#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:14:58 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179445 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/42/4334276.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_4334276
loop_
_publ_author_name
'Igor O. Koshevoy'
'Antti J. Karttunen'
'Ilya S. Kritchenkou'
'Dmitrii V. Krupenya'
'Stanislav I. Selivanov'
'Alexei S. Melnikov'
'Sergey P. Tunik'
'Matti Haukka'
'Tapani A. Pakkanen'
_publ_section_title
;
 Sky-Blue Luminescent AuI-AgI Alkynyl-Phosphine Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3663
_journal_page_last               3673
_journal_paper_doi               10.1021/ic302105a
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C120 H138 Ag2 Au6 P6, 2(C3 H6 O), 2(F6 P)'
_chemical_formula_sum            'C126 H150 Ag2 Au6 F12 O2 P8'
_chemical_formula_weight         3569.76
_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                101.8670(10)
_cell_angle_beta                 99.8630(10)
_cell_angle_gamma                97.3180(10)
_cell_formula_units_Z            1
_cell_length_a                   13.5411(3)
_cell_length_b                   14.1769(3)
_cell_length_c                   17.8341(4)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.61
_cell_measurement_theta_min      2.28
_cell_volume                     3253.66(13)
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_molecular_graphics    'Diamond v.3.2g (Brandenburg, 2011)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '62mm x 62mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II DUO CCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_monochromator  'curved graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            50539
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    7.193
_exptl_absorpt_correction_T_max  0.2223
_exptl_absorpt_correction_T_min  0.1686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_description       block
_exptl_crystal_F_000             1718
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
;
_refine_diff_density_max         2.575
_refine_diff_density_min         -1.240
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     719
_refine_ls_number_reflns         12791
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0301P)²+7.5562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0623
_reflns_number_gt                11235
_reflns_number_total             12791
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302105a_si_002_2.cif
_cod_data_source_block           2
_cod_original_cell_volume        3253.66(12)
_cod_database_code               4334276
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
C1 C 0.5894(3) 0.5061(3) 0.7094(2) 0.0207(8) Uani 1 1 d . . .
C2 C 0.5138(3) 0.4690(3) 0.7255(2) 0.0245(9) Uani 1 1 d . A .
C3 C 0.7604(3) 0.6834(3) 0.8954(2) 0.0215(8) Uani 1 1 d . . .
C4 C 0.7615(3) 0.6065(3) 0.9116(3) 0.0292(10) Uani 1 1 d . . .
C5 C 0.4635(3) 0.7364(3) 0.8029(2) 0.0193(8) Uani 1 1 d . . .
C6 C 0.4741(3) 0.7518(3) 0.8731(3) 0.0278(10) Uani 1 1 d . . .
C7 C 0.4182(3) 0.4182(3) 0.7400(3) 0.0285(10) Uani 1 1 d . . .
C8 C 0.3278(5) 0.4406(6) 0.6841(5) 0.035(2) Uani 0.702(13) 1 d P A 1
H8A H 0.2637 0.4078 0.6925 0.052 Uiso 0.702(13) 1 calc PR A 1
H8B H 0.3338 0.4168 0.6298 0.052 Uiso 0.702(13) 1 calc PR A 1
H8C H 0.3286 0.5113 0.6948 0.052 Uiso 0.702(13) 1 calc PR A 1
C9 C 0.4208(7) 0.3103(6) 0.7239(7) 0.042(2) Uani 0.702(13) 1 d P A 1
H9A H 0.3583 0.2757 0.7333 0.064 Uiso 0.702(13) 1 calc PR A 1
H9B H 0.4797 0.2982 0.7587 0.064 Uiso 0.702(13) 1 calc PR A 1
H9C H 0.4260 0.2868 0.6694 0.064 Uiso 0.702(13) 1 calc PR A 1
C10 C 0.4081(6) 0.4574(6) 0.8236(4) 0.033(2) Uani 0.702(13) 1 d P A 1
H10A H 0.3450 0.4236 0.8328 0.050 Uiso 0.702(13) 1 calc PR A 1
H10B H 0.4064 0.5277 0.8324 0.050 Uiso 0.702(13) 1 calc PR A 1
H10C H 0.4663 0.4463 0.8598 0.050 Uiso 0.702(13) 1 calc PR A 1
C10B C 0.4423(15) 0.392(2) 0.8273(11) 0.054(7) Uani 0.298(13) 1 d P A 2
H10D H 0.4961 0.3519 0.8290 0.081 Uiso 0.298(13) 1 calc PR A 2
H10E H 0.3806 0.3561 0.8365 0.081 Uiso 0.298(13) 1 calc PR A 2
H10F H 0.4646 0.4530 0.8678 0.081 Uiso 0.298(13) 1 calc PR A 2
C9B C 0.3795(19) 0.3154(16) 0.6843(14) 0.044(6) Uani 0.298(13) 1 d P A 2
H9B1 H 0.4349 0.2771 0.6854 0.067 Uiso 0.298(13) 1 calc PR A 2
H9B2 H 0.3566 0.3225 0.6309 0.067 Uiso 0.298(13) 1 calc PR A 2
H9B3 H 0.3228 0.2818 0.7016 0.067 Uiso 0.298(13) 1 calc PR A 2
C8B C 0.3405(16) 0.4791(17) 0.7450(18) 0.061(8) Uani 0.298(13) 1 d P A 2
H8B1 H 0.2797 0.4421 0.7549 0.092 Uiso 0.298(13) 1 calc PR A 2
H8B2 H 0.3233 0.4992 0.6956 0.092 Uiso 0.298(13) 1 calc PR A 2
H8B3 H 0.3659 0.5372 0.7879 0.092 Uiso 0.298(13) 1 calc PR A 2
C11 C 0.7699(4) 0.5146(3) 0.9384(3) 0.0335(11) Uani 1 1 d . . .
