#------------------------------------------------------------------------------
#$Date: 2025-08-21 12:25:49 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301846 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/67/7006793.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_7006793
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 1B)
x= 0.26
;
_chemical_formula_sum            'C109 H103 Au2 Ni0.26 O8 P5 Pt3.74'
_chemical_formula_weight         2834.60
_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                96.884(2)
_cell_angle_beta                 100.592(2)
_cell_angle_gamma                105.883(2)
_cell_formula_units_Z            2
_cell_length_a                   13.1173(14)
_cell_length_b                   13.4589(14)
_cell_length_c                   29.467(3)
_cell_measurement_temperature    173(2)
_cell_volume                     4838.0(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.862
_diffrn_measured_fraction_theta_max 0.862
_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  0.0552
_diffrn_reflns_av_sigmaI/netI    0.1236
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            28301
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    8.597
_exptl_absorpt_correction_T_max  0.5844
_exptl_absorpt_correction_T_min  0.1478
_exptl_crystal_colour            red/orange
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2706
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.07
_refine_diff_density_max         4.556
_refine_diff_density_min         -9.366
_refine_diff_density_rms         0.561
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         20831
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1385
_refine_ls_R_factor_gt           0.0945
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0917P)²+331.2983P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2300
_refine_ls_wR_factor_ref         0.2533
_reflns_number_gt                13609
_reflns_number_total             20831
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b514105m.txt
_cod_data_source_block           dahl270
_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_cell_volume        4838.1(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7006793
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 1.06673(6) 1.03934(6) 0.25255(3) 0.01597(19) Uani 1 1 d . . .
Au2 Au 0.85099(7) 1.01873(6) 0.18715(3) 0.01507(18) Uani 1 1 d . A .
Ni4 Ni 0.87072(8) 1.00766(7) 0.28031(3) 0.0132(2) Uani 0.26 1 d P A 2
O1 O 1.0217(11) 0.6906(11) 0.2451(5) 0.016(3) Uiso 1 1 d . A .
O2 O 0.9684(12) 1.0379(13) 0.3832(6) 0.027(4) Uani 1 1 d . A .
O3 O 0.7395(12) 0.6458(12) 0.1678(5) 0.020(3) Uani 1 1 d . . .
O4 O 0.6537(14) 0.9761(15) 0.3048(7) 0.039(5) Uani 1 1 d . . .
O5 O 0.883(2) 1.2341(17) 0.2980(9) 0.067(8) Uani 1 1 d . A .
O6 O 0.359(3) 0.616(3) 0.4849(12) 0.102(11) Uiso 1 1 d . . .
O7 O 0.5838(17) 0.3198(19) 0.0162(9) 0.061(7) Uani 1 1 d . . .
O8 O 0.694(5) 0.230(5) 0.384(2) 0.21(2) Uiso 1 1 d . . .
P1 P 1.0147(5) 0.8008(5) 0.3720(2) 0.0197(12) Uani 1 1 d . . .
P2 P 0.5663(4) 0.6972(4) 0.2408(2) 0.0144(11) Uani 1 1 d . A .
P3 P 0.9639(4) 0.8343(4) 0.1436(2) 0.0139(11) Uani 1 1 d . . .
P4 P 1.2228(4) 1.1791(4) 0.2766(2) 0.0157(11) Uani 1 1 d . A .
P5 P 0.7687(4) 1.1094(4) 0.13871(19) 0.0139(10) Uiso 1 1 d . . .
Pt1 Pt 0.96561(6) 0.86158(6) 0.30601(3) 0.01390(18) Uani 1 1 d . A .
Pt2 Pt 0.72144(6) 0.82014(6) 0.24004(3) 0.01284(18) Uani 1 1 d . . .
Pt3 Pt 0.91365(6) 0.85282(6) 0.21261(3) 0.01132(17) Uani 1 1 d . A .
Pt4 Pt 0.87072(8) 1.00766(7) 0.28031(3) 0.0132(2) Uani 0.74 1 d P A 1
C1 C 0.9877(15) 0.7637(15) 0.2542(7) 0.010(4) Uiso 1 1 d . . .
C2 C 0.9437(16) 0.9897(17) 0.3450(8) 0.015(4) Uani 1 1 d . . .
C3 C 0.7698(15) 0.7265(15) 0.1928(7) 0.011(4) Uiso 1 1 d . A .
C4 C 0.7088(17) 0.9449(16) 0.2854(8) 0.019(5) Uani 1 1 d . A .
C5 C 0.880(2) 1.150(3) 0.2906(10) 0.037(7) Uani 1 1 d . . .
C6 C 1.0047(3) 0.6606(3) 0.37086(12) 0.022(5) Uani 1 1 d G A .
C7 C 1.0634(3) 0.6159(3) 0.34421(13) 0.038(7) Uani 1 1 d G . .
H7 H 1.1058 0.6561 0.3270 0.045 Uiso 1 1 calc R A .
C8 C 1.0586(3) 0.5112(3) 0.34332(15) 0.047(8) Uani 1 1 d G A .
H8 H 1.0978 0.4813 0.3255 0.057 Uiso 1 1 calc R . .
C9 C 0.9952(4) 0.4512(3) 0.36909(15) 0.044(8) Uani 1 1 d G . .
H9 H 0.9920 0.3812 0.3685 0.052 Uiso 1 1 calc R A .
