#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/97/7009724.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_7009724
loop_
_publ_author_name
'Chihara, Teiji'
'Sato, Mayumi'
'Konomoto, Hiromi'
'Kamiguchi, Satoshi'
'Ogawa, Haruo'
'Wakatsuki, Yasuo'
_publ_section_title
;
 Synthesis and characterization of high-nuclearity iridium--ruthenium
 and --gold mixed-metal carbonyl clusters, [Ir7Ru3(CO)23]−,
 [Ir7Ru3(CO)23(AuPPh3)] and [Ir6Ru3(CO)21(AuPPh3)]−, possessing
 tetrahedrally capped octahedral iridium cores obtained by capping
 reactions with [Ru3(CO)12] and [AuCl(PPh3)]
;
_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2295
_journal_paper_doi               10.1039/b003100n
_journal_year                    2000
_chemical_formula_sum            'C43 H19 Au Cl4 Ir7 O23 P Ru3'
_chemical_formula_weight         2922.11
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.52(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.271(2)
_cell_length_b                   17.957(4)
_cell_length_c                   21.029(3)
_cell_measurement_temperature    294.2
_cell_measurement_theta_max      30.0
_cell_volume                     6067.2(18)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    DirectMethod
_diffrn_detector_area_resol_mean 0.010000
_diffrn_measured_fraction_theta_full 0.6371
_diffrn_measured_fraction_theta_max 0.6371
_diffrn_measurement_device_type  'Rigaku RAXIS-CS Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            12874
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_exptl_absorpt_coefficient_mu    18.743
_exptl_absorpt_correction_T_max  0.325
_exptl_absorpt_correction_T_min  0.161
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa_analytical
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    3.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.065
_refine_diff_density_max         1.65
_refine_diff_density_min         -2.08
_refine_ls_extinction_coef       0.0023(2)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.699
_refine_ls_hydrogen_treatment    ignored
_refine_ls_number_parameters     712
_refine_ls_number_reflns         8028
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.0860
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.0543
_reflns_number_gt                8028
_reflns_number_total             0
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            b003100n.txt
_cod_data_source_block           Ir7Ru3(CO)23AuPPh3
_cod_original_cell_volume        6066(1)
_cod_original_formula_sum        'C43 H19 Au Cl4 Ir7 O23 P Ru3 '
_cod_database_code               7009724
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au 0.39413(7) 0.65809(7) 0.83554(6) 0.0641(3) Uani 1.00 d . . .
Ir1 Ir 0.66375(6) 0.47725(5) 0.89799(5) 0.0424(2) Uani 1.00 d . . .
Ir2 Ir 0.58648(5) 0.55340(5) 0.77817(4) 0.0435(2) Uani 1.00 d . . .
Ir3 Ir 0.66449(6) 0.63045(5) 0.89602(5) 0.0427(2) Uani 1.00 d . . .
Ir4 Ir 0.80795(5) 0.55300(5) 0.91558(5) 0.0429(2) Uani 1.00 d . . .
Ir5 Ir 0.73046(6) 0.47657(5) 0.79748(5) 0.0433(2) Uani 1.00 d . . .
Ir6 Ir 0.73114(6) 0.62875(5) 0.79666(5) 0.0443(3) Uani 1.00 d . . .
Ir7 Ir 0.51768(6) 0.56296(6) 0.87580(5) 0.0492(3) Uani 1.00 d . . .
Ru1 Ru 0.8043(1) 0.3991(1) 0.9177(1) 0.0468(5) Uani 1.00 d . . .
Ru2 Ru 0.6518(1) 0.5518(1) 0.67683(9) 0.0513(5) Uani 1.00 d . . .
Ru3 Ru 0.8108(1) 0.7059(1) 0.9171(1) 0.0505(6) Uani 1.00 d . . .
P P 0.2932(5) 0.7465(4) 0.8059(4) 0.065(2) Uani 1.00 d . . .
O1 O 0.680(1) 0.465(1) 1.0463(9) 0.079(7) Uani 1.00 d . . .
O2 O 0.559(1) 0.336(1) 0.856(1) 0.097(8) Uani 1.00 d . . .
O3 O 0.467(1) 0.427(1) 0.709(1) 0.096(8) Uani 1.00 d . . .
O4 O 0.478(1) 0.680(1) 0.6979(10) 0.082(7) Uani 1.00 d . . .
O5 O 0.573(1) 0.774(1) 0.848(1) 0.086(8) Uani 1.00 d . . .
O6 O 0.693(1) 0.653(1) 1.0449(10) 0.083(8) Uani 1.00 d . . .
O7 O 0.861(1) 0.548(1) 1.0684(10) 0.080(7) Uani 1.00 d . . .
O8 O 0.985(1) 0.550(1) 0.913(1) 0.092(8) Uani 1.00 d . . .
O9 O 0.646(1) 0.335(1) 0.729(1) 0.079(7) Uani 1.00 d . . .
O10 O 0.887(1) 0.453(1) 0.766(1) 0.086(8) Uani 1.00 d . . .
O11 O 0.652(1) 0.7736(10) 0.728(1) 0.078(7) Uani 1.00 d . . .
O12 O 0.889(1) 0.646(1) 0.765(1) 0.095(9) Uani 1.00 d . . .
O13 O 0.500(1) 0.601(1) 1.008(1) 0.086(8) Uani 1.00 d . . .