C12 C 0.7349(6) 0.4261(4) 0.8704(4) 0.0639(19) Uani 1 1 d . . .
H12A H 0.7409 0.3665 0.8893 0.096 Uiso 1 1 calc R . .
H12B H 0.7773 0.4299 0.8314 0.096 Uiso 1 1 calc R . .
H12C H 0.6638 0.4247 0.8465 0.096 Uiso 1 1 calc R . .
C13 C 0.7063(5) 0.5087(5) 1.0003(4) 0.0625(18) Uani 1 1 d . . .
H13A H 0.7118 0.4483 1.0181 0.094 Uiso 1 1 calc R . .
H13B H 0.6350 0.5090 0.9779 0.094 Uiso 1 1 calc R . .
H13C H 0.7311 0.5651 1.0448 0.094 Uiso 1 1 calc R . .
C14 C 0.8816(5) 0.5176(4) 0.9746(4) 0.0528(15) Uani 1 1 d . . .
H14A H 0.8889 0.4577 0.9929 0.079 Uiso 1 1 calc R . .
H14B H 0.9043 0.5744 1.0189 0.079 Uiso 1 1 calc R . .
H14C H 0.9231 0.5225 0.9352 0.079 Uiso 1 1 calc R . .
C15 C 0.4778(4) 0.7807(3) 0.9587(3) 0.0332(11) Uani 1 1 d . . .
C16 C 0.5055(5) 0.6990(4) 0.9978(3) 0.0497(14) Uani 1 1 d . . .
H16A H 0.5074 0.7193 1.0541 0.075 Uiso 1 1 calc R . .
H16B H 0.5724 0.6853 0.9895 0.075 Uiso 1 1 calc R . .
H16C H 0.4544 0.6399 0.9751 0.075 Uiso 1 1 calc R . .
C17 C 0.3749(4) 0.8053(5) 0.9713(3) 0.0565(16) Uani 1 1 d . . .
H17A H 0.3763 0.8246 1.0275 0.085 Uiso 1 1 calc R . .
H17B H 0.3222 0.7479 0.9474 0.085 Uiso 1 1 calc R . .
H17C H 0.3601 0.8594 0.9470 0.085 Uiso 1 1 calc R . .
C18 C 0.5605(5) 0.8715(4) 0.9955(3) 0.0464(14) Uani 1 1 d . . .
H18A H 0.5628 0.8908 1.0519 0.070 Uiso 1 1 calc R . .
H18B H 0.5445 0.9254 0.9714 0.070 Uiso 1 1 calc R . .
H18C H 0.6267 0.8561 0.9866 0.070 Uiso 1 1 calc R . .
C19 C 0.8890(3) 0.7830(3) 0.7024(2) 0.0226(9) Uani 1 1 d . . .
H19A H 0.9096 0.8005 0.7601 0.027 Uiso 1 1 calc R . .
H19B H 0.9463 0.8104 0.6812 0.027 Uiso 1 1 calc R . .
C20 C 0.7977(3) 0.8310(3) 0.6787(2) 0.0245(9) Uani 1 1 d . . .
H20A H 0.7433 0.8115 0.7060 0.029 Uiso 1 1 calc R . .
H20B H 0.7710 0.8072 0.6217 0.029 Uiso 1 1 calc R . .
C21 C 0.8249(4) 0.9430(3) 0.6987(3) 0.0303(10) Uani 1 1 d . . .
H21A H 0.8693 0.9617 0.6637 0.036 Uiso 1 1 calc R . .
H21B H 0.7615 0.9698 0.6868 0.036 Uiso 1 1 calc R . .