C10 C 0.9366(4) 0.4959(3) 0.39575(14) 0.044(7) Uani 1 1 d G A .
H10 H 0.8941 0.4558 0.4130 0.052 Uiso 1 1 calc R . .
C11 C 0.9413(3) 0.6006(3) 0.39664(12) 0.041(7) Uani 1 1 d G . .
H11 H 0.9021 0.6305 0.4145 0.049 Uiso 1 1 calc R A .
C12 C 1.1562(3) 0.8683(3) 0.40287(10) 0.025(5) Uani 1 1 d G A .
C13 C 1.2100(3) 0.9619(3) 0.39054(10) 0.016(4) Uiso 1 1 d G . .
H13 H 1.1742 0.9886 0.3670 0.019 Uiso 1 1 calc R A .
C14 C 1.3172(3) 1.0154(3) 0.41342(11) 0.042(7) Uani 1 1 d G A .
H14 H 1.3532 1.0779 0.4052 0.050 Uiso 1 1 calc R . .
C15 C 1.3707(3) 0.9753(4) 0.44863(12) 0.056(10) Uani 1 1 d G . .
H15 H 1.4424 1.0111 0.4639 0.067 Uiso 1 1 calc R A .
C16 C 1.3169(3) 0.8818(4) 0.46097(12) 0.063(11) Uani 1 1 d G A .
H16 H 1.3527 0.8550 0.4845 0.075 Uiso 1 1 calc R . .
C17 C 1.2097(3) 0.8283(3) 0.43809(11) 0.071(13) Uani 1 1 d G . .
H17 H 1.1737 0.7657 0.4463 0.085 Uiso 1 1 calc R A .
C18 C 0.9305(3) 0.8234(3) 0.41427(10) 0.020(5) Uiso 1 1 d G A .
C19 C 0.9730(3) 0.8608(3) 0.46202(9) 0.032(6) Uani 1 1 d G . .
H19 H 1.0474 0.8768 0.4743 0.038 Uiso 1 1 calc R A .
C20 C 0.9044(4) 0.8742(4) 0.49145(10) 0.052(9) Uani 1 1 d G A .
H20 H 0.9329 0.8991 0.5234 0.063 Uiso 1 1 calc R . .
C21 C 0.7933(4) 0.8502(3) 0.47313(10) 0.055(10) Uani 1 1 d G . .
H21 H 0.7474 0.8592 0.4928 0.067 Uiso 1 1 calc R A .
C22 C 0.7508(3) 0.8129(3) 0.42538(10) 0.042(7) Uani 1 1 d G A .
H22 H 0.6764 0.7969 0.4131 0.050 Uiso 1 1 calc R . .
C23 C 0.8194(3) 0.7995(3) 0.39595(10) 0.036(7) Uani 1 1 d G . .
H23 H 0.7909 0.7745 0.3640 0.043 Uiso 1 1 calc R A .
C24 C 0.5955(3) 0.6072(2) 0.28037(12) 0.016(4) Uiso 1 1 d G . .
C25 C 0.6874(3) 0.5761(2) 0.27804(12) 0.043(8) Uani 1 1 d G A .
H25 H 0.7324 0.6038 0.2587 0.051 Uiso 1 1 calc R . .
C26 C 0.7119(3) 0.5034(2) 0.30453(13) 0.023(5) Uiso 1 1 d G . .
H26 H 0.7734 0.4826 0.3030 0.028 Uiso 1 1 calc R A .
C27 C 0.6447(3) 0.4619(3) 0.33336(14) 0.043(8) Uani 1 1 d G A .
H27 H 0.6611 0.4133 0.3511 0.051 Uiso 1 1 calc R . .
C28 C 0.5528(3) 0.4930(3) 0.33570(14) 0.042(8) Uani 1 1 d G . .
H28 H 0.5078 0.4653 0.3550 0.050 Uiso 1 1 calc R A .
C29 C 0.5282(3) 0.5657(3) 0.30921(13) 0.037(6) Uiso 1 1 d G A .
H29 H 0.4668 0.5865 0.3108 0.045 Uiso 1 1 calc R . .
C30 C 0.5001(2) 0.6099(2) 0.18483(12) 0.014(4) Uiso 1 1 d G . .
C31 C 0.5052(2) 0.6533(2) 0.14452(11) 0.021(5) Uani 1 1 d G A .
H31 H 0.5465 0.7227 0.1467 0.026 Uiso 1 1 calc R . .
C32 C 0.4487(2) 0.5931(3) 0.10087(12) 0.022(5) Uani 1 1 d G . .
H32 H 0.4521 0.6222 0.0739 0.026 Uiso 1 1 calc R A .
C33 C 0.3870(3) 0.4894(3) 0.09754(13) 0.036(7) Uani 1 1 d G A .
H33 H 0.3491 0.4491 0.0683 0.044 Uiso 1 1 calc R . .
C34 C 0.3819(3) 0.4459(3) 0.13786(14) 0.028(5) Uiso 1 1 d G . .
H34 H 0.3406 0.3766 0.1356 0.034 Uiso 1 1 calc R A .
C35 C 0.4384(2) 0.5062(2) 0.18150(13) 0.027(5) Uani 1 1 d G A .
H35 H 0.4350 0.4771 0.2085 0.032 Uiso 1 1 calc R . .
