50.7(5) . . ?
C2 Pt1 Pt3 114.4(5) . . ?
P1 Pt1 Pt3 154.99(14) . . ?
C1 Pt1 Ni4 116.7(5) . . ?
C2 Pt1 Ni4 48.9(5) . . ?
P1 Pt1 Ni4 137.89(14) . . ?
Pt3 Pt1 Ni4 66.00(3) . . ?
C1 Pt1 Au1 84.7(5) . . ?
C2 Pt1 Au1 80.3(5) . . ?
P1 Pt1 Au1 138.50(13) . . ?
Pt3 Pt1 Au1 54.70(2) . . ?
Ni4 Pt1 Au1 55.93(3) . . ?
C4 Pt2 C3 164.4(8) . . ?
C4 Pt2 P2 99.6(5) . . ?
C3 Pt2 P2 95.9(5) . . ?
C4 Pt2 Ni4 50.3(5) . . ?
C3 Pt2 Ni4 114.6(5) . . ?
P2 Pt2 Ni4 148.59(13) . . ?
C4 Pt2 Pt3 115.7(5) . . ?
C3 Pt2 Pt3 49.2(5) . . ?
P2 Pt2 Pt3 143.96(13) . . ?
Ni4 Pt2 Pt3 65.43(3) . . ?
C3 Pt3 C1 90.2(7) . . ?
C3 Pt3 P3 97.2(5) . . ?
C1 Pt3 P3 106.1(5) . . ?
C3 Pt3 Pt1 101.0(5) . . ?
C1 Pt3 Pt1 47.8(5) . . ?
P3 Pt3 Pt1 147.68(13) . . ?
C3 Pt3 Au1 162.8(5) . . ?
C1 Pt3 Au1 95.2(5) . . ?
P3 Pt3 Au1 96.93(12) . . ?
Pt1 Pt3 Au1 71.40(3) . . ?
C3 Pt3 Au2 103.0(5) . . ?
C1 Pt3 Au2 160.3(5) . . ?
P3 Pt3 Au2 86.99(13) . . ?
Pt1 Pt3 Au2 114.24(3) . . ?
Au1 Pt3 Au2 68.04(3) . . ?
C3 Pt3 Pt2 47.2(5) . . ?
C1 Pt3 Pt2 100.2(5) . . ?
P3 Pt3 Pt2 135.68(13) . . ?
Pt1 Pt3 Pt2 74.68(3) . . ?
Au1 Pt3 Pt2 115.66(3) . . ?
Au2 Pt3 Pt2 79.10(3) . . ?
C3 Pt3 Ni4 104.2(5) . . ?
C1 Pt3 Ni4 105.1(5) . . ?
P3 Pt3 Ni4 141.81(13) . . ?
Pt1 Pt3 Ni4 57.29(3) . . ?
Au1 Pt3 Ni4 58.66(3) . . ?
Au2 Pt3 Ni4 57.73(3) . . ?
Pt2 Pt3 Ni4 57.01(3) . . ?
C107 O6 C104 119.8(19) . . ?
C96 O7 C99 109.4(12) . . ?
C100 O8 C103 102(3) . . ?
C6 P1 C12 102.9(3) . . ?
C6 P1 C18 101.9(3) . . ?
C12 P1 C18 105.6(3) . . ?
C6 P1 Pt1 121.9(3) . . ?
C12 P1 Pt1 112.2(2) . . ?
C18 P1 Pt1 110.7(3) . . ?
C30 P2 C36 103.7(3) . . ?
C30 P2 C24 103.1(3) . . ?
C36 P2 C24 104.6(3) . . ?
C30 P2 Pt2 114.9(2) . . ?
C36 P2 Pt2 118.8(3) . . ?
C24 P2 Pt2 110.0(2) . . ?
C42 P3 C54 102.6(3) . . ?
C42 P3 C48 101.5(2) . . ?
C54 P3 C48 98.5(2) . . ?