C22 C 0.8781(3) 0.9922(3) 0.7833(3) 0.0255(9) Uani 1 1 d . . .
H22A H 0.8968 1.0631 0.7874 0.031 Uiso 1 1 calc R . .
H22B H 0.9419 0.9661 0.7955 0.031 Uiso 1 1 calc R . .
C23 C 0.5360(3) 0.6403(3) 0.5196(3) 0.0230(9) Uani 1 1 d . . .
H23A H 0.5401 0.6447 0.4655 0.028 Uiso 1 1 calc R . .
H23B H 0.6060 0.6456 0.5493 0.028 Uiso 1 1 calc R . .
C24 C 0.4746(3) 0.5421(3) 0.5178(2) 0.0213(9) Uani 1 1 d . . .
H24A H 0.4052 0.5358 0.4865 0.026 Uiso 1 1 calc R . .
H24B H 0.4685 0.5384 0.5717 0.026 Uiso 1 1 calc R . .
C25 C 0.9815(3) 0.6181(3) 0.7206(2) 0.0239(9) Uani 1 1 d . . .
C26 C 1.0772(3) 0.6677(3) 0.7197(3) 0.0288(10) Uani 1 1 d . . .
H26 H 1.0831 0.7150 0.6892 0.035 Uiso 1 1 calc R . .
C27 C 1.1635(4) 0.6476(4) 0.7633(3) 0.0373(12) Uani 1 1 d . . .
H27 H 1.2285 0.6823 0.7638 0.045 Uiso 1 1 calc R . .
C28 C 1.1553(4) 0.5773(4) 0.8063(3) 0.0449(14) Uani 1 1 d . . .
H28 H 1.2147 0.5636 0.8361 0.054 Uiso 1 1 calc R . .
C29 C 1.0603(4) 0.5264(4) 0.8061(3) 0.0432(13) Uani 1 1 d . . .
H29 H 1.0548 0.4774 0.8351 0.052 Uiso 1 1 calc R . .
C30 C 0.9736(4) 0.5478(4) 0.7635(3) 0.0331(10) Uani 1 1 d . . .
H30 H 0.9086 0.5138 0.7638 0.040 Uiso 1 1 calc R . .
C31 C 0.8754(3) 0.6212(3) 0.5669(2) 0.0246(9) Uani 1 1 d . . .
C32 C 0.9041(3) 0.6907(4) 0.5273(3) 0.0316(10) Uani 1 1 d . . .
H32 H 0.9172 0.7582 0.5527 0.038 Uiso 1 1 calc R . .
C33 C 0.9139(4) 0.6616(4) 0.4501(3) 0.0366(11) Uani 1 1 d . . .
H33 H 0.9319 0.7094 0.4222 0.044 Uiso 1 1 calc R . .
C34 C 0.8975(4) 0.5637(4) 0.4135(3) 0.0372(12) Uani 1 1 d . . .
H34 H 0.9067 0.5444 0.3613 0.045 Uiso 1 1 calc R . .
C35 C 0.8680(4) 0.4938(4) 0.4521(3) 0.0436(13) Uani 1 1 d . . .
H35 H 0.8563 0.4265 0.4266 0.052 Uiso 1 1 calc R . .
C36 C 0.8552(4) 0.5225(4) 0.5287(3) 0.0362(11) Uani 1 1 d . . .
H36 H 0.8327 0.4747 0.5552 0.043 Uiso 1 1 calc R . .
C37 C 0.8686(3) 1.0609(3) 0.9472(3) 0.0304(10) Uani 1 1 d . . .
C38 C 0.9281(5) 1.1473(4) 0.9493(4) 0.0636(19) Uani 1 1 d . . .
H38 H 0.9422 1.1611 0.9019 0.076 Uiso 1 1 calc R . .
C39 C 0.9684(6) 1.2151(5) 1.0196(4) 0.078(2) Uani 1 1 d . . .
H39 H 1.0092 1.2750 1.0199 0.094 Uiso 1 1 calc R . .
C40 C 0.9501(5) 1.1965(4) 1.0865(4) 0.0570(18) Uani 1 1 d . . .
H40 H 0.9778 1.2435 1.1342 0.068 Uiso 1 1 calc R . .
C41 C 0.8916(4) 1.1102(5) 1.0877(3) 0.0546(16) Uani 1 1 d . . .
H41 H 0.8787 1.0977 1.1358 0.066 Uiso 1 1 calc R . .
C42 C 0.8512(4) 1.0410(4) 1.0172(3) 0.0428(13) Uani 1 1 d . . .
H42 H 0.8120 0.9805 1.0174 0.051 Uiso 1 1 calc R . .
C43 C 0.6897(3) 1.0252(3) 0.8277(2) 0.0220(9) Uani 1 1 d . . .