C36 C 0.4573(2) 0.7403(3) 0.26017(13) 0.001(3) Uiso 1 1 d G . .
C37 C 0.3604(2) 0.7287(3) 0.22849(14) 0.021(5) Uani 1 1 d G A .
H37 H 0.3504 0.6994 0.1972 0.026 Uiso 1 1 calc R . .
C38 C 0.2783(2) 0.7610(3) 0.24363(15) 0.017(4) Uani 1 1 d G . .
H38 H 0.2135 0.7533 0.2224 0.020 Uiso 1 1 calc R A .
C39 C 0.2932(2) 0.8049(3) 0.29044(16) 0.020(5) Uiso 1 1 d G A .
H39 H 0.2383 0.8265 0.3006 0.024 Uiso 1 1 calc R . .
C40 C 0.3901(3) 0.8164(3) 0.32212(14) 0.032(6) Uani 1 1 d G . .
H40 H 0.4000 0.8458 0.3534 0.038 Uiso 1 1 calc R A .
C41 C 0.4721(2) 0.7841(3) 0.30698(13) 0.034(6) Uani 1 1 d G A .
H41 H 0.5370 0.7919 0.3282 0.040 Uiso 1 1 calc R . .
C42 C 1.0627(2) 0.9508(2) 0.13105(10) 0.015(4) Uiso 1 1 d G A .
C43 C 1.1691(2) 0.9812(3) 0.15740(11) 0.017(4) Uiso 1 1 d G . .
H43 H 1.1880 0.9460 0.1814 0.021 Uiso 1 1 calc R A .
C44 C 1.2473(2) 1.0643(3) 0.14794(12) 0.030(6) Uani 1 1 d G A .
H44 H 1.3185 1.0847 0.1656 0.036 Uiso 1 1 calc R . .
C45 C 1.2191(3) 1.1169(3) 0.11212(12) 0.036(7) Uani 1 1 d G . .
H45 H 1.2714 1.1725 0.1058 0.044 Uiso 1 1 calc R A .
C46 C 1.1127(3) 1.0865(3) 0.08577(11) 0.031(6) Uani 1 1 d G A .
H46 H 1.0938 1.1217 0.0618 0.037 Uiso 1 1 calc R . .
C47 C 1.0345(2) 1.0034(3) 0.09523(10) 0.019(5) Uani 1 1 d G . .
H47 H 0.9633 0.9830 0.0776 0.022 Uiso 1 1 calc R A .
C48 C 1.0282(3) 0.7302(2) 0.13110(11) 0.017(4) Uani 1 1 d G A .
C49 C 1.1208(3) 0.7437(3) 0.11302(12) 0.020(5) Uani 1 1 d G . .
H49 H 1.1583 0.8099 0.1086 0.024 Uiso 1 1 calc R A .
C50 C 1.1572(3) 0.6582(3) 0.10153(13) 0.031(6) Uani 1 1 d G A .
H50 H 1.2191 0.6673 0.0894 0.037 Uiso 1 1 calc R . .
C51 C 1.1010(3) 0.5593(3) 0.10812(14) 0.029(6) Uiso 1 1 d G . .
H51 H 1.1253 0.5021 0.1004 0.035 Uiso 1 1 calc R A .
C52 C 1.0084(3) 0.5458(2) 0.12620(13) 0.026(5) Uani 1 1 d G A .
H52 H 0.9708 0.4796 0.1306 0.031 Uiso 1 1 calc R . .
C53 C 0.9720(3) 0.6312(2) 0.13769(11) 0.018(4) Uani 1 1 d G . .
H53 H 0.9100 0.6222 0.1498 0.021 Uiso 1 1 calc R A .
C54 C 0.8510(2) 0.7962(2) 0.09030(9) 0.017(4) Uiso 1 1 d G A .
C55 C 0.7497(2) 0.8066(2) 0.09317(9) 0.017(4) Uani 1 1 d G . .
H55 H 0.7374 0.8303 0.1220 0.020 Uiso 1 1 calc R A .
C56 C 0.6668(3) 0.7816(3) 0.05291(9) 0.033(6) Uani 1 1 d G A .
H56 H 0.5991 0.7885 0.0548 0.039 Uiso 1 1 calc R . .
C57 C 0.6853(3) 0.7462(3) 0.00977(9) 0.027(5) Uani 1 1 d G . .
H57 H 0.6298 0.7295 -0.0172 0.033 Uiso 1 1 calc R A .
C58 C 0.7865(3) 0.7358(3) 0.00690(9) 0.031(6) Uani 1 1 d G A .
H58 H 0.7989 0.7121 -0.0220 0.037 Uiso 1 1 calc R . .
C59 C 0.8694(3) 0.7608(3) 0.04716(9) 0.023(5) Uani 1 1 d G . .
H59 H 0.9372 0.7538 0.0452 0.028 Uiso 1 1 calc R A .
C60 C 1.2588(2) 1.2240(3) 0.33981(11) 0.021(5) Uiso 1 1 d G . .
C61 C 1.1742(3) 1.2219(2) 0.36236(11) 0.024(5) Uani 1 1 d G A .
H61 H 1.1024 1.1970 0.3452 0.028 Uiso 1 1 calc R . .
C62 C 1.1968(3) 1.2570(3) 0.41051(11) 0.034(6) Uani 1 1 d G . .
