#------------------------------------------------------------------------------
#$Date: 2016-03-21 11:09:19 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178682 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/93/4079323.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_4079323
loop_
_publ_author_name
'Adams, Richard D.'
'Chen, Mingwei'
_publ_section_title
;
 Synthesis and Structures of Iridium--Gold Carbonyl Cluster Compounds
 Containing Methyl and σ-Aryl Ligands
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              6457
_journal_paper_doi               10.1021/om300678c
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C89 H72 Au4 Ir4 O9 P4'
_chemical_formula_weight         2966.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 112.8570(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.4673(12)
_cell_length_b                   15.1658(8)
_cell_length_c                   26.0618(13)
_cell_measurement_reflns_used    5527
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      23.01
_cell_measurement_theta_min      2.61
_cell_volume                     8547.1(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0634
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            105119
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         0.94
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    13.169
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.706079
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5448
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.035
_refine_diff_density_min         -1.431
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     849
_refine_ls_number_reflns         15089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0347
_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)+(0.0340P)²+30.3561P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                11382
_reflns_number_total             15089
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300678c_si_002.cif
_cod_data_source_block           compound6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4079323
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
C5S C 0.4600(18) 0.960(3) 0.4633(18) 0.32(2) Uiso 1 1 d .
H5S H 0.4556 0.9249 0.4326 0.390 Uiso 1 1 calc R
C6S C 0.4877(17) 0.935(2) 0.5228(16) 0.277(16) Uiso 1 1 d .
H6S H 0.4704 0.9083 0.5453 0.332 Uiso 1 1 calc R
C4S C 0.4452(11) 1.0316(16) 0.4639(9) 0.170(9) Uiso 1 1 d .
H4S H 0.4079 1.0591 0.4585 0.205 Uiso 1 1 calc R
Ir1 Ir 0.178299(17) 0.26878(2) 0.247825(14) 0.04602(10) Uani 1 1 d .
Ir2 Ir 0.292461(15) 0.38015(2) 0.279411(12) 0.03815(9) Uani 1 1 d .
Ir3 Ir 0.229620(18) 0.28703(2) 0.170088(14) 0.04762(10) Uani 1 1 d .
Ir4 Ir 0.292031(18) 0.20033(2) 0.267342(15) 0.05006(10) Uani 1 1 d .
Au1 Au 0.299471(18) 0.45894(2) 0.188188(14) 0.04886(10) Uani 1 1 d .
Au2 Au 0.191294(16) 0.47257(2) 0.210406(13) 0.04635(10) Uani 1 1 d .
Au3 Au 0.296512(17) 0.55697(2) 0.291642(14) 0.04699(10) Uani 1 1 d .
Au4 Au 0.209070(17) 0.43505(3) 0.321160(14) 0.05068(10) Uani 1 1 d .
P1 P 0.35064(13) 0.50932(17) 0.13490(10) 0.0560(7) Uani 1 1 d .
P2 P 0.11181(12) 0.56699(16) 0.16186(10) 0.0532(6) Uani 1 1 d .
P3 P 0.34348(12) 0.68844(16) 0.32720(10) 0.0506(6) Uani 1 1 d .
P4 P 0.18062(12) 0.47331(17) 0.39272(10) 0.0513(6) Uani 1 1 d .
C1 C 0.1393(5) 0.3070(6) 0.1637(4) 0.062(3) Uani 1 1 d .
C2 C 0.2337(5) 0.1970(6) 0.3142(4) 0.056(2) Uani 1 1 d .
C3 C 0.3131(6) 0.2290(7) 0.1938(4) 0.065(3) Uani 1 1 d .
C4 C 0.1286(5) 0.1490(6) 0.2187(4) 0.066(3) Uani 1 1 d .
H4A H 0.1141 0.1272 0.2461 0.100 Uiso 1 1 calc R
H4B H 0.1554 0.1062 0.2126 0.100 Uiso 1 1 calc R
H4C H 0.0940 0.1599 0.1845 0.100 Uiso 1 1 calc R
C5 C 0.1935(6) 0.1739(7) 0.1192(4) 0.078(3) Uani 1 1 d .
H5A H 0.2199 0.1588 0.1001 0.117 Uiso 1 1 calc R
H5B H 0.1527 0.1867 0.0924 0.117 Uiso 1 1 calc R
H5C H 0.1915 0.1254 0.1421 0.117 Uiso 1 1 calc R
C11 C 0.1144(5) 0.2941(6) 0.2690(4) 0.054(2) Uani 1 1 d .
C13 C 0.2475(4) 0.4953(6) 0.4567(4) 0.054(2) Uani 1 1 d .
C14 C 0.2484(6) 0.4753(8) 0.5090(4) 0.075(3) Uani 1 1 d .
H14 H 0.2133 0.4524 0.5126 0.090 Uiso 1 1 calc R
C15 C 0.3015(7) 0.4896(9) 0.5555(5) 0.095(4) Uani 1 1 d .
H15 H 0.3020 0.4761 0.5905 0.114 Uiso 1 1 calc R
C16 C 0.3542(6) 0.5238(8) 0.5511(5) 0.087(4) Uani 1 1 d .
H16 H 0.3896 0.5333 0.5829 0.105 Uiso 1 1 calc R
C17 C 0.3537(5) 0.5429(7) 0.5009(5) 0.070(3) Uani 1 1 d .
