#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:26:03 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179721 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/23/7002363.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_7002363
loop_
_publ_author_name
'Koshevoy, Igor O.'
'Smirnova, Ekaterina S.'
'Doménech, Antonio'
'Karttunen, Antti J.'
'Haukka, Matti'
'Tunik, Sergey P.'
'Pakkanen, Tapani A.'
_publ_section_title
;
 Synthesis, electrochemical and theoretical studies of the Au(i)-Cu(i)
 heterometallic clusters bearing ferrocenyl groups
;
_journal_issue                   39
_journal_name_full               'Dalton Transactions'
_journal_page_first              8392
_journal_page_last               8398
_journal_paper_doi               10.1039/b901816f
_journal_year                    2009
_chemical_formula_moiety
'C162 H126 Au6 Cu2 Fe6 P6, 3(C3 H6 O), 2(F6 P), 1/2(C6 H14)'
_chemical_formula_sum            'C174 H151 Au6 Cu2 F12 Fe6 O3 P8'
_chemical_formula_weight         4409.69
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   24.7994(3)
_cell_length_b                   24.7994(3)
_cell_length_c                   46.1400(7)
_cell_measurement_reflns_used    11597
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.73
_cell_measurement_theta_min      1.00
_cell_volume                     24574.8(6)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Diamond v.3.1e (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0931
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            134450
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    6.260
_exptl_absorpt_correction_T_max  0.5676
_exptl_absorpt_correction_T_min  0.5013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             12810
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
The contribution of the disordered hexane to the calculated structure factors
was taken into account with the BYPASS algorithm (van der Sluis & Spek, 1990),
implemented as the SQUEEZE option in PLATON (Spek, 2003).
;
_refine_diff_density_max         1.411
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         9886
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0435P)²+249.5006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                7883
_reflns_number_total             9886
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901816f.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7002363
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.644117(13) 0.398551(13) 0.083435(6) 0.04367(9) Uani 1 1 d . . .
Au2 Au 0.608025(14) 0.491324(14) 0.085944(7) 0.04821(10) Uani 1 1 d . . .
Cu1 Cu 0.6667 0.3333 0.12901(3) 0.0428(3) Uani 1 3 d S . .
Cu2 Cu 0.6667 0.3333 0.03773(3) 0.0549(4) Uani 1 3 d S . .
Fe1 Fe 0.74231(6) 0.52918(7) -0.03315(3) 0.0660(4) Uani 1 1 d . . .
Fe2 Fe 0.53162(6) 0.39554(6) 0.20062(3) 0.0741(4) Uani 1 1 d . . .
P1 P 0.50615(9) 0.42069(9) 0.07313(4) 0.0443(4) Uani 1 1 d . . .
P2 P 0.70716(10) 0.57176(9) 0.09657(4) 0.0478(5) Uani 1 1 d . . .
P3 P 0.7677(3) 0.0149(4) 0.05408(14) 0.134(2) Uani 0.67 1 d PDU . .
F1 F 0.7769(8) -0.0407(7) 0.0466(5) 0.201(7) Uani 0.67 1 d PDU . .
F2 F 0.7587(6) 0.0665(6) 0.0662(3) 0.164(6) Uani 0.67 1 d PDU . .
F3 F 0.8257(7) 0.0396(11) 0.0728(3) 0.262(11) Uani 0.67 1 d PDU . .
F4 F 0.7295(8) -0.0203(9) 0.0803(3) 0.245(10) Uani 0.67 1 d PDU . .
F5 F 0.8024(10) 0.0547(9) 0.0282(3) 0.280(13) Uani 0.67 1 d PDU . .
F6 F 0.7102(8) -0.0133(11) 0.0346(3) 0.326(16) Uani 0.67 1 d PDU . .
O3 O 0.0908(4) 0.4401(4) 0.09589(18) 0.111(3) Uani 1 1 d . . .
C1 C 0.4915(4) 0.4221(4) 0.03454(15) 0.0490(18) Uani 1 1 d . . .
C2 C 0.5400(4) 0.4506(4) 0.01504(16) 0.0530(19) Uani 1 1 d . . .
H2 H 0.5816 0.4722 0.0219 0.064 Uiso 1 1 calc R . .
C3 C 0.5285(5) 0.4480(4) -0.01441(18) 0.066(2) Uani 1 1 d . . .
H3 H 0.5621 0.4676 -0.0277 0.080 Uiso 1 1 calc R . .
C4 C 0.4679(5) 0.4166(4) -0.02420(18) 0.068(2) Uani 1 1 d . . .
H4 H 0.4594 0.4135 -0.0444 0.082 Uiso 1 1 calc R . .
C5 C 0.4200(4) 0.3900(4) -0.00474(18) 0.068(2) Uani 1 1 d . . .
H5 H 0.3783 0.3697 -0.0116 0.082 Uiso 1 1 calc R . .
C6 C 0.4306(4) 0.3919(4) 0.02454(16) 0.056(2) Uani 1 1 d . . .
H6 H 0.3968 0.3728 0.0377 0.067 Uiso 1 1 calc R . .
C7 C 0.4484(4) 0.4322(4) 0.09196(15) 0.0488(19) Uani 1 1 d . . .
C8 C 0.4624(4) 0.4928(4) 0.09850(17) 0.062(2) Uani 1 1 d . . .
