#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/86/4308669.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_4308669
loop_
_publ_author_name
'Richard D. Adams'
'Burjor Captain'
'Jack L. Smith'
_publ_contact_author_name        'Richard D. Adams'
_publ_section_title
;
High-Nuclearity Iridium Carbonyl Clusters Containing Phenylgermyl
Ligands: Synthesis, Structures, and Reactivity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1413
_journal_page_last               1420
_journal_paper_doi               10.1021/ic0485108
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C96.5 H76 Cl Ge6 Ir3 O6'
_chemical_formula_weight         2379.16
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.4930(10)
_cell_angle_beta                 98.2080(10)
_cell_angle_gamma                118.0860(10)
_cell_formula_units_Z            2
_cell_length_a                   15.3856(5)
_cell_length_b                   15.7158(5)
_cell_length_c                   20.5575(6)
_cell_measurement_reflns_used    7526
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      2.21
_cell_volume                     4159.8(2)
_computing_cell_refinement       'SAINT+  V6.2 (Bruker, 2001)'
_computing_data_collection       'SMART V5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT+  V6.2'
_computing_molecular_graphics    'SHELXTL V6.1 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34536
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.04
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    7.001
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_process_details   '(SADABS, Bruker, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2286
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.504
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1012
_refine_ls_number_reflns         14659
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0371
_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)+(0.0382P)²+3.4957P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                11933
_reflns_number_total             14659
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0485108si20041027_105929_5.cif
_cod_data_source_block           Ir3Ge6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C96.50 H76 Cl Ge6 Ir3 O6'
_cod_database_code               4308669
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.580796(19) 0.432027(19) 0.250331(13) 0.02849(7) Uani 1 1 d . . .
Ir2 Ir 0.799644(19) 0.522667(19) 0.259331(13) 0.02835(7) Uani 1 1 d . . .
Ir3 Ir 0.706263(19) 0.646703(19) 0.271407(13) 0.02877(7) Uani 1 1 d . . .
Ge1 Ge 0.68036(5) 0.34370(5) 0.26120(3) 0.02929(16) Uani 1 1 d . . .
Ge2 Ge 0.89601(5) 0.71166(5) 0.28270(3) 0.03009(16) Uani 1 1 d . . .
Ge3 Ge 0.51403(5) 0.55431(5) 0.25423(3) 0.02945(16) Uani 1 1 d . . .
Ge4 Ge 0.40640(5) 0.27478(5) 0.23476(4) 0.03459(17) Uani 1 1 d . . .
Ge5 Ge 0.96023(5) 0.51309(5) 0.24566(4) 0.03279(17) Uani 1 1 d . . .
Ge6 Ge 0.72412(6) 0.81622(6) 0.26979(4) 0.03809(18) Uani 1 1 d . . .
O11 O 0.5230(4) 0.3705(4) 0.0946(3) 0.0543(14) Uani 1 1 d . . .
O12 O 0.6164(4) 0.4779(4) 0.4053(2) 0.0456(13) Uani 1 1 d . . .
O21 O 0.7477(4) 0.4614(5) 0.1035(3) 0.0615(16) Uani 1 1 d . . .
O22 O 0.8586(4) 0.5568(4) 0.4132(3) 0.0536(14) Uani 1 1 d . . .
O31 O 0.6660(4) 0.6079(4) 0.1163(3) 0.0517(14) Uani 1 1 d . . .
O32 O 0.7440(4) 0.7084(4) 0.4253(3) 0.0532(14) Uani 1 1 d . . .
C9 C 0.6937(5) 0.3078(5) 0.3475(3) 0.0349(16) Uani 1 1 d . . .
C10 C 0.6581(5) 0.2300(5) 0.1900(4) 0.0364(16) Uani 1 1 d . . .
C11 C 0.9488(6) 0.7765(6) 0.2131(4) 0.0424(18) Uani 1 1 d . . .
C12 C 1.0056(5) 0.7851(5) 0.3696(4) 0.0392(17) Uani 1 1 d . . .
C13 C 0.4396(5) 0.5521(5) 0.3239(3) 0.0345(16) Uani 1 1 d . . .
C14 C 0.4365(5) 0.5702(5) 0.1770(3) 0.0392(17) Uani 1 1 d . . .
C15 C 0.3854(6) 0.1458(6) 0.1798(4) 0.0452(19) Uani 1 1 d . . .
C16 C 0.3727(5) 0.2456(5) 0.3206(4) 0.0368(16) Uani 1 1 d . . .
C17 C 0.2879(5) 0.2809(6) 0.1883(4) 0.048(2) Uani 1 1 d . . .
C18 C 0.9447(5) 0.4353(6) 0.1520(4) 0.0412(17) Uani 1 1 d . . .
C19 C 0.5447(5) 0.3934(5) 0.1525(4) 0.0335(15) Uani 1 1 d . . .
C20 C 0.6025(5) 0.4602(5) 0.3481(4) 0.0314(15) Uani 1 1 d . . .
C21 C 0.9911(5) 0.4481(6) 0.3106(4) 0.0421(18) Uani 1 1 d . . .
C22 C 1.0917(5) 0.6379(6) 0.2588(4) 0.0416(18) Uani 1 1 d . . .