H17 H 0.3890 0.5662 0.4980 0.084 Uiso 1 1 calc R
C18 C 0.3016(5) 0.5287(6) 0.4532(4) 0.058(3) Uani 1 1 d .
H18 H 0.3024 0.5413 0.4186 0.070 Uiso 1 1 calc R
C21 C 0.3197(4) 0.3642(6) 0.3569(4) 0.052(2) Uani 1 1 d .
C22 C 0.3731(5) 0.3811(7) 0.2816(4) 0.063(3) Uani 1 1 d .
C23 C 0.1312(5) 0.5683(7) 0.3824(4) 0.057(3) Uani 1 1 d .
C24 C 0.0855(7) 0.5835(11) 0.3310(5) 0.121(6) Uani 1 1 d .
H24 H 0.0819 0.5458 0.3017 0.145 Uiso 1 1 calc R
C25 C 0.0453(7) 0.6524(13) 0.3216(6) 0.133(7) Uani 1 1 d .
H25 H 0.0141 0.6593 0.2865 0.160 Uiso 1 1 calc R
C26 C 0.0499(6) 0.7102(9) 0.3618(8) 0.102(5) Uani 1 1 d .
H26 H 0.0232 0.7582 0.3544 0.122 Uiso 1 1 calc R
C27 C 0.0943(7) 0.6977(9) 0.4139(8) 0.119(6) Uani 1 1 d .
H27 H 0.0974 0.7362 0.4426 0.143 Uiso 1 1 calc R
C28 C 0.1351(5) 0.6259(8) 0.4237(6) 0.095(4) Uani 1 1 d .
H28 H 0.1654 0.6176 0.4592 0.114 Uiso 1 1 calc R
C31 C 0.2204(5) 0.3381(6) 0.1029(4) 0.058(3) Uani 1 1 d .
C33 C 0.1440(4) 0.3846(6) 0.4141(4) 0.052(2) Uani 1 1 d .
C34 C 0.1736(5) 0.3038(7) 0.4245(4) 0.071(3) Uani 1 1 d .
H34 H 0.2090 0.2965 0.4171 0.085 Uiso 1 1 calc R
C35 C 0.1519(6) 0.2334(8) 0.4456(5) 0.080(3) Uani 1 1 d .
H35 H 0.1723 0.1794 0.4521 0.096 Uiso 1 1 calc R
C36 C 0.1014(6) 0.2443(9) 0.4563(5) 0.079(3) Uani 1 1 d .
H36 H 0.0881 0.1981 0.4724 0.095 Uiso 1 1 calc R
C37 C 0.0684(6) 0.3206(9) 0.4447(5) 0.089(4) Uani 1 1 d .
H37 H 0.0321 0.3249 0.4510 0.106 Uiso 1 1 calc R
C38 C 0.0893(5) 0.3928(7) 0.4231(5) 0.071(3) Uani 1 1 d .
H38 H 0.0670 0.4452 0.4149 0.086 Uiso 1 1 calc R
C41 C 0.3720(6) 0.1912(7) 0.3266(5) 0.078(4) Uani 1 1 d .
C42 C 0.2811(5) 0.0822(7) 0.2476(4) 0.067(3) Uani 1 1 d .
C43 C 0.3244(6) 0.6112(7) 0.0958(4) 0.065(3) Uani 1 1 d .
C44 C 0.2652(6) 0.6373(8) 0.0830(5) 0.090(4) Uani 1 1 d .
H44 H 0.2395 0.6059 0.0961 0.108 Uiso 1 1 calc R
C45 C 0.2436(8) 0.7122(10) 0.0499(7) 0.121(6) Uani 1 1 d .
H45 H 0.2027 0.7295 0.0399 0.145 Uiso 1 1 calc R
C46 C 0.2807(9) 0.7596(11) 0.0324(6) 0.124(6) Uani 1 1 d .
H46 H 0.2658 0.8106 0.0116 0.148 Uiso 1 1 calc R
C47 C 0.3405(9) 0.7332(10) 0.0449(7) 0.119(5) Uani 1 1 d .
H47 H 0.3657 0.7645 0.0312 0.142 Uiso 1 1 calc R
C48 C 0.3633(7) 0.6596(8) 0.0782(6) 0.095(4) Uani 1 1 d .
H48 H 0.4044 0.6430 0.0887 0.114 Uiso 1 1 calc R
C49 C 0.4325(5) 0.5267(6) 0.1772(4) 0.060(3) Uani 1 1 d .
C50 C 0.4488(6) 0.5612(7) 0.2298(5) 0.075(3) Uani 1 1 d .
H50 H 0.4183 0.5755 0.2429 0.091 Uiso 1 1 calc R
C51 C 0.5100(7) 0.5746(9) 0.2632(6) 0.096(4) Uani 1 1 d .
H51 H 0.5209 0.5999 0.2982 0.115 Uiso 1 1 calc R
C52 C 0.5541(6) 0.5508(8) 0.2449(7) 0.096(4) Uani 1 1 d .
H52 H 0.5954 0.5584 0.2682 0.115 Uiso 1 1 calc R
C53 C 0.5400(7) 0.5160(9) 0.1933(7) 0.103(5) Uani 1 1 d .