H8 H 0.5027 0.5268 0.0943 0.074 Uiso 1 1 calc R . .
C9 C 0.4188(5) 0.5037(5) 0.1110(2) 0.076(3) Uani 1 1 d . . .
H9 H 0.4287 0.5453 0.1149 0.091 Uiso 1 1 calc R . .
C10 C 0.3613(5) 0.4559(6) 0.1178(2) 0.080(3) Uani 1 1 d . . .
H10 H 0.3317 0.4639 0.1269 0.096 Uiso 1 1 calc R . .
C11 C 0.3463(5) 0.3958(5) 0.11142(19) 0.073(3) Uani 1 1 d . . .
H11 H 0.3058 0.3625 0.1159 0.088 Uiso 1 1 calc R . .
C12 C 0.3887(4) 0.3830(4) 0.09863(16) 0.0529(19) Uani 1 1 d . . .
H12 H 0.3778 0.3413 0.0943 0.063 Uiso 1 1 calc R . .
C13 C 0.4840(3) 0.3409(3) 0.07980(14) 0.0405(16) Uani 1 1 d . . .
C14 C 0.4776(4) 0.3182(4) 0.10769(16) 0.0495(18) Uani 1 1 d . . .
H14 H 0.4854 0.3454 0.1237 0.059 Uiso 1 1 calc R . .
C15 C 0.7811(4) 0.5429(4) 0.06223(16) 0.057(2) Uani 1 1 d . . .
H15 H 0.7604 0.5490 0.0463 0.068 Uiso 1 1 calc R . .
C16 C 0.7665(3) 0.5513(3) 0.09018(15) 0.0424(17) Uani 1 1 d . . .
C17 C 0.7967(4) 0.5401(4) 0.11262(16) 0.0490(18) Uani 1 1 d . . .
H17 H 0.7869 0.5448 0.1320 0.059 Uiso 1 1 calc R . .
C18 C 0.4741(4) 0.2994(4) 0.05710(16) 0.056(2) Uani 1 1 d . . .
H18 H 0.4793 0.3139 0.0377 0.068 Uiso 1 1 calc R . .
C19 C 0.7294(5) 0.6401(4) 0.07518(17) 0.058(2) Uani 1 1 d . . .
C20 C 0.7911(5) 0.6801(4) 0.0667(2) 0.073(3) Uani 1 1 d . . .
H20 H 0.8222 0.6698 0.0713 0.088 Uiso 1 1 calc R . .
C21 C 0.8074(7) 0.7351(5) 0.0515(2) 0.103(4) Uani 1 1 d . . .
H21 H 0.8491 0.7621 0.0453 0.124 Uiso 1 1 calc R . .
C22 C 0.7609(10) 0.7489(6) 0.0456(3) 0.125(6) Uani 1 1 d . . .
H22 H 0.7709 0.7861 0.0355 0.150 Uiso 1 1 calc R . .
C23 C 0.7010(8) 0.7102(6) 0.0541(3) 0.114(5) Uani 1 1 d . . .
H23 H 0.6701 0.7210 0.0499 0.137 Uiso 1 1 calc R . .
C24 C 0.6843(5) 0.6555(5) 0.0689(2) 0.079(3) Uani 1 1 d . . .
H24 H 0.6423 0.6288 0.0746 0.095 Uiso 1 1 calc R . .
C25 C 0.7189(3) 0.5986(4) 0.13380(16) 0.0494(18) Uani 1 1 d . . .
C26 C 0.7560(4) 0.6612(4) 0.14052(18) 0.061(2) Uani 1 1 d . . .
H26 H 0.7740 0.6915 0.1256 0.074 Uiso 1 1 calc R . .
C27 C 0.7664(5) 0.6787(4) 0.1696(2) 0.073(3) Uani 1 1 d . . .
H27 H 0.7908 0.7216 0.1743 0.088 Uiso 1 1 calc R . .
C28 C 0.7423(4) 0.6358(4) 0.19152(19) 0.065(2) Uani 1 1 d . . .
H28 H 0.7502 0.6490 0.2112 0.077 Uiso 1 1 calc R . .
C29 C 0.7071(4) 0.5743(4) 0.18503(19) 0.061(2) Uani 1 1 d . . .
H29 H 0.6914 0.5443 0.2002 0.074 Uiso 1 1 calc R . .
C30 C 0.6940(4) 0.5550(4) 0.15630(18) 0.056(2) Uani 1 1 d . . .
H30 H 0.6681 0.5121 0.1519 0.068 Uiso 1 1 calc R . .
C31 C 0.6252(3) 0.3880(3) 0.12614(16) 0.0438(17) Uani 1 1 d . . .
C32 C 0.6091(3) 0.3794(3) 0.15104(17) 0.0483(18) Uani 1 1 d . . .
C33 C 0.5850(4) 0.3652(4) 0.18046(17) 0.058(2) Uani 1 1 d . . .
C34 C 0.5266(4) 0.3140(4) 0.18865(18) 0.062(2) Uani 1 1 d . . .
H34 H 0.4969 0.2836 0.1759 0.075 Uiso 1 1 calc R . .
C35 C 0.5202(5) 0.3159(5) 0.2188(2) 0.085(3) Uani 1 1 d . . .