C23 C 0.8634(6) 0.9307(6) 0.3103(5) 0.059(2) Uani 1 1 d . . .
C24 C 0.6847(8) 0.8202(6) 0.1755(4) 0.059(2) Uani 1 1 d . . .
C25 C 0.6474(5) 0.8632(6) 0.3199(4) 0.0430(18) Uani 1 1 d . . .
C26 C 0.6094(6) 0.2074(6) 0.1215(4) 0.0473(19) Uani 1 1 d . . .
H18 H 0.5841 0.2470 0.1087 0.057 Uiso 1 1 calc R . .
C27 C 0.5976(6) 0.1273(6) 0.0717(4) 0.059(2) Uani 1 1 d . . .
H19 H 0.5645 0.1139 0.0264 0.071 Uiso 1 1 calc R . .
C28 C 0.6343(7) 0.0681(7) 0.0891(5) 0.064(2) Uani 1 1 d . . .
H20 H 0.6279 0.0154 0.0556 0.077 Uiso 1 1 calc R . .
C29 C 0.7671(5) 0.4861(5) 0.1617(4) 0.0390(17) Uani 1 1 d . . .
C30 C 0.8378(5) 0.5456(5) 0.3560(4) 0.0367(16) Uani 1 1 d . . .
C31 C 0.6808(7) 0.0876(6) 0.1567(5) 0.067(3) Uani 1 1 d . . .
H23 H 0.7040 0.0464 0.1690 0.080 Uiso 1 1 calc R . .
C32 C 0.6935(6) 0.1665(6) 0.2058(4) 0.050(2) Uani 1 1 d . . .
H24 H 0.7264 0.1787 0.2510 0.060 Uiso 1 1 calc R . .
C33 C 0.6122(6) 0.2718(6) 0.3765(4) 0.0454(19) Uani 1 1 d . . .
H25 H 0.5514 0.2661 0.3553 0.054 Uiso 1 1 calc R . .
C34 C 0.6188(7) 0.2439(6) 0.4362(4) 0.057(2) Uani 1 1 d . . .
H26 H 0.5626 0.2194 0.4542 0.068 Uiso 1 1 calc R . .
C35 C 0.7071(7) 0.2520(6) 0.4687(4) 0.056(2) Uani 1 1 d . . .
H27 H 0.7119 0.2347 0.5095 0.068 Uiso 1 1 calc R . .
C36 C 0.7890(7) 0.2861(6) 0.4407(4) 0.057(2) Uani 1 1 d . . .
H28 H 0.8490 0.2904 0.4620 0.069 Uiso 1 1 calc R . .
C37 C 0.7825(6) 0.3140(6) 0.3815(4) 0.048(2) Uani 1 1 d . . .
H29 H 0.8389 0.3376 0.3635 0.058 Uiso 1 1 calc R . .
C38 C 0.9750(6) 0.3528(6) 0.2909(4) 0.053(2) Uani 1 1 d . . .
H30 H 0.9478 0.3165 0.2448 0.064 Uiso 1 1 calc R . .
C39 C 0.6821(5) 0.6221(5) 0.1733(4) 0.0340(16) Uani 1 1 d . . .
C40 C 0.7307(5) 0.6847(5) 0.3673(3) 0.0343(16) Uani 1 1 d . . .
C41 C 0.9982(7) 0.3091(7) 0.3384(6) 0.070(3) Uani 1 1 d . . .
H33 H 0.9863 0.2440 0.3238 0.084 Uiso 1 1 calc R . .
C42 C 1.0389(7) 0.3617(8) 0.4069(6) 0.074(3) Uani 1 1 d . . .
H34 H 1.0556 0.3326 0.4384 0.089 Uiso 1 1 calc R . .
C43 C 1.0545(6) 0.4556(8) 0.4284(5) 0.063(2) Uani 1 1 d . . .
H35 H 1.0810 0.4906 0.4748 0.075 Uiso 1 1 calc R . .
C44 C 1.0308(5) 0.5001(6) 0.3812(4) 0.050(2) Uani 1 1 d . . .
H36 H 1.0414 0.5645 0.3964 0.060 Uiso 1 1 calc R . .
C45 C 1.1790(6) 0.6647(6) 0.3093(4) 0.056(2) Uani 1 1 d . . .
H37 H 1.1737 0.6269 0.3400 0.067 Uiso 1 1 calc R . .
C46 C 1.2733(7) 0.7470(8) 0.3141(5) 0.076(3) Uani 1 1 d . . .
H38 H 1.3302 0.7643 0.3483 0.091 Uiso 1 1 calc R . .
C47 C 1.2826(8) 0.8026(8) 0.2687(6) 0.079(3) Uani 1 1 d . . .
H39 H 1.3458 0.8579 0.2723 0.094 Uiso 1 1 calc R . .
C48 C 1.1993(7) 0.7770(7) 0.2179(5) 0.066(3) Uani 1 1 d . . .
H40 H 1.2059 0.8145 0.1868 0.079 Uiso 1 1 calc R . .
C49 C 1.1060(6) 0.6959(6) 0.2129(4) 0.052(2) Uani 1 1 d . . .
H41 H 1.0503 0.6789 0.1778 0.063 Uiso 1 1 calc R . .
