#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:04:37 +0100 (vie 25 de mar de 2016) $
#$Revision: 179950 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/45/7024587.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_7024587
loop_
_publ_author_name
'Peli, Giulia'
'Daghetta, Matteo'
'Macchi, Piero'
'Sironi, Angelo'
'Garlaschelli, Luigi'
_publ_section_title
;
 Four tetrairidium carbonyl clusters linked by six diphosphino ligands:
 synthesis and X-ray structure of [{Ir(4)(CO)(9)}(4)(dppmb)(6)] (dppmb =
 1,4-bis(diphenylphosphinomethyl)benzene.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1188
_journal_page_last               1190
_journal_paper_doi               10.1039/b918770g
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C242 H184 Ir16 O36 P12'
_chemical_formula_sum            'C242 H184 Ir16 O36 P12'
_chemical_formula_weight         7114.73
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2009-07-08T19:15:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.9060(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.8355(18)
_cell_length_b                   14.9833(14)
_cell_length_c                   49.076(5)
_cell_measurement_reflns_used    8838
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      23.5
_cell_measurement_theta_min      2.3
_cell_measurement_wavelength     0.71073
_cell_volume                     13842(2)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.919
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1185
_diffrn_reflns_av_unetI/netI     0.146
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       68
_diffrn_reflns_limit_l_min       -67
_diffrn_reflns_number            126773
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         29.71
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    7.782
_exptl_absorpt_correction_T_max  0.2105
_exptl_absorpt_correction_T_min  0.1871
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
Interpolation using Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6672
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.025
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1151
_refine_ls_number_reflns         36149
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1846
_refine_ls_R_factor_gt           0.0775
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0887P)²+34.9184P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.2177
_reflns_number_gt                16837
_reflns_number_total             36149
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b918770g.txt
_cod_data_source_block           a
_cod_original_cell_volume        13843(2)
_cod_database_code               7024587
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
C1S C 0.2260(8) 0.2033(10) 0.4100(3) 0.179(12) Uiso 1 1 d G
C2S C 0.2215(9) 0.2487(10) 0.3853(3) 0.150(9) Uiso 1 1 d G
H2S H 0.2625 0.2702 0.3776 0.18 Uiso 1 1 calc R
C3S C 0.1558(10) 0.2620(11) 0.3723(3) 0.176(11) Uiso 1 1 d G
H3S H 0.1528 0.2923 0.3557 0.211 Uiso 1 1 calc R
C4S C 0.0945(8) 0.2298(12) 0.3839(4) 0.157(10) Uiso 1 1 d G
H4S H 0.0505 0.2387 0.3751 0.189 Uiso 1 1 calc R
C5S C 0.0990(8) 0.1845(11) 0.4086(4) 0.162(10) Uiso 1 1 d G
H5S H 0.058 0.163 0.4164 0.195 Uiso 1 1 calc R
C6S C 0.1647(9) 0.1712(10) 0.4217(3) 0.182(12) Uiso 1 1 d G
H6S H 0.1677 0.1409 0.4382 0.219 Uiso 1 1 calc R
C7S C 0.288(2) 0.188(3) 0.4234(8) 0.31(2) Uiso 1 1 d .
H7S1 H 0.3258 0.2151 0.4138 0.458 Uiso 1 1 calc R
H7S2 H 0.2959 0.1246 0.4246 0.458 Uiso 1 1 calc R
H7S3 H 0.2865 0.2126 0.4414 0.458 Uiso 1 1 calc R
C11 C 0.1103(7) 0.6630(9) 0.2749(2) 0.051(4) Uani 1 1 d .
C12 C 0.1589(6) 0.8493(8) 0.2701(2) 0.042(3) Uani 1 1 d .
C13 C 0.2644(7) 0.6153(9) 0.2874(2) 0.045(3) Uani 1 1 d .
C21 C 0.0940(7) 0.8143(9) 0.3239(2) 0.052(4) Uani 1 1 d .
C23 C 0.2507(6) 0.8098(9) 0.3473(2) 0.048(3) Uani 1 1 d .
C31 C 0.3534(7) 0.6570(9) 0.3382(2) 0.054(4) Uani 1 1 d .
C41 C 0.3652(7) 0.8914(10) 0.3156(3) 0.058(4) Uani 1 1 d .
C42 C 0.3897(8) 0.7423(9) 0.2789(3) 0.059(4) Uani 1 1 d .
C43 C 0.3039(8) 0.9022(10) 0.2594(3) 0.061(4) Uani 1 1 d .
C51 C 0.2551(6) 0.7051(9) 0.1124(3) 0.053(4) Uani 1 1 d .
C57 C 0.2787(7) 0.7780(12) 0.0545(3) 0.071(5) Uani 1 1 d .
C61 C -0.1146(7) 0.5865(10) 0.4018(3) 0.055(4) Uani 1 1 d .
C65 C 0.2622(7) 0.5269(10) 0.0837(2) 0.054(4) Uani 1 1 d .
C67 C -0.0995(6) 0.6300(10) 0.4624(2) 0.053(4) Uani 1 1 d .
C71 C -0.1668(8) 0.7878(12) 0.4904(3) 0.080(5) Uani 1 1 d .
C81 C 0.3167(7) 0.4947(13) 0.0310(3) 0.077(5) Uani 1 1 d .
C82 C 0.1923(8) 0.5621(11) -0.0030(2) 0.071(5) Uani 1 1 d .
C83 C 0.3211(7) 0.6689(12) 0.0066(3) 0.076(5) Uani 1 1 d .