H35 H 0.4856 0.2871 0.2301 0.102 Uiso 1 1 calc R . .
C36 C 0.5737(6) 0.3675(6) 0.2292(2) 0.101(4) Uani 1 1 d . . .
H36 H 0.5810 0.3802 0.2489 0.122 Uiso 1 1 calc R . .
C37 C 0.6151(5) 0.3979(5) 0.20645(19) 0.076(3) Uani 1 1 d . . .
H37 H 0.6555 0.4335 0.2079 0.091 Uiso 1 1 calc R . .
C38 C 0.5241(6) 0.4590(5) 0.1748(3) 0.101(4) Uani 1 1 d . . .
H38 H 0.5448 0.4751 0.1569 0.122 Uiso 1 1 calc R . .
C39 C 0.5467(5) 0.4846(5) 0.2023(3) 0.101(4) Uani 1 1 d . . .
H39 H 0.5851 0.5215 0.2061 0.122 Uiso 1 1 calc R . .
C40 C 0.5023(5) 0.4457(6) 0.2239(3) 0.111(5) Uani 1 1 d . . .
H40 H 0.5062 0.4512 0.2443 0.133 Uiso 1 1 calc R . .
C41 C 0.4523(5) 0.3982(6) 0.2088(3) 0.102(4) Uani 1 1 d . . .
H41 H 0.4153 0.3659 0.2173 0.123 Uiso 1 1 calc R . .
C42 C 0.4659(5) 0.4058(5) 0.1784(2) 0.089(3) Uani 1 1 d . . .
H42 H 0.4398 0.3794 0.1634 0.107 Uiso 1 1 calc R . .
C43 C 0.6618(4) 0.4145(4) 0.04091(17) 0.0533(19) Uani 1 1 d . . .
C44 C 0.6783(4) 0.4272(4) 0.01584(19) 0.067(2) Uani 1 1 d . . .
C45 C 0.7043(5) 0.4427(5) -0.01306(19) 0.081(3) Uani 1 1 d . . .
C46 C 0.7703(6) 0.4672(6) -0.0198(2) 0.091(3) Uani 1 1 d . . .
H46 H 0.8017 0.4731 -0.0063 0.109 Uiso 1 1 calc R . .
C47 C 0.7795(7) 0.4806(8) -0.0505(2) 0.121(5) Uani 1 1 d . . .
H47 H 0.8177 0.4992 -0.0608 0.145 Uiso 1 1 calc R . .
C48 C 0.7171(6) 0.4595(7) -0.0622(2) 0.109(4) Uani 1 1 d . . .
H48 H 0.7079 0.4588 -0.0823 0.131 Uiso 1 1 calc R . .
C49 C 0.6710(5) 0.4395(5) -0.03906(18) 0.074(3) Uani 1 1 d . . .
H49 H 0.6281 0.4271 -0.0408 0.089 Uiso 1 1 calc R . .
C50 C 0.7240(7) 0.5863(6) -0.0086(3) 0.110(4) Uani 1 1 d . . .
H50 H 0.6995 0.5758 0.0085 0.133 Uiso 1 1 calc R . .
C51 C 0.7930(8) 0.6089(6) -0.0100(3) 0.139(6) Uani 1 1 d . . .
H51 H 0.8199 0.6155 0.0059 0.167 Uiso 1 1 calc R . .
C52 C 0.8093(5) 0.6183(6) -0.0397(3) 0.104(4) Uani 1 1 d . . .
H52 H 0.8497 0.6320 -0.0473 0.125 Uiso 1 1 calc R . .
C53 C 0.7571(6) 0.6044(6) -0.0558(3) 0.107(4) Uani 1 1 d . . .
H53 H 0.7570 0.6081 -0.0763 0.129 Uiso 1 1 calc R . .
C54 C 0.7019(6) 0.5833(6) -0.0375(3) 0.098(4) Uani 1 1 d . . .
H54 H 0.6606 0.5704 -0.0434 0.118 Uiso 1 1 calc R . .
C55 C 0.0996(5) 0.4343(6) 0.1209(3) 0.099(4) Uani 1 1 d . . .
C56 C 0.0472(6) 0.4176(6) 0.1432(2) 0.094(4) Uani 1 1 d . . .
H56A H 0.0564 0.4547 0.1545 0.142 Uiso 1 1 calc R . .
H56B H 0.0444 0.3850 0.1562 0.142 Uiso 1 1 calc R . .
H56C H 0.0075 0.4025 0.1330 0.142 Uiso 1 1 calc R . .
C57 C 0.1599(6) 0.4443(8) 0.1317(4) 0.163(8) Uani 1 1 d . . .
H57A H 0.1815 0.4359 0.1160 0.244 Uiso 1 1 calc R . .
H57B H 0.1528 0.4160 0.1479 0.244 Uiso 1 1 calc R . .
H57C H 0.1855 0.4875 0.1381 0.244 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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
_geom_angle_publ_flag
C43 Au1 C31 175.6(3) . . yes
C43 Au1 Au2 90.4(2) . . ?
C31 Au1 Au2 85.3(2) . . ?
C43 Au1 Cu1 137.9(2) . . ?
C31 Au1 Cu1 46.3(2) . . ?
Au2 Au1 Cu1 130.62(2) . . yes
C43 Au1 Cu2 46.3(2) . . ?
