#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:46:53 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178667 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/78/4077848.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_4077848
loop_
_publ_author_name
'Adams, Richard D.'
'Fang, Fang'
'Zhang, Qiang'
'Hall, Michael B.'
'Trufan, Eszter'
_publ_section_title
;
 α-Cleavage of Phenyl Groups from GePh3Ligands in Iridium Carbonyl
 Cluster Complexes. A Mechanism and Its Role in the Synthesis of Bridging
 Germylene Ligands
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              2621
_journal_paper_doi               10.1021/om2007002
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C81 H64 Ge5 Ir3 O7'
_chemical_formula_weight         2088.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 94.2320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.9277(10)
_cell_length_b                   20.8199(8)
_cell_length_c                   29.1842(11)
_cell_measurement_reflns_used    7864
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.76
_cell_measurement_theta_min      2.40
_cell_volume                     15105.1(10)
_computing_cell_refinement       'SAINT+  V6.45 (Bruker, 2003)'
_computing_data_collection       'SMART V5.632 (Bruker, 2005)'
_computing_data_reduction        'SAINT+  V6.45'
_computing_molecular_graphics    'SHELXTL V6.1 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V6.1'
_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_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  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            93015
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.28
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    7.277
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7976
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.156
_refine_diff_density_min         -1.588
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         13350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0467P)²+115.3354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1109
_reflns_number_gt                10016
_reflns_number_total             13350
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2007002_si_002.cif
_cod_data_source_block           6
_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 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4077848
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.270823(14) 1.000080(15) 0.062501(11) 0.05778(10) Uani 1 1 d . . .
Ir2 Ir 0.301653(13) 0.988358(14) 0.158387(11) 0.05572(10) Uani 1 1 d . . .
Ir3 Ir 0.196453(14) 0.946178(16) 0.126431(11) 0.06009(10) Uani 1 1 d . . .
Ge1 Ge 0.17805(4) 0.95780(5) 0.04219(3) 0.0666(2) Uani 1 1 d . . .
Ge2 Ge 0.36228(4) 1.02833(4) 0.10075(3) 0.0655(2) Uani 1 1 d . . .
Ge3 Ge 0.23174(4) 0.95100(4) 0.20996(3) 0.0643(2) Uani 1 1 d . D .
Ge4 Ge 0.10244(5) 0.90186(6) 0.13387(4) 0.1017(4) Uani 1 1 d . E .
Ge5 Ge 0.28197(4) 1.03351(4) -0.01993(3) 0.0675(2) Uani 1 1 d . F .
O1 O 0.1256(3) 1.0156(4) 0.0291(2) 0.097(2) Uani 1 1 d . . .
H1 H 0.1288 1.0453 0.0475 0.145 Uiso 1 1 calc R . .
O11 O 0.2281(4) 1.1357(3) 0.0705(2) 0.110(3) Uani 1 1 d . . .
O12 O 0.3227(3) 0.8719(3) 0.0428(2) 0.0841(19) Uani 1 1 d . . .
O21 O 0.2653(3) 1.1231(3) 0.1807(2) 0.0850(19) Uani 1 1 d . . .
O22 O 0.3478(3) 0.8547(3) 0.1488(2) 0.089(2) Uani 1 1 d . . .
O31 O 0.1519(3) 1.0810(3) 0.1375(2) 0.089(2) Uani 1 1 d . . .
O32 O 0.2288(4) 0.8061(3) 0.1188(3) 0.106(2) Uani 1 1 d . . .
C11 C 0.2441(4) 1.0845(5) 0.0681(3) 0.076(3) Uani 1 1 d . . .
C12 C 0.3022(4) 0.9194(4) 0.0501(3) 0.065(2) Uani 1 1 d . . .
C21 C 0.2780(3) 1.0730(4) 0.1711(3) 0.060(2) Uani 1 1 d . . .
C22 C 0.3297(4) 0.9043(4) 0.1516(3) 0.064(2) Uani 1 1 d . . .