H62 H 1.1402 1.2556 0.4256 0.041 Uiso 1 1 calc R A .
C63 C 1.3040(3) 1.2943(3) 0.43610(12) 0.032(6) Uani 1 1 d G A .
H63 H 1.3192 1.3178 0.4683 0.038 Uiso 1 1 calc R . .
C64 C 1.3886(3) 1.2964(3) 0.41355(13) 0.031(6) Uani 1 1 d G . .
H64 H 1.4604 1.3213 0.4307 0.037 Uiso 1 1 calc R A .
C65 C 1.3660(3) 1.2613(3) 0.36541(12) 0.026(5) Uiso 1 1 d G A .
H65 H 1.4226 1.2627 0.3503 0.031 Uiso 1 1 calc R . .
C66 C 1.2070(2) 1.2928(2) 0.25230(12) 0.022(5) Uani 1 1 d G . .
C67 C 1.2445(3) 1.3931(2) 0.27930(14) 0.019(4) Uiso 1 1 d G A .
H67 H 1.2772 1.4030 0.3110 0.023 Uiso 1 1 calc R . .
C68 C 1.2332(3) 1.4786(2) 0.25896(15) 0.019(4) Uiso 1 1 d G . .
H68 H 1.2584 1.5457 0.2770 0.022 Uiso 1 1 calc R A .
C69 C 1.1844(3) 1.4638(2) 0.21161(15) 0.029(6) Uani 1 1 d G A .
H69 H 1.1768 1.5210 0.1980 0.035 Uiso 1 1 calc R . .
C70 C 1.1468(3) 1.3635(2) 0.18460(13) 0.014(4) Uani 1 1 d G . .
H70 H 1.1141 1.3537 0.1529 0.017 Uiso 1 1 calc R A .
C71 C 1.1581(2) 1.2780(2) 0.20495(12) 0.022(5) Uiso 1 1 d G A .
H71 H 1.1330 1.2109 0.1869 0.026 Uiso 1 1 calc R . .
C72 C 1.3504(2) 1.1656(3) 0.26395(13) 0.026(5) Uani 1 1 d G . .
C73 C 1.4283(2) 1.2450(3) 0.25209(14) 0.016(4) Uiso 1 1 d G A .
H73 H 1.4179 1.3103 0.2508 0.019 Uiso 1 1 calc R . .
C74 C 1.5219(2) 1.2267(3) 0.24215(15) 0.021(5) Uiso 1 1 d G . .
H74 H 1.5741 1.2798 0.2342 0.025 Uiso 1 1 calc R A .
C75 C 1.5375(2) 1.1290(3) 0.24408(16) 0.031(6) Uani 1 1 d G A .
H75 H 1.6000 1.1168 0.2374 0.038 Uiso 1 1 calc R . .
C76 C 1.4595(2) 1.0497(3) 0.25595(14) 0.028(6) Uani 1 1 d G . .
H76 H 1.4699 0.9844 0.2572 0.034 Uiso 1 1 calc R A .
C77 C 1.3659(2) 1.0680(3) 0.26588(13) 0.027(5) Uiso 1 1 d G A .
H77 H 1.3137 1.0149 0.2738 0.032 Uiso 1 1 calc R . .
C78 C 0.7821(3) 1.2410(2) 0.16690(13) 0.020(5) Uiso 1 1 d G A .
C79 C 0.7029(3) 1.2901(3) 0.15512(14) 0.032(6) Uani 1 1 d G . .
H79 H 0.6375 1.2531 0.1341 0.039 Uiso 1 1 calc R A .
C80 C 0.7215(3) 1.3944(3) 0.17477(16) 0.025(5) Uani 1 1 d G A .
H80 H 0.6685 1.4272 0.1669 0.030 Uiso 1 1 calc R . .
C81 C 0.8193(3) 1.4497(2) 0.20621(16) 0.032(6) Uani 1 1 d G . .
H81 H 0.8317 1.5195 0.2194 0.038 Uiso 1 1 calc R A .
C82 C 0.8984(3) 1.4007(2) 0.21800(14) 0.021(5) Uani 1 1 d G A .
H82 H 0.9638 1.4376 0.2390 0.026 Uiso 1 1 calc R . .
C83 C 0.8798(3) 1.2963(2) 0.19834(13) 0.018(4) Uiso 1 1 d G . .
H83 H 0.9328 1.2635 0.2062 0.021 Uiso 1 1 calc R A .
C84 C 0.8164(3) 1.1302(3) 0.08469(11) 0.021(5) Uani 1 1 d G A .
C85 C 0.8885(3) 1.2253(3) 0.08181(12) 0.024(5) Uani 1 1 d G . .
H85 H 0.9109 1.2810 0.1070 0.029 Uiso 1 1 calc R A .
C86 C 0.9272(3) 1.2371(3) 0.04129(12) 0.037(7) Uani 1 1 d G A .
H86 H 0.9755 1.3007 0.0394 0.044 Uiso 1 1 calc R . .
C87 C 0.8937(3) 1.1538(3) 0.00366(11) 0.032(6) Uani 1 1 d G . .
H87 H 0.9196 1.1617 -0.0235 0.038 Uiso 1 1 calc R A .
C88 C 0.8216(3) 1.0588(3) 0.00654(10) 0.030(6) Uani 1 1 d G A .