C31 Au1 Cu2 138.0(2) . . ?
Au2 Au1 Cu2 135.18(2) . . yes
Cu1 Au1 Cu2 94.17(3) . . yes
P2 Au2 P1 172.55(7) . . yes
P2 Au2 Au1 94.42(5) . . ?
P1 Au2 Au1 92.47(5) . . ?
C31 Cu1 C31 119.60(4) . 2_655 ?
C31 Cu1 C31 119.60(5) . 3_665 ?
C31 Cu1 C31 119.60(5) 2_655 3_665 ?
C31 Cu1 C32 111.3(3) . 3_665 ?
C31 Cu1 C32 126.0(3) 2_655 3_665 ?
C31 Cu1 C32 29.3(3) 3_665 3_665 ?
C31 Cu1 C32 29.3(3) . . ?
C31 Cu1 C32 111.3(3) 2_655 . ?
C31 Cu1 C32 126.0(3) 3_665 . ?
C32 Cu1 C32 104.0(2) 3_665 . ?
C31 Cu1 C32 126.0(3) . 2_655 ?
C31 Cu1 C32 29.3(3) 2_655 2_655 ?
C31 Cu1 C32 111.3(3) 3_665 2_655 ?
C32 Cu1 C32 104.0(2) 3_665 2_655 ?
C32 Cu1 C32 104.0(2) . 2_655 ?
C31 Cu1 Au1 44.4(2) . . ?
C31 Cu1 Au1 113.6(2) 2_655 . ?
C31 Cu1 Au1 100.0(2) 3_665 . ?
C32 Cu1 Au1 114.72(18) 3_665 . ?
C32 Cu1 Au1 73.66(19) . . ?
C32 Cu1 Au1 140.71(18) 2_655 . ?
C31 Cu1 Au1 100.0(2) . 2_655 ?
C31 Cu1 Au1 44.5(2) 2_655 2_655 ?
C31 Cu1 Au1 113.6(2) 3_665 2_655 ?
C32 Cu1 Au1 140.71(18) 3_665 2_655 ?
C32 Cu1 Au1 114.73(18) . 2_655 ?
C32 Cu1 Au1 73.65(19) 2_655 2_655 ?
Au1 Cu1 Au1 72.33(3) . 2_655 ?
C31 Cu1 Au1 113.6(2) . 3_665 ?
C31 Cu1 Au1 100.0(2) 2_655 3_665 ?
C31 Cu1 Au1 44.5(2) 3_665 3_665 ?
C32 Cu1 Au1 73.66(19) 3_665 3_665 ?
C32 Cu1 Au1 140.71(18) . 3_665 ?
C32 Cu1 Au1 114.73(18) 2_655 3_665 ?
Au1 Cu1 Au1 72.33(3) . 3_665 ?
Au1 Cu1 Au1 72.33(3) 2_655 3_665 ?
C43 Cu2 C43 119.51(5) 2_655 3_665 ?
C43 Cu2 C43 119.51(5) 2_655 . ?
C43 Cu2 C43 119.51(5) 3_665 . ?
C43 Cu2 C44 110.3(3) 2_655 3_665 ?
C43 Cu2 C44 30.2(3) 3_665 3_665 ?
C43 Cu2 C44 127.3(3) . 3_665 ?
C43 Cu2 C44 30.2(3) 2_655 2_655 ?
C43 Cu2 C44 127.3(3) 3_665 2_655 ?
C43 Cu2 C44 110.3(3) . 2_655 ?
C44 Cu2 C44 103.8(3) 3_665 2_655 ?
C43 Cu2 C44 127.3(3) 2_655 . ?
C43 Cu2 C44 110.3(3) 3_665 . ?
C43 Cu2 C44 30.2(3) . . ?
C44 Cu2 C44 103.8(3) 3_665 . ?
C44 Cu2 C44 103.8(3) 2_655 . ?
C43 Cu2 Au1 44.2(2) 2_655 2_655 ?
C43 Cu2 Au1 99.5(2) 3_665 2_655 ?
C43 Cu2 Au1 113.4(2) . 2_655 ?
C44 Cu2 Au1 113.8(2) 3_665 2_655 ?
C44 Cu2 Au1 74.3(2) 2_655 2_655 ?
C44 Cu2 Au1 141.8(2) . 2_655 ?
C43 Cu2 Au1 113.4(2) 2_655 3_665 ?
C43 Cu2 Au1 44.2(2) 3_665 3_665 ?
C43 Cu2 Au1 99.5(2) . 3_665 ?
C44 Cu2 Au1 74.3(2) 3_665 3_665 ?
C44 Cu2 Au1 141.8(2) 2_655 3_665 ?
C44 Cu2 Au1 113.8(2) . 3_665 ?
Au1 Cu2 Au1 72.21(3) 2_655 3_665 ?
C43 Cu2 Au1 99.5(2) 2_655 . ?
C43 Cu2 Au1 113.4(2) 3_665 . ?
C43 Cu2 Au1 44.2(2) . . ?
C44 Cu2 Au1 141.8(2) 3_665 . ?
C44 Cu2 Au1 113.8(2) 2_655 . ?
C44 Cu2 Au1 74.3(2) . . ?
Au1 Cu2 Au1 72.21(3) 2_655 . ?