C101 C 0.1599(4) 0.5911(5) 0.21507(15) 0.057(4) Uani 1 1 d G
C102 C 0.1483(5) 0.5187(6) 0.23204(14) 0.076(5) Uani 1 1 d G
H102 H 0.1684 0.5177 0.2496 0.092 Uiso 1 1 calc R
C103 C 0.1067(6) 0.4476(6) 0.22276(19) 0.085(6) Uani 1 1 d G
H103 H 0.0989 0.3991 0.2341 0.102 Uiso 1 1 calc R
C104 C 0.0766(6) 0.4491(6) 0.1965(2) 0.087(6) Uani 1 1 d G
H104 H 0.0487 0.4015 0.1903 0.105 Uiso 1 1 calc R
C105 C 0.0882(5) 0.5215(7) 0.17954(15) 0.077(5) Uani 1 1 d G
H105 H 0.068 0.5225 0.162 0.092 Uiso 1 1 calc R
C106 C 0.1298(5) 0.5926(6) 0.18882(14) 0.070(5) Uani 1 1 d G
H106 H 0.1376 0.641 0.1775 0.085 Uiso 1 1 calc R
C111 C 0.2008(4) 0.7748(5) 0.20588(13) 0.042(3) Uani 1 1 d G
C112 C 0.1322(4) 0.8043(6) 0.19980(17) 0.058(4) Uani 1 1 d G
H112 H 0.0935 0.773 0.2063 0.07 Uiso 1 1 calc R
C113 C 0.1212(5) 0.8805(6) 0.18405(19) 0.073(5) Uani 1 1 d G
H113 H 0.0752 0.9002 0.18 0.087 Uiso 1 1 calc R
C114 C 0.1789(6) 0.9272(5) 0.17439(18) 0.097(6) Uani 1 1 d G
H114 H 0.1716 0.9782 0.1639 0.117 Uiso 1 1 calc R
C115 C 0.2476(5) 0.8978(6) 0.18048(18) 0.079(5) Uani 1 1 d G
H115 H 0.2862 0.929 0.174 0.095 Uiso 1 1 calc R
C116 C 0.2586(4) 0.8216(6) 0.19622(17) 0.065(4) Uani 1 1 d G
H116 H 0.3045 0.8019 0.2003 0.078 Uiso 1 1 calc R
C121 C 0.3060(7) 0.6411(10) 0.2234(2) 0.056(4) Uani 1 1 d .
H12A H 0.3387 0.6824 0.2324 0.067 Uiso 1 1 calc R
H12B H 0.3107 0.5846 0.2329 0.067 Uiso 1 1 calc R
C122 C 0.3327(4) 0.6263(5) 0.19427(12) 0.054(4) Uani 1 1 d G
C123 C 0.3043(4) 0.5601(6) 0.17736(15) 0.067(4) Uani 1 1 d G
H123 H 0.266 0.5262 0.183 0.08 Uiso 1 1 calc R
C124 C 0.3330(5) 0.5444(6) 0.15209(15) 0.063(4) Uani 1 1 d G
H124 H 0.314 0.5 0.1408 0.076 Uiso 1 1 calc R
C125 C 0.3902(4) 0.5949(7) 0.14372(13) 0.066(4) Uani 1 1 d G
C126 C 0.4187(4) 0.6612(7) 0.16064(16) 0.073(5) Uani 1 1 d G
H126 H 0.4569 0.695 0.155 0.088 Uiso 1 1 calc R
C127 C 0.3899(4) 0.6769(6) 0.18591(15) 0.068(5) Uani 1 1 d G
H127 H 0.4089 0.7212 0.1972 0.081 Uiso 1 1 calc R
C128 C 0.4246(7) 0.5797(11) 0.1159(3) 0.072(5) Uani 1 1 d .
H12C H 0.4125 0.5201 0.1097 0.087 Uiso 1 1 calc R
H12D H 0.4758 0.5821 0.1187 0.087 Uiso 1 1 calc R
C201 C 0.2491(4) 1.0613(6) 0.3170(2) 0.067(4) Uani 1 1 d G
C202 C 0.2617(6) 1.0832(7) 0.29010(19) 0.089(6) Uani 1 1 d G
H202 H 0.2305 1.064 0.2762 0.107 Uiso 1 1 calc R
C203 C 0.3210(7) 1.1336(8) 0.2839(3) 0.111(7) Uani 1 1 d G
H203 H 0.3294 1.1482 0.2659 0.133 Uiso 1 1 calc R
C204 C 0.3676(5) 1.1623(7) 0.3046(3) 0.135(10) Uani 1 1 d G
H204 H 0.4072 1.196 0.3005 0.161 Uiso 1 1 calc R
C205 C 0.3550(5) 1.1404(8) 0.3316(3) 0.117(8) Uani 1 1 d G
H205 H 0.3862 1.1596 0.3454 0.14 Uiso 1 1 calc R
C206 C 0.2958(5) 1.0900(7) 0.3378(2) 0.088(6) Uani 1 1 d G
H206 H 0.2873 1.0754 0.3558 0.105 Uiso 1 1 calc R
C211 C 0.0981(4) 1.0530(6) 0.30877(16) 0.059(4) Uani 1 1 d G
C212 C 0.0427(5) 1.0090(6) 0.29503(18) 0.064(4) Uani 1 1 d G
H212 H 0.0456 0.9479 0.2919 0.077 Uiso 1 1 calc R
C213 C -0.0170(4) 1.0563(8) 0.28596(19) 0.080(5) Uani 1 1 d G
H213 H -0.0541 1.0268 0.2768 0.096 Uiso 1 1 calc R
C214 C -0.0213(5) 1.1476(8) 0.2906(2) 0.091(6) Uani 1 1 d G
H214 H -0.0613 1.1792 0.2846 0.109 Uiso 1 1 calc R
C215 C 0.0341(6) 1.1916(6) 0.3044(3) 0.104(7) Uani 1 1 d G
H215 H 0.0312 1.2527 0.3075 0.125 Uiso 1 1 calc R
C216 C 0.0938(5) 1.1444(6) 0.3134(2) 0.081(5) Uani 1 1 d G
H216 H 0.1299 1.1731 0.323 0.097 Uiso 1 1 d G
C221 C 0.1598(7) 1.0115(9) 0.3606(3) 0.057(4) Uani 1 1 d .
H22A H 0.2034 0.9964 0.3706 0.068 Uiso 1 1 calc R
H22B H 0.1516 1.0748 0.3631 0.068 Uiso 1 1 calc R
C222 C 0.1005(3) 0.9620(5) 0.37286(13) 0.051(4) Uani 1 1 d G
C223 C 0.1154(4) 0.8910(5) 0.39036(15) 0.053(4) Uani 1 1 d G
H223 H 0.1623 0.8761 0.3948 0.063 Uiso 1 1 calc R
C224 C 0.0603(5) 0.8423(5) 0.40122(15) 0.061(4) Uani 1 1 d G
H224 H 0.0703 0.7948 0.4129 0.073 Uiso 1 1 calc R
C225 C -0.0098(4) 0.8646(6) 0.39458(17) 0.053(4) Uani 1 1 d G
C226 C -0.0247(3) 0.9356(6) 0.37708(17) 0.059(4) Uani 1 1 d G
H226 H -0.0716 0.9505 0.3726 0.071 Uiso 1 1 calc R
C227 C 0.0304(4) 0.9843(5) 0.36622(14) 0.059(4) Uani 1 1 d G
H227 H 0.0204 1.0318 0.3545 0.07 Uiso 1 1 calc R
C228 C -0.0690(7) 0.8038(10) 0.4045(2) 0.057(4) Uani 1 1 d .