C50 C 0.9878(6) 0.7898(6) 0.4340(4) 0.049(2) Uani 1 1 d . . .
H42 H 0.9208 0.7563 0.4371 0.059 Uiso 1 1 calc R . .
C51 C 1.0659(7) 0.8424(7) 0.4937(4) 0.064(2) Uani 1 1 d . . .
H43 H 1.0512 0.8458 0.5361 0.077 Uiso 1 1 calc R . .
C52 C 1.1651(7) 0.8896(6) 0.4898(5) 0.062(2) Uani 1 1 d . . .
H44 H 1.2186 0.9263 0.5295 0.075 Uiso 1 1 calc R . .
C53 C 1.1845(6) 0.8818(6) 0.4267(5) 0.058(2) Uani 1 1 d . . .
H45 H 1.2517 0.9103 0.4237 0.069 Uiso 1 1 calc R . .
C54 C 1.1068(6) 0.8330(6) 0.3686(4) 0.0483(19) Uani 1 1 d . . .
H46 H 1.1223 0.8318 0.3264 0.058 Uiso 1 1 calc R . .
C55 C 1.0245(6) 0.8774(6) 0.2320(5) 0.056(2) Uani 1 1 d . . .
H47 H 1.0475 0.9154 0.2776 0.068 Uiso 1 1 calc R . .
C56 C 1.0661(8) 0.9216(8) 0.1832(7) 0.089(4) Uani 1 1 d . . .
H48 H 1.1182 0.9887 0.1966 0.107 Uiso 1 1 calc R . .
C57 C 1.0314(9) 0.8677(11) 0.1152(7) 0.098(4) Uani 1 1 d . . .
H49 H 1.0607 0.8977 0.0829 0.117 Uiso 1 1 calc R . .
C58 C 0.9551(8) 0.7716(9) 0.0957(5) 0.075(3) Uani 1 1 d . . .
H50 H 0.9292 0.7356 0.0495 0.090 Uiso 1 1 calc R . .
C59 C 0.9150(6) 0.7263(7) 0.1439(4) 0.057(2) Uani 1 1 d . . .
H51 H 0.8631 0.6591 0.1294 0.069 Uiso 1 1 calc R . .
C60 C 0.4312(6) 0.5352(6) 0.1084(4) 0.0459(19) Uani 1 1 d . . .
H52 H 0.4665 0.5025 0.0975 0.055 Uiso 1 1 calc R . .
C61 C 0.3758(6) 0.5474(7) 0.0563(4) 0.059(2) Uani 1 1 d . . .
H53 H 0.3736 0.5228 0.0110 0.071 Uiso 1 1 calc R . .
C62 C 0.3235(7) 0.5960(7) 0.0711(5) 0.069(3) Uani 1 1 d . . .
H54 H 0.2852 0.6042 0.0361 0.083 Uiso 1 1 calc R . .
C63 C 0.3287(6) 0.6323(7) 0.1383(4) 0.063(2) Uani 1 1 d . . .
H55 H 0.2935 0.6653 0.1488 0.076 Uiso 1 1 calc R . .
C64 C 0.3846(6) 0.6208(6) 0.1904(4) 0.050(2) Uani 1 1 d . . .
H56 H 0.3879 0.6475 0.2355 0.060 Uiso 1 1 calc R . .
C65 C 0.4832(6) 0.5886(6) 0.3953(4) 0.0442(18) Uani 1 1 d . . .
H57 H 0.5537 0.6201 0.4117 0.053 Uiso 1 1 calc R . .
C66 C 0.4247(6) 0.5791(6) 0.4418(4) 0.054(2) Uani 1 1 d . . .
H58 H 0.4556 0.6046 0.4887 0.065 Uiso 1 1 calc R . .
C67 C 0.3191(6) 0.5309(7) 0.4173(4) 0.057(2) Uani 1 1 d . . .
H59 H 0.2790 0.5236 0.4481 0.069 Uiso 1 1 calc R . .
C68 C 0.2736(6) 0.4941(7) 0.3482(4) 0.057(2) Uani 1 1 d . . .
H60 H 0.2030 0.4619 0.3320 0.068 Uiso 1 1 calc R . .
C69 C 0.3341(5) 0.5053(6) 0.3025(4) 0.0455(19) Uani 1 1 d . . .
H61 H 0.3025 0.4805 0.2557 0.055 Uiso 1 1 calc R . .
C70 C 0.2850(7) 0.3113(7) 0.1297(5) 0.069(3) Uani 1 1 d . . .
H62 H 0.3399 0.3295 0.1103 0.083 Uiso 1 1 calc R . .
C71 C 0.2017(8) 0.3147(9) 0.0999(6) 0.100(4) Uani 1 1 d . . .
H63 H 0.2010 0.3352 0.0602 0.120 Uiso 1 1 calc R . .
C72 C 0.1217(9) 0.2895(11) 0.1261(7) 0.119(5) Uani 1 1 d . . .
H64 H 0.0661 0.2931 0.1055 0.142 Uiso 1 1 calc R . .
C73 C 0.1225(9) 0.2593(12) 0.1821(7) 0.128(6) Uani 1 1 d . . .
H65 H 0.0662 0.2412 0.2001 0.153 Uiso 1 1 calc R . .