H53 H 0.5711 0.4998 0.1813 0.123 Uiso 1 1 calc R
C54 C 0.4782(5) 0.5053(7) 0.1591(5) 0.076(3) Uani 1 1 d .
H54 H 0.4676 0.4832 0.1233 0.091 Uiso 1 1 calc R
C55 C 0.3489(5) 0.4283(7) 0.0831(4) 0.061(3) Uani 1 1 d .
C56 C 0.3212(6) 0.4444(9) 0.0268(5) 0.089(4) Uani 1 1 d .
H56 H 0.3047 0.4997 0.0140 0.107 Uiso 1 1 calc R
C57 C 0.3181(9) 0.3788(14) -0.0101(6) 0.129(7) Uani 1 1 d .
H57 H 0.3002 0.3902 -0.0481 0.155 Uiso 1 1 calc R
C58 C 0.3409(9) 0.2973(13) 0.0079(8) 0.127(7) Uani 1 1 d .
H58 H 0.3383 0.2534 -0.0179 0.153 Uiso 1 1 calc R
C59 C 0.3668(7) 0.2794(9) 0.0619(7) 0.106(5) Uani 1 1 d .
H59 H 0.3812 0.2228 0.0736 0.127 Uiso 1 1 calc R
C60 C 0.3727(6) 0.3452(8) 0.1013(5) 0.084(4) Uani 1 1 d .
H60 H 0.3923 0.3333 0.1391 0.101 Uiso 1 1 calc R
C61 C 0.0388(7) 0.5454(9) 0.1696(6) 0.1042(11) Uani 1 1 d .
C62 C -0.0041(7) 0.6115(9) 0.1575(6) 0.1042(11) Uani 1 1 d .
H62 H 0.0029 0.6677 0.1470 0.125 Uiso 1 1 calc R
C63 C -0.0609(7) 0.5871(9) 0.1622(6) 0.1042(11) Uani 1 1 d .
H63 H -0.0929 0.6281 0.1519 0.125 Uiso 1 1 calc R
C64 C -0.0705(7) 0.5078(9) 0.1809(5) 0.1042(11) Uani 1 1 d .
H64 H -0.1078 0.4948 0.1839 0.125 Uiso 1 1 calc R
C65 C -0.0241(7) 0.4475(9) 0.1953(6) 0.1042(11) Uani 1 1 d .
H65 H -0.0288 0.3928 0.2093 0.125 Uiso 1 1 calc R
C66 C 0.0308(7) 0.4683(9) 0.1888(6) 0.1042(11) Uani 1 1 d .
H66 H 0.0623 0.4266 0.1982 0.125 Uiso 1 1 calc R
C67 C 0.0895(7) 0.5695(9) 0.0866(6) 0.1042(11) Uani 1 1 d .
C68 C 0.1172(7) 0.5166(9) 0.0634(6) 0.1042(11) Uani 1 1 d .
H68 H 0.1461 0.4762 0.0855 0.125 Uiso 1 1 calc R
C69 C 0.1038(7) 0.5195(9) 0.0042(6) 0.1042(11) Uani 1 1 d .
H69 H 0.1249 0.4843 -0.0117 0.125 Uiso 1 1 calc R
C70 C 0.0593(7) 0.5756(9) -0.0266(6) 0.1042(11) Uani 1 1 d .
H70 H 0.0470 0.5751 -0.0651 0.125 Uiso 1 1 calc R
C71 C 0.0334(7) 0.6296(9) -0.0047(6) 0.1042(11) Uani 1 1 d .
H71 H 0.0033 0.6678 -0.0277 0.125 Uiso 1 1 calc R
C72 C 0.0493(7) 0.6328(9) 0.0536(6) 0.1042(11) Uani 1 1 d .
H72 H 0.0332 0.6763 0.0693 0.125 Uiso 1 1 calc R
C73 C 0.1317(4) 0.6816(4) 0.1810(4) 0.1042(11) Uani 1 1 d G
C74 C 0.1250(4) 0.7118(5) 0.2287(4) 0.1042(11) Uani 1 1 d G
H74 H 0.1124 0.6733 0.2501 0.125 Uiso 1 1 calc R
C75 C 0.1370(4) 0.7996(6) 0.2445(3) 0.1042(11) Uani 1 1 d G
H75 H 0.1325 0.8198 0.2764 0.125 Uiso 1 1 calc R
C76 C 0.1557(4) 0.8572(4) 0.2126(4) 0.1042(11) Uani 1 1 d G
H76 H 0.1638 0.9159 0.2232 0.125 Uiso 1 1 calc R
C77 C 0.1625(4) 0.8270(5) 0.1649(4) 0.1042(11) Uani 1 1 d G
H77 H 0.1750 0.8655 0.1436 0.125 Uiso 1 1 calc R
C78 C 0.1505(4) 0.7392(6) 0.1491(3) 0.1042(11) Uani 1 1 d G
H78 H 0.1550 0.7190 0.1172 0.125 Uiso 1 1 calc R
C79 C 0.4107(5) 0.6659(7) 0.3906(4) 0.062(3) Uani 1 1 d .
C80 C 0.4416(5) 0.5878(9) 0.3931(5) 0.082(3) Uani 1 1 d .