H88 H 0.7992 1.0031 -0.0186 0.036 Uiso 1 1 calc R . .
C89 C 0.7829(3) 1.0470(3) 0.04706(10) 0.024(5) Uani 1 1 d G . .
H89 H 0.7346 0.9834 0.0490 0.028 Uiso 1 1 calc R A .
C90 C 0.6222(2) 1.0425(3) 0.11649(11) 0.017(4) Uiso 1 1 d G A .
C91 C 0.5614(3) 1.0614(3) 0.07641(12) 0.023(5) Uani 1 1 d G . .
H91 H 0.5948 1.1096 0.0595 0.028 Uiso 1 1 calc R A .
C92 C 0.4508(3) 1.0083(3) 0.06167(13) 0.035(7) Uani 1 1 d G A .
H92 H 0.4101 1.0210 0.0349 0.042 Uiso 1 1 calc R . .
C93 C 0.4009(2) 0.9363(3) 0.08701(13) 0.028(6) Uani 1 1 d G . .
H93 H 0.3268 0.9007 0.0772 0.034 Uiso 1 1 calc R A .
C94 C 0.4616(2) 0.9174(3) 0.12710(12) 0.034(6) Uani 1 1 d G A .
H94 H 0.4282 0.8692 0.1441 0.040 Uiso 1 1 calc R . .
C95 C 0.5723(2) 0.9705(3) 0.14184(11) 0.019(5) Uani 1 1 d G . .
H95 H 0.6129 0.9578 0.1687 0.023 Uiso 1 1 calc R A .
C96 C 0.6847(4) 0.3154(3) 0.00828(14) 0.056(9) Uani 1 1 d G . .
H96A H 0.6772 0.2851 -0.0242 0.068 Uiso 1 1 calc R . .
H96B H 0.7136 0.2728 0.0283 0.068 Uiso 1 1 calc R . .
C97 C 0.7593(4) 0.4271(3) 0.01955(13) 0.062(10) Uani 1 1 d G . .
H97A H 0.8346 0.4299 0.0304 0.074 Uiso 1 1 calc R . .
H97B H 0.7528 0.4617 -0.0074 0.074 Uiso 1 1 calc R . .
C98 C 0.7173(3) 0.4750(2) 0.05783(12) 0.080(14) Uani 1 1 d G . .
H98A H 0.7315 0.5499 0.0587 0.096 Uiso 1 1 calc R . .
H98B H 0.7504 0.4633 0.0882 0.096 Uiso 1 1 calc R . .
C99 C 0.5952(3) 0.4180(3) 0.04459(13) 0.059(10) Uani 1 1 d G . .
H99A H 0.5672 0.4067 0.0724 0.071 Uiso 1 1 calc R . .
H99B H 0.5562 0.4582 0.0271 0.071 Uiso 1 1 calc R . .
C100 C 0.6103(5) 0.1587(3) 0.4005(2) 0.095(15) Uiso 1 1 d G . .
H10A H 0.5949 0.1982 0.4267 0.114 Uiso 1 1 calc R . .
H10B H 0.5449 0.1366 0.3755 0.114 Uiso 1 1 calc R . .
C101 C 0.6280(5) 0.0726(3) 0.4138(2) 0.14(2) Uiso 1 1 d G . .
H10C H 0.5897 0.0109 0.3898 0.166 Uiso 1 1 calc R . .
H10D H 0.6058 0.0616 0.4429 0.166 Uiso 1 1 calc R . .
C102 C 0.7483(5) 0.0967(3) 0.4202(2) 0.14(2) Uiso 1 1 d G . .
H10E H 0.7833 0.1061 0.4531 0.165 Uiso 1 1 calc R . .
H10F H 0.7664 0.0409 0.4026 0.165 Uiso 1 1 calc R . .
C103 C 0.7800(5) 0.1899(3) 0.40300(19) 0.16(3) Uiso 1 1 d G . .
H10G H 0.8183 0.1785 0.3786 0.192 Uiso 1 1 calc R . .
H10H H 0.8310 0.2431 0.4282 0.192 Uiso 1 1 calc R . .
C104 C 0.2726(4) 0.5318(5) 0.49138(18) 0.052(9) Uani 1 1 d G . .
C105 C 0.3152(5) 0.4971(5) 0.53617(18) 0.084(14) Uani 1 1 d G . .
H10I H 0.3673 0.4614 0.5310 0.127 Uiso 1 1 calc R . .
H10J H 0.2559 0.4505 0.5453 0.127 Uiso 1 1 calc R . .
H10K H 0.3495 0.5575 0.5606 0.127 Uiso 1 1 calc R . .
C106 C 0.1701(4) 0.5669(5) 0.4932(2) 0.061(10) Uani 1 1 d G . .
H10L H 0.1876 0.6253 0.5184 0.092 Uiso 1 1 calc R . .
H10M H 0.1135 0.5097 0.4982 0.092 Uiso 1 1 calc R . .
H10N H 0.1457 0.5874 0.4640 0.092 Uiso 1 1 calc R . .
C107 C 0.3901(4) 0.6223(4) 0.44872(16) 0.13(2) Uiso 1 1 d G . .
C108 C 0.4880(4) 0.7131(4) 0.45439(14) 0.103(18) Uani 1 1 d G . .
H10O H 0.4671 0.7702 0.4430 0.155 Uiso 1 1 calc R . .