C74 C 0.2036(7) 0.2536(8) 0.2148(5) 0.085(3) Uani 1 1 d . . .
H66 H 0.2018 0.2319 0.2540 0.102 Uiso 1 1 calc R . .
C75 C 0.3406(6) 0.1518(6) 0.3301(4) 0.055(2) Uani 1 1 d . . .
H67 H 0.3350 0.1005 0.2958 0.066 Uiso 1 1 calc R . .
C76 C 0.3166(7) 0.1337(7) 0.3904(5) 0.070(3) Uani 1 1 d . . .
H68 H 0.2977 0.0708 0.3968 0.084 Uiso 1 1 calc R . .
C77 C 0.3201(6) 0.2050(7) 0.4401(4) 0.064(2) Uani 1 1 d . . .
H69 H 0.3044 0.1916 0.4805 0.076 Uiso 1 1 calc R . .
C78 C 0.3470(6) 0.2977(7) 0.4307(4) 0.057(2) Uani 1 1 d . . .
H70 H 0.3476 0.3467 0.4642 0.068 Uiso 1 1 calc R . .
C79 C 0.3731(5) 0.3183(6) 0.3716(4) 0.0447(18) Uani 1 1 d . . .
H71 H 0.3913 0.3812 0.3656 0.054 Uiso 1 1 calc R . .
C80 C 0.3145(7) 0.0941(7) 0.1164(4) 0.063(2) Uani 1 1 d . . .
H72 H 0.2792 0.1223 0.0978 0.076 Uiso 1 1 calc R . .
C81 C 0.2956(8) 0.0010(8) 0.0803(5) 0.084(3) Uani 1 1 d . . .
H73 H 0.2481 -0.0321 0.0377 0.100 Uiso 1 1 calc R . .
C82 C 0.3447(9) -0.0427(7) 0.1057(6) 0.080(3) Uani 1 1 d . . .
H74 H 0.3305 -0.1055 0.0807 0.096 Uiso 1 1 calc R . .
C83 C 0.4149(7) 0.0047(7) 0.1675(5) 0.065(2) Uani 1 1 d . . .
H75 H 0.4489 -0.0251 0.1853 0.078 Uiso 1 1 calc R . .
C84 C 0.4349(6) 0.0986(6) 0.2037(4) 0.056(2) Uani 1 1 d . . .
H76 H 0.4836 0.1312 0.2458 0.067 Uiso 1 1 calc R . .
C85 C 0.7463(10) 0.8306(9) 0.1313(6) 0.100(4) Uani 1 1 d . . .
H77 H 0.8097 0.8374 0.1470 0.120 Uiso 1 1 calc R . .
C86 C 0.7181(14) 0.8313(11) 0.0659(7) 0.137(7) Uani 1 1 d . . .
H78 H 0.7613 0.8374 0.0375 0.164 Uiso 1 1 calc R . .
C87 C 0.6276(14) 0.8231(9) 0.0422(6) 0.119(6) Uani 1 1 d . . .
H79 H 0.6102 0.8270 -0.0019 0.143 Uiso 1 1 calc R . .
C88 C 0.5617(10) 0.8094(7) 0.0815(6) 0.097(4) Uani 1 1 d . . .
H80 H 0.4976 0.7999 0.0640 0.116 Uiso 1 1 calc R . .
C89 C 0.5912(8) 0.8096(6) 0.1489(4) 0.067(3) Uani 1 1 d . . .
H81 H 0.5469 0.8024 0.1767 0.081 Uiso 1 1 calc R . .
C90 C 0.6482(7) 0.9492(6) 0.3109(4) 0.059(2) Uani 1 1 d . . .
H82 H 0.6806 0.9795 0.2798 0.071 Uiso 1 1 calc R . .
C91 C 0.6025(7) 0.9898(7) 0.3470(5) 0.069(3) Uani 1 1 d . . .
H83 H 0.6030 1.0466 0.3394 0.083 Uiso 1 1 calc R . .
C92 C 0.5553(7) 0.9482(8) 0.3946(5) 0.075(3) Uani 1 1 d . . .
H84 H 0.5239 0.9763 0.4188 0.090 Uiso 1 1 calc R . .
C93 C 0.5554(7) 0.8659(8) 0.4056(5) 0.070(3) Uani 1 1 d . . .
H85 H 0.5247 0.8377 0.4380 0.083 Uiso 1 1 calc R . .
C94 C 0.6015(6) 0.8230(6) 0.3682(4) 0.052(2) Uani 1 1 d . . .
H86 H 0.6010 0.7664 0.3761 0.063 Uiso 1 1 calc R . .
C95 C 0.9200(7) 0.9455(7) 0.3730(6) 0.076(3) Uani 1 1 d . . .
H87 H 0.8918 0.8994 0.3974 0.091 Uiso 1 1 calc R . .
C96 C 0.8619(7) 0.3423(7) 0.1179(5) 0.073(3) Uani 1 1 d . . .
H88 H 0.8110 0.3120 0.1396 0.088 Uiso 1 1 calc R . .
C97 C 1.0185(9) 1.0272(9) 0.4018(8) 0.121(5) Uani 1 1 d . . .
H92 H 1.0571 1.0359 0.4442 0.145 Uiso 1 1 calc R . .