C44 C 0.5943(3) 0.9709(3) 0.8224(2) 0.0234(9) Uani 1 1 d . . .
H44 H 0.5893 0.9076 0.8328 0.028 Uiso 1 1 calc R . .
C45 C 0.5066(3) 1.0088(3) 0.8018(3) 0.0270(9) Uani 1 1 d . . .
H45 H 0.4420 0.9714 0.7986 0.032 Uiso 1 1 calc R . .
C46 C 0.5128(3) 1.1008(3) 0.7860(3) 0.0296(10) Uani 1 1 d . . .
H46 H 0.4527 1.1263 0.7714 0.035 Uiso 1 1 calc R . .
C47 C 0.6078(4) 1.1554(3) 0.7918(3) 0.0336(11) Uani 1 1 d . . .
H47 H 0.6127 1.2188 0.7817 0.040 Uiso 1 1 calc R . .
C48 C 0.6956(3) 1.1174(3) 0.8124(3) 0.0299(10) Uani 1 1 d . . .
H48 H 0.7602 1.1551 0.8160 0.036 Uiso 1 1 calc R . .
C49 C 0.5526(3) 0.8518(3) 0.5552(2) 0.0224(9) Uani 1 1 d . . .
C50 C 0.6191(3) 0.8517(3) 0.5036(3) 0.0269(9) Uani 1 1 d . . .
H50 H 0.6290 0.7913 0.4737 0.032 Uiso 1 1 calc R . .
C51 C 0.6709(4) 0.9386(3) 0.4955(3) 0.0318(10) Uani 1 1 d . . .
H51 H 0.7166 0.9380 0.4606 0.038 Uiso 1 1 calc R . .
C52 C 0.6554(3) 1.0269(3) 0.5391(3) 0.0303(10) Uani 1 1 d . . .
H52 H 0.6905 1.0868 0.5337 0.036 Uiso 1 1 calc R . .
C53 C 0.5894(3) 1.0280(3) 0.5900(3) 0.0283(10) Uani 1 1 d . . .
H53 H 0.5794 1.0887 0.6195 0.034 Uiso 1 1 calc R . .
C54 C 0.5374(3) 0.9410(3) 0.5986(2) 0.0236(9) Uani 1 1 d . . .
H54 H 0.4918 0.9421 0.6337 0.028 Uiso 1 1 calc R . .
C55 C 0.3571(3) 0.7279(3) 0.4995(2) 0.0222(9) Uani 1 1 d . . .
C56 C 0.3479(3) 0.7043(3) 0.4180(3) 0.0267(9) Uani 1 1 d . . .
H56 H 0.4059 0.6930 0.3963 0.032 Uiso 1 1 calc R . .
C57 C 0.2547(4) 0.6975(3) 0.3688(3) 0.0325(10) Uani 1 1 d . . .
H57 H 0.2489 0.6816 0.3137 0.039 Uiso 1 1 calc R . .
C58 C 0.1705(4) 0.7137(4) 0.4004(3) 0.0390(12) Uani 1 1 d . . .
H58 H 0.1066 0.7088 0.3668 0.047 Uiso 1 1 calc R . .
C59 C 0.1786(4) 0.7369(4) 0.4804(3) 0.0405(12) Uani 1 1 d . . .
H59 H 0.1203 0.7485 0.5016 0.049 Uiso 1 1 calc R . .
C60 C 0.2716(3) 0.7437(3) 0.5304(3) 0.0294(10) Uani 1 1 d . . .
H60 H 0.2766 0.7590 0.5855 0.035 Uiso 1 1 calc R . .
F1 F 0.1688(3) 0.0319(3) 0.6434(3) 0.0763(11) Uani 1 1 d . . .
F2 F 0.2656(2) 0.0487(3) 0.7636(2) 0.0725(12) Uani 1 1 d . . .
F3 F 0.1017(2) -0.0210(3) 0.7362(2) 0.0683(11) Uani 1 1 d . . .
F4 F 0.2286(3) -0.1126(3) 0.7510(3) 0.0785(12) Uani 1 1 d . . .
F5 F 0.2936(2) -0.0548(3) 0.6591(2) 0.0588(9) Uani 1 1 d . . .
F6 F 0.1275(3) -0.1307(3) 0.6350(2) 0.0659(10) Uani 1 1 d . . .
P1 P 0.86739(8) 0.65066(8) 0.66924(6) 0.0216(2) Uani 1 1 d . . .
P2 P 0.80285(8) 0.97523(8) 0.85647(6) 0.0216(2) Uani 1 1 d . . .
P3 P 0.47840(8) 0.74062(7) 0.56465(6) 0.0200(2) Uani 1 1 d . . .
P4 P 0.19822(10) -0.03871(11) 0.69776(8) 0.0399(3) Uani 1 1 d . . .