H22C H -0.0492 0.7449 0.4078 0.069 Uiso 1 1 calc R
H22D H -0.1048 0.7981 0.3899 0.069 Uiso 1 1 calc R
C301 C 0.2471(4) 0.5704(5) 0.38414(12) 0.046(3) Uani 1 1 d G
C302 C 0.2850(5) 0.6371(5) 0.39794(16) 0.072(5) Uani 1 1 d G
H302 H 0.2946 0.6906 0.3892 0.087 Uiso 1 1 calc R
C303 C 0.3086(5) 0.6236(7) 0.42477(16) 0.092(6) Uani 1 1 d G
H303 H 0.3339 0.6682 0.434 0.11 Uiso 1 1 calc R
C304 C 0.2943(5) 0.5436(8) 0.43780(13) 0.094(6) Uani 1 1 d G
H304 H 0.31 0.5346 0.4557 0.113 Uiso 1 1 calc R
C305 C 0.2564(5) 0.4769(6) 0.42400(17) 0.081(5) Uani 1 1 d G
H305 H 0.2468 0.4234 0.4327 0.097 Uiso 1 1 calc R
C306 C 0.2328(4) 0.4904(5) 0.39717(16) 0.059(4) Uani 1 1 d G
H306 H 0.2075 0.4458 0.3879 0.071 Uiso 1 1 calc R
C311 C 0.2021(5) 0.4889(5) 0.33305(15) 0.056(4) Uani 1 1 d G
C312 C 0.2614(5) 0.4336(7) 0.3346(2) 0.080(5) Uani 1 1 d G
H312 H 0.2993 0.4476 0.3465 0.096 Uiso 1 1 calc R
C313 C 0.2640(7) 0.3575(7) 0.3185(3) 0.117(8) Uani 1 1 d G
H313 H 0.3037 0.3205 0.3196 0.14 Uiso 1 1 calc R
C314 C 0.2073(8) 0.3366(6) 0.3008(2) 0.144(9) Uani 1 1 d G
H314 H 0.2091 0.2857 0.29 0.173 Uiso 1 1 calc R
C315 C 0.1480(7) 0.3919(8) 0.29919(19) 0.105(7) Uani 1 1 d G
H315 H 0.1101 0.3779 0.2873 0.126 Uiso 1 1 calc R
C316 C 0.1454(5) 0.4680(7) 0.31533(18) 0.072(5) Uani 1 1 d G
H316 H 0.1058 0.505 0.3143 0.087 Uiso 1 1 calc R
C321 C 0.1151(6) 0.6262(9) 0.3597(2) 0.048(3) Uani 1 1 d .
H32A H 0.115 0.6875 0.3661 0.058 Uiso 1 1 calc R
H32B H 0.0845 0.6229 0.3435 0.058 Uiso 1 1 calc R
C322 C 0.0845(3) 0.5658(5) 0.38189(12) 0.048(3) Uani 1 1 d G
C323 C 0.0531(4) 0.4838(5) 0.37598(13) 0.047(3) Uani 1 1 d G
H323 H 0.0534 0.4611 0.3583 0.057 Uiso 1 1 calc R
C324 C 0.0211(4) 0.4356(5) 0.39644(17) 0.054(4) Uani 1 1 d G
H324 H 0 0.3808 0.3925 0.065 Uiso 1 1 calc R
C325 C 0.0205(4) 0.4695(6) 0.42281(15) 0.056(4) Uani 1 1 d G
C326 C 0.0519(4) 0.5514(6) 0.42871(12) 0.053(4) Uani 1 1 d G
H326 H 0.0516 0.5741 0.4464 0.064 Uiso 1 1 calc R
C327 C 0.0839(4) 0.5996(5) 0.40826(14) 0.053(4) Uani 1 1 d G
H327 H 0.105 0.6544 0.4122 0.063 Uiso 1 1 calc R
C328 C -0.0191(6) 0.4214(9) 0.4446(2) 0.051(4) Uani 1 1 d .
H32C H -0.0067 0.4481 0.4621 0.061 Uiso 1 1 calc R
H32D H -0.0036 0.3597 0.4451 0.061 Uiso 1 1 calc R
C501 C 0.4393(5) 0.7605(7) 0.10102(17) 0.077(5) Uani 1 1 d G
C502 C 0.5126(5) 0.7627(9) 0.1051(2) 0.099(7) Uani 1 1 d G
H502 H 0.5394 0.7116 0.1021 0.119 Uiso 1 1 calc R
C503 C 0.5460(5) 0.8412(10) 0.1135(3) 0.127(9) Uani 1 1 d G
H503 H 0.5951 0.8426 0.1162 0.153 Uiso 1 1 calc R
C504 C 0.5061(8) 0.9175(8) 0.1178(3) 0.135(9) Uani 1 1 d G
H504 H 0.5284 0.97 0.1235 0.162 Uiso 1 1 calc R
C505 C 0.4327(8) 0.9154(7) 0.1138(2) 0.135(9) Uani 1 1 d G
H505 H 0.4059 0.9665 0.1167 0.162 Uiso 1 1 calc R
C506 C 0.3993(5) 0.8369(8) 0.1054(2) 0.099(6) Uani 1 1 d G
H506 H 0.3502 0.8354 0.1027 0.118 Uiso 1 1 calc R
C511 C 0.4559(5) 0.6298(10) 0.0623(2) 0.104(4) Uani 1 1 d GU
C512 C 0.4734(8) 0.6965(10) 0.0440(3) 0.154(4) Uani 1 1 d GU
H512 H 0.4557 0.7539 0.0461 0.185 Uiso 1 1 calc R
C513 C 0.5173(8) 0.6772(14) 0.0226(3) 0.207(5) Uani 1 1 d GU
H513 H 0.529 0.7218 0.0103 0.249 Uiso 1 1 calc R
C514 C 0.5437(7) 0.5913(16) 0.0194(3) 0.176(5) Uani 1 1 d GU
H514 H 0.573 0.5785 0.0051 0.212 Uiso 1 1 calc R
C515 C 0.5262(8) 0.5247(12) 0.0377(3) 0.161(4) Uani 1 1 d GU
H515 H 0.5438 0.4672 0.0356 0.193 Uiso 1 1 calc R
C516 C 0.4823(7) 0.5439(10) 0.0592(3) 0.124(4) Uani 1 1 d GU