O14 O 0.380(1) 0.451(1) 0.830(1) 0.109(9) Uani 1.00 d . . .
O15 O 0.851(1) 0.361(1) 1.0685(9) 0.080(7) Uani 1.00 d . . .
O16 O 0.975(1) 0.362(1) 0.916(1) 0.093(8) Uani 1.00 d . . .
O17 O 0.738(1) 0.245(1) 0.866(1) 0.077(7) Uani 1.00 d . . .
O18 O 0.550(2) 0.430(2) 0.582(1) 0.13(1) Uani 1.00 d . . .
O19 O 0.784(2) 0.548(2) 0.618(1) 0.12(1) Uani 1.00 d . . .
O20 O 0.561(2) 0.674(1) 0.581(1) 0.103(9) Uani 1.00 d . . .
O21 O 0.749(1) 0.862(1) 0.877(1) 0.080(7) Uani 1.00 d . . .
O22 O 0.984(1) 0.737(1) 0.919(1) 0.103(9) Uani 1.00 d . . .
O23 O 0.867(1) 0.741(1) 1.066(1) 0.087(8) Uani 1.00 d . . .
C1 C 0.673(1) 0.472(2) 0.992(1) 0.058(8) Uani 1.00 d . . .
C2 C 0.599(2) 0.388(2) 0.871(1) 0.059(8) Uani 1.00 d . . .
C3 C 0.510(2) 0.474(2) 0.735(1) 0.061(8) Uani 1.00 d . . .
C4 C 0.516(1) 0.631(2) 0.730(1) 0.059(8) Uani 1.00 d . . .
C5 C 0.604(2) 0.720(1) 0.866(1) 0.056(8) Uani 1.00 d . . .
C6 C 0.683(2) 0.646(2) 0.991(2) 0.063(9) Uani 1.00 d . . .
C7 C 0.841(1) 0.550(1) 1.013(1) 0.056(7) Uani 1.00 d . . .
C8 C 0.918(2) 0.549(1) 0.914(1) 0.069(9) Uani 1.00 d . . .
C9 C 0.678(2) 0.387(1) 0.754(1) 0.054(8) Uani 1.00 d . . .
C10 C 0.827(2) 0.462(1) 0.778(1) 0.058(8) Uani 1.00 d . . .
C11 C 0.680(1) 0.721(1) 0.752(1) 0.045(7) Uani 1.00 d . . .
C12 C 0.829(2) 0.641(1) 0.775(1) 0.064(8) Uani 1.00 d . . .
C13 C 0.506(2) 0.586(2) 0.956(1) 0.063(9) Uani 1.00 d . . .
C14 C 0.430(2) 0.501(2) 0.847(2) 0.074(10) Uani 1.00 d . . .
C15 C 0.836(2) 0.376(1) 1.014(2) 0.059(8) Uani 1.00 d . . .
C16 C 0.909(2) 0.374(1) 0.918(1) 0.059(8) Uani 1.00 d . . .
C17 C 0.763(2) 0.304(2) 0.886(1) 0.060(8) Uani 1.00 d . . .
C18 C 0.589(2) 0.477(2) 0.616(2) 0.08(1) Uani 1.00 d . . .
C19 C 0.739(2) 0.547(2) 0.639(2) 0.08(1) Uani 1.00 d . . .
C20 C 0.596(2) 0.629(2) 0.617(2) 0.075(10) Uani 1.00 d . . .
C21 C 0.772(2) 0.805(1) 0.892(2) 0.066(9) Uani 1.00 d . . .
C22 C 0.917(2) 0.725(1) 0.916(2) 0.071(9) Uani 1.00 d . . .
C23 C 0.844(2) 0.726(2) 1.011(2) 0.073(10) Uani 1.00 d . . .
C24 C 0.195(2) 0.721(2) 0.740(2) 0.071(10) Uani 1.00 d . . .
C25 C 0.170(3) 0.756(2) 0.676(2) 0.11(2) Uani 1.00 d . . .
C26 C 0.090(3) 0.734(3) 0.626(2) 0.12(2) Uani 1.00 d . . .
C27 C 0.039(2) 0.679(3) 0.640(2) 0.11(2) Uani 1.00 d . . .
C28 C 0.069(2) 0.642(3) 0.708(2) 0.11(2) Uani 1.00 d . . .
C29 C 0.150(3) 0.664(2) 0.755(2) 0.10(1) Uani 1.00 d . . .
C30 C 0.264(2) 0.776(1) 0.880(1) 0.065(9) Uani 1.00 d . . .
C31 C 0.182(2) 0.805(2) 0.862(2) 0.08(1) Uani 1.00 d . . .
C32 C 0.163(2) 0.832(2) 0.920(1) 0.08(1) Uani 1.00 d . . .
C33 C 0.226(3) 0.831(2) 0.985(2) 0.10(1) Uani 1.00 d . . .
C34 C 0.306(2) 0.802(2) 1.000(2) 0.10(1) Uani 1.00 d . . .
C35 C 0.325(3) 0.768(2) 0.944(2) 0.12(1) Uani 1.00 d . . .
C36 C 0.330(2) 0.830(2) 0.776(1) 0.08(1) Uani 1.00 d . . .
C37 C 0.300(3) 0.902(2) 0.784(2) 0.10(1) Uani 1.00 d . . .