Au1 Cu2 Au1 72.21(3) 3_665 . ?
C53 Fe1 C47 115.1(6) . . ?
C53 Fe1 C52 40.1(4) . . ?
C47 Fe1 C52 102.9(6) . . ?
C53 Fe1 C48 106.5(5) . . ?
C47 Fe1 C48 42.6(5) . . ?
C52 Fe1 C48 124.7(5) . . ?
C53 Fe1 C50 69.1(5) . . ?
C47 Fe1 C50 165.1(6) . . ?
C52 Fe1 C50 70.7(5) . . ?
C48 Fe1 C50 151.9(6) . . ?
C53 Fe1 C51 68.5(5) . . ?
C47 Fe1 C51 123.0(7) . . ?
C52 Fe1 C51 40.9(5) . . ?
C48 Fe1 C51 162.6(6) . . ?
C50 Fe1 C51 43.6(6) . . ?
C53 Fe1 C54 42.4(5) . . ?
C47 Fe1 C54 151.0(5) . . ?
C52 Fe1 C54 70.9(5) . . ?
C48 Fe1 C54 116.9(5) . . ?
C50 Fe1 C54 40.9(5) . . ?
C51 Fe1 C54 71.4(6) . . ?
C53 Fe1 C49 126.6(4) . . ?
C47 Fe1 C49 72.8(5) . . ?
C52 Fe1 C49 163.5(4) . . ?
C48 Fe1 C49 41.9(4) . . ?
C50 Fe1 C49 117.1(5) . . ?
C51 Fe1 C49 154.2(5) . . ?
C54 Fe1 C49 104.9(5) . . ?
C53 Fe1 C46 150.6(5) . . ?
C47 Fe1 C46 41.4(4) . . ?
C52 Fe1 C46 117.4(5) . . ?
C48 Fe1 C46 68.8(5) . . ?
C50 Fe1 C46 128.7(5) . . ?
C51 Fe1 C46 107.0(6) . . ?
C54 Fe1 C46 166.2(4) . . ?
C49 Fe1 C46 70.3(4) . . ?
C53 Fe1 C45 165.7(5) . . ?
C47 Fe1 C45 70.6(5) . . ?
C52 Fe1 C45 153.9(4) . . ?
C48 Fe1 C45 68.1(4) . . ?
C50 Fe1 C45 109.0(4) . . ?
C51 Fe1 C45 120.6(4) . . ?
C54 Fe1 C45 126.9(4) . . ?
C49 Fe1 C45 40.7(4) . . ?
C46 Fe1 C45 41.4(4) . . ?
C36 Fe2 C40 105.8(5) . . ?
C36 Fe2 C35 40.2(4) . . ?
C40 Fe2 C35 117.3(5) . . ?
C36 Fe2 C41 124.5(5) . . ?
C40 Fe2 C41 40.1(4) . . ?
C35 Fe2 C41 106.7(5) . . ?
C36 Fe2 C34 67.6(4) . . ?
C40 Fe2 C34 152.5(4) . . ?
C35 Fe2 C34 40.4(3) . . ?
C41 Fe2 C34 120.1(4) . . ?
C36 Fe2 C33 68.1(4) . . ?
C40 Fe2 C33 163.9(4) . . ?
C35 Fe2 C33 68.4(4) . . ?
C41 Fe2 C33 155.5(4) . . ?
C34 Fe2 C33 40.7(3) . . ?
C36 Fe2 C42 162.8(5) . . ?
C40 Fe2 C42 68.7(5) . . ?
C35 Fe2 C42 126.6(5) . . ?
C41 Fe2 C42 41.1(4) . . ?
C34 Fe2 C42 109.3(4) . . ?
C33 Fe2 C42 121.4(4) . . ?
C36 Fe2 C39 120.1(5) . . ?
C40 Fe2 C39 41.3(5) . . ?
C35 Fe2 C39 153.3(5) . . ?
C41 Fe2 C39 67.5(5) . . ?
C34 Fe2 C39 165.3(4) . . ?
C33 Fe2 C39 127.7(4) . . ?
C42 Fe2 C39 67.2(5) . . ?
C36 Fe2 C38 155.1(5) . . ?
C40 Fe2 C38 68.9(5) . . ?
C35 Fe2 C38 164.2(5) . . ?
C41 Fe2 C38 67.9(5) . . ?
C34 Fe2 C38 128.2(4) . . ?
C33 Fe2 C38 109.9(4) . . ?
C42 Fe2 C38 39.8(4) . . ?
C39 Fe2 C38 40.1(5) . . ?
C36 Fe2 C37 40.2(4) . . ?
C40 Fe2 C37 125.2(4) . . ?
C35 Fe2 C37 67.9(4) . . ?
C41 Fe2 C37 161.6(4) . . ?
C34 Fe2 C37 68.0(4) . . ?
C33 Fe2 C37 40.8(3) . . ?
C42 Fe2 C37 156.1(4) . . ?
C39 Fe2 C37 108.9(4) . . ?
C38 Fe2 C37 121.9(4) . . ?
C13 P1 C7 105.1(3) . . ?
C13 P1 C1 103.6(3) . . ?
C7 P1 C1 106.5(3) . . ?
C13 P1 Au2 113.9(2) . . ?
C7 P1 Au2 114.0(3) . . ?