H516 H 0.4706 0.4993 0.0714 0.149 Uiso 1 1 calc R
C601 C -0.1289(4) 0.3459(6) 0.41157(14) 0.055(4) Uani 1 1 d G
C602 C -0.1527(5) 0.3748(6) 0.38595(17) 0.073(5) Uani 1 1 d G
H602 H -0.1665 0.4339 0.3834 0.087 Uiso 1 1 calc R
C603 C -0.1559(6) 0.3155(8) 0.36417(15) 0.096(6) Uani 1 1 d G
H603 H -0.1718 0.3349 0.347 0.115 Uiso 1 1 calc R
C604 C -0.1353(7) 0.2272(8) 0.3680(2) 0.110(7) Uani 1 1 d G
H604 H -0.1375 0.1874 0.3534 0.132 Uiso 1 1 calc R
C605 C -0.1116(6) 0.1982(6) 0.3936(2) 0.098(6) Uani 1 1 d G
H605 H -0.0978 0.1391 0.3962 0.118 Uiso 1 1 calc R
C606 C -0.1084(5) 0.2575(6) 0.41541(18) 0.074(5) Uani 1 1 d G
H606 H -0.0925 0.2382 0.4326 0.089 Uiso 1 1 calc R
C611 C -0.1512(4) 0.3602(5) 0.46758(14) 0.062(4) Uani 1 1 d G
C612 C -0.2150(4) 0.3146(6) 0.46366(16) 0.061(4) Uani 1 1 d G
H612 H -0.2371 0.3127 0.4464 0.074 Uiso 1 1 calc R
C613 C -0.2457(5) 0.2719(7) 0.4855(2) 0.083(5) Uani 1 1 d G
H613 H -0.2884 0.2413 0.4828 0.099 Uiso 1 1 calc R
C614 C -0.2127(6) 0.2748(7) 0.51120(17) 0.091(6) Uani 1 1 d G
H614 H -0.2332 0.2462 0.5258 0.11 Uiso 1 1 calc R
C615 C -0.1489(6) 0.3204(7) 0.51513(14) 0.101(6) Uani 1 1 d G
H615 H -0.1268 0.3223 0.5323 0.122 Uiso 1 1 calc R
C616 C -0.1182(4) 0.3631(7) 0.49331(16) 0.083(5) Uani 1 1 d G
H616 H -0.0755 0.3937 0.4959 0.099 Uiso 1 1 calc R
C701 C -0.1679(4) 0.9336(6) 0.42510(18) 0.060(4) Uani 1 1 d G
C702 C -0.1844(6) 0.9957(7) 0.44494(17) 0.086(6) Uani 1 1 d G
H702 H -0.163 0.992 0.4623 0.104 Uiso 1 1 calc R
C703 C -0.2328(7) 1.0635(7) 0.4389(3) 0.126(8) Uani 1 1 d G
H703 H -0.2439 1.1051 0.4522 0.152 Uiso 1 1 calc R
C704 C -0.2648(6) 1.0690(7) 0.4130(3) 0.121(8) Uani 1 1 d G
H704 H -0.2972 1.1144 0.409 0.145 Uiso 1 1 calc R
C705 C -0.2483(6) 1.0069(8) 0.3932(2) 0.088(6) Uani 1 1 d G
H705 H -0.2697 1.0106 0.3759 0.105 Uiso 1 1 calc R
C706 C -0.1999(5) 0.9391(7) 0.39922(17) 0.075(5) Uani 1 1 d G
H706 H -0.1888 0.8975 0.3859 0.09 Uiso 1 1 calc R
C711 C -0.0409(4) 0.8914(7) 0.45553(16) 0.068(5) Uani 1 1 d G
C712 C -0.0199(6) 0.9776(7) 0.44910(19) 0.094(6) Uani 1 1 d G
H712 H -0.0457 1.0104 0.4361 0.113 Uiso 1 1 calc R
C713 C 0.0397(6) 1.0148(7) 0.4621(2) 0.104(7) Uani 1 1 d G
H713 H 0.0538 1.0724 0.4578 0.124 Uiso 1 1 calc R
C714 C 0.0782(5) 0.9658(9) 0.4816(2) 0.114(7) Uani 1 1 d G
H714 H 0.1181 0.9907 0.4903 0.137 Uiso 1 1 calc R
C715 C 0.0572(5) 0.8796(9) 0.48805(19) 0.095(6) Uani 1 1 d G
H715 H 0.0829 0.8469 0.5011 0.114 Uiso 1 1 calc R
C716 C -0.0024(5) 0.8424(6) 0.47500(19) 0.077(5) Uani 1 1 d G
H716 H -0.0165 0.7848 0.4793 0.092 Uiso 1 1 calc R
O11 O 0.0542(6) 0.6353(8) 0.2765(2) 0.080(3) Uani 1 1 d .
O12 O 0.1365(6) 0.8981(7) 0.25444(19) 0.074(3) Uani 1 1 d .
O13 O 0.2914(5) 0.5502(6) 0.28174(16) 0.060(3) Uani 1 1 d .
O21 O 0.0386(4) 0.7922(6) 0.32895(18) 0.057(3) Uani 1 1 d .
O23 O 0.2714(5) 0.8447(7) 0.36711(18) 0.065(3) Uani 1 1 d .
O31 O 0.4072(5) 0.6284(8) 0.3454(2) 0.079(3) Uani 1 1 d .
O41 O 0.3969(6) 0.9322(8) 0.3298(2) 0.093(4) Uani 1 1 d .
O42 O 0.4369(6) 0.6994(8) 0.2736(2) 0.093(4) Uani 1 1 d .
O43 O 0.3019(6) 0.9517(8) 0.2429(2) 0.084(4) Uani 1 1 d .
O51 O 0.2351(5) 0.7308(8) 0.13258(16) 0.080(3) Uani 1 1 d .
O57 O 0.3141(6) 0.8379(8) 0.0496(2) 0.084(4) Uani 1 1 d .
O61 O -0.0920(5) 0.6036(7) 0.38117(17) 0.068(3) Uani 1 1 d .
O65 O 0.2901(5) 0.4629(7) 0.09149(19) 0.070(3) Uani 1 1 d .
O67 O -0.0475(5) 0.6179(7) 0.47598(18) 0.069(3) Uani 1 1 d .