C42 P3 Pt3 117.8(2) . . ?
C54 P3 Pt3 115.8(2) . . ?
C48 P3 Pt3 117.5(2) . . ?
C66 P4 C72 104.0(3) . . ?
C66 P4 C60 103.8(3) . . ?
C72 P4 C60 104.2(3) . . ?
C66 P4 Au1 111.9(3) . . ?
C72 P4 Au1 119.3(3) . . ?
C60 P4 Au1 112.2(2) . . ?
C78 P5 C90 105.8(3) . . ?
C78 P5 C84 102.7(3) . . ?
C90 P5 C84 103.1(3) . . ?
C78 P5 Au2 113.4(2) . . ?
C90 P5 Au2 112.0(2) . . ?
C84 P5 Au2 118.5(3) . . ?
O1 C1 Pt1 143.7(14) . . ?
O1 C1 Pt3 134.8(14) . . ?
Pt1 C1 Pt3 81.5(6) . . ?
O2 C2 Ni4 135.8(15) . . ?
O2 C2 Pt1 141.6(15) . . ?
Ni4 C2 Pt1 82.0(7) . . ?
O3 C3 Pt2 142.6(15) . . ?
O3 C3 Pt3 133.7(14) . . ?
Pt2 C3 Pt3 83.6(7) . . ?
O4 C4 Pt2 147.0(15) . . ?
O4 C4 Ni4 130.4(14) . . ?
Pt2 C4 Ni4 82.5(7) . . ?
O5 C5 Ni4 178.7(19) . . ?
C7 C6 C11 120.0 . . ?
C7 C6 P1 118.34(18) . . ?
C11 C6 P1 121.64(18) . . ?
C8 C7 C6 120.0 . . ?
C9 C8 C7 120.0 . . ?
C10 C9 C8 120.0 . . ?
C9 C10 C11 120.0 . . ?
C10 C11 C6 120.0 . . ?
C13 C12 C17 120.0 . . ?
C13 C12 P1 118.70(17) . . ?
C17 C12 P1 121.31(17) . . ?
C12 C13 C14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C14 C15 C16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C16 C17 C12 120.0 . . ?
C19 C18 C23 120.0 . . ?
C19 C18 P1 123.79(18) . . ?
C23 C18 P1 116.21(18) . . ?
C18 C19 C20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C21 C22 C23 120.0 . . ?
C22 C23 C18 120.0 . . ?
C25 C24 C29 120.0 . . ?
C25 C24 P2 116.10(17) . . ?
C29 C24 P2 123.82(17) . . ?
C24 C25 C26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C28 C27 C26 120.0 . . ?
C27 C28 C29 120.0 . . ?
C28 C29 C24 120.0 . . ?
C31 C30 C35 120.0 . . ?
C31 C30 P2 116.64(17) . . ?
C35 C30 P2 123.20(17) . . ?
C30 C31 C32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C32 C33 C34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C34 C35 C30 120.0 . . ?
C37 C36 C41 120.0 . . ?
C37 C36 P2 121.10(18) . . ?
C41 C36 P2 118.90(18) . . ?
C36 C37 C38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C38 C39 C40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C40 C41 C36 120.0 . . ?
C43 C42 C47 120.0 . . ?
C43 C42 P3 117.62(17) . . ?
C47 C42 P3 122.33(17) . . ?
C42 C43 C44 120.0 . . ?
C43 C44 C45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C45 C46 C47 120.0 . . ?
C42 C47 C46 120.0 . . ?
C49 C48 C53 120.0 . . ?
C49 C48 P3 123.65(16) . . ?
C53 C48 P3 116.21(16) . . ?
C50 C49 C48 120.0 . . ?
C49 C50 C51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C51 C52 C53 120.0 . . ?
C52 C53 C48 120.0 . . ?
C55 C54 C59 120.0 . . ?
C55 C54 P3 120.38(16) . . ?
C59 C54 P3 119.60(16) . . ?
C56 C55 C54 120.0 . . ?