H80 H 0.4267 0.5480 0.3638 0.098 Uiso 1 1 calc R
C81 C 0.4950(6) 0.5682(10) 0.4394(6) 0.106(5) Uani 1 1 d .
H81 H 0.5155 0.5151 0.4413 0.127 Uiso 1 1 calc R
C82 C 0.5166(7) 0.6261(12) 0.4811(6) 0.116(6) Uani 1 1 d .
H82 H 0.5529 0.6137 0.5115 0.140 Uiso 1 1 calc R
C83 C 0.4866(7) 0.7023(11) 0.4798(6) 0.119(6) Uani 1 1 d .
H83 H 0.5021 0.7418 0.5093 0.142 Uiso 1 1 calc R
C84 C 0.4337(6) 0.7213(8) 0.4354(5) 0.101(5) Uani 1 1 d .
H84 H 0.4126 0.7731 0.4355 0.121 Uiso 1 1 calc R
C85 C 0.3027(5) 0.7743(6) 0.3476(4) 0.057(3) Uani 1 1 d .
C86 C 0.2593(6) 0.7497(8) 0.3695(6) 0.088(4) Uani 1 1 d .
H86 H 0.2510 0.6904 0.3725 0.106 Uiso 1 1 calc R
C87 C 0.2287(7) 0.8135(11) 0.3866(6) 0.114(5) Uani 1 1 d .
H87 H 0.1993 0.7967 0.4005 0.137 Uiso 1 1 calc R
C88 C 0.2409(7) 0.9000(10) 0.3837(6) 0.096(4) Uani 1 1 d .
H88 H 0.2217 0.9420 0.3976 0.115 Uiso 1 1 calc R
C89 C 0.2806(7) 0.9258(9) 0.3607(6) 0.093(4) Uani 1 1 d .
H89 H 0.2864 0.9856 0.3564 0.112 Uiso 1 1 calc R
C90 C 0.3132(5) 0.8636(7) 0.3433(5) 0.075(3) Uani 1 1 d .
H90 H 0.3418 0.8819 0.3288 0.090 Uiso 1 1 calc R
C91 C 0.3750(5) 0.7432(6) 0.2815(4) 0.059(3) Uani 1 1 d .
C92 C 0.4379(6) 0.7652(8) 0.2983(6) 0.083(4) Uani 1 1 d .
H92 H 0.4654 0.7531 0.3344 0.100 Uiso 1 1 calc R
C93 C 0.4588(8) 0.8049(10) 0.2610(7) 0.118(5) Uani 1 1 d .
H93 H 0.5000 0.8213 0.2720 0.142 Uiso 1 1 calc R
C94 C 0.4177(9) 0.8195(10) 0.2077(7) 0.113(5) Uani 1 1 d .
H94 H 0.4317 0.8455 0.1824 0.136 Uiso 1 1 calc R
C95 C 0.3578(8) 0.7972(10) 0.1908(5) 0.110(5) Uani 1 1 d .
H95 H 0.3306 0.8087 0.1544 0.132 Uiso 1 1 calc R
C96 C 0.3369(7) 0.7573(8) 0.2275(5) 0.093(4) Uani 1 1 d .
H96 H 0.2958 0.7396 0.2151 0.111 Uiso 1 1 calc R
O1 O 0.0896(3) 0.3137(5) 0.1286(3) 0.073(2) Uani 1 1 d .
O2 O 0.2343(4) 0.1602(5) 0.3534(3) 0.080(2) Uani 1 1 d .
O3 O 0.3515(4) 0.2055(6) 0.1797(4) 0.095(3) Uani 1 1 d .
O11 O 0.0725(3) 0.3024(5) 0.2825(3) 0.076(2) Uani 1 1 d .
O21 O 0.3435(4) 0.3507(5) 0.4035(3) 0.078(2) Uani 1 1 d .
O22 O 0.4248(4) 0.3809(6) 0.2904(4) 0.097(3) Uani 1 1 d .
O31 O 0.2118(4) 0.3631(5) 0.0587(3) 0.083(2) Uani 1 1 d .
O41 O 0.4189(5) 0.1908(6) 0.3611(4) 0.122(4) Uani 1 1 d .
O42 O 0.2765(4) 0.0091(5) 0.2343(4) 0.102(3) Uani 1 1 d .
C1S C 0.0504(11) 0.4947(16) 0.5496(9) 0.171(8) Uiso 1 1 d .
H1S H 0.0838 0.4902 0.5836 0.205 Uiso 1 1 calc R
C2S C 0.0049(11) 0.4353(15) 0.5352(10) 0.165(8) Uiso 1 1 d .
H2S H 0.0088 0.3893 0.5598 0.198 Uiso 1 1 calc R
C3S C -0.0475(12) 0.4366(17) 0.4867(12) 0.196(10) Uiso 1 1 d .
H3S H -0.0786 0.3946 0.4788 0.235 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 '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_3
C6S C5S C4S 104(4) .
C5S C6S C4S 99(3) 3_676
C5S C4S C6S 91(3) 3_676
C11 Ir1 C2 100.6(4) .
C11 Ir1 C1 100.4(4) .
C2 Ir1 C1 155.8(4) .
C11 Ir1 C4 83.5(4) .
C2 Ir1 C4 85.8(4) .