Ag1 Ag 0.60018(3) 0.65095(2) 0.81196(2) 0.02720(8) Uani 1 1 d . . .
Au1 Au 0.720272(12) 0.574067(12) 0.690569(9) 0.02314(5) Uani 1 1 d . . .
Au2 Au 0.775797(12) 0.819743(11) 0.873750(9) 0.02269(5) Uani 1 1 d . . .
Au3 Au 0.467240(12) 0.736897(11) 0.689819(9) 0.02134(5) Uani 1 1 d . . .
C100 C 0.8247(7) 0.7800(6) 0.1151(5) 0.0862(14) Uani 1 1 d D . .
H10G H 0.8501 0.7788 0.0667 0.129 Uiso 1 1 calc R . .
H10H H 0.8102 0.8454 0.1354 0.129 Uiso 1 1 calc R . .
H10I H 0.7622 0.7319 0.1043 0.129 Uiso 1 1 calc R . .
C101 C 0.9044(7) 0.7551(7) 0.1755(4) 0.0862(14) Uani 1 1 d D . .
O1 O 0.9797(8) 0.7208(7) 0.1637(7) 0.231(6) Uani 1 1 d DU . .
C102 C 0.8879(7) 0.7526(6) 0.2504(4) 0.0862(14) Uani 1 1 d D . .
H10J H 0.9480 0.7367 0.2812 0.129 Uiso 1 1 calc R . .
H10K H 0.8288 0.7026 0.2462 0.129 Uiso 1 1 calc R . .
H10L H 0.8752 0.8166 0.2762 0.129 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'
H H 0.0000 0.0000 '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'
P P 0.1023 0.0942 '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'
Au Au -2.0133 8.8022 '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
C2 C1 Au1 175.8(4) . .
C2 C1 Ag1 90.7(3) . .
Au1 C1 Ag1 85.64(14) . .
C1 C2 C7 175.9(4) . .
C4 C3 Au2 173.4(4) . .
C4 C3 Ag1 99.4(3) . .
Au2 C3 Ag1 87.06(15) . .
C3 C4 C11 174.8(5) . .
C6 C5 Au3 167.9(4) . .
C6 C5 Ag1 88.4(3) . .
Au3 C5 Ag1 91.18(14) . .
C5 C6 C15 172.3(5) . .
C5 C6 Ag1 64.0(3) . .
C15 C6 Ag1 123.6(3) . .
C8B C7 C2 113.0(9) . .
C8B C7 C9 136.1(10) . .
C2 C7 C9 108.5(5) . .
C8B C7 C10 67.4(12) . .
C2 C7 C10 109.9(4) . .
C9 C7 C10 111.2(6) . .
C8B C7 C8 42.2(11) . .
C2 C7 C8 107.9(4) . .
C9 C7 C8 111.0(6) . .
C10 C7 C8 108.4(5) . .
C8B C7 C9B 113.7(14) . .
C2 C7 C9B 113.4(8) . .
C9 C7 C9B 32.0(10) . .
C10 C7 C9B 130.7(9) . .
C8 C7 C9B 79.8(12) . .
C8B C7 C10B 104.5(14) . .
C2 C7 C10B 108.7(7) . .
C9 C7 C10B 74.4(10) . .
C10 C7 C10B 40.0(9) . .
C8 C7 C10B 138.7(8) . .
C9B C7 C10B 102.4(12) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C7 C10B H10D 109.5 . .
C7 C10B H10E 109.5 . .
H10D C10B H10E 109.5 . .
C7 C10B H10F 109.5 . .
H10D C10B H10F 109.5 . .
H10E C10B H10F 109.5 . .
C7 C9B H9B1 109.5 . .
C7 C9B H9B2 109.5 . .
H9B1 C9B H9B2 109.5 . .
C7 C9B H9B3 109.5 . .
H9B1 C9B H9B3 109.5 . .
H9B2 C9B H9B3 109.5 . .
C7 C8B H8B1 109.5 . .
C7 C8B H8B2 109.5 . .
H8B1 C8B H8B2 109.5 . .
C7 C8B H8B3 109.5 . .
H8B1 C8B H8B3 109.5 . .
H8B2 C8B H8B3 109.5 . .
C4 C11 C12 110.8(4) . .
C4 C11 C13 109.3(4) . .
C12 C11 C13 110.2(5) . .
C4 C11 C14 108.1(4) . .
C12 C11 C14 109.3(5) . .
C13 C11 C14 109.1(5) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C6 C15 C17 108.5(4) . .
C6 C15 C16 110.7(4) . .
C17 C15 C16 111.2(5) . .
C6 C15 C18 109.4(4) . .
C17 C15 C18 109.3(4) . .