C98 C 0.8515(8) 0.2920(9) 0.0523(5) 0.098(4) Uani 1 1 d . . .
H93 H 0.7934 0.2293 0.0307 0.118 Uiso 1 1 calc R . .
C99 C 1.0571(11) 1.0963(10) 0.3637(12) 0.149(9) Uani 1 1 d . . .
H89 H 1.1219 1.1531 0.3820 0.179 Uiso 1 1 calc R . .
C100 C 0.9221(9) 0.3306(9) 0.0195(5) 0.086(3) Uani 1 1 d . . .
H94 H 0.9135 0.2964 -0.0251 0.104 Uiso 1 1 calc R . .
C101 C 1.0036(12) 1.0823(12) 0.3026(13) 0.166(10) Uani 1 1 d . . .
H90 H 1.0324 1.1275 0.2776 0.200 Uiso 1 1 calc R . .
C102 C 1.0065(10) 0.4202(9) 0.0515(6) 0.094(4) Uani 1 1 d . . .
H95 H 1.0571 0.4481 0.0291 0.113 Uiso 1 1 calc R . .
C103 C 0.9069(8) 1.0029(8) 0.2756(7) 0.104(4) Uani 1 1 d . . .
H91 H 0.8691 0.9964 0.2335 0.125 Uiso 1 1 calc R . .
C104 C 1.0189(8) 0.4712(7) 0.1176(5) 0.078(3) Uani 1 1 d . . .
H96 H 1.0793 0.5318 0.1395 0.093 Uiso 1 1 calc R . .
Cl1 Cl 0.8898(8) 0.0819(8) 0.0899(5) 0.191(4) Uiso 0.50 1 d PD . .
Cl2 Cl 0.9551(7) -0.0220(9) -0.0008(6) 0.195(4) Uiso 0.50 1 d PD . .
C1 C 0.977(2) 0.047(2) 0.0773(12) 0.162(12) Uiso 0.50 1 d PD . .
H1A H 1.0436 0.1078 0.0883 0.194 Uiso 0.50 1 calc PR . .
H1B H 0.9807 0.0101 0.1094 0.194 Uiso 0.50 1 calc PR . .
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'
Ge Ge 0.1547 1.8001 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C19 Ir1 C20 173.9(3) . . ?
C19 Ir1 Ge1 94.89(19) . . ?
C20 Ir1 Ge1 86.62(19) . . ?
C19 Ir1 Ge3 91.44(19) . . ?
C20 Ir1 Ge3 88.12(19) . . ?
Ge1 Ir1 Ge3 168.20(2) . . ?
C19 Ir1 Ge4 84.4(2) . . ?
C20 Ir1 Ge4 89.7(2) . . ?
Ge1 Ir1 Ge4 94.84(2) . . ?
Ge3 Ir1 Ge4 95.68(2) . . ?
C19 Ir1 Ir3 97.1(2) . . ?
C20 Ir1 Ir3 87.60(19) . . ?
Ge1 Ir1 Ir3 114.154(19) . . ?
Ge3 Ir1 Ir3 55.016(17) . . ?
Ge4 Ir1 Ir3 150.63(2) . . ?
C19 Ir1 Ir2 92.54(19) . . ?
C20 Ir1 Ir2 93.14(19) . . ?
Ge1 Ir1 Ir2 55.021(17) . . ?
Ge3 Ir1 Ir2 114.828(18) . . ?
Ge4 Ir1 Ir2 149.42(2) . . ?
Ir3 Ir1 Ir2 59.944(9) . . ?
C29 Ir2 C30 172.0(3) . . ?
C29 Ir2 Ge2 98.6(2) . . ?
C30 Ir2 Ge2 86.9(2) . . ?
C29 Ir2 Ge1 92.9(2) . . ?
C30 Ir2 Ge1 82.8(2) . . ?
Ge2 Ir2 Ge1 164.09(2) . . ?
C29 Ir2 Ge5 82.5(2) . . ?
C30 Ir2 Ge5 91.7(2) . . ?
Ge2 Ir2 Ge5 91.87(2) . . ?
Ge1 Ir2 Ge5 100.55(2) . . ?
C29 Ir2 Ir3 95.0(2) . . ?
C30 Ir2 Ir3 92.9(2) . . ?
Ge2 Ir2 Ir3 55.500(17) . . ?
Ge1 Ir2 Ir3 112.754(18) . . ?
Ge5 Ir2 Ir3 146.69(2) . . ?
C29 Ir2 Ir1 88.8(2) . . ?
C30 Ir2 Ir1 94.0(2) . . ?
Ge2 Ir2 Ir1 114.844(18) . . ?
Ge1 Ir2 Ir1 54.152(16) . . ?
Ge5 Ir2 Ir1 152.91(2) . . ?
Ir3 Ir2 Ir1 59.392(9) . . ?
C40 Ir3 C39 173.5(3) . . ?
C40 Ir3 Ge3 92.10(19) . . ?
C39 Ir3 Ge3 88.2(2) . . ?
C40 Ir3 Ge6 89.4(2) . . ?
C39 Ir3 Ge6 84.1(2) . . ?
Ge3 Ir3 Ge6 95.39(2) . . ?