C1 Ir1 C4 84.7(4) .
C11 Ir1 Ir4 152.1(3) .
C2 Ir1 Ir4 51.6(3) .
C1 Ir1 Ir4 107.4(3) .
C4 Ir1 Ir4 95.9(3) .
C11 Ir1 Ir3 148.0(3) .
C2 Ir1 Ir3 111.3(3) .
C1 Ir1 Ir3 48.7(3) .
C4 Ir1 Ir3 99.2(3) .
Ir4 Ir1 Ir3 59.770(13) .
C11 Ir1 Ir2 123.3(3) .
C2 Ir1 Ir2 81.9(3) .
C1 Ir1 Ir2 96.4(3) .
C4 Ir1 Ir2 152.2(3) .
Ir4 Ir1 Ir2 57.099(13) .
Ir3 Ir1 Ir2 62.890(12) .
C11 Ir1 Au4 70.3(3) .
C2 Ir1 Au4 89.5(3) .
C1 Ir1 Au4 108.9(3) .
C4 Ir1 Au4 152.0(3) .
Ir4 Ir1 Au4 102.713(15) .
Ir3 Ir1 Au4 108.159(15) .
Ir2 Ir1 Au4 53.033(11) .
C11 Ir1 Au2 94.2(3) .
C2 Ir1 Au2 130.8(3) .
C1 Ir1 Au2 59.0(3) .
C4 Ir1 Au2 142.7(3) .
Ir4 Ir1 Au2 102.509(15) .
Ir3 Ir1 Au2 64.440(12) .
Ir2 Ir1 Au2 51.436(10) .
Au4 Ir1 Au2 52.245(11) .
C22 Ir2 C21 92.8(4) .
C22 Ir2 Au3 90.0(3) .
C21 Ir2 Au3 91.1(3) .
C22 Ir2 Au4 149.7(3) .
C21 Ir2 Au4 66.9(3) .
Au3 Ir2 Au4 69.232(14) .
C22 Ir2 Au1 67.6(3) .
C21 Ir2 Au1 152.0(3) .
Au3 Ir2 Au1 69.853(13) .
Au4 Ir2 Au1 120.879(16) .
C22 Ir2 Au2 128.6(3) .
C21 Ir2 Au2 128.1(3) .
Au3 Ir2 Au2 63.333(13) .
Au4 Ir2 Au2 62.000(13) .
Au1 Ir2 Au2 62.191(13) .
C22 Ir2 Ir4 88.3(3) .
C21 Ir2 Ir4 88.8(3) .
Au3 Ir2 Ir4 178.260(18) .
Au4 Ir2 Ir4 112.317(16) .
Au1 Ir2 Ir4 109.561(15) .
Au2 Ir2 Ir4 117.970(16) .
C22 Ir2 Ir1 142.9(3) .
C21 Ir2 Ir1 96.7(3) .
Au3 Ir2 Ir1 125.379(16) .
Au4 Ir2 Ir1 64.933(13) .
Au1 Ir2 Ir1 110.981(15) .
Au2 Ir2 Ir1 69.776(13) .
Ir4 Ir2 Ir1 56.347(13) .
C22 Ir2 Ir3 98.7(3) .
C21 Ir2 Ir3 142.6(3) .
Au3 Ir2 Ir3 124.137(15) .
Au4 Ir2 Ir3 111.089(16) .
Au1 Ir2 Ir3 63.381(12) .
Au2 Ir2 Ir3 68.727(13) .
Ir4 Ir2 Ir3 56.330(12) .
Ir1 Ir2 Ir3 54.393(11) .
C31 Ir3 C3 102.4(4) .
C31 Ir3 C1 97.1(4) .
C3 Ir3 C1 158.0(4) .
C31 Ir3 C5 82.9(4) .
C3 Ir3 C5 86.8(5) .
C1 Ir3 C5 85.5(4) .
C31 Ir3 Ir4 155.0(3) .
C3 Ir3 Ir4 52.9(3) .
C1 Ir3 Ir4 107.9(3) .
C5 Ir3 Ir4 97.5(3) .
C31 Ir3 Ir1 144.9(3) .
C3 Ir3 Ir1 112.6(3) .
C1 Ir3 Ir1 49.4(3) .
C5 Ir3 Ir1 101.3(3) .
Ir4 Ir3 Ir1 59.707(14) .
C31 Ir3 Ir2 122.3(3) .
C3 Ir3 Ir2 81.6(3) .
C1 Ir3 Ir2 96.7(3) .
C5 Ir3 Ir2 154.0(3) .
Ir4 Ir3 Ir2 57.024(12) .
Ir1 Ir3 Ir2 62.717(12) .
C31 Ir3 Au1 69.0(3) .
C3 Ir3 Au1 85.7(3) .
C1 Ir3 Au1 111.1(3) .
C5 Ir3 Au1 148.5(3) .
Ir4 Ir3 Au1 102.039(16) .
Ir1 Ir3 Au1 109.839(15) .
Ir2 Ir3 Au1 53.757(11) .
C31 Ir3 Au2 89.9(3) .
C3 Ir3 Au2 129.6(3) .
C1 Ir3 Au2 59.9(3) .
C5 Ir3 Au2 143.5(3) .
Ir4 Ir3 Au2 103.500(14) .