O71 O -0.1624(7) 0.8241(9) 0.5119(2) 0.109(5) Uani 1 1 d .
O81 O 0.3518(6) 0.4325(9) 0.0343(2) 0.095(4) Uani 1 1 d .
O82 O 0.1548(7) 0.5495(10) -0.0209(2) 0.110(5) Uani 1 1 d .
O83 O 0.3553(6) 0.7176(10) -0.0057(2) 0.116(5) Uani 1 1 d .
P1 P 0.21651(18) 0.6822(3) 0.22887(6) 0.0485(9) Uani 1 1 d .
P2 P 0.17365(18) 0.9915(2) 0.32381(7) 0.0502(9) Uani 1 1 d .
P3 P 0.20778(17) 0.5949(2) 0.35072(6) 0.0459(9) Uani 1 1 d .
P5 P 0.39852(19) 0.6594(3) 0.08897(7) 0.0682(13) Uani 1 1 d .
P6 P -0.11701(19) 0.4239(3) 0.43951(6) 0.0541(10) Uani 1 1 d .
P7 P -0.11326(19) 0.8405(3) 0.43550(7) 0.0570(10) Uani 1 1 d .
Ir1 Ir 0.19899(2) 0.71616(4) 0.274085(9) 0.04259(13) Uani 1 1 d .
Ir2 Ir 0.18549(3) 0.84244(4) 0.312404(9) 0.04227(13) Uani 1 1 d .
Ir3 Ir 0.26701(2) 0.69658(4) 0.324447(9) 0.04126(13) Uani 1 1 d .
Ir4 Ir 0.31439(3) 0.81922(4) 0.288558(10) 0.04579(14) Uani 1 1 d .
Ir5 Ir 0.27916(3) 0.66339(4) 0.077679(10) 0.05297(16) Uani 1 1 d .
Ir6 Ir -0.16313(3) 0.56540(4) 0.433826(9) 0.04889(15) Uani 1 1 d .
Ir7 Ir -0.17592(3) 0.73032(4) 0.457578(10) 0.05330(16) Uani 1 1 d .
Ir8 Ir 0.25915(3) 0.59376(5) 0.026046(10) 0.05808(17) Uani 1 1 d .
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
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
C7S C1S C2S 123(2) . .
C7S C1S C6S 117(2) . .
C2S C1S C6S 120 . .
C1S C2S C3S 120 . .
C4S C3S C2S 120 . .
C5S C4S C3S 120 . .
C4S C5S C6S 120 . .
C5S C6S C1S 120 . .
O11 C11 Ir1 174.9(13) . .
O12 C12 Ir2 139.9(10) . .
O12 C12 Ir1 142.0(10) . .
Ir2 C12 Ir1 78.1(4) . .
O13 C13 Ir1 145.7(10) . .
O13 C13 Ir3 132.9(9) . .
Ir1 C13 Ir3 81.4(5) . .
O21 C21 Ir2 173.9(12) . .
O23 C23 Ir3 140.7(10) . .
O23 C23 Ir2 137.7(11) . .
Ir3 C23 Ir2 81.1(4) . .
O31 C31 Ir3 175.5(12) . .
O41 C41 Ir4 175.8(13) . .
O42 C42 Ir4 176.7(13) . .
O43 C43 Ir4 175.8(14) . .
O51 C51 Ir5 174.5(11) . .
O57 C57 Ir5 140.9(12) . .
O57 C57 Ir7 137.0(12) . 2
Ir5 C57 Ir7 82.0(6) . 2
O61 C61 Ir6 172.3(12) . .
O65 C65 Ir5 142.2(11) . .
O65 C65 Ir6 138.6(12) . 2
Ir5 C65 Ir6 79.2(5) . 2
O67 C67 Ir6 140.1(12) . .
O67 C67 Ir7 137.0(11) . .
Ir6 C67 Ir7 82.9(4) . .
O71 C71 Ir7 178.3(15) . .
O81 C81 Ir8 179.1(16) . .
O82 C82 Ir8 174.7(15) . .
O83 C83 Ir8 176.0(15) . .
C102 C101 C106 120 . .
C102 C101 P1 117.3(4) . .
C106 C101 P1 122.7(4) . .
C103 C102 C101 120 . .
C104 C103 C102 120 . .
C103 C104 C105 120 . .
C106 C105 C104 120 . .
C105 C106 C101 120 . .
C112 C111 C116 120 . .
C112 C111 P1 120.6(5) . .
C116 C111 P1 119.1(5) . .
C113 C112 C111 120 . .
C112 C113 C114 120 . .
C115 C114 C113 120 . .
C114 C115 C116 120 . .
C115 C116 C111 120 . .
C122 C121 P1 121.1(8) . .
C123 C122 C127 120 . .
C123 C122 C121 121.6(7) . .
C127 C122 C121 118.3(7) . .
C122 C123 C124 120 . .
C125 C124 C123 120 . .
C126 C125 C124 120 . .
C126 C125 C128 117.9(8) . .
C124 C125 C128 122.1(8) . .
C127 C126 C125 120 . .
C126 C127 C122 120 . .
C125 C128 P5 115.5(9) . .
C202 C201 C206 120 . .
C202 C201 P2 118.2(6) . .
C206 C201 P2 121.8(6) . .
C203 C202 C201 120 . .
C204 C203 C202 120 . .
C205 C204 C203 120 . .
C206 C205 C204 120 . .
C205 C206 C201 120 . .
C212 C211 C216 120 . .
C212 C211 P2 121.2(5) . .
C216 C211 P2 118.6(5) . .
C211 C212 C213 120 . .
C214 C213 C212 120 . .
C215 C214 C213 120 . .
C214 C215 C216 120 . .
C215 C216 C211 120 . .
C222 C221 P2 116.5(8) . .
C223 C222 C227 120 . .
C223 C222 C221 119.6(7) . .
C227 C222 C221 120.4(7) . .
C224 C223 C222 120 . .
C225 C224 C223 120 . .
C224 C225 C226 120 . .
C224 C225 C228 118.6(8) . .
C226 C225 C228 121.1(8) . .
C227 C226 C225 120 . .
C226 C227 C222 120 . .
C225 C228 P7 116.0(9) . .
C302 C301 C306 120 . .
C302 C301 P3 118.9(4) . .
C306 C301 P3 120.7(4) . .
C301 C302 C303 120 . .
C302 C303 C304 120 . .
C305 C304 C303 120 . .
C304 C305 C306 120 . .
C305 C306 C301 120 . .