C40 Ir3 Ge2 90.75(19) . . ?
C39 Ir3 Ge2 89.95(19) . . ?
Ge3 Ir3 Ge2 170.83(2) . . ?
Ge6 Ir3 Ge2 93.35(2) . . ?
C40 Ir3 Ir1 96.6(2) . . ?
C39 Ir3 Ir1 88.9(2) . . ?
Ge3 Ir3 Ir1 55.840(17) . . ?
Ge6 Ir3 Ir1 150.67(2) . . ?
Ge2 Ir3 Ir1 115.157(18) . . ?
C40 Ir3 Ir2 98.8(2) . . ?
C39 Ir3 Ir2 86.9(2) . . ?
Ge3 Ir3 Ir2 116.367(18) . . ?
Ge6 Ir3 Ir2 146.66(2) . . ?
Ge2 Ir3 Ir2 54.543(17) . . ?
Ir1 Ir3 Ir2 60.663(9) . . ?
C10 Ge1 C9 105.5(3) . . ?
C10 Ge1 Ir1 123.9(2) . . ?
C9 Ge1 Ir1 115.2(2) . . ?
C10 Ge1 Ir2 120.11(19) . . ?
C9 Ge1 Ir2 119.1(2) . . ?
Ir1 Ge1 Ir2 70.827(19) . . ?
C11 Ge2 C12 107.3(3) . . ?
C11 Ge2 Ir2 122.1(2) . . ?
C12 Ge2 Ir2 114.3(2) . . ?
C11 Ge2 Ir3 114.6(2) . . ?
C12 Ge2 Ir3 125.5(2) . . ?
Ir2 Ge2 Ir3 69.957(19) . . ?
C13 Ge3 C14 103.4(3) . . ?
C13 Ge3 Ir3 127.5(2) . . ?
C14 Ge3 Ir3 115.1(2) . . ?
C13 Ge3 Ir1 113.07(19) . . ?
C14 Ge3 Ir1 127.9(2) . . ?
Ir3 Ge3 Ir1 69.145(18) . . ?
C16 Ge4 C15 103.3(3) . . ?
C16 Ge4 C17 102.9(3) . . ?
C15 Ge4 C17 103.5(3) . . ?
C16 Ge4 Ir1 115.5(2) . . ?
C15 Ge4 Ir1 115.9(2) . . ?
C17 Ge4 Ir1 114.1(2) . . ?
C21 Ge5 C22 104.6(3) . . ?
C21 Ge5 C18 107.3(3) . . ?
C22 Ge5 C18 100.2(3) . . ?
C21 Ge5 Ir2 109.7(2) . . ?
C22 Ge5 Ir2 120.13(19) . . ?
C18 Ge5 Ir2 113.8(2) . . ?
C23 Ge6 C24 106.0(4) . . ?
C23 Ge6 C25 100.6(3) . . ?
C24 Ge6 C25 104.6(3) . . ?
C23 Ge6 Ir3 113.8(2) . . ?
C24 Ge6 Ir3 111.4(2) . . ?
C25 Ge6 Ir3 119.1(2) . . ?
C33 C9 C37 116.5(6) . . ?
C33 C9 Ge1 120.6(5) . . ?
C37 C9 Ge1 122.9(5) . . ?
C26 C10 C32 116.1(7) . . ?
C26 C10 Ge1 123.3(5) . . ?
C32 C10 Ge1 120.5(5) . . ?
C59 C11 C55 116.5(7) . . ?
C59 C11 Ge2 123.1(6) . . ?
C55 C11 Ge2 120.4(6) . . ?
C54 C12 C50 115.8(7) . . ?
C54 C12 Ge2 120.3(6) . . ?
C50 C12 Ge2 123.8(6) . . ?
C69 C13 C65 116.2(6) . . ?
C69 C13 Ge3 118.1(5) . . ?
C65 C13 Ge3 125.5(5) . . ?
C64 C14 C60 116.4(7) . . ?
C64 C14 Ge3 119.3(5) . . ?
C60 C14 Ge3 124.2(6) . . ?
C80 C15 C84 116.0(8) . . ?
C80 C15 Ge4 121.1(7) . . ?
C84 C15 Ge4 122.8(6) . . ?
C75 C16 C79 117.7(7) . . ?
C75 C16 Ge4 121.8(6) . . ?
C79 C16 Ge4 120.3(5) . . ?
C70 C17 C74 117.5(8) . . ?
C70 C17 Ge4 122.6(6) . . ?
C74 C17 Ge4 119.9(6) . . ?
C96 C18 C104 114.8(8) . . ?
C96 C18 Ge5 123.3(6) . . ?
C104 C18 Ge5 121.8(6) . . ?
O11 C19 Ir1 179.7(6) . . ?
O12 C20 Ir1 179.1(7) . . ?
C38 C21 C44 117.6(7) . . ?
C38 C21 Ge5 122.9(6) . . ?
C44 C21 Ge5 119.5(6) . . ?
C49 C22 C45 116.3(7) . . ?
C49 C22 Ge5 121.9(6) . . ?
C45 C22 Ge5 121.3(6) . . ?
C95 C23 C103 117.5(10) . . ?
C95 C23 Ge6 122.4(7) . . ?