C38 C 0.330(3) 0.963(2) 0.755(2) 0.11(2) Uani 1.00 d . . .
C39 C 0.382(3) 0.952(2) 0.725(2) 0.10(1) Uani 1.00 d . . .
C40 C 0.410(2) 0.885(3) 0.717(2) 0.09(1) Uani 1.00 d . . .
C41 C 0.383(2) 0.821(2) 0.738(2) 0.10(1) Uani 1.00 d . . .
Cl1 Cl 0.144(1) 0.050(1) 0.952(1) 0.186(9) Uiso 0.80 d P . .
Cl2 Cl 0.209(2) 0.070(2) 0.853(2) 0.25(1) Uiso 0.80 d P . .
C42 C 0.235(6) 0.053(6) 0.935(5) 0.24(3) Uiso 0.80 d P . .
Cl3 Cl 0.445(2) 0.143(2) 0.021(2) 0.25(2) Uiso 0.65 d P . .
Cl4 Cl 0.440(4) 0.016(3) 0.075(3) 0.39(2) Uiso 0.65 d P . .
C43 C 0.496(6) 0.086(5) 0.075(5) 0.17(2) Uiso 0.65 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Au Au -2.013 8.802
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Ir Ir -1.444 7.990
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
P P 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Ru Ru -1.259 0.836
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cl Cl 0.148 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
IR7 AU P 175.9(2) 1_555 1_555 1_555 yes
IR2 IR1 IR3 59.43(3) 1_555 1_555 1_555 yes
IR2 IR1 IR4 89.33(4) 1_555 1_555 1_555 yes
IR2 IR1 IR5 59.80(4) 1_555 1_555 1_555 yes
IR2 IR1 IR7 58.42(4) 1_555 1_555 1_555 yes
IR2 IR1 RU1 120.45(7) 1_555 1_555 1_555 yes
IR2 IR1 C1 142.5(8) 1_555 1_555 1_555 yes
IR2 IR1 C2 96.4(7) 1_555 1_555 1_555 yes
IR3 IR1 IR4 59.79(3) 1_555 1_555 1_555 yes
IR3 IR1 IR5 89.27(4) 1_555 1_555 1_555 yes
IR3 IR1 IR7 57.66(3) 1_555 1_555 1_555 yes
IR3 IR1 RU1 120.86(6) 1_555 1_555 1_555 yes
IR3 IR1 C1 93.6(8) 1_555 1_555 1_555 yes
IR3 IR1 C2 146.6(8) 1_555 1_555 1_555 yes
IR4 IR1 IR5 59.36(4) 1_555 1_555 1_555 yes
IR4 IR1 IR7 117.45(4) 1_555 1_555 1_555 yes
IR4 IR1 RU1 61.07(5) 1_555 1_555 1_555 yes
IR4 IR1 C1 99.1(7) 1_555 1_555 1_555 yes
IR4 IR1 C2 149.3(9) 1_555 1_555 1_555 yes
IR5 IR1 IR7 118.18(4) 1_555 1_555 1_555 yes
IR5 IR1 RU1 60.66(6) 1_555 1_555 1_555 yes
IR5 IR1 C1 152.7(7) 1_555 1_555 1_555 yes
IR5 IR1 C2 97.9(9) 1_555 1_555 1_555 yes
IR7 IR1 RU1 178.38(7) 1_555 1_555 1_555 yes
IR7 IR1 C1 85.7(8) 1_555 1_555 1_555 yes
IR7 IR1 C2 90.8(9) 1_555 1_555 1_555 yes
RU1 IR1 C1 95.2(7) 1_555 1_555 1_555 yes
RU1 IR1 C2 90.5(9) 1_555 1_555 1_555 yes
C1 IR1 C2 94(1) 1_555 1_555 1_555 yes
IR1 IR2 IR3 60.41(3) 1_555 1_555 1_555 yes
IR1 IR2 IR5 60.26(4) 1_555 1_555 1_555 yes
IR1 IR2 IR6 90.28(4) 1_555 1_555 1_555 yes
IR1 IR2 IR7 62.61(4) 1_555 1_555 1_555 yes
IR1 IR2 RU2 120.41(6) 1_555 1_555 1_555 yes
IR1 IR2 C3 94.8(8) 1_555 1_555 1_555 yes
IR1 IR2 C4 149.8(9) 1_555 1_555 1_555 yes
IR3 IR2 IR5 90.11(4) 1_555 1_555 1_555 yes
IR3 IR2 IR6 59.96(4) 1_555 1_555 1_555 yes
IR3 IR2 IR7 59.34(4) 1_555 1_555 1_555 yes
IR3 IR2 RU2 120.19(6) 1_555 1_555 1_555 yes
IR3 IR2 C3 146.1(9) 1_555 1_555 1_555 yes
IR3 IR2 C4 97.0(8) 1_555 1_555 1_555 yes
IR5 IR2 IR6 59.81(3) 1_555 1_555 1_555 yes