C16 C15 C18 107.7(5) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 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 P1 114.9(3) . .
C20 C19 H19A 108.6 . .
P1 C19 H19A 108.6 . .
C20 C19 H19B 108.6 . .
P1 C19 H19B 108.6 . .
H19A C19 H19B 107.5 . .
C19 C20 C21 112.2(4) . .
C19 C20 H20A 109.2 . .
C21 C20 H20A 109.2 . .
C19 C20 H20B 109.2 . .
C21 C20 H20B 109.2 . .
H20A C20 H20B 107.9 . .
C22 C21 C20 116.5(4) . .
C22 C21 H21A 108.2 . .
C20 C21 H21A 108.2 . .
C22 C21 H21B 108.2 . .
C20 C21 H21B 108.2 . .
H21A C21 H21B 107.3 . .
C21 C22 P2 114.7(3) . .
C21 C22 H22A 108.6 . .
P2 C22 H22A 108.6 . .
C21 C22 H22B 108.6 . .
P2 C22 H22B 108.6 . .
H22A C22 H22B 107.6 . .
C24 C23 P3 111.1(3) . .
C24 C23 H23A 109.4 . .
P3 C23 H23A 109.4 . .
C24 C23 H23B 109.4 . .
P3 C23 H23B 109.4 . .
H23A C23 H23B 108.0 . .
C23 C24 C24 110.8(4) . 2_666
C23 C24 H24A 109.5 . .
C24 C24 H24A 109.5 2_666 .
C23 C24 H24B 109.5 . .
C24 C24 H24B 109.5 2_666 .
H24A C24 H24B 108.1 . .
C30 C25 C26 119.8(4) . .
C30 C25 P1 120.1(3) . .
C26 C25 P1 120.0(3) . .
C27 C26 C25 119.8(5) . .
C27 C26 H26 120.1 . .
C25 C26 H26 120.1 . .
C28 C27 C26 120.2(5) . .
C28 C27 H27 119.9 . .
C26 C27 H27 119.9 . .
C27 C28 C29 120.2(5) . .
C27 C28 H28 119.9 . .
C29 C28 H28 119.9 . .
C30 C29 C28 119.6(5) . .
C30 C29 H29 120.2 . .
C28 C29 H29 120.2 . .
C25 C30 C29 120.3(5) . .
C25 C30 H30 119.8 . .
C29 C30 H30 119.8 . .
C32 C31 C36 119.8(4) . .
C32 C31 P1 123.2(3) . .
C36 C31 P1 116.9(4) . .
C31 C32 C33 119.7(4) . .
C31 C32 H32 120.2 . .
C33 C32 H32 120.2 . .
C34 C33 C32 120.3(5) . .
C34 C33 H33 119.8 . .
C32 C33 H33 119.8 . .
C35 C34 C33 120.5(4) . .
C35 C34 H34 119.7 . .
C33 C34 H34 119.7 . .
C34 C35 C36 119.5(5) . .
C34 C35 H35 120.3 . .
C36 C35 H35 120.3 . .
C35 C36 C31 120.2(5) . .
C35 C36 H36 119.9 . .
C31 C36 H36 119.9 . .
C38 C37 C42 118.5(5) . .
C38 C37 P2 123.0(4) . .
C42 C37 P2 118.2(4) . .
C37 C38 C39 121.1(6) . .
C37 C38 H38 119.5 . .
C39 C38 H38 119.5 . .
C40 C39 C38 120.2(6) . .
C40 C39 H39 119.9 . .
C38 C39 H39 119.9 . .
C39 C40 C41 121.0(5) . .
C39 C40 H40 119.5 . .
C41 C40 H40 119.5 . .
C40 C41 C42 119.3(6) . .
C40 C41 H41 120.4 . .
C42 C41 H41 120.4 . .
C37 C42 C41 119.9(5) . .
C37 C42 H42 120.1 . .
C41 C42 H42 120.1 . .
C48 C43 C44 119.0(4) . .
C48 C43 P2 121.5(3) . .
C44 C43 P2 119.5(3) . .
C45 C44 C43 120.4(4) . .
C45 C44 H44 119.8 . .
C43 C44 H44 119.8 . .
C46 C45 C44 120.4(4) . .
C46 C45 H45 119.8 . .
C44 C45 H45 119.8 . .
C45 C46 C47 119.3(4) . .
C45 C46 H46 120.3 . .
C47 C46 H46 120.3 . .
C46 C47 C48 120.3(4) . .
C46 C47 H47 119.9 . .
C48 C47 H47 119.9 . .
C43 C48 C47 120.6(4) . .
C43 C48 H48 119.7 . .
C47 C48 H48 119.7 . .
C50 C49 C54 119.4(4) . .
C50 C49 P3 122.6(3) . .