C103 C23 Ge6 120.0(9) . . ?
C85 C24 C89 115.9(9) . . ?
C85 C24 Ge6 122.6(8) . . ?
C89 C24 Ge6 121.4(7) . . ?
C94 C25 C90 117.3(7) . . ?
C94 C25 Ge6 124.6(6) . . ?
C90 C25 Ge6 117.7(6) . . ?
C27 C26 C10 121.7(7) . . ?
C28 C27 C26 120.3(8) . . ?
C27 C28 C31 119.0(8) . . ?
O21 C29 Ir2 177.8(7) . . ?
O22 C30 Ir2 178.3(7) . . ?
C32 C31 C28 121.0(8) . . ?
C31 C32 C10 121.7(8) . . ?
C34 C33 C9 121.7(7) . . ?
C35 C34 C33 120.5(8) . . ?
C34 C35 C36 119.2(8) . . ?
C37 C36 C35 120.3(8) . . ?
C36 C37 C9 121.8(7) . . ?
C21 C38 C41 121.4(9) . . ?
O31 C39 Ir3 178.4(6) . . ?
O32 C40 Ir3 178.5(6) . . ?
C42 C41 C38 120.2(9) . . ?
C43 C42 C41 120.1(9) . . ?
C42 C43 C44 120.2(9) . . ?
C43 C44 C21 120.6(8) . . ?
C46 C45 C22 121.1(8) . . ?
C47 C46 C45 120.2(9) . . ?
C46 C47 C48 120.2(9) . . ?
C47 C48 C49 119.9(9) . . ?
C48 C49 C22 122.3(8) . . ?
C51 C50 C12 122.5(8) . . ?
C52 C51 C50 119.3(8) . . ?
C53 C52 C51 119.1(8) . . ?
C54 C53 C52 120.7(8) . . ?
C53 C54 C12 122.4(8) . . ?
C56 C55 C11 120.3(9) . . ?
C57 C56 C55 120.8(11) . . ?
C58 C57 C56 119.6(10) . . ?
C57 C58 C59 120.0(10) . . ?
C58 C59 C11 122.6(9) . . ?
C61 C60 C14 122.2(7) . . ?
C60 C61 C62 119.9(8) . . ?
C63 C62 C61 118.9(8) . . ?
C64 C63 C62 121.2(8) . . ?
C63 C64 C14 121.3(7) . . ?
C66 C65 C13 122.3(7) . . ?
C65 C66 C67 119.0(7) . . ?
C68 C67 C66 120.5(7) . . ?
C67 C68 C69 119.4(7) . . ?
C13 C69 C68 122.6(7) . . ?
C71 C70 C17 120.3(10) . . ?
C72 C71 C70 121.7(11) . . ?
C73 C72 C71 119.0(10) . . ?
C72 C73 C74 122.5(11) . . ?
C73 C74 C17 119.0(10) . . ?
C16 C75 C76 120.3(8) . . ?
C77 C76 C75 121.5(9) . . ?
C76 C77 C78 119.5(8) . . ?
C77 C78 C79 120.1(8) . . ?
C78 C79 C16 120.8(8) . . ?
C81 C80 C15 120.8(9) . . ?
C82 C81 C80 121.4(10) . . ?
C81 C82 C83 120.2(10) . . ?
C82 C83 C84 118.8(10) . . ?
C15 C84 C83 122.9(8) . . ?
C86 C85 C24 122.5(12) . . ?
C87 C86 C85 120.0(13) . . ?
C86 C87 C88 121.0(12) . . ?
C87 C88 C89 118.9(12) . . ?
C24 C89 C88 121.6(10) . . ?
C91 C90 C25 121.2(9) . . ?
C90 C91 C92 121.2(9) . . ?
C93 C92 C91 118.9(9) . . ?
C92 C93 C94 120.2(9) . . ?
C25 C94 C93 121.1(8) . . ?
C23 C95 C97 122.3(12) . . ?
C18 C96 C98 122.0(9) . . ?
C95 C97 C99 116.8(14) . . ?
C100 C98 C96 121.6(10) . . ?
C101 C99 C97 121.5(15) . . ?
C98 C100 C102 118.8(10) . . ?
C99 C101 C103 120.9(19) . . ?
C100 C102 C104 120.4(10) . . ?
C101 C103 C23 120.9(15) . . ?
C18 C104 C102 122.2(10) . . ?
Cl2 Cl2 C1 92.1(15) 2_755 . ?
Cl2 Cl2 C1 52.5(10) 2_755 2_755 ?
C1 Cl2 C1 144.5(8) . 2_755 ?
Cl2 C1 Cl1 116.1(15) . . ?
Cl2 C1 Cl2 35.5(8) . 2_755 ?
Cl1 C1 Cl2 139.6(16) . 2_755 ?
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
Ir1 C19 1.908(7) . ?
Ir1 C20 1.922(7) . ?
Ir1 Ge1 2.5182(7) . ?
Ir1 Ge3 2.5653(7) . ?
Ir1 Ge4 2.5754(7) . ?
Ir1 Ir3 2.8971(4) . ?
Ir1 Ir2 2.9344(4) . ?
Ir2 C29 1.905(8) . ?
Ir2 C30 1.905(7) . ?