IR5 IR2 IR7 122.82(4) 1_555 1_555 1_555 yes
IR5 IR2 RU2 60.14(5) 1_555 1_555 1_555 yes
IR5 IR2 C3 97.0(9) 1_555 1_555 1_555 yes
IR5 IR2 C4 145.5(9) 1_555 1_555 1_555 yes
IR6 IR2 IR7 119.22(4) 1_555 1_555 1_555 yes
IR6 IR2 RU2 60.24(5) 1_555 1_555 1_555 yes
IR6 IR2 C3 149.4(9) 1_555 1_555 1_555 yes
IR6 IR2 C4 95.0(9) 1_555 1_555 1_555 yes
IR7 IR2 RU2 176.62(6) 1_555 1_555 1_555 yes
IR7 IR2 C3 89.6(9) 1_555 1_555 1_555 yes
IR7 IR2 C4 89.1(9) 1_555 1_555 1_555 yes
RU2 IR2 C3 91.6(9) 1_555 1_555 1_555 yes
RU2 IR2 C4 87.6(9) 1_555 1_555 1_555 yes
C3 IR2 C4 95(1) 1_555 1_555 1_555 yes
IR1 IR3 IR2 60.16(3) 1_555 1_555 1_555 yes
IR1 IR3 IR4 59.92(3) 1_555 1_555 1_555 yes
IR1 IR3 IR6 90.34(4) 1_555 1_555 1_555 yes
IR1 IR3 IR7 62.88(4) 1_555 1_555 1_555 yes
IR1 IR3 RU3 119.87(6) 1_555 1_555 1_555 yes
IR1 IR3 C5 148.0(8) 1_555 1_555 1_555 yes
IR1 IR3 C6 97.1(8) 1_555 1_555 1_555 yes
IR2 IR3 IR4 89.82(4) 1_555 1_555 1_555 yes
IR2 IR3 IR6 60.32(4) 1_555 1_555 1_555 yes
IR2 IR3 IR7 60.41(4) 1_555 1_555 1_555 yes
IR2 IR3 RU3 120.94(7) 1_555 1_555 1_555 yes
IR2 IR3 C5 95.6(8) 1_555 1_555 1_555 yes
IR2 IR3 C6 148.6(8) 1_555 1_555 1_555 yes
IR4 IR3 IR6 59.80(4) 1_555 1_555 1_555 yes
IR4 IR3 IR7 122.79(4) 1_555 1_555 1_555 yes
IR4 IR3 RU3 59.98(5) 1_555 1_555 1_555 yes
IR4 IR3 C5 147.1(10) 1_555 1_555 1_555 yes
IR4 IR3 C6 97.0(8) 1_555 1_555 1_555 yes
IR6 IR3 IR7 120.64(4) 1_555 1_555 1_555 yes
IR6 IR3 RU3 60.63(6) 1_555 1_555 1_555 yes
IR6 IR3 C5 95(1) 1_555 1_555 1_555 yes
IR6 IR3 C6 147.4(8) 1_555 1_555 1_555 yes
IR7 IR3 RU3 177.21(6) 1_555 1_555 1_555 yes
IR7 IR3 C5 87.5(9) 1_555 1_555 1_555 yes
IR7 IR3 C6 90.7(9) 1_555 1_555 1_555 yes
RU3 IR3 C5 89.9(8) 1_555 1_555 1_555 yes
RU3 IR3 C6 88.5(9) 1_555 1_555 1_555 yes
C5 IR3 C6 95(1) 1_555 1_555 1_555 yes
IR1 IR4 IR3 60.29(3) 1_555 1_555 1_555 yes
IR1 IR4 IR5 60.55(4) 1_555 1_555 1_555 yes
IR1 IR4 IR6 90.66(4) 1_555 1_555 1_555 yes
IR1 IR4 RU1 58.74(5) 1_555 1_555 1_555 yes
IR1 IR4 RU3 120.63(6) 1_555 1_555 1_555 yes
IR1 IR4 C7 92.0(8) 1_555 1_555 1_555 yes
IR1 IR4 C8 146.7(7) 1_555 1_555 1_555 yes
IR3 IR4 IR5 90.24(4) 1_555 1_555 1_555 yes
IR3 IR4 IR6 59.98(4) 1_555 1_555 1_555 yes
IR3 IR4 RU1 119.03(6) 1_555 1_555 1_555 yes
IR3 IR4 RU3 60.36(5) 1_555 1_555 1_555 yes
IR3 IR4 C7 94.4(8) 1_555 1_555 1_555 yes
IR3 IR4 C8 150.3(7) 1_555 1_555 1_555 yes
IR5 IR4 IR6 60.23(3) 1_555 1_555 1_555 yes
IR5 IR4 RU1 60.28(5) 1_555 1_555 1_555 yes
IR5 IR4 RU3 121.05(6) 1_555 1_555 1_555 yes
IR5 IR4 C7 144.8(8) 1_555 1_555 1_555 yes
IR5 IR4 C8 97.2(8) 1_555 1_555 1_555 yes
IR6 IR4 RU1 120.49(5) 1_555 1_555 1_555 yes
IR6 IR4 RU3 60.82(5) 1_555 1_555 1_555 yes
IR6 IR4 C7 148.2(8) 1_555 1_555 1_555 yes
IR6 IR4 C8 99.2(8) 1_555 1_555 1_555 yes
RU1 IR4 RU3 178.28(8) 1_555 1_555 1_555 yes
RU1 IR4 C7 87.4(8) 1_555 1_555 1_555 yes