H10P H 0.5365 0.6935 0.4368 0.155 Uiso 1 1 calc R . .
H10Q H 0.5241 0.7345 0.4870 0.155 Uiso 1 1 calc R . .
C109 C 0.3458(3) 0.5668(4) 0.40035(16) 0.093(17) Uani 1 1 d G . .
H10R H 0.2762 0.5168 0.3981 0.140 Uiso 1 1 calc R . .
H10S H 0.3946 0.5309 0.3910 0.140 Uiso 1 1 calc R . .
H10T H 0.3374 0.6163 0.3801 0.140 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 165.67(14) . . ?
P4 Au1 Ni4 129.34(14) . . ?
Pt3 Au1 Ni4 64.90(3) . . ?
P4 Au1 Au2 130.37(14) . . ?
Pt3 Au1 Au2 56.08(3) . . ?
Ni4 Au1 Au2 55.88(3) . . ?
P4 Au1 Pt1 130.02(15) . . ?
Pt3 Au1 Pt1 54.04(3) . . ?
Ni4 Au1 Pt1 53.98(3) . . ?
Au2 Au1 Pt1 94.33(3) . . ?
P5 Au2 Pt3 156.94(14) . . ?
P5 Au2 Ni4 133.56(14) . . ?
Pt3 Au2 Ni4 65.44(3) . . ?
P5 Au2 Au1 141.28(14) . . ?
Pt3 Au2 Au1 55.96(3) . . ?
Ni4 Au2 Au1 57.23(3) . . ?
C5 Ni4 C2 102.0(10) . . ?
C5 Ni4 C4 98.3(10) . . ?
C2 Ni4 C4 97.3(9) . . ?
C5 Ni4 Pt2 138.8(9) . . ?
C2 Ni4 Pt2 106.3(6) . . ?
C4 Ni4 Pt2 49.3(6) . . ?
C5 Ni4 Pt1 145.4(9) . . ?
C2 Ni4 Pt1 49.3(6) . . ?
C4 Ni4 Pt1 103.8(6) . . ?
Pt2 Ni4 Pt1 74.78(3) . . ?
C5 Ni4 Au2 87.2(8) . . ?
C2 Ni4 Au2 156.2(5) . . ?
C4 Ni4 Au2 103.1(6) . . ?
Pt2 Ni4 Au2 78.83(4) . . ?
Pt1 Ni4 Au2 112.87(4) . . ?
C5 Ni4 Au1 95.0(8) . . ?
C2 Ni4 Au1 90.2(5) . . ?
C4 Ni4 Au1 163.0(6) . . ?
Pt2 Ni4 Au1 113.96(4) . . ?
Pt1 Ni4 Au1 69.96(3) . . ?
Au2 Ni4 Au1 66.90(3) . . ?
C5 Ni4 Pt3 139.8(8) . . ?
C2 Ni4 Pt3 105.4(6) . . ?
C4 Ni4 Pt3 106.6(6) . . ?
Pt2 Ni4 Pt3 57.42(3) . . ?
Pt1 Ni4 Pt3 56.60(3) . . ?
Au2 Ni4 Pt3 57.05(3) . . ?
Au1 Ni4 Pt3 56.55(3) . . ?
C107 O6 C104 125(3) . . ?
C96 O7 C99 110.6(15) . . ?
C103 O8 C100 96(4) . . ?
C12 P1 C6 102.9(3) . . ?
C12 P1 C18 105.8(3) . . ?
C6 P1 C18 102.2(3) . . ?
C12 P1 Pt1 112.5(3) . . ?
C6 P1 Pt1 121.6(3) . . ?
C18 P1 Pt1 110.4(3) . . ?
C30 P2 C36 104.7(3) . . ?
C30 P2 C24 103.3(3) . . ?
C36 P2 C24 104.6(3) . . ?
C30 P2 Pt2 114.4(3) . . ?
C36 P2 Pt2 118.4(3) . . ?
C24 P2 Pt2 110.0(3) . . ?
C48 P3 C54 99.1(3) . . ?
C48 P3 C42 101.4(3) . . ?
C54 P3 C42 103.1(3) . . ?
C48 P3 Pt3 118.0(3) . . ?
C54 P3 Pt3 115.4(3) . . ?
C42 P3 Pt3 117.1(3) . . ?
C66 P4 C60 104.6(3) . . ?
C66 P4 C72 104.1(3) . . ?
C60 P4 C72 102.9(3) . . ?
C66 P4 Au1 111.5(3) . . ?
C60 P4 Au1 112.7(3) . . ?
C72 P4 Au1 119.7(3) . . ?
C78 P5 C84 103.3(3) . . ?
C78 P5 C90 106.7(3) . . ?
C84 P5 C90 102.8(3) . . ?
C78 P5 Au2 113.3(3) . . ?
C84 P5 Au2 117.4(3) . . ?
C90 P5 Au2 112.2(3) . . ?
C1 Pt1 C2 163.6(8) . . ?
C1 Pt1 P1 105.0(6) . . ?
C2 Pt1 P1 90.6(6) . . ?
C1 Pt1 Pt3 50.8(6) . . ?
C2 Pt1 Pt3 114.1(6) . . ?
P1 Pt1 Pt3 155.12(16) . . ?
C1 Pt1 Ni4 117.0(6) . . ?