Ir2 Ge2 2.5261(7) . ?
Ir2 Ge1 2.5455(7) . ?
Ir2 Ge5 2.5959(7) . ?
Ir2 Ir3 2.9135(4) . ?
Ir3 C40 1.880(7) . ?
Ir3 C39 1.929(7) . ?
Ir3 Ge3 2.5400(7) . ?
Ir3 Ge6 2.5534(8) . ?
Ir3 Ge2 2.5559(7) . ?
Ge1 C10 1.944(7) . ?
Ge1 C9 1.970(7) . ?
Ge2 C11 1.957(7) . ?
Ge2 C12 1.981(7) . ?
Ge3 C13 1.953(7) . ?
Ge3 C14 1.972(7) . ?
Ge4 C16 1.981(7) . ?
Ge4 C15 1.984(8) . ?
Ge4 C17 1.986(7) . ?
Ge5 C21 1.956(7) . ?
Ge5 C22 1.981(7) . ?
Ge5 C18 1.998(7) . ?
Ge6 C23 1.958(9) . ?
Ge6 C24 1.968(8) . ?
Ge6 C25 1.973(7) . ?
O11 C19 1.128(7) . ?
O12 C20 1.121(7) . ?
O21 C29 1.137(8) . ?
O22 C30 1.131(8) . ?
O31 C39 1.119(7) . ?
O32 C40 1.140(7) . ?
C9 C33 1.383(9) . ?
C9 C37 1.394(9) . ?
C10 C26 1.393(10) . ?
C10 C32 1.404(9) . ?
C11 C59 1.383(11) . ?
C11 C55 1.388(11) . ?
C12 C54 1.379(10) . ?
C12 C50 1.384(10) . ?
C13 C69 1.388(9) . ?
C13 C65 1.407(9) . ?
C14 C64 1.388(10) . ?
C14 C60 1.394(9) . ?
C15 C80 1.387(10) . ?
C15 C84 1.389(11) . ?
C16 C75 1.379(10) . ?
C16 C79 1.400(10) . ?
C17 C70 1.376(11) . ?
C17 C74 1.389(11) . ?
C18 C96 1.367(11) . ?
C18 C104 1.375(10) . ?
C21 C38 1.367(10) . ?
C21 C44 1.411(10) . ?
C22 C49 1.398(10) . ?
C22 C45 1.403(10) . ?
C23 C95 1.362(13) . ?
C23 C103 1.400(13) . ?
C24 C85 1.381(12) . ?
C24 C89 1.382(12) . ?
C25 C94 1.374(10) . ?
C25 C90 1.392(10) . ?
C26 C27 1.387(10) . ?
C27 C28 1.368(12) . ?
C28 C31 1.375(11) . ?
C31 C32 1.363(10) . ?
C33 C34 1.382(10) . ?
C34 C35 1.362(11) . ?
C35 C36 1.375(11) . ?
C36 C37 1.372(10) . ?
C38 C41 1.389(11) . ?
C41 C42 1.376(13) . ?
C42 C43 1.353(13) . ?
C43 C44 1.396(10) . ?
C45 C46 1.390(11) . ?
C46 C47 1.368(13) . ?
C47 C48 1.370(13) . ?
C48 C49 1.372(11) . ?
C50 C51 1.381(11) . ?
C51 C52 1.371(12) . ?
C52 C53 1.368(12) . ?
C53 C54 1.357(11) . ?
C55 C56 1.386(12) . ?
C56 C57 1.373(15) . ?
C57 C58 1.340(15) . ?
C58 C59 1.374(11) . ?
C60 C61 1.371(10) . ?
C61 C62 1.374(12) . ?
C62 C63 1.372(11) . ?
C63 C64 1.368(10) . ?
C65 C66 1.384(10) . ?
C66 C67 1.392(11) . ?
C67 C68 1.371(11) . ?
C68 C69 1.391(10) . ?
C70 C71 1.370(12) . ?
C71 C72 1.331(15) . ?
C72 C73 1.322(16) . ?
C73 C74 1.380(14) . ?
C75 C76 1.384(11) . ?
C76 C77 1.347(12) . ?
C77 C78 1.376(12) . ?
C78 C79 1.378(10) . ?
C80 C81 1.385(12) . ?
C81 C82 1.350(14) . ?
C82 C83 1.356(13) . ?
C83 C84 1.391(11) . ?
C85 C86 1.357(15) . ?
C86 C87 1.344(19) . ?
C87 C88 1.349(17) . ?
C88 C89 1.394(13) . ?
C90 C91 1.360(11) . ?
C91 C92 1.379(13) . ?
C92 C93 1.353(13) . ?
C93 C94 1.403(11) . ?
C95 C97 1.389(14) . ?
C96 C98 1.379(12) . ?
C97 C99 1.41(2) . ?
C98 C100 1.320(14) . ?
C99 C101 1.32(3) . ?
C100 C102 1.341(14) . ?
C101 C103 1.357(18) . ?
C102 C104 1.383(12) . ?
Cl1 C1 1.704(17) . ?
Cl2 Cl2 1.211(19) 2_755 ?
Cl2 C1 1.655(17) . ?
Cl2 C1 2.09(3) 2_755 ?
C1 Cl2 2.09(3) 2_755 ?