RU1 IR4 C8 89.3(7) 1_555 1_555 1_555 yes
RU3 IR4 C7 91.0(8) 1_555 1_555 1_555 yes
RU3 IR4 C8 91.6(7) 1_555 1_555 1_555 yes
C7 IR4 C8 95(1) 1_555 1_555 1_555 yes
IR1 IR5 IR2 59.94(4) 1_555 1_555 1_555 yes
IR1 IR5 IR4 60.09(4) 1_555 1_555 1_555 yes
IR1 IR5 IR6 90.25(4) 1_555 1_555 1_555 yes
IR1 IR5 RU1 58.72(6) 1_555 1_555 1_555 yes
IR1 IR5 RU2 120.10(6) 1_555 1_555 1_555 yes
IR1 IR5 C9 96.3(10) 1_555 1_555 1_555 yes
IR1 IR5 C10 145.4(7) 1_555 1_555 1_555 yes
IR2 IR5 IR4 89.83(4) 1_555 1_555 1_555 yes
IR2 IR5 IR6 60.09(4) 1_555 1_555 1_555 yes
IR2 IR5 RU1 118.65(7) 1_555 1_555 1_555 yes
IR2 IR5 RU2 60.16(6) 1_555 1_555 1_555 yes
IR2 IR5 C9 95.9(9) 1_555 1_555 1_555 yes
IR2 IR5 C10 150.6(7) 1_555 1_555 1_555 yes
IR4 IR5 IR6 59.97(3) 1_555 1_555 1_555 yes
IR4 IR5 RU1 60.65(5) 1_555 1_555 1_555 yes
IR4 IR5 RU2 120.31(6) 1_555 1_555 1_555 yes
IR4 IR5 C9 148.3(8) 1_555 1_555 1_555 yes
IR4 IR5 C10 95.2(7) 1_555 1_555 1_555 yes
IR6 IR5 RU1 120.61(5) 1_555 1_555 1_555 yes
IR6 IR5 RU2 60.33(5) 1_555 1_555 1_555 yes
IR6 IR5 C9 147.3(7) 1_555 1_555 1_555 yes
IR6 IR5 C10 97.8(7) 1_555 1_555 1_555 yes
RU1 IR5 RU2 178.14(8) 1_555 1_555 1_555 yes
RU1 IR5 C9 89.6(7) 1_555 1_555 1_555 yes
RU1 IR5 C10 88.7(7) 1_555 1_555 1_555 yes
RU2 IR5 C9 89.1(7) 1_555 1_555 1_555 yes
RU2 IR5 C10 92.7(7) 1_555 1_555 1_555 yes
C9 IR5 C10 94(1) 1_555 1_555 1_555 yes
IR2 IR6 IR3 59.72(4) 1_555 1_555 1_555 yes
IR2 IR6 IR4 89.73(4) 1_555 1_555 1_555 yes
IR2 IR6 IR5 60.10(4) 1_555 1_555 1_555 yes
IR2 IR6 RU2 60.12(6) 1_555 1_555 1_555 yes
IR2 IR6 RU3 119.87(7) 1_555 1_555 1_555 yes
IR2 IR6 C11 97.1(7) 1_555 1_555 1_555 yes
IR2 IR6 C12 149.0(7) 1_555 1_555 1_555 yes
IR3 IR6 IR4 60.23(4) 1_555 1_555 1_555 yes
IR3 IR6 IR5 90.14(4) 1_555 1_555 1_555 yes
IR3 IR6 RU2 119.84(6) 1_555 1_555 1_555 yes
IR3 IR6 RU3 60.15(6) 1_555 1_555 1_555 yes
IR3 IR6 C11 96.6(9) 1_555 1_555 1_555 yes
IR3 IR6 C12 147.0(8) 1_555 1_555 1_555 yes
IR4 IR6 IR5 59.80(3) 1_555 1_555 1_555 yes
IR4 IR6 RU2 120.00(6) 1_555 1_555 1_555 yes
IR4 IR6 RU3 59.95(5) 1_555 1_555 1_555 yes
IR4 IR6 C11 148.0(7) 1_555 1_555 1_555 yes
IR4 IR6 C12 95.8(7) 1_555 1_555 1_555 yes
IR5 IR6 RU2 60.20(5) 1_555 1_555 1_555 yes
IR5 IR6 RU3 119.75(5) 1_555 1_555 1_555 yes
IR5 IR6 C11 148.3(6) 1_555 1_555 1_555 yes
IR5 IR6 C12 96.8(7) 1_555 1_555 1_555 yes
RU2 IR6 RU3 179.95(7) 1_555 1_555 1_555 yes
RU2 IR6 C11 90.0(7) 1_555 1_555 1_555 yes
RU2 IR6 C12 91.1(8) 1_555 1_555 1_555 yes
RU3 IR6 C11 90.0(7) 1_555 1_555 1_555 yes
RU3 IR6 C12 88.9(8) 1_555 1_555 1_555 yes
C11 IR6 C12 94(1) 1_555 1_555 1_555 yes
AU IR7 IR1 166.99(6) 1_555 1_555 1_555 yes
AU IR7 IR2 109.01(5) 1_555 1_555 1_555 yes
AU IR7 IR3 111.40(5) 1_555 1_555 1_555 yes
AU IR7 C13 78.1(8) 1_555 1_555 1_555 yes
AU IR7 C14 79.1(9) 1_555 1_555 1_555 yes
IR1 IR7 IR2 58.97(4) 1_555 1_555 1_555 yes