C1 P1 Au2 112.8(3) . . ?
C19 P2 C16 105.5(4) . . ?
C19 P2 C25 104.9(4) . . ?
C16 P2 C25 104.7(3) . . ?
C19 P2 Au2 113.0(3) . . ?
C16 P2 Au2 112.7(2) . . ?
C25 P2 Au2 115.0(3) . . ?
F2 P3 F5 91.0(11) . . ?
F2 P3 F4 83.1(10) . . ?
F5 P3 F4 173.5(13) . . ?
F2 P3 F3 87.8(12) . . ?
F5 P3 F3 94.1(8) . . ?
F4 P3 F3 88.4(6) . . ?
F2 P3 F6 96.0(10) . . ?
F5 P3 F6 86.0(6) . . ?
F4 P3 F6 91.9(8) . . ?
F3 P3 F6 176.2(14) . . ?
F2 P3 F1 171.2(12) . . ?
F5 P3 F1 96.7(12) . . ?
F4 P3 F1 89.5(11) . . ?
F3 P3 F1 87.4(12) . . ?
F6 P3 F1 88.9(11) . . ?
C2 C1 C6 119.6(7) . . ?
C2 C1 P1 121.1(6) . . ?
C6 C1 P1 119.3(6) . . ?
C1 C2 C3 120.7(8) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 119.3(8) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C5 C4 C3 119.7(8) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.6(8) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 119.0(8) . . ?
C5 C6 H6 120.5 . . ?
C1 C6 H6 120.5 . . ?
C8 C7 C12 118.4(7) . . ?
C8 C7 P1 118.8(7) . . ?
C12 C7 P1 122.7(6) . . ?
C9 C8 C7 120.6(9) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C8 120.8(9) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 119.7(9) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C12 121.1(10) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C7 119.4(9) . . ?
C11 C12 H12 120.3 . . ?
C7 C12 H12 120.3 . . ?
C14 C13 C18 117.2(7) . . ?
C14 C13 P1 121.1(5) . . ?
C18 C13 P1 121.7(5) . . ?
C13 C14 C17 120.7(7) . 2_655 ?
C13 C14 H14 119.6 . . ?
C17 C14 H14 119.6 2_655 . ?
C18 C15 C16 121.0(7) 3_665 . ?
C18 C15 H15 119.5 3_665 . ?
C16 C15 H15 119.5 . . ?
C15 C16 C17 117.3(7) . . ?
C15 C16 P2 120.4(6) . . ?
C17 C16 P2 122.2(6) . . ?
C14 C17 C16 122.1(7) 3_665 . ?
C14 C17 H17 119.0 3_665 . ?
C16 C17 H17 119.0 . . ?
C15 C18 C13 121.7(7) 2_655 . ?
C15 C18 H18 119.2 2_655 . ?
C13 C18 H18 119.2 . . ?
C24 C19 C20 119.6(9) . . ?
C24 C19 P2 117.9(8) . . ?
C20 C19 P2 122.3(7) . . ?
C19 C20 C21 120.7(11) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 117.8(13) . . ?
C22 C21 H21 121.1 . . ?
C20 C21 H21 121.1 . . ?
C23 C22 C21 121.3(12) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C24 121.3(13) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C19 C24 C23 119.2(12) . . ?
C19 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C26 C25 C30 119.2(7) . . ?
C26 C25 P2 121.1(6) . . ?
C30 C25 P2 119.4(6) . . ?
C25 C26 C27 118.7(8) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
C28 C27 C26 121.8(8) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C29 C28 C27 119.7(8) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 120.3(8) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 120.3(7) . . ?
C29 C30 H30 119.9 . . ?
C25 C30 H30 119.9 . . ?
C32 C31 Au1 175.0(7) . . ?
C32 C31 Cu1 92.9(5) . . ?
Au1 C31 Cu1 89.3(3) . . ?
C31 C32 C33 175.6(9) . . ?
C31 C32 Cu1 57.9(4) . . ?
C33 C32 Cu1 122.6(6) . . ?
C34 C33 C37 107.1(7) . . ?
C34 C33 C32 125.2(7) . . ?
C37 C33 C32 127.7(8) . . ?
C34 C33 Fe2 69.5(5) . . ?
C37 C33 Fe2 70.1(5) . . ?
C32 C33 Fe2 126.8(6) . . ?
C35 C34 C33 108.4(8) . . ?
C35 C34 Fe2 69.5(6) . . ?
C33 C34 Fe2 69.9(5) . . ?
C35 C34 H34 125.8 . . ?
C33 C34 H34 125.8 . . ?
Fe2 C34 H34 126.4 . . ?
C36 C35 C34 107.5(8) . . ?
C36 C35 Fe2 69.1(7) . . ?
C34 C35 Fe2 70.1(6) . . ?
C36 C35 H35 126.2 . . ?
C34 C35 H35 126.2 . . ?
Fe2 C35 H35 126.2 . . ?
C35 C36 C37 110.1(9) . . ?
C35 C36 Fe2 70.8(7) . . ?
C37 C36 Fe2 71.8(7) . . ?
C35 C36 H36 125.0 . . ?
C37 C36 H36 125.0 . . ?
Fe2 C36 H36 124.0 . . ?
C36 C37 C33 106.8(9) . . ?