Ir1 Ir3 Au2 65.964(12) .
Ir2 Ir3 Au2 51.823(10) .
Au1 Ir3 Au2 53.363(12) .
C42 Ir4 C41 98.1(5) .
C42 Ir4 C2 94.9(4) .
C41 Ir4 C2 100.3(5) .
C42 Ir4 C3 90.1(4) .
C41 Ir4 C3 103.6(5) .
C2 Ir4 C3 154.6(4) .
C42 Ir4 Ir1 107.3(3) .
C41 Ir4 Ir1 139.5(3) .
C2 Ir4 Ir1 47.4(3) .
C3 Ir4 Ir1 107.3(3) .
C42 Ir4 Ir3 104.0(3) .
C41 Ir4 Ir3 142.1(4) .
C2 Ir4 Ir3 107.9(3) .
C3 Ir4 Ir3 46.8(3) .
Ir1 Ir4 Ir3 60.524(13) .
C42 Ir4 Ir2 170.3(3) .
C41 Ir4 Ir2 91.2(3) .
C2 Ir4 Ir2 86.2(3) .
C3 Ir4 Ir2 84.9(3) .
Ir1 Ir4 Ir2 66.554(13) .
Ir3 Ir4 Ir2 66.646(13) .
P1 Au1 C22 113.4(2) .
P1 Au1 Ir2 154.08(7) .
C22 Au1 Ir2 40.7(2) .
P1 Au1 Au2 145.58(7) .
C22 Au1 Au2 99.3(2) .
Ir2 Au1 Au2 59.245(12) .
P1 Au1 Ir3 125.04(7) .
C22 Au1 Ir3 83.1(2) .
Ir2 Au1 Ir3 62.862(12) .
Au2 Au1 Ir3 67.544(13) .
P1 Au1 Au3 124.11(7) .
C22 Au1 Au3 69.0(2) .
Ir2 Au1 Au3 54.702(12) .
Au2 Au1 Au3 57.396(12) .
Ir3 Au1 Au3 110.830(14) .
P2 Au2 Ir2 171.47(7) .
P2 Au2 Au4 117.13(7) .
Ir2 Au2 Au4 58.496(12) .
P2 Au2 Au1 122.30(7) .
Ir2 Au2 Au1 58.564(12) .
Au4 Au2 Au1 114.175(15) .
P2 Au2 Au3 114.29(6) .
Ir2 Au2 Au3 57.579(12) .
Au4 Au2 Au3 65.706(13) .
Au1 Au2 Au3 66.254(13) .
P2 Au2 Ir3 128.89(7) .
Ir2 Au2 Ir3 59.450(12) .
Au4 Au2 Ir3 101.975(14) .
Au1 Au2 Ir3 59.094(12) .
Au3 Au2 Ir3 111.070(15) .
P2 Au2 Ir1 126.78(7) .
Ir2 Au2 Ir1 58.788(12) .
Au4 Au2 Ir1 59.944(12) .
Au1 Au2 Ir1 100.739(14) .
Au3 Au2 Ir1 110.747(14) .
Ir3 Au2 Ir1 49.596(11) .
P3 Au3 Ir2 154.37(6) .
P3 Au3 Au2 146.20(6) .
Ir2 Au3 Au2 59.088(12) .
P3 Au3 Au4 133.23(7) .
Ir2 Au3 Au4 55.619(12) .
Au2 Au3 Au4 56.422(12) .
P3 Au3 Au1 126.75(7) .
Ir2 Au3 Au1 55.446(11) .
Au2 Au3 Au1 56.350(12) .
Au4 Au3 Au1 99.886(14) .
P4 Au4 C21 112.1(2) .
P4 Au4 Ir2 152.82(7) .
C21 Au4 Ir2 41.2(2) .
P4 Au4 Au2 144.36(7) .
C21 Au4 Au2 100.3(2) .
Ir2 Au4 Au2 59.504(12) .
P4 Au4 Au3 119.10(7) .
C21 Au4 Au3 70.8(2) .
Ir2 Au4 Au3 55.149(12) .
Au2 Au4 Au3 57.872(12) .
P4 Au4 Ir1 129.98(7) .
C21 Au4 Ir1 81.1(2) .
Ir2 Au4 Ir1 62.034(13) .
Au2 Au4 Ir1 67.811(13) .
Au3 Au4 Ir1 110.859(14) .
C55 P1 C43 104.6(5) .
C55 P1 C49 105.2(5) .
C43 P1 C49 105.3(5) .
C55 P1 Au1 111.1(3) .
C43 P1 Au1 118.7(4) .
C49 P1 Au1 111.0(3) .
C73 P2 C67 102.2(6) .
C73 P2 C61 107.0(6) .
C67 P2 C61 103.5(7) .
C73 P2 Au2 112.1(3) .
C67 P2 Au2 115.9(5) .
C61 P2 Au2 114.9(5) .
C85 P3 C79 103.8(5) .
C85 P3 C91 105.0(5) .
C79 P3 C91 104.4(5) .
C85 P3 Au3 121.1(3) .
C79 P3 Au3 108.4(3) .
C91 P3 Au3 112.6(3) .
C33 P4 C23 106.7(4) .
C33 P4 C13 101.5(4) .