IR1 IR7 IR3 59.45(3) 1_555 1_555 1_555 yes
IR1 IR7 C13 111.6(8) 1_555 1_555 1_555 yes
IR1 IR7 C14 107.8(9) 1_555 1_555 1_555 yes
IR2 IR7 IR3 60.24(4) 1_555 1_555 1_555 yes
IR2 IR7 C13 160.0(8) 1_555 1_555 1_555 yes
IR2 IR7 C14 104(1) 1_555 1_555 1_555 yes
IR3 IR7 C13 99.8(8) 1_555 1_555 1_555 yes
IR3 IR7 C14 163(1) 1_555 1_555 1_555 yes
C13 IR7 C14 95(1) 1_555 1_555 1_555 yes
IR1 RU1 IR4 60.19(5) 1_555 1_555 1_555 yes
IR1 RU1 IR5 60.62(5) 1_555 1_555 1_555 yes
IR1 RU1 C15 99.4(9) 1_555 1_555 1_555 yes
IR1 RU1 C16 160.7(9) 1_555 1_555 1_555 yes
IR1 RU1 C17 102.1(9) 1_555 1_555 1_555 yes
IR4 RU1 IR5 59.07(5) 1_555 1_555 1_555 yes
IR4 RU1 C15 103.4(7) 1_555 1_555 1_555 yes
IR4 RU1 C16 102.3(8) 1_555 1_555 1_555 yes
IR4 RU1 C17 155.6(7) 1_555 1_555 1_555 yes
IR5 RU1 C15 157.6(8) 1_555 1_555 1_555 yes
IR5 RU1 C16 104.4(9) 1_555 1_555 1_555 yes
IR5 RU1 C17 98.4(7) 1_555 1_555 1_555 yes
C15 RU1 C16 92(1) 1_555 1_555 1_555 yes
C15 RU1 C17 95(1) 1_555 1_555 1_555 yes
C16 RU1 C17 91(1) 1_555 1_555 1_555 yes
IR2 RU2 IR5 59.69(5) 1_555 1_555 1_555 yes
IR2 RU2 IR6 59.65(5) 1_555 1_555 1_555 yes
IR2 RU2 C18 103(1) 1_555 1_555 1_555 yes
IR2 RU2 C19 156.1(8) 1_555 1_555 1_555 yes
IR2 RU2 C20 104(1) 1_555 1_555 1_555 yes
IR5 RU2 IR6 59.46(4) 1_555 1_555 1_555 yes
IR5 RU2 C18 104.0(10) 1_555 1_555 1_555 yes
IR5 RU2 C19 99.2(9) 1_555 1_555 1_555 yes
IR5 RU2 C20 159(1) 1_555 1_555 1_555 yes
IR6 RU2 C18 160(1) 1_555 1_555 1_555 yes
IR6 RU2 C19 101.1(9) 1_555 1_555 1_555 yes
IR6 RU2 C20 101.6(9) 1_555 1_555 1_555 yes
C18 RU2 C19 91(1) 1_555 1_555 1_555 yes
C18 RU2 C20 92(1) 1_555 1_555 1_555 yes
C19 RU2 C20 92(1) 1_555 1_555 1_555 yes
IR3 RU3 IR4 59.67(5) 1_555 1_555 1_555 yes
IR3 RU3 IR6 59.22(5) 1_555 1_555 1_555 yes
IR3 RU3 C21 102.0(9) 1_555 1_555 1_555 yes
IR3 RU3 C22 158.8(9) 1_555 1_555 1_555 yes
IR3 RU3 C23 100.1(10) 1_555 1_555 1_555 yes
IR4 RU3 IR6 59.23(5) 1_555 1_555 1_555 yes
IR4 RU3 C21 158.2(8) 1_555 1_555 1_555 yes
IR4 RU3 C22 101.3(8) 1_555 1_555 1_555 yes
IR4 RU3 C23 101(1) 1_555 1_555 1_555 yes
IR6 RU3 C21 102.2(9) 1_555 1_555 1_555 yes
IR6 RU3 C22 104.2(10) 1_555 1_555 1_555 yes
IR6 RU3 C23 156(1) 1_555 1_555 1_555 yes
C21 RU3 C22 94(1) 1_555 1_555 1_555 yes
C21 RU3 C23 92(1) 1_555 1_555 1_555 yes
C22 RU3 C23 92(1) 1_555 1_555 1_555 yes
AU P C24 116(1) 1_555 1_555 1_555 yes
AU P C30 112.6(8) 1_555 1_555 1_555 yes
AU P C36 109(1) 1_555 1_555 1_555 yes
C24 P C30 104(1) 1_555 1_555 1_555 yes
C24 P C36 107(1) 1_555 1_555 1_555 yes
C30 P C36 106(1) 1_555 1_555 1_555 yes
IR1 C1 O1 175(2) 1_555 1_555 1_555 yes
IR1 C2 O2 179(2) 1_555 1_555 1_555 yes
IR2 C3 O3 178(2) 1_555 1_555 1_555 yes
IR2 C4 O4 174(2) 1_555 1_555 1_555 yes
IR3 C5 O5 175(2) 1_555 1_555 1_555 yes
IR3 C6 O6 178(2) 1_555 1_555 1_555 yes
IR4 C7 O7 179(2) 1_555 1_555 1_555 yes
IR4 C8 O8 176(2) 1_555 1_555 1_555 yes