C36 C37 Fe2 68.0(7) . . ?
C33 C37 Fe2 69.1(5) . . ?
C36 C37 H37 126.6 . . ?
C33 C37 H37 126.6 . . ?
Fe2 C37 H37 127.9 . . ?
C42 C38 C39 108.0(10) . . ?
C42 C38 Fe2 69.8(7) . . ?
C39 C38 Fe2 69.7(8) . . ?
C42 C38 H38 126.0 . . ?
C39 C38 H38 126.0 . . ?
Fe2 C38 H38 126.1 . . ?
C38 C39 C40 108.8(10) . . ?
C38 C39 Fe2 70.2(6) . . ?
C40 C39 Fe2 68.7(6) . . ?
C38 C39 H39 125.6 . . ?
C40 C39 H39 125.6 . . ?
Fe2 C39 H39 127.0 . . ?
C41 C40 C39 106.4(11) . . ?
C41 C40 Fe2 70.1(6) . . ?
C39 C40 Fe2 70.0(6) . . ?
C41 C40 H40 126.8 . . ?
C39 C40 H40 126.8 . . ?
Fe2 C40 H40 124.8 . . ?
C40 C41 C42 109.0(11) . . ?
C40 C41 Fe2 69.8(7) . . ?
C42 C41 Fe2 69.9(6) . . ?
C40 C41 H41 125.5 . . ?
C42 C41 H41 125.5 . . ?
Fe2 C41 H41 126.3 . . ?
C38 C42 C41 107.8(11) . . ?
C38 C42 Fe2 70.5(7) . . ?
C41 C42 Fe2 69.0(7) . . ?
C38 C42 H42 126.1 . . ?
C41 C42 H42 126.1 . . ?
Fe2 C42 H42 126.0 . . ?
C44 C43 Au1 173.8(8) . . ?
C44 C43 Cu2 90.4(7) . . ?
Au1 C43 Cu2 89.5(3) . . ?
C43 C44 C45 173.9(10) . . ?
C43 C44 Cu2 59.4(5) . . ?
C45 C44 Cu2 117.7(7) . . ?
C49 C45 C44 126.1(10) . . ?
C49 C45 C46 109.7(8) . . ?
C44 C45 C46 124.1(9) . . ?
C49 C45 Fe1 68.7(6) . . ?
C44 C45 Fe1 126.7(8) . . ?
C46 C45 Fe1 69.0(6) . . ?
C47 C46 C45 108.5(10) . . ?
C47 C46 Fe1 67.1(6) . . ?
C45 C46 Fe1 69.6(6) . . ?
C47 C46 H46 125.7 . . ?
C45 C46 H46 125.7 . . ?
Fe1 C46 H46 129.2 . . ?
C46 C47 C48 105.2(11) . . ?
C46 C47 Fe1 71.5(7) . . ?
C48 C47 Fe1 69.1(7) . . ?
C46 C47 H47 127.4 . . ?
C48 C47 H47 127.4 . . ?
Fe1 C47 H47 123.7 . . ?
C49 C48 C47 111.0(9) . . ?
C49 C48 Fe1 70.1(6) . . ?
C47 C48 Fe1 68.2(7) . . ?
C49 C48 H48 124.5 . . ?
C47 C48 H48 124.5 . . ?
Fe1 C48 H48 128.9 . . ?
C45 C49 C48 105.2(9) . . ?
C45 C49 Fe1 70.7(6) . . ?
C48 C49 Fe1 68.0(7) . . ?
C45 C49 H49 127.4 . . ?
C48 C49 H49 127.4 . . ?
Fe1 C49 H49 125.5 . . ?
C54 C50 C51 108.3(12) . . ?
C54 C50 Fe1 70.0(7) . . ?
C51 C50 Fe1 68.2(8) . . ?
C54 C50 H50 125.9 . . ?
C51 C50 H50 125.9 . . ?
Fe1 C50 H50 127.5 . . ?
C52 C51 C50 106.3(11) . . ?
C52 C51 Fe1 68.8(8) . . ?
C50 C51 Fe1 68.1(7) . . ?
C52 C51 H51 126.9 . . ?
C50 C51 H51 126.9 . . ?
Fe1 C51 H51 127.7 . . ?
C53 C52 C51 108.9(12) . . ?
C53 C52 Fe1 69.5(6) . . ?
C51 C52 Fe1 70.3(7) . . ?
C53 C52 H52 125.5 . . ?
C51 C52 H52 125.5 . . ?
Fe1 C52 H52 126.2 . . ?
C52 C53 C54 111.8(11) . . ?
C52 C53 Fe1 70.4(7) . . ?
C54 C53 Fe1 70.3(6) . . ?
C52 C53 H53 124.1 . . ?
C54 C53 H53 124.1 . . ?
Fe1 C53 H53 126.9 . . ?
C50 C54 C53 104.8(11) . . ?
C50 C54 Fe1 69.1(7) . . ?
C53 C54 Fe1 67.3(7) . . ?
C50 C54 H54 127.6 . . ?
C53 C54 H54 127.6 . . ?
Fe1 C54 H54 127.5 . . ?
O3 C55 C57 122.4(12) . . ?
O3 C55 C56 119.7(10) . . ?