C312 C311 C316 120 . .
C312 C311 P3 117.5(5) . .
C316 C311 P3 121.9(5) . .
C311 C312 C313 120 . .
C314 C313 C312 120 . .
C315 C314 C313 120 . .
C316 C315 C314 120 . .
C315 C316 C311 120 . .
C322 C321 P3 113.1(8) . .
C323 C322 C327 120 . .
C323 C322 C321 122.6(6) . .
C327 C322 C321 117.2(6) . .
C324 C323 C322 120 . .
C325 C324 C323 120 . .
C324 C325 C326 120 . .
C324 C325 C328 120.3(7) . .
C326 C325 C328 119.5(7) . .
C325 C326 C327 120 . .
C326 C327 C322 120 . .
C325 C328 P6 114.2(8) . .
C502 C501 C506 120 . .
C502 C501 P5 118.7(6) . .
C506 C501 P5 121.3(6) . .
C503 C502 C501 120 . .
C502 C503 C504 120 . .
C505 C504 C503 120 . .
C504 C505 C506 120 . .
C505 C506 C501 120 . .
C512 C511 C516 120 . .
C512 C511 P5 117.3(9) . .
C516 C511 P5 122.7(9) . .
C513 C512 C511 120 . .
C514 C513 C512 120 . .
C513 C514 C515 120 . .
C516 C515 C514 120 . .
C515 C516 C511 120 . .
C602 C601 C606 120 . .
C602 C601 P6 120.8(5) . .
C606 C601 P6 119.0(5) . .
C603 C602 C601 120 . .
C602 C603 C604 120 . .
C603 C604 C605 120 . .
C606 C605 C604 120 . .
C605 C606 C601 120 . .
C612 C611 C616 120 . .
C612 C611 P6 118.8(4) . .
C616 C611 P6 121.0(5) . .
C613 C612 C611 120 . .
C612 C613 C614 120 . .
C615 C614 C613 120 . .
C616 C615 C614 120 . .
C615 C616 C611 120 . .
C702 C701 C706 120 . .
C702 C701 P7 117.4(5) . .
C706 C701 P7 122.2(5) . .
C703 C702 C701 120 . .
C704 C703 C702 120 . .
C703 C704 C705 120 . .
C706 C705 C704 120 . .
C705 C706 C701 120 . .
C712 C711 C716 120 . .
C712 C711 P7 118.7(6) . .
C716 C711 P7 120.9(6) . .
C713 C712 C711 120 . .
C712 C713 C714 120 . .
C713 C714 C715 120 . .
C714 C715 C716 120 . .
C715 C716 C711 120 . .
C111 P1 C121 107.4(5) . .
C111 P1 C101 105.0(4) . .
C121 P1 C101 102.8(5) . .
C111 P1 Ir1 113.9(3) . .
C121 P1 Ir1 112.2(4) . .
C101 P1 Ir1 114.6(3) . .
C201 P2 C211 103.9(4) . .
C201 P2 C221 102.8(5) . .
C211 P2 C221 100.3(5) . .
C201 P2 Ir2 115.6(3) . .
C211 P2 Ir2 117.9(3) . .
C221 P2 Ir2 114.1(5) . .
C311 P3 C301 105.7(4) . .
C311 P3 C321 107.0(5) . .
C301 P3 C321 101.1(4) . .
C311 P3 Ir3 109.5(3) . .
C301 P3 Ir3 116.6(3) . .
C321 P3 Ir3 116.0(4) . .
C511 P5 C501 100.9(6) . .
C511 P5 C128 102.3(6) . .
C501 P5 C128 102.2(6) . .
C511 P5 Ir5 116.2(4) . .
C501 P5 Ir5 117.6(4) . .
C128 P5 Ir5 115.2(5) . .
C601 P6 C611 101.4(4) . .
C601 P6 C328 100.7(5) . .
C611 P6 C328 105.4(5) . .
C601 P6 Ir6 117.8(3) . .
C611 P6 Ir6 115.7(3) . .
C328 P6 Ir6 113.8(5) . .
C701 P7 C711 103.9(5) . .
C701 P7 C228 105.5(6) . .
C711 P7 C228 102.7(5) . .
C701 P7 Ir7 112.9(3) . .
C711 P7 Ir7 115.4(3) . .
C228 P7 Ir7 115.1(5) . .
C11 Ir1 C13 102.1(6) . .
C11 Ir1 C12 95.0(5) . .
C13 Ir1 C12 157.9(5) . .
C11 Ir1 P1 94.7(4) . .
C13 Ir1 P1 92.3(3) . .
C12 Ir1 P1 100.2(3) . .
C11 Ir1 Ir2 100.5(4) . .
C13 Ir1 Ir2 111.6(3) . .
C12 Ir1 Ir2 50.7(3) . .
P1 Ir1 Ir2 147.91(10) . .
C11 Ir1 Ir4 160.9(4) . .
C13 Ir1 Ir4 82.5(4) . .
C12 Ir1 Ir4 76.9(3) . .
P1 Ir1 Ir4 103.62(9) . .
Ir2 Ir1 Ir4 60.941(18) . .
C11 Ir1 Ir3 109.2(4) . .
C13 Ir1 Ir3 51.6(3) . .
C12 Ir1 Ir3 109.5(3) . .
P1 Ir1 Ir3 139.40(9) . .
Ir2 Ir1 Ir3 60.002(18) . .
Ir4 Ir1 Ir3 59.171(18) . .
C21 Ir2 C12 96.6(5) . .
C21 Ir2 C23 102.6(5) . .
C12 Ir2 C23 155.3(4) . .
C21 Ir2 P2 92.7(4) . .
C12 Ir2 P2 99.7(3) . .
C23 Ir2 P2 94.9(4) . .
C21 Ir2 Ir1 99.3(4) . .
C12 Ir2 Ir1 51.2(3) . .
C23 Ir2 Ir1 109.6(3) . .
P2 Ir2 Ir1 149.45(9) . .
C21 Ir2 Ir3 105.7(4) . .
C12 Ir2 Ir3 111.3(3) . .
C23 Ir2 Ir3 48.4(3) . .
P2 Ir2 Ir3 141.22(9) . .
Ir1 Ir2 Ir3 61.377(19) . .
C21 Ir2 Ir4 158.5(4) . .
C12 Ir2 Ir4 76.9(3) . .
C23 Ir2 Ir4 79.6(3) . .
P2 Ir2 Ir4 108.56(9) . .