IR5 C9 O9 179(2) 1_555 1_555 1_555 yes
IR5 C10 O10 179(2) 1_555 1_555 1_555 yes
IR6 C11 O11 178(1) 1_555 1_555 1_555 yes
IR6 C12 O12 176(2) 1_555 1_555 1_555 yes
IR7 C13 O13 178(2) 1_555 1_555 1_555 yes
IR7 C14 O14 170(2) 1_555 1_555 1_555 yes
RU1 C15 O15 177(2) 1_555 1_555 1_555 yes
RU1 C16 O16 176(2) 1_555 1_555 1_555 yes
RU1 C17 O17 178(2) 1_555 1_555 1_555 yes
RU2 C18 O18 176(3) 1_555 1_555 1_555 yes
RU2 C19 O19 176(3) 1_555 1_555 1_555 yes
RU2 C20 O20 178(2) 1_555 1_555 1_555 yes
RU3 C21 O21 178(2) 1_555 1_555 1_555 yes
RU3 C22 O22 177(2) 1_555 1_555 1_555 yes
RU3 C23 O23 176(3) 1_555 1_555 1_555 yes
P C24 C25 120(2) 1_555 1_555 1_555 yes
P C24 C29 116(2) 1_555 1_555 1_555 yes
C25 C24 C29 123(2) 1_555 1_555 1_555 yes
C24 C25 C26 117(3) 1_555 1_555 1_555 yes
C25 C26 C27 122(3) 1_555 1_555 1_555 yes
C26 C27 C28 118(3) 1_555 1_555 1_555 yes
C27 C28 C29 116(3) 1_555 1_555 1_555 yes
C24 C29 C28 121(3) 1_555 1_555 1_555 yes
P C30 C31 115(2) 1_555 1_555 1_555 yes
P C30 C35 116(2) 1_555 1_555 1_555 yes
C31 C30 C35 127(3) 1_555 1_555 1_555 yes
C30 C31 C32 114(2) 1_555 1_555 1_555 yes
C31 C32 C33 118(3) 1_555 1_555 1_555 yes
C32 C33 C34 125(4) 1_555 1_555 1_555 yes
C33 C34 C35 117(3) 1_555 1_555 1_555 yes
C30 C35 C34 115(3) 1_555 1_555 1_555 yes
P C36 C37 120(2) 1_555 1_555 1_555 yes
P C36 C41 118(2) 1_555 1_555 1_555 yes
C37 C36 C41 120(3) 1_555 1_555 1_555 yes
C36 C37 C38 115(4) 1_555 1_555 1_555 yes
C37 C38 C39 120(3) 1_555 1_555 1_555 yes
C38 C39 C40 123(4) 1_555 1_555 1_555 yes
C39 C40 C41 121(3) 1_555 1_555 1_555 yes
C36 C41 C40 117(3) 1_555 1_555 1_555 yes
CL1 C42 CL2 107(4) 1_555 1_555 1_555 yes
CL3 C43 CL4 110(5) 1_555 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
AU IR7 2.619(2) 1_555 1_555 yes
AU P 2.269(8) 1_555 1_555 yes
IR1 IR2 2.745(1) 1_555 1_555 yes
IR1 IR3 2.751(1) 1_555 1_555 yes
IR1 IR4 2.741(1) 1_555 1_555 yes
IR1 IR5 2.754(2) 1_555 1_555 yes
IR1 IR7 2.844(1) 1_555 1_555 yes
IR1 RU1 2.701(2) 1_555 1_555 yes
IR1 C1 1.94(3) 1_555 1_555 yes
IR1 C2 1.92(3) 1_555 1_555 yes
IR2 IR3 2.724(1) 1_555 1_555 yes
IR2 IR5 2.741(1) 1_555 1_555 yes
IR2 IR6 2.740(1) 1_555 1_555 yes
IR2 IR7 2.729(2) 1_555 1_555 yes
IR2 RU2 2.754(3) 1_555 1_555 yes
IR2 C3 1.93(3) 1_555 1_555 yes
IR2 C4 1.89(3) 1_555 1_555 yes
IR3 IR4 2.738(1) 1_555 1_555 yes
IR3 IR6 2.731(2) 1_555 1_555 yes
IR3 IR7 2.699(1) 1_555 1_555 yes
IR3 RU3 2.757(2) 1_555 1_555 yes
IR3 C5 1.89(3) 1_555 1_555 yes
IR3 C6 1.93(3) 1_555 1_555 yes
IR4 IR5 2.721(1) 1_555 1_555 yes
IR4 IR6 2.726(1) 1_555 1_555 yes
IR4 RU1 2.765(2) 1_555 1_555 yes
IR4 RU3 2.746(2) 1_555 1_555 yes
IR4 C7 1.91(2) 1_555 1_555 yes
IR4 C8 1.91(4) 1_555 1_555 yes
IR5 IR6 2.733(1) 1_555 1_555 yes
IR5 RU1 2.755(2) 1_555 1_555 yes
IR5 RU2 2.753(2) 1_555 1_555 yes
IR5 C9 1.90(2) 1_555 1_555 yes
IR5 C10 1.87(3) 1_555 1_555 yes