C2 Pt1 Ni4 48.4(6) . . ?
P1 Pt1 Ni4 137.59(15) . . ?
Pt3 Pt1 Ni4 66.21(3) . . ?
C1 Pt1 Au1 84.8(5) . . ?
C2 Pt1 Au1 80.0(6) . . ?
P1 Pt1 Au1 138.28(16) . . ?
Pt3 Pt1 Au1 54.81(3) . . ?
Ni4 Pt1 Au1 56.05(3) . . ?
C3 Pt2 C4 164.7(8) . . ?
C3 Pt2 P2 95.5(5) . . ?
C4 Pt2 P2 99.7(6) . . ?
C3 Pt2 Ni4 115.3(5) . . ?
C4 Pt2 Ni4 49.9(6) . . ?
P2 Pt2 Ni4 148.18(14) . . ?
C3 Pt2 Pt3 49.6(5) . . ?
C4 Pt2 Pt3 115.6(6) . . ?
P2 Pt2 Pt3 144.03(14) . . ?
Ni4 Pt2 Pt3 65.74(3) . . ?
C3 Pt3 C1 89.8(8) . . ?
C3 Pt3 P3 96.3(5) . . ?
C1 Pt3 P3 106.0(5) . . ?
C3 Pt3 Pt1 101.4(5) . . ?
C1 Pt3 Pt1 47.6(5) . . ?
P3 Pt3 Pt1 147.46(14) . . ?
C3 Pt3 Au1 164.0(5) . . ?
C1 Pt3 Au1 94.9(5) . . ?
P3 Pt3 Au1 97.08(14) . . ?
Pt1 Pt3 Au1 71.15(3) . . ?
C3 Pt3 Au2 104.0(5) . . ?
C1 Pt3 Au2 159.7(5) . . ?
P3 Pt3 Au2 87.44(14) . . ?
Pt1 Pt3 Au2 113.91(4) . . ?
Au1 Pt3 Au2 67.96(3) . . ?
C3 Pt3 Pt2 48.6(5) . . ?
C1 Pt3 Pt2 100.4(5) . . ?
P3 Pt3 Pt2 135.82(14) . . ?
Pt1 Pt3 Pt2 74.78(3) . . ?
Au1 Pt3 Pt2 115.39(4) . . ?
Au2 Pt3 Pt2 78.78(3) . . ?
C3 Pt3 Ni4 105.5(5) . . ?
C1 Pt3 Ni4 104.8(5) . . ?
P3 Pt3 Ni4 142.01(14) . . ?
Pt1 Pt3 Ni4 57.19(3) . . ?
Au1 Pt3 Ni4 58.55(3) . . ?
Au2 Pt3 Ni4 57.52(3) . . ?
Pt2 Pt3 Ni4 56.85(3) . . ?
O1 C1 Pt1 145.0(16) . . ?
O1 C1 Pt3 133.4(15) . . ?
Pt1 C1 Pt3 81.6(7) . . ?
O2 C2 Ni4 136.2(17) . . ?
O2 C2 Pt1 141.1(17) . . ?
Ni4 C2 Pt1 82.3(8) . . ?
O3 C3 Pt2 141.9(16) . . ?
O3 C3 Pt3 136.3(15) . . ?
Pt2 C3 Pt3 81.8(7) . . ?
O4 C4 Pt2 145.8(18) . . ?
O4 C4 Ni4 133.4(18) . . ?
Pt2 C4 Ni4 80.8(8) . . ?
O5 C5 Ni4 177(3) . . ?
C7 C6 C11 120.0 . . ?
C7 C6 P1 118.9(2) . . ?
C11 C6 P1 121.1(2) . . ?
C8 C7 C6 120.0 . . ?
C7 C8 C9 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 118.5(2) . . ?
C17 C12 P1 121.5(2) . . ?
C14 C13 C12 120.0 . . ?
C13 C14 C15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C17 C16 C15 120.0 . . ?
C16 C17 C12 120.0 . . ?
C19 C18 C23 120.0 . . ?
C19 C18 P1 123.4(2) . . ?
C23 C18 P1 116.6(2) . . ?
C18 C19 C20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C22 C21 C20 120.0 . . ?
C23 C22 C21 120.0 . . ?
C22 C23 C18 120.0 . . ?
C25 C24 C29 120.0 . . ?
C25 C24 P2 116.07(18) . . ?
C29 C24 P2 123.80(18) . . ?
C26 C25 C24 120.0 . . ?
C25 C26 C27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C28 C29 C24 120.0 . . ?
C31 C30 C35 120.0 . . ?
C31 C30 P2 117.2(2) . . ?
C35 C30 P2 122.59(19) . . ?
C32 C31 C30 120.0 . . ?
C31 C32 C33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C34 C35 C30 120.0 . . ?
C37 C36 C41 120.0 . . ?
C37 C36 P2 120.6(2) . . ?
C41 C36 P2 119.4(2) . . ?
C36 C37 C38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C39 C40 C41 120.0 . . ?
C40 C41 C36 120.0 . . ?
C43 C42 C47 120.0 . . ?
C43 C42 P3 117.66(19) . . ?
C47 C42 P3 122.26(19) . . ?
C44 C43 C42 120.0 . . ?
C43 C44 C45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C45 C46 C47 120.0 . . ?