C23 P4 C13 105.4(5) .
C33 P4 Au4 112.9(3) .
C23 P4 Au4 117.1(3) .
C13 P4 Au4 111.9(3) .
O1 C1 Ir3 138.3(9) .
O1 C1 Ir1 137.3(9) .
Ir3 C1 Ir1 81.9(4) .
O2 C2 Ir1 142.6(9) .
O2 C2 Ir4 135.7(8) .
Ir1 C2 Ir4 81.0(4) .
O3 C3 Ir3 145.6(9) .
O3 C3 Ir4 133.1(9) .
Ir3 C3 Ir4 80.3(4) .
O11 C11 Ir1 174.0(8) .
C14 C13 C18 118.3(9) .
C14 C13 P4 122.5(8) .
C18 C13 P4 119.1(7) .
C15 C14 C13 119.4(11) .
C14 C15 C16 121.3(11) .
C17 C16 C15 119.5(11) .
C16 C17 C18 121.0(11) .
C17 C18 C13 120.4(10) .
O21 C21 Ir2 170.8(9) .
O21 C21 Au4 117.3(7) .
Ir2 C21 Au4 71.9(3) .
O22 C22 Ir2 170.9(9) .
O22 C22 Au1 116.6(8) .
Ir2 C22 Au1 71.7(3) .
C28 C23 C24 116.9(11) .
C28 C23 P4 123.5(9) .
C24 C23 P4 119.6(9) .
C25 C24 C23 121.8(13) .
C26 C25 C24 121.4(14) .
C25 C26 C27 119.1(13) .
C26 C27 C28 119.4(14) .
C23 C28 C27 121.4(13) .
O31 C31 Ir3 173.7(9) .
C34 C33 C38 118.0(10) .
C34 C33 P4 117.4(8) .
C38 C33 P4 124.5(8) .
C33 C34 C35 121.8(11) .
C36 C35 C34 118.8(12) .
C35 C36 C37 122.4(12) .
C36 C37 C38 119.7(11) .
C33 C38 C37 119.0(11) .
O41 C41 Ir4 176.1(11) .
O42 C42 Ir4 176.8(10) .
C44 C43 C48 120.7(11) .
C44 C43 P1 118.4(9) .
C48 C43 P1 120.9(10) .
C43 C44 C45 118.6(13) .
C46 C45 C44 121.4(16) .
C45 C46 C47 120.1(15) .
C46 C47 C48 119.6(14) .
C43 C48 C47 119.5(14) .
C54 C49 C50 118.8(11) .
C54 C49 P1 122.6(9) .
C50 C49 P1 118.6(8) .
C49 C50 C51 120.4(12) .
C52 C51 C50 119.6(13) .
C51 C52 C53 122.0(13) .
C52 C53 C54 118.1(12) .
C49 C54 C53 121.1(12) .
C56 C55 C60 119.2(11) .
C56 C55 P1 122.5(10) .
C60 C55 P1 118.2(8) .
C57 C56 C55 119.7(14) .
C58 C57 C56 120.9(16) .
C59 C58 C57 120.7(15) .
C58 C59 C60 120.5(15) .
C55 C60 C59 119.1(13) .
C66 C61 C62 122.6(16) .
C66 C61 P2 118.6(12) .
C62 C61 P2 118.7(12) .
C61 C62 C63 114.6(14) .
C64 C63 C62 123.5(15) .
C63 C64 C65 118.1(16) .
C64 C65 C66 119.5(14) .
C61 C66 C65 121.4(15) .
C68 C67 C72 118.3(14) .
C68 C67 P2 119.7(12) .
C72 C67 P2 121.6(12) .
C67 C68 C69 121.8(14) .
C70 C69 C68 116.9(15) .
C71 C70 C69 122.2(15) .
C70 C71 C72 121.7(15) .
C67 C72 C71 118.3(14) .
C74 C73 C78 120.0 .
C74 C73 P2 117.0(6) .
C78 C73 P2 122.9(6) .
C75 C74 C73 120.0 .
C74 C75 C76 120.0 .
C77 C76 C75 120.0 .
C76 C77 C78 120.0 .
C77 C78 C73 120.0 .
C84 C79 C80 117.5(11) .
C84 C79 P3 125.1(9) .
C80 C79 P3 117.4(9) .
C79 C80 C81 120.4(13) .
C82 C81 C80 119.6(14) .
C81 C82 C83 121.0(13) .
C82 C83 C84 119.9(14) .
C83 C84 C79 121.6(13) .
C90 C85 C86 118.3(10) .
C90 C85 P3 123.0(9) .
C86 C85 P3 118.7(8) .
C87 C86 C85 119.9(12) .
C88 C87 C86 121.1(14) .
C89 C88 C87 120.3(13) .
C88 C89 C90 120.6(13) .
C85 C90 C89 119.7(12) .
C96 C91 C92 118.2(11) .
C96 C91 P3 118.5(9) .
C92 C91 P3 123.1(8) .
C93 C92 C91 120.0(13) .
C94 C93 C92 118.8(14) .
C95 C94 C93 121.8(13) .
C94 C95 C96 119.6(14) .
C91 C96 C95 121.4(13) .
C2S C1S C3S 119(2) 3_566
C1S C2S C3S 125(2) .