C31 C 0.1680(4) 1.0305(5) 0.1332(3) 0.071(2) Uani 1 1 d . . .
C32 C 0.2177(4) 0.8590(5) 0.1217(3) 0.077(3) Uani 1 1 d . . .
C33 C 0.3611(4) 1.0012(4) 0.2133(3) 0.072(2) Uani 1 1 d . . .
C34 C 0.3869(4) 1.0583(6) 0.2214(4) 0.101(4) Uani 1 1 d . . .
H34 H 0.3780 1.0929 0.2023 0.121 Uiso 1 1 calc R . .
C35 C 0.4263(6) 1.0667(7) 0.2574(6) 0.148(6) Uani 1 1 d . . .
H35 H 0.4429 1.1064 0.2618 0.178 Uiso 1 1 calc R . .
C36 C 0.4410(7) 1.0159(9) 0.2867(6) 0.168(8) Uani 1 1 d . . .
H36 H 0.4679 1.0206 0.3103 0.202 Uiso 1 1 calc R . .
C37 C 0.4147(7) 0.9594(8) 0.2795(5) 0.149(6) Uani 1 1 d . . .
H37 H 0.4233 0.9251 0.2992 0.179 Uiso 1 1 calc R . .
C38 C 0.3749(5) 0.9509(6) 0.2433(4) 0.104(4) Uani 1 1 d . . .
H38 H 0.3576 0.9114 0.2394 0.125 Uiso 1 1 calc R . .
C39 C 0.1665(4) 0.8905(4) -0.0034(3) 0.069(2) Uani 1 1 d . . .
C40 C 0.1942(4) 0.8347(5) 0.0013(4) 0.096(3) Uani 1 1 d . . .
H40 H 0.2168 0.8276 0.0276 0.115 Uiso 1 1 calc R . .
C41 C 0.1895(5) 0.7869(5) -0.0331(4) 0.103(4) Uani 1 1 d . . .
H41 H 0.2092 0.7491 -0.0293 0.124 Uiso 1 1 calc R . .
C42 C 0.1563(5) 0.7955(6) -0.0719(4) 0.105(4) Uani 1 1 d . . .
H42 H 0.1539 0.7645 -0.0949 0.126 Uiso 1 1 calc R . .
C43 C 0.1268(5) 0.8501(7) -0.0762(4) 0.115(4) Uani 1 1 d . . .
H43 H 0.1033 0.8557 -0.1021 0.138 Uiso 1 1 calc R . .
C44 C 0.1309(4) 0.8985(5) -0.0424(3) 0.088(3) Uani 1 1 d . . .
H44 H 0.1102 0.9355 -0.0460 0.106 Uiso 1 1 calc R . .
C45 C 0.3927(3) 1.1146(3) 0.1075(3) 0.087(3) Uani 1 1 d G . .
C46 C 0.3607(3) 1.1683(3) 0.1132(3) 0.127(5) Uani 1 1 d G . .
H46 H 0.3237 1.1638 0.1139 0.153 Uiso 1 1 calc R . .
C47 C 0.3842(4) 1.2288(3) 0.1179(4) 0.156(7) Uani 1 1 d G . .
H47 H 0.3628 1.2647 0.1218 0.187 Uiso 1 1 calc R . .
C48 C 0.4396(4) 1.2355(3) 0.1169(4) 0.167(7) Uani 1 1 d G . .
H48 H 0.4552 1.2760 0.1201 0.200 Uiso 1 1 calc R . .
C49 C 0.4715(3) 1.1818(4) 0.1112(4) 0.162(7) Uani 1 1 d G . .
H49 H 0.5086 1.1863 0.1105 0.194 Uiso 1 1 calc R . .
C50 C 0.4481(3) 1.1214(3) 0.1064(3) 0.117(4) Uani 1 1 d G . .
H50 H 0.4694 1.0854 0.1026 0.140 Uiso 1 1 calc R . .
C51 C 0.4224(4) 0.9724(4) 0.0876(3) 0.071(2) Uani 1 1 d . . .