Ir1 Ir2 Ir4 60.515(18) . .
Ir3 Ir2 Ir4 59.473(18) . .
C31 Ir3 C23 102.2(5) . .
C31 Ir3 C13 97.0(5) . .
C23 Ir3 C13 155.5(5) . .
C31 Ir3 P3 91.1(4) . .
C23 Ir3 P3 99.0(3) . .
C13 Ir3 P3 95.7(3) . .
C31 Ir3 Ir4 98.7(4) . .
C23 Ir3 Ir4 81.6(3) . .
C13 Ir3 Ir4 80.6(3) . .
P3 Ir3 Ir4 169.84(9) . .
C31 Ir3 Ir2 145.5(5) . .
C23 Ir3 Ir2 50.6(3) . .
C13 Ir3 Ir2 105.6(3) . .
P3 Ir3 Ir2 111.80(9) . .
Ir4 Ir3 Ir2 60.770(19) . .
C31 Ir3 Ir1 137.9(4) . .
C23 Ir3 Ir1 109.0(3) . .
C13 Ir3 Ir1 47.0(3) . .
P3 Ir3 Ir1 110.60(8) . .
Ir4 Ir3 Ir1 60.034(18) . .
Ir2 Ir3 Ir1 58.621(18) . .
C43 Ir4 C42 105.6(6) . .
C43 Ir4 C41 100.8(6) . .
C42 Ir4 C41 98.8(6) . .
C43 Ir4 Ir3 154.5(4) . .
C42 Ir4 Ir3 90.9(4) . .
C41 Ir4 Ir3 95.6(4) . .
C43 Ir4 Ir1 96.4(4) . .
C42 Ir4 Ir1 100.7(4) . .
C41 Ir4 Ir1 149.3(4) . .
Ir3 Ir4 Ir1 60.795(18) . .
C43 Ir4 Ir2 99.6(4) . .
C42 Ir4 Ir2 149.2(4) . .
C41 Ir4 Ir2 93.5(4) . .
Ir3 Ir4 Ir2 59.756(18) . .
Ir1 Ir4 Ir2 58.544(18) . .
C51 Ir5 C57 103.0(6) . .
C51 Ir5 C65 98.8(5) . .
C57 Ir5 C65 153.6(5) . .
C51 Ir5 P5 93.0(4) . .
C57 Ir5 P5 98.1(4) . .
C65 Ir5 P5 95.3(4) . .
C51 Ir5 Ir6 98.8(4) . 2
C57 Ir5 Ir6 110.6(4) . 2
C65 Ir5 Ir6 50.7(3) . 2
P5 Ir5 Ir6 145.25(13) . 2
C51 Ir5 Ir7 105.2(4) . 2
C57 Ir5 Ir7 50.1(4) . 2
C65 Ir5 Ir7 109.7(3) . 2
P5 Ir5 Ir7 145.80(11) . 2
Ir6 Ir5 Ir7 60.79(2) 2 2
C51 Ir5 Ir8 158.1(4) . .
C57 Ir5 Ir8 79.1(4) . .
C65 Ir5 Ir8 75.1(3) . .
P5 Ir5 Ir8 108.35(9) . .
Ir6 Ir5 Ir8 60.828(19) 2 .
Ir7 Ir5 Ir8 59.13(2) 2 .
C61 Ir6 C67 101.8(5) . .
C61 Ir6 C65 98.8(5) . 2
C67 Ir6 C65 153.4(5) . 2
C61 Ir6 P6 93.7(4) . .
C67 Ir6 P6 98.1(4) . .
C65 Ir6 P6 97.0(4) 2 .
C61 Ir6 Ir5 98.5(4) . 2
C67 Ir6 Ir5 109.8(4) . 2
C65 Ir6 Ir5 50.1(4) 2 2
P6 Ir6 Ir5 146.27(10) . 2
C61 Ir6 Ir7 104.9(4) . .
C67 Ir6 Ir7 49.0(4) . .
C65 Ir6 Ir7 109.3(4) 2 .
P6 Ir6 Ir7 144.54(9) . .
Ir5 Ir6 Ir7 60.89(2) 2 .
C61 Ir6 Ir8 157.9(4) . 2
C67 Ir6 Ir8 79.7(3) . 2
C65 Ir6 Ir8 75.0(3) 2 2
P6 Ir6 Ir8 108.03(8) . 2
Ir5 Ir6 Ir8 60.971(19) 2 2
Ir7 Ir6 Ir8 59.21(2) . 2
C71 Ir7 C67 101.2(6) . .
C71 Ir7 C57 98.4(6) . 2
C67 Ir7 C57 152.8(6) . 2
C71 Ir7 P7 92.4(5) . .
C67 Ir7 P7 101.9(4) . .
C57 Ir7 P7 95.9(4) 2 .
C71 Ir7 Ir8 97.6(5) . 2
C67 Ir7 Ir8 80.0(4) . 2
C57 Ir7 Ir8 78.9(5) 2 2
P7 Ir7 Ir8 169.28(9) . 2
C71 Ir7 Ir6 142.2(5) . .
C67 Ir7 Ir6 48.0(3) . .
C57 Ir7 Ir6 106.0(5) 2 .
P7 Ir7 Ir6 112.90(9) . .
Ir8 Ir7 Ir6 60.48(2) 2 .
C71 Ir7 Ir5 140.3(5) . 2
C67 Ir7 Ir5 106.2(3) . 2
C57 Ir7 Ir5 47.9(4) 2 2
P7 Ir7 Ir5 109.03(9) . 2
Ir8 Ir7 Ir5 60.54(2) 2 2
Ir6 Ir7 Ir5 58.32(2) . 2
C81 Ir8 C83 100.1(7) . .
C81 Ir8 C82 105.4(7) . .
C83 Ir8 C82 99.9(6) . .
C81 Ir8 Ir7 155.1(4) . 2
C83 Ir8 Ir7 94.1(5) . 2
C82 Ir8 Ir7 92.0(5) . 2
C81 Ir8 Ir6 100.2(4) . 2
C83 Ir8 Ir6 151.7(5) . 2
C82 Ir8 Ir6 93.5(4) . 2
Ir7 Ir8 Ir6 60.31(2) 2 2
C81 Ir8 Ir5 96.9(4) . .
C83 Ir8 Ir5 99.8(4) . .
C82 Ir8 Ir5 146.9(4) . .
Ir7 Ir8 Ir5 60.33(2) 2 .
Ir6 Ir8 Ir5 58.201(19) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1S C7S 1.34(4) .