C54 C49 P3 118.0(3) . .
C51 C50 C49 120.8(4) . .
C51 C50 H50 119.6 . .
C49 C50 H50 119.6 . .
C50 C51 C52 119.4(4) . .
C50 C51 H51 120.3 . .
C52 C51 H51 120.3 . .
C53 C52 C51 120.4(4) . .
C53 C52 H52 119.8 . .
C51 C52 H52 119.8 . .
C52 C53 C54 120.5(4) . .
C52 C53 H53 119.7 . .
C54 C53 H53 119.7 . .
C53 C54 C49 119.6(4) . .
C53 C54 H54 120.2 . .
C49 C54 H54 120.2 . .
C60 C55 C56 119.2(4) . .
C60 C55 P3 119.6(3) . .
C56 C55 P3 121.2(3) . .
C57 C56 C55 120.4(4) . .
C57 C56 H56 119.8 . .
C55 C56 H56 119.8 . .
C58 C57 C56 119.7(5) . .
C58 C57 H57 120.1 . .
C56 C57 H57 120.1 . .
C59 C58 C57 120.3(5) . .
C59 C58 H58 119.8 . .
C57 C58 H58 119.8 . .
C58 C59 C60 120.5(5) . .
C58 C59 H59 119.7 . .
C60 C59 H59 119.7 . .
C55 C60 C59 119.8(4) . .
C55 C60 H60 120.1 . .
C59 C60 H60 120.1 . .
C31 P1 C19 107.8(2) . .
C31 P1 C25 104.95(19) . .
C19 P1 C25 102.67(19) . .
C31 P1 Au1 112.15(14) . .
C19 P1 Au1 114.46(14) . .
C25 P1 Au1 113.96(15) . .
C43 P2 C37 103.73(19) . .
C43 P2 C22 104.1(2) . .
C37 P2 C22 106.4(2) . .
C43 P2 Au2 115.67(14) . .
C37 P2 Au2 111.01(16) . .
C22 P2 Au2 114.91(14) . .
C55 P3 C49 105.30(19) . .
C55 P3 C23 104.3(2) . .
C49 P3 C23 106.28(19) . .
C55 P3 Au3 114.17(14) . .
C49 P3 Au3 114.17(14) . .
C23 P3 Au3 111.79(14) . .
F1 P4 F2 91.8(3) . .
F1 P4 F5 89.7(2) . .
F2 P4 F5 90.27(19) . .
F1 P4 F4 178.4(3) . .
F2 P4 F4 89.4(3) . .
F5 P4 F4 89.2(2) . .
F1 P4 F3 89.4(2) . .
F2 P4 F3 89.55(19) . .
F5 P4 F3 179.1(2) . .
F4 P4 F3 91.7(2) . .
F1 P4 F6 91.1(2) . .
F2 P4 F6 176.4(2) . .
F5 P4 F6 91.86(19) . .
F4 P4 F6 87.8(2) . .
F3 P4 F6 88.37(19) . .
C5 Ag1 C3 133.16(14) . .
C5 Ag1 C1 117.11(14) . .
C3 Ag1 C1 109.41(13) . .
C5 Ag1 C6 27.60(14) . .
C3 Ag1 C6 111.47(14) . .
C1 Ag1 C6 137.03(14) . .
C5 Ag1 Au2 100.27(10) . .
C3 Ag1 Au2 42.30(10) . .
C1 Ag1 Au2 127.55(10) . .
C6 Ag1 Au2 92.42(10) . .
C5 Ag1 Au1 130.71(10) . .
C3 Ag1 Au1 82.40(10) . .
C1 Ag1 Au1 41.59(10) . .
C6 Ag1 Au1 157.36(11) . .
Au2 Ag1 Au1 86.285(10) . .
C5 Ag1 Au3 40.42(10) . .
C3 Ag1 Au3 141.28(10) . .
C1 Ag1 Au3 88.36(10) . .
C6 Ag1 Au3 67.61(11) . .
Au2 Ag1 Au3 99.504(11) . .
Au1 Ag1 Au3 90.293(10) . .
C1 Au1 P1 179.90(14) . .
C1 Au1 Ag1 52.77(11) . .
P1 Au1 Ag1 127.23(3) . .
C3 Au2 P2 175.98(12) . .
C3 Au2 Ag1 50.63(12) . .
P2 Au2 Ag1 133.31(3) . .
C5 Au3 P3 177.58(12) . .
C5 Au3 Ag1 48.40(11) . .
P3 Au3 Ag1 130.26(3) . .
C101 C100 H10G 109.5 . .
C101 C100 H10H 109.5 . .
H10G C100 H10H 109.5 . .
C101 C100 H10I 109.5 . .
H10G C100 H10I 109.5 . .
H10H C100 H10I 109.5 . .