C46 C47 C42 120.0 . . ?
C49 C48 C53 120.0 . . ?
C49 C48 P3 124.76(18) . . ?
C53 C48 P3 115.06(18) . . ?
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 120.33(18) . . ?
C59 C54 P3 119.63(18) . . ?
C56 C55 C54 120.0 . . ?
C55 C56 C57 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 117.4(2) . . ?
C65 C60 P4 122.6(2) . . ?
C62 C61 C60 120.0 . . ?
C61 C62 C63 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 121.8(2) . . ?
C71 C66 P4 118.1(2) . . ?
C66 C67 C68 120.0 . . ?
C69 C68 C67 120.0 . . ?
C70 C69 C68 120.0 . . ?
C69 C70 C71 120.0 . . ?
C70 C71 C66 120.0 . . ?
C73 C72 C77 120.0 . . ?
C73 C72 P4 124.2(2) . . ?
C77 C72 P4 115.8(2) . . ?
C72 C73 C74 120.0 . . ?
C75 C74 C73 120.0 . . ?
C74 C75 C76 120.0 . . ?
C77 C76 C75 120.0 . . ?
C76 C77 C72 120.0 . . ?
C79 C78 C83 120.0 . . ?
C79 C78 P5 122.4(2) . . ?
C83 C78 P5 117.4(2) . . ?
C78 C79 C80 120.0 . . ?
C79 C80 C81 120.0 . . ?
C82 C81 C80 120.0 . . ?
C81 C82 C83 120.0 . . ?
C82 C83 C78 120.0 . . ?
C85 C84 C89 120.0 . . ?
C85 C84 P5 121.3(2) . . ?
C89 C84 P5 118.6(2) . . ?
C86 C85 C84 120.0 . . ?
C85 C86 C87 120.0 . . ?
C88 C87 C86 120.0 . . ?
C87 C88 C89 120.0 . . ?
C88 C89 C84 120.0 . . ?
C91 C90 C95 120.0 . . ?
C91 C90 P5 123.02(19) . . ?
C95 C90 P5 116.98(19) . . ?
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 106.6(10) . . ?
C98 C97 C96 101.8 . . ?
C97 C98 C99 103.7 . . ?
O7 C99 C98 105.2(9) . . ?
C101 C100 O8 119(3) . . ?
C100 C101 C102 102.5 . . ?
C103 C102 C101 104.3 . . ?
C102 C103 O8 116(3) . . ?
O6 C104 C105 106.7(14) . . ?
O6 C104 C106 110.6(15) . . ?
C105 C104 C106 112.5 . . ?
O6 C107 C109 133.8(17) . . ?
O6 C107 C108 112.3(17) . . ?
C109 C107 C108 113.5 . . ?
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 2.296(6) . ?
Au1 Pt3 2.7171(11) . ?
Au1 Ni4 2.7782(12) . ?
Au1 Au2 3.0392(12) . ?
Au1 Pt1 3.1463(12) . ?
Au2 P5 2.294(6) . ?
Au2 Pt3 2.7209(11) . ?
Au2 Ni4 2.7353(13) . ?
Ni4 C5 1.88(3) . ?
Ni4 C2 2.04(2) . ?
Ni4 C4 2.10(2) . ?
Ni4 Pt2 2.7083(13) . ?
Ni4 Pt1 2.7089(12) . ?
Ni4 Pt3 2.9492(12) . ?
O1 C1 1.21(2) . ?
O2 C2 1.17(3) . ?
O3 C3 1.16(2) . ?
O4 C4 1.13(3) . ?
O5 C5 1.11(4) . ?
O6 C107 1.22(3) . ?
O6 C104 1.42(4) . ?
O7 C96 1.40(2) . ?
O7 C99 1.43(2) . ?
O8 C103 1.42(6) . ?
O8 C100 1.44(6) . ?
P1 C12 1.832(7) . ?
P1 C6 1.851(7) . ?
P1 C18 1.861(7) . ?
P1 Pt1 2.253(6) . ?
P2 C30 1.818(6) . ?
P2 C36 1.840(6) . ?
P2 C24 1.844(6) . ?
P2 Pt2 2.250(5) . ?
P3 C48 1.856(6) . ?
P3 C54 1.859(6) . ?
P3 C42 1.864(6) . ?
P3 Pt3 2.258(6) . ?
P4 C66 1.812(6) . ?
P4 C60 1.818(7) . ?
P4 C72 1.831(6) . ?
P5 C78 1.813(6) . ?
P5 C84 1.839(6) . ?
P5 C90 1.839(6) . ?
Pt1 C1 2.010(19) . ?
Pt1 C2 2.07(2) . ?
Pt1 Pt3 2.6909(12) . ?
Pt2 C3 2.066(19) . ?
Pt2 C4 2.08(2) . ?
Pt2 Pt3 2.7259(11) . ?
Pt3 C3 2.096(19) . ?
Pt3 C1 2.11(2) . ?
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 C85 1.3900 . ?
C84 C89 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 1.5112 . ?
C97 C98 1.4963 . ?
C98 C99 1.5274 . ?
C100 C101 1.3328 . ?
C101 C102 1.4917 . ?
C102 C103 1.3947 . ?
C104 C105 1.5140 . ?
C104 C106 1.5489 . ?
C107 C109 1.4593 . ?
C107 C108 1.4782 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139152384