C57 C56 C55 120.0 . . ?
C56 C57 C58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C58 C59 C54 120.0 . . ?
C61 C60 C65 120.0 . . ?
C61 C60 P4 118.20(17) . . ?
C65 C60 P4 121.79(17) . . ?
C60 C61 C62 120.0 . . ?
C63 C62 C61 120.0 . . ?
C62 C63 C64 120.0 . . ?
C65 C64 C63 120.0 . . ?
C64 C65 C60 120.0 . . ?
C67 C66 C71 120.0 . . ?
C67 C66 P4 123.17(18) . . ?
C71 C66 P4 116.81(18) . . ?
C68 C67 C66 120.0 . . ?
C67 C68 C69 120.0 . . ?
C70 C69 C68 120.0 . . ?
C71 C70 C69 120.0 . . ?
C70 C71 C66 120.0 . . ?
C73 C72 C77 120.0 . . ?
C73 C72 P4 124.38(17) . . ?
C77 C72 P4 115.62(17) . . ?
C72 C73 C74 120.0 . . ?
C73 C74 C75 120.0 . . ?
C76 C75 C74 120.0 . . ?
C75 C76 C77 120.0 . . ?
C76 C77 C72 120.0 . . ?
C79 C78 C83 120.0 . . ?
C79 C78 P5 122.95(17) . . ?
C83 C78 P5 116.80(17) . . ?
C78 C79 C80 120.0 . . ?
C81 C80 C79 120.0 . . ?
C80 C81 C82 120.0 . . ?
C83 C82 C81 120.0 . . ?
C82 C83 C78 120.0 . . ?
C89 C84 C85 120.0 . . ?
C89 C84 P5 118.18(17) . . ?
C85 C84 P5 121.67(17) . . ?
C86 C85 C84 120.0 . . ?
C85 C86 C87 120.0 . . ?
C88 C87 C86 120.0 . . ?
C87 C88 C89 120.0 . . ?
C84 C89 C88 120.0 . . ?
C91 C90 C95 120.0 . . ?
C91 C90 P5 121.99(17) . . ?
C95 C90 P5 118.00(17) . . ?
C90 C91 C92 120.0 . . ?
C91 C92 C93 120.0 . . ?
C94 C93 C92 120.0 . . ?
C93 C94 C95 120.0 . . ?
C94 C95 C90 120.0 . . ?
O7 C96 C97 108.9(8) . . ?
C98 C97 C96 97.7 . . ?
C99 C98 C97 106.3 . . ?
O7 C99 C98 106.1(7) . . ?
C101 C100 O8 114.2(17) . . ?
C100 C101 C102 106.4 . . ?
C103 C102 C101 107.4 . . ?
C102 C103 O8 105.0(16) . . ?
O6 C104 C106 111.9(10) . . ?
O6 C104 C105 103.9(10) . . ?
C106 C104 C105 111.9 . . ?
O6 C107 C109 137.8(12) . . ?
O6 C107 C108 108.5(12) . . ?
C109 C107 C108 113.6 . . ?
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
Au1 P4 2.292(5) . ?
Au1 Pt3 2.7188(10) . ?
Au1 Ni4 2.7792(11) . ?
Au1 Au2 3.0439(11) . ?
Au1 Pt1 3.1572(10) . ?
Au2 P5 2.287(5) . ?
Au2 Pt3 2.7217(10) . ?
Au2 Ni4 2.7407(11) . ?
Ni4 C5 1.844(19) . ?
Ni4 C2 2.062(19) . ?
Ni4 C4 2.105(18) . ?
Ni4 Pt1 2.7091(11) . ?
Ni4 Pt2 2.7127(10) . ?
Ni4 Pt3 2.9414(11) . ?
Pt1 C1 2.017(17) . ?
Pt1 C2 2.069(19) . ?
Pt1 P1 2.249(5) . ?
Pt1 Pt3 2.6917(10) . ?
Pt2 C4 2.007(19) . ?