O1 C101 C102 111.0(8) . .
O1 C101 C100 126.7(8) . .
C102 C101 C100 121.3(8) . .
C101 C102 H10J 109.5 . .
C101 C102 H10K 109.5 . .
H10J C102 H10K 109.5 . .
C101 C102 H10L 109.5 . .
H10J C102 H10L 109.5 . .
H10K C102 H10L 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.198(6) .
C1 Au1 2.020(4) .
C1 Ag1 2.423(4) .
C2 C7 1.488(6) .
C3 C4 1.185(6) .
C3 Au2 2.040(4) .
C3 Ag1 2.343(4) .
C4 C11 1.488(6) .
C5 C6 1.206(6) .
C5 Au3 2.028(4) .
C5 Ag1 2.339(4) .
C6 C15 1.487(6) .
C6 Ag1 2.602(4) .
C7 C8B 1.45(2) .
C7 C9 1.502(9) .
C7 C10 1.518(8) .
C7 C8 1.550(8) .
C7 C9B 1.55(2) .
C7 C10B 1.66(2) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C10B H10D 0.9800 .
C10B H10E 0.9800 .
C10B H10F 0.9800 .
C9B H9B1 0.9800 .
C9B H9B2 0.9800 .
C9B H9B3 0.9800 .
C8B H8B1 0.9800 .
C8B H8B2 0.9800 .
C8B H8B3 0.9800 .
C11 C12 1.515(8) .
C11 C13 1.521(8) .
C11 C14 1.531(7) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C17 1.521(7) .
C15 C16 1.523(7) .
C15 C18 1.541(7) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.524(6) .
C19 P1 1.816(4) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.535(6) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.532(6) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 P2 1.822(4) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.520(5) .
C23 P3 1.818(4) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C24 1.533(7) 2_666
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C30 1.381(6) .
C25 C26 1.398(6) .
C25 P1 1.819(4) .
C26 C27 1.384(7) .
C26 H26 0.9500 .
C27 C28 1.382(8) .
C27 H27 0.9500 .
C28 C29 1.392(8) .
C28 H28 0.9500 .
C29 C30 1.388(7) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.380(7) .
C31 C36 1.394(6) .
C31 P1 1.813(4) .
C32 C33 1.388(6) .
C32 H32 0.9500 .
C33 C34 1.378(7) .
C33 H33 0.9500 .
C34 C35 1.374(8) .
C34 H34 0.9500 .
C35 C36 1.391(7) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C38 1.368(8) .
C37 C42 1.387(7) .
C37 P2 1.819(4) .
C38 C39 1.390(8) .
C38 H38 0.9500 .
C39 C40 1.329(10) .
C39 H39 0.9500 .
C40 C41 1.377(9) .
C40 H40 0.9500 .
C41 C42 1.400(7) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 C48 1.384(6) .
C43 C44 1.396(6) .
C43 P2 1.808(4) .
C44 C45 1.388(6) .
C44 H44 0.9500 .
C45 C46 1.385(6) .
C45 H45 0.9500 .
C46 C47 1.390(6) .
C46 H46 0.9500 .
C47 C48 1.390(6) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 C50 1.393(6) .
C49 C54 1.400(6) .
C49 P3 1.812(4) .
C50 C51 1.386(6) .
C50 H50 0.9500 .
C51 C52 1.392(7) .
C51 H51 0.9500 .
C52 C53 1.377(7) .
C52 H52 0.9500 .
C53 C54 1.391(6) .
C53 H53 0.9500 .
C54 H54 0.9500 .
C55 C60 1.388(6) .
C55 C56 1.404(6) .
C55 P3 1.807(4) .
C56 C57 1.387(7) .
C56 H56 0.9500 .
C57 C58 1.381(7) .
C57 H57 0.9500 .
C58 C59 1.378(7) .
C58 H58 0.9500 .
C59 C60 1.393(7) .
C59 H59 0.9500 .
C60 H60 0.9500 .
F1 P4 1.571(4) .
F2 P4 1.579(4) .
F3 P4 1.600(3) .
F4 P4 1.598(4) .
F5 P4 1.585(3) .
F6 P4 1.608(4) .
P1 Au1 2.2740(11) .
P2 Au2 2.2805(11) .
P3 Au3 2.2738(11) .
Ag1 Au2 3.0272(4) .
Ag1 Au1 3.0342(4) .
Ag1 Au3 3.1268(4) .
C100 C101 1.518(10) .
C100 H10G 0.9800 .
C100 H10H 0.9800 .
C100 H10I 0.9800 .
C101 O1 1.216(11) .
C101 C102 1.399(9) .
C102 H10J 0.9800 .
C102 H10K 0.9800 .
C102 H10L 0.9800 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 110 30 ' '