IR6 RU2 2.757(2) 1_555 1_555 yes
IR6 RU3 2.770(2) 1_555 1_555 yes
IR6 C11 1.95(2) 1_555 1_555 yes
IR6 C12 1.92(3) 1_555 1_555 yes
IR7 C13 1.83(3) 1_555 1_555 yes
IR7 C14 1.80(3) 1_555 1_555 yes
RU1 C15 1.93(3) 1_555 1_555 yes
RU1 C16 1.87(3) 1_555 1_555 yes
RU1 C17 1.87(3) 1_555 1_555 yes
RU2 C18 1.89(3) 1_555 1_555 yes
RU2 C19 1.95(4) 1_555 1_555 yes
RU2 C20 1.88(3) 1_555 1_555 yes
RU3 C21 1.91(2) 1_555 1_555 yes
RU3 C22 1.87(3) 1_555 1_555 yes
RU3 C23 1.89(3) 1_555 1_555 yes
P C24 1.81(3) 1_555 1_555 yes
P C30 1.87(4) 1_555 1_555 yes
P C36 1.82(4) 1_555 1_555 yes
O1 C1 1.10(4) 1_555 1_555 yes
O2 C2 1.14(4) 1_555 1_555 yes
O3 C3 1.12(4) 1_555 1_555 yes
O4 C4 1.16(3) 1_555 1_555 yes
O5 C5 1.12(3) 1_555 1_555 yes
O6 C6 1.08(4) 1_555 1_555 yes
O7 C7 1.09(3) 1_555 1_555 yes
O8 C8 1.16(4) 1_555 1_555 yes
O9 C9 1.12(3) 1_555 1_555 yes
O10 C10 1.16(4) 1_555 1_555 yes
O11 C11 1.09(3) 1_555 1_555 yes
O12 C12 1.13(4) 1_555 1_555 yes
O13 C13 1.15(4) 1_555 1_555 yes
O14 C14 1.20(4) 1_555 1_555 yes
O15 C15 1.12(4) 1_555 1_555 yes
O16 C16 1.17(4) 1_555 1_555 yes
O17 C17 1.17(3) 1_555 1_555 yes
O18 C18 1.16(4) 1_555 1_555 yes
O19 C19 1.02(6) 1_555 1_555 yes
O20 C20 1.12(4) 1_555 1_555 yes
O21 C21 1.10(3) 1_555 1_555 yes
O22 C22 1.16(4) 1_555 1_555 yes
O23 C23 1.10(4) 1_555 1_555 yes
C24 C25 1.40(5) 1_555 1_555 yes
C24 C29 1.40(5) 1_555 1_555 yes
C25 C26 1.45(5) 1_555 1_555 yes
C26 C27 1.42(7) 1_555 1_555 yes
C27 C28 1.49(6) 1_555 1_555 yes
C28 C29 1.43(5) 1_555 1_555 yes
C30 C31 1.43(4) 1_555 1_555 yes
C30 C35 1.39(4) 1_555 1_555 yes
C31 C32 1.46(5) 1_555 1_555 yes
C32 C33 1.39(5) 1_555 1_555 yes
C33 C34 1.40(6) 1_555 1_555 yes
C34 C35 1.46(6) 1_555 1_555 yes
C36 C37 1.43(5) 1_555 1_555 yes
C36 C41 1.43(5) 1_555 1_555 yes
C37 C38 1.44(6) 1_555 1_555 yes
C38 C39 1.29(7) 1_555 1_555 yes
C39 C40 1.34(6) 1_555 1_555 yes
C40 C41 1.37(6) 1_555 1_555 yes
CL1 C42 1.7(1) 1_555 1_555 yes
CL2 C42 1.6(1) 1_555 1_555 yes
CL3 C43 1.55(9) 1_555 1_555 yes
CL4 C43 1.6(1) 1_555 1_555 yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
AU IR7 2.619(2) 1_555 1_555 ?
IR1 IR2 2.745(1) 1_555 1_555 ?
IR1 IR3 2.751(1) 1_555 1_555 ?
IR1 IR4 2.741(1) 1_555 1_555 ?
IR1 IR5 2.754(2) 1_555 1_555 ?
IR1 IR7 2.844(1) 1_555 1_555 ?
IR1 RU1 2.701(2) 1_555 1_555 ?
IR2 IR3 2.724(1) 1_555 1_555 ?
IR2 IR5 2.741(1) 1_555 1_555 ?
IR2 IR6 2.740(1) 1_555 1_555 ?
IR2 IR7 2.729(2) 1_555 1_555 ?
IR2 RU2 2.754(3) 1_555 1_555 ?
IR3 IR4 2.738(1) 1_555 1_555 ?
IR3 IR6 2.731(2) 1_555 1_555 ?
IR3 IR7 2.699(1) 1_555 1_555 ?
IR3 RU3 2.757(2) 1_555 1_555 ?
IR4 IR5 2.721(1) 1_555 1_555 ?
IR4 IR6 2.726(1) 1_555 1_555 ?
IR4 RU1 2.765(2) 1_555 1_555 ?
IR4 RU3 2.746(2) 1_555 1_555 ?
IR5 IR6 2.733(1) 1_555 1_555 ?
IR5 RU1 2.755(2) 1_555 1_555 ?
IR5 RU2 2.753(2) 1_555 1_555 ?
IR6 RU2 2.757(2) 1_555 1_555 ?
IR6 RU3 2.770(2) 1_555 1_555 ?