Pt2 C3 2.016(18) . ?
Pt2 P2 2.245(5) . ?
Pt2 Pt3 2.7295(10) . ?
Pt3 C3 2.078(18) . ?
Pt3 C1 2.105(17) . ?
Pt3 P3 2.255(5) . ?
O1 C1 1.18(2) . ?
O2 C2 1.16(2) . ?
O3 C3 1.18(2) . ?
O4 C4 1.17(2) . ?
O5 C5 1.14(2) . ?
O6 C107 1.24(2) . ?
O6 C104 1.43(3) . ?
O7 C96 1.361(19) . ?
O7 C99 1.428(19) . ?
O8 C100 1.43(4) . ?
O8 C103 1.52(4) . ?
P1 C6 1.837(6) . ?
P1 C12 1.839(6) . ?
P1 C18 1.843(6) . ?
P2 C30 1.833(6) . ?
P2 C36 1.834(5) . ?
P2 C24 1.850(6) . ?
P3 C42 1.858(5) . ?
P3 C54 1.861(5) . ?
P3 C48 1.861(5) . ?
P4 C66 1.812(6) . ?
P4 C72 1.820(6) . ?
P4 C60 1.828(6) . ?
P5 C78 1.823(6) . ?
P5 C90 1.834(6) . ?
P5 C84 1.842(5) . ?
C6 C7 1.3900 . ?
C6 C11 1.3900 . ?
C7 C8 1.3900 . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C12 C13 1.3900 . ?
C12 C17 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C18 C19 1.3900 . ?
C18 C23 1.3900 . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C24 C25 1.3900 . ?
C24 C29 1.3900 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C30 C31 1.3900 . ?
C30 C35 1.3900 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C36 C37 1.3900 . ?
C36 C41 1.3900 . ?
C37 C38 1.3900 . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C40 C41 1.3900 . ?
C42 C43 1.3900 . ?
C42 C47 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C46 C47 1.3900 . ?
C48 C49 1.3900 . ?
C48 C53 1.3900 . ?
C49 C50 1.3900 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C54 C55 1.3900 . ?
C54 C59 1.3900 . ?
C55 C56 1.3900 . ?
C56 C57 1.3900 . ?
C57 C58 1.3900 . ?
C58 C59 1.3900 . ?
C60 C61 1.3900 . ?
C60 C65 1.3900 . ?
C61 C62 1.3900 . ?
C62 C63 1.3900 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
C66 C67 1.3900 . ?
C66 C71 1.3900 . ?
C67 C68 1.3900 . ?
C68 C69 1.3900 . ?
C69 C70 1.3900 . ?
C70 C71 1.3900 . ?
C72 C73 1.3900 . ?
C72 C77 1.3900 . ?
C73 C74 1.3900 . ?
C74 C75 1.3900 . ?
C75 C76 1.3900 . ?
C76 C77 1.3900 . ?
C78 C79 1.3900 . ?
C78 C83 1.3900 . ?
C79 C80 1.3900 . ?
C80 C81 1.3900 . ?
C81 C82 1.3900 . ?
C82 C83 1.3900 . ?
C84 C89 1.3900 . ?
C84 C85 1.3900 . ?
C85 C86 1.3900 . ?
C86 C87 1.3900 . ?
C87 C88 1.3900 . ?
C88 C89 1.3900 . ?
C90 C91 1.3900 . ?
C90 C95 1.3900 . ?
C91 C92 1.3900 . ?
C92 C93 1.3900 . ?
C93 C94 1.3900 . ?
C94 C95 1.3900 . ?
C96 C97 1.5259 . ?
C97 C98 1.5121 . ?
C98 C99 1.4556 . ?
C100 C101 1.2493 . ?
C101 C102 1.5208 . ?
C102 C103 1.3948 . ?
C104 C106 1.4883 . ?
C104 C105 1.5223 . ?
C107 C109 1.3869 . ?
C107 C108 1.4867 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139152384