C1S C2S 1.39 .
C1S C6S 1.39 .
C2S C3S 1.39 .
C3S C4S 1.39 .
C4S C5S 1.39 .
C5S C6S 1.39 .
C11 O11 1.141(15) .
C11 Ir1 1.852(13) .
C12 O12 1.131(14) .
C12 Ir2 2.124(12) .
C12 Ir1 2.140(12) .
C13 O13 1.139(14) .
C13 Ir1 2.043(13) .
C13 Ir3 2.188(12) .
C21 O21 1.129(14) .
C21 Ir2 1.880(13) .
C23 O23 1.161(14) .
C23 Ir3 2.061(13) .
C23 Ir2 2.130(11) .
C31 O31 1.145(15) .
C31 Ir3 1.841(13) .
C41 O41 1.090(16) .
C41 Ir4 1.941(14) .
C42 O42 1.133(16) .
C42 Ir4 1.901(14) .
C43 O43 1.100(16) .
C43 Ir4 1.901(15) .
C51 O51 1.139(14) .
C51 Ir5 1.883(13) .
C57 O57 1.148(18) .
C57 Ir5 2.059(17) .
C57 Ir7 2.129(15) 2
C61 O61 1.139(14) .
C61 Ir6 1.873(13) .
C65 O65 1.152(16) .
C65 Ir5 2.092(15) .
C65 Ir6 2.109(13) 2
C67 O67 1.180(14) .
C67 Ir6 2.057(12) .
C67 Ir7 2.089(14) .
C71 O71 1.189(17) .
C71 Ir7 1.829(15) .
C81 O81 1.150(19) .
C81 Ir8 1.850(17) .
C82 O82 1.125(16) .
C82 Ir8 1.928(15) .
C83 O83 1.155(18) .
C83 Ir8 1.902(16) .
C101 C102 1.39 .
C101 C106 1.39 .
C101 P1 1.847(8) .
C102 C103 1.39 .
C103 C104 1.39 .
C104 C105 1.39 .
C105 C106 1.39 .
C111 C112 1.39 .
C111 C116 1.39 .
C111 P1 1.806(8) .
C112 C113 1.39 .
C113 C114 1.39 .
C114 C115 1.39 .
C115 C116 1.39 .
C121 C122 1.546(13) .
C121 P1 1.823(13) .
C122 C123 1.39 .
C122 C127 1.39 .
C123 C124 1.39 .
C124 C125 1.39 .
C125 C126 1.39 .
C125 C128 1.546(13) .
C126 C127 1.39 .
C128 P5 1.837(15) .
C201 C202 1.39 .
C201 C206 1.39 .
C201 P2 1.805(8) .
C202 C203 1.39 .
C203 C204 1.39 .
C204 C205 1.39 .
C205 C206 1.39 .
C211 C212 1.39 .
C211 C216 1.39 .
C211 P2 1.830(8) .
C212 C213 1.39 .
C213 C214 1.39 .
C214 C215 1.39 .
C215 C216 1.39 .
C221 C222 1.486(14) .
C221 P2 1.855(12) .
C222 C223 1.39 .
C222 C227 1.39 .
C223 C224 1.39 .
C224 C225 1.39 .
C225 C226 1.39 .
C225 C228 1.532(14) .
C226 C227 1.39 .
C228 P7 1.844(12) .
C301 C302 1.39 .
C301 C306 1.39 .
C301 P3 1.815(7) .
C302 C303 1.39 .
C303 C304 1.39 .
C304 C305 1.39 .
C305 C306 1.39 .
C311 C312 1.39 .
C311 C316 1.39 .
C311 P3 1.812(8) .
C312 C313 1.39 .
C313 C314 1.39 .
C314 C315 1.39 .
C315 C316 1.39 .
C321 C322 1.541(13) .
C321 P3 1.875(12) .
C322 C323 1.39 .
C322 C327 1.39 .
C323 C324 1.39 .
C324 C325 1.39 .
C325 C326 1.39 .
C325 C328 1.506(12) .
C326 C327 1.39 .
C328 P6 1.853(12) .
C501 C502 1.39 .
C501 C506 1.39 .
C501 P5 1.790(10) .
C502 C503 1.39 .
C503 C504 1.39 .
C504 C505 1.39 .
C505 C506 1.39 .
C511 C512 1.39 .
C511 C516 1.39 .
C511 P5 1.780(11) .
C512 C513 1.39 .
C513 C514 1.39 .
C514 C515 1.39 .
C515 C516 1.39 .
C601 C602 1.39 .
C601 C606 1.39 .
C601 P6 1.810(8) .
C602 C603 1.39 .
C603 C604 1.39 .
C604 C605 1.39 .
C605 C606 1.39 .
C611 C612 1.39 .
C611 C616 1.39 .
C611 P6 1.812(7) .
C612 C613 1.39 .
C613 C614 1.39 .
C614 C615 1.39 .
C615 C616 1.39 .
C701 C702 1.39 .
C701 C706 1.39 .
C701 P7 1.797(9) .
C702 C703 1.39 .
C703 C704 1.39 .
C704 C705 1.39 .
C705 C706 1.39 .
C711 C712 1.39 .
C711 C716 1.39 .
C711 P7 1.820(9) .
C712 C713 1.39 .
C713 C714 1.39 .
C714 C715 1.39 .
C715 C716 1.39 .
P1 Ir1 2.311(3) .
P2 Ir2 2.315(4) .
P3 Ir3 2.307(3) .
P5 Ir5 2.298(4) .
P6 Ir6 2.305(4) .
P7 Ir7 2.319(4) .
Ir1 Ir2 2.6858(7) .
Ir1 Ir4 2.7407(7) .
Ir1 Ir3 2.7614(7) .
Ir2 Ir3 2.7245(7) .
Ir2 Ir4 2.7521(7) .
Ir3 Ir4 2.7166(7) .
Ir5 Ir6 2.6775(8) 2
Ir5 Ir7 2.7490(8) 2
Ir5 Ir8 2.7547(7) .
Ir6 C65 2.109(13) 2
Ir6 Ir5 2.6775(8) 2
Ir6 Ir7 2.7462(9) .
Ir6 Ir8 2.7508(7) 2
Ir7 C57 2.129(15) 2
Ir7 Ir8 2.7154(9) 2
Ir7 Ir5 2.7490(8) 2
Ir8 Ir7 2.7154(9) 2
Ir8 Ir6 2.7508(7) 2