C2S C3S C1S 115(2) 3_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C5S C6S 1.48(4) .
C5S C4S 1.15(4) .
C6S C4S 1.56(4) 3_676
C4S C6S 1.56(4) 3_676
Ir1 C11 1.829(11) .
Ir1 C2 2.029(10) .
Ir1 C1 2.103(11) .
Ir1 C4 2.132(9) .
Ir1 Ir4 2.7212(5) .
Ir1 Ir3 2.7436(5) .
Ir1 Ir2 2.9991(5) .
Ir1 Au4 3.0758(5) .
Ir1 Au2 3.2905(5) .
Ir2 C22 1.870(10) .
Ir2 C21 1.882(9) .
Ir2 Au3 2.6978(5) .
Ir2 Au4 2.7131(5) .
Ir2 Au1 2.7223(5) .
Ir2 Au2 2.7419(5) .
Ir2 Ir4 2.7447(5) .
Ir2 Ir3 3.0038(5) .
Ir3 C31 1.850(10) .
Ir3 C3 2.014(12) .
Ir3 C1 2.083(12) .
Ir3 C5 2.133(9) .
Ir3 Ir4 2.7229(5) .
Ir3 Au1 3.0176(5) .
Ir3 Au2 3.2503(5) .
Ir4 C42 1.854(11) .
Ir4 C41 1.916(13) .
Ir4 C2 2.160(10) .
Ir4 C3 2.202(10) .
Au1 P1 2.291(2) .
Au1 C22 2.653(10) .
Au1 Au2 2.8221(5) .
Au1 Au3 3.1032(5) .
Au2 P2 2.301(2) .
Au2 Au4 2.8096(5) .
Au2 Au3 2.8560(5) .
Au3 P3 2.292(2) .
Au3 Au4 3.0738(5) .
Au4 P4 2.286(2) .
Au4 C21 2.625(9) .
P1 C55 1.814(10) .
P1 C43 1.821(11) .
P1 C49 1.824(11) .
P2 C73 1.818(7) .
P2 C67 1.824(14) .
P2 C61 1.831(16) .
P3 C85 1.815(10) .
P3 C79 1.819(11) .
P3 C91 1.827(11) .
P4 C33 1.797(10) .
P4 C23 1.803(11) .
P4 C13 1.823(10) .
C1 O1 1.175(11) .
C2 O2 1.159(11) .
C3 O3 1.151(12) .
C11 O11 1.172(11) .
C13 C14 1.389(13) .
C13 C18 1.402(13) .
C14 C15 1.377(16) .
C15 C16 1.385(17) .
C16 C17 1.337(16) .
C17 C18 1.379(14) .
C21 O21 1.141(10) .
C22 O22 1.145(11) .
C23 C28 1.362(15) .
C23 C24 1.371(15) .
C24 C25 1.365(18) .
C25 C26 1.339(19) .
C26 C27 1.37(2) .
C27 C28 1.407(17) .
C31 O31 1.153(10) .
C33 C34 1.382(14) .
C33 C38 1.400(13) .
C34 C35 1.386(15) .
C35 C36 1.331(16) .
C36 C37 1.358(17) .
C37 C38 1.403(15) .
C41 O41 1.119(13) .
C42 O42 1.153(12) .
C43 C44 1.357(16) .
C43 C48 1.380(15) .
C44 C45 1.398(17) .
C45 C46 1.34(2) .
C46 C47 1.37(2) .
C47 C48 1.387(18) .
C49 C54 1.369(14) .
C49 C50 1.374(14) .
C50 C51 1.375(16) .
C51 C52 1.345(18) .
C52 C53 1.360(18) .
C53 C54 1.386(17) .
C55 C56 1.375(14) .
C55 C60 1.385(15) .
C56 C57 1.368(19) .
C57 C58 1.36(2) .
C58 C59 1.33(2) .
C59 C60 1.399(16) .
C61 C66 1.313(17) .
C61 C62 1.368(18) .
C62 C63 1.434(18) .
C63 C64 1.349(17) .
C64 C65 1.357(18) .
C65 C66 1.400(19) .
C67 C68 1.318(18) .
C67 C72 1.386(17) .
C68 C69 1.449(17) .
C69 C70 1.343(17) .
C70 C71 1.279(18) .
C71 C72 1.418(17) .
C73 C74 1.3900 .
C73 C78 1.3900 .
C74 C75 1.3900 .
C75 C76 1.3900 .
C76 C77 1.3900 .
C77 C78 1.3900 .
C79 C84 1.368(15) .
C79 C80 1.376(15) .
C80 C81 1.393(16) .
C81 C82 1.334(19) .
C82 C83 1.346(19) .
C83 C84 1.361(17) .
C85 C90 1.390(13) .
C85 C86 1.397(15) .
C86 C87 1.377(17) .
C87 C88 1.352(19) .
C88 C89 1.349(18) .
C89 C90 1.396(16) .
C91 C96 1.360(15) .
C91 C92 1.407(15) .
C92 C93 1.385(17) .
C93 C94 1.37(2) .
C94 C95 1.344(19) .
C95 C96 1.374(17) .
C1S C2S 1.33(3) .
C1S C3S 1.39(3) 3_566
C2S C3S 1.38(3) .
C3S C1S 1.39(3) 3_566