C57 C55 C56 117.9(12) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
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 C43 2.006(8) . yes
Au1 C31 2.012(7) . yes
Au1 Au2 2.8578(4) . yes
Au1 Cu1 2.8731(11) . yes
Au1 Cu2 2.8774(12) . yes
Au2 P2 2.315(2) . yes
Au2 P1 2.3184(19) . yes
Cu1 C31 2.077(7) . yes
Cu1 C31 2.077(7) 2_655 ?
Cu1 C31 2.077(7) 3_665 ?
Cu1 C32 2.450(7) 3_665 ?
Cu1 C32 2.450(7) . yes
Cu1 C32 2.450(7) 2_655 ?
Cu1 Au1 2.8732(11) 2_655 ?
Cu1 Au1 2.8732(11) 3_665 ?
Cu2 C43 2.081(8) 2_655 ?
Cu2 C43 2.081(8) 3_665 ?
Cu2 C43 2.081(8) . yes
Cu2 C44 2.417(9) 3_665 ?
Cu2 C44 2.417(9) 2_655 ?
Cu2 C44 2.417(9) . yes
Cu2 Au1 2.8773(12) 2_655 ?
Cu2 Au1 2.8773(12) 3_665 ?
Fe1 C53 2.006(11) . ?
Fe1 C47 2.013(13) . ?
Fe1 C52 2.016(11) . ?
Fe1 C48 2.025(13) . ?
Fe1 C50 2.034(14) . ?
Fe1 C51 2.036(14) . ?
Fe1 C54 2.046(11) . ?
Fe1 C49 2.053(10) . ?
Fe1 C46 2.072(11) . ?
Fe1 C45 2.080(11) . ?
Fe2 C36 2.010(13) . ?
Fe2 C40 2.032(10) . ?
Fe2 C35 2.033(11) . ?
Fe2 C41 2.035(11) . ?
Fe2 C34 2.040(9) . ?
Fe2 C33 2.045(9) . ?
Fe2 C42 2.047(12) . ?
Fe2 C39 2.049(11) . ?
Fe2 C38 2.056(13) . ?
Fe2 C37 2.059(11) . ?
P1 C13 1.797(7) . ?
P1 C7 1.815(8) . ?
P1 C1 1.821(7) . ?
P2 C19 1.793(8) . ?
P2 C16 1.805(7) . ?
P2 C25 1.813(8) . ?
P3 F2 1.511(11) . ?
P3 F5 1.514(12) . ?
P3 F4 1.514(12) . ?
P3 F3 1.519(12) . ?
P3 F6 1.527(13) . ?
P3 F1 1.546(11) . ?
O3 C55 1.196(13) . ?
C1 C2 1.380(11) . ?
C1 C6 1.386(11) . ?
C2 C3 1.383(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.367(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.373(11) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.395(11) . ?
C7 C12 1.403(11) . ?
C8 C9 1.368(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.359(14) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(14) . ?
C10 H10 0.9500 . ?
C11 C12 1.375(12) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.381(10) . ?
C13 C18 1.400(10) . ?
C14 C17 1.384(11) 2_655 ?
C14 H14 0.9500 . ?
C15 C18 1.378(11) 3_665 ?
C15 C16 1.383(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(10) . ?
C17 C14 1.384(11) 3_665 ?
C17 H17 0.9500 . ?
C18 C15 1.378(11) 2_655 ?
C18 H18 0.9500 . ?
C19 C24 1.381(12) . ?
C19 C20 1.400(13) . ?
C20 C21 1.404(13) . ?
C20 H20 0.9500 . ?
C21 C22 1.38(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.36(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(16) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.387(11) . ?
C25 C30 1.400(11) . ?
C26 C27 1.393(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.371(13) . ?
C27 H27 0.9500 . ?
C28 C29 1.359(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(11) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.199(10) . ?
C32 C33 1.454(11) . ?
C33 C34 1.419(11) . ?
C33 C37 1.431(12) . ?
C34 C35 1.406(12) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(14) . ?
C35 H35 0.9500 . ?
C36 C37 1.398(13) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C42 1.396(15) . ?
C38 C39 1.406(17) . ?
C38 H38 0.9500 . ?
C39 C40 1.438(16) . ?
C39 H39 0.9500 . ?
C40 C41 1.395(15) . ?
C40 H40 0.9500 . ?
C41 C42 1.432(15) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.215(11) . ?
C44 C45 1.447(12) . ?
C45 C49 1.436(13) . ?
C45 C46 1.468(15) . ?
C46 C47 1.446(14) . ?
C46 H46 0.9500 . ?
C47 C48 1.467(17) . ?
C47 H47 0.9500 . ?
C48 C49 1.459(14) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C54 1.427(16) . ?
C50 C51 1.512(19) . ?
C50 H50 0.9500 . ?
C51 C52 1.417(17) . ?
C51 H51 0.9500 . ?
C52 C53 1.378(15) . ?
C52 H52 0.9500 . ?
C53 C54 1.467(16) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C57 1.475(16) . ?
C55 C56 1.542(15) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 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 0.000 399 85 ' '
2 0.000 0.000 0.500 314 74 ' '
3 0.333 0.667 0.667 399 85 ' '
4 0.333 0.667 0.167 318 75 ' '
5 0.667 0.333 0.333 399 85 ' '
6 0.667 0.333 0.833 318 75 ' '