C52 C 0.4536(4) 0.9456(5) 0.1226(4) 0.098(3) Uani 1 1 d . . .
H52 H 0.4466 0.9541 0.1529 0.118 Uiso 1 1 calc R . .
C53 C 0.4958(5) 0.9055(7) 0.1131(6) 0.133(5) Uani 1 1 d . . .
H53 H 0.5167 0.8870 0.1373 0.159 Uiso 1 1 calc R . .
C54 C 0.5073(5) 0.8926(7) 0.0697(7) 0.131(6) Uani 1 1 d . . .
H54 H 0.5361 0.8659 0.0643 0.157 Uiso 1 1 calc R . .
C55 C 0.4765(6) 0.9189(7) 0.0333(6) 0.131(5) Uani 1 1 d . . .
H55 H 0.4840 0.9101 0.0032 0.157 Uiso 1 1 calc R . .
C56 C 0.4332(5) 0.9595(5) 0.0427(4) 0.101(3) Uani 1 1 d . . .
H56 H 0.4119 0.9776 0.0186 0.121 Uiso 1 1 calc R . .
C57 C 0.2060(4) 1.0205(4) 0.2479(3) 0.065(2) Uani 1 1 d . . .
C58 C 0.1548(4) 1.0446(5) 0.2432(3) 0.079(3) Uani 1 1 d . . .
H58 H 0.1295 1.0249 0.2229 0.095 Uiso 1 1 calc R . .
C59 C 0.1396(5) 1.0976(6) 0.2679(4) 0.100(4) Uani 1 1 d . . .
H59 H 0.1049 1.1139 0.2635 0.120 Uiso 1 1 calc R . .
C60 C 0.1763(7) 1.1256(6) 0.2990(4) 0.109(4) Uani 1 1 d . . .
H60 H 0.1661 1.1604 0.3163 0.131 Uiso 1 1 calc R . .
C61 C 0.2278(6) 1.1026(6) 0.3046(4) 0.107(4) Uani 1 1 d . . .
H61 H 0.2528 1.1216 0.3255 0.128 Uiso 1 1 calc R . .
C62 C 0.2419(4) 1.0514(5) 0.2790(3) 0.083(3) Uani 1 1 d . . .
H62 H 0.2772 1.0366 0.2825 0.099 Uiso 1 1 calc R . .
C63 C 0.2462(6) 0.8789(5) 0.2514(4) 0.105(2) Uani 1 1 d . . .
C64 C 0.2626(5) 0.8192(5) 0.2386(4) 0.105(2) Uani 1 1 d . D .
H64 H 0.2662 0.8114 0.2076 0.126 Uiso 1 1 calc R . .
C65 C 0.2739(5) 0.7700(5) 0.2694(4) 0.105(2) Uani 1 1 d . . .
H65 H 0.2728 0.7274 0.2599 0.126 Uiso 1 1 calc R A 3
C69 C 0.1039(9) 0.8374(9) 0.1861(6) 0.188(5) Uani 1 1 d . . .
C73 C 0.1160(8) 0.8167(8) 0.2688(6) 0.188(5) Uani 1 1 d . . .
H73 H 0.1111 0.8323 0.2980 0.226 Uiso 1 1 calc R B 5
C74 C 0.1152(8) 0.8571(8) 0.2305(6) 0.188(5) Uani 1 1 d . E .
H74 H 0.1229 0.9003 0.2356 0.226 Uiso 1 1 calc R . .
C75 C 0.0716(6) 0.8540(9) 0.0800(5) 0.152(3) Uani 1 1 d . . .
C76 C 0.0943(6) 0.7983(8) 0.0649(5) 0.152(3) Uani 1 1 d . E .
H76 H 0.1263 0.7839 0.0798 0.182 Uiso 1 1 calc R . .
C77 C 0.0712(6) 0.7626(9) 0.0283(5) 0.152(3) Uani 1 1 d . . .
H77 H 0.0853 0.7231 0.0204 0.182 Uiso 1 1 calc R E .
C78 C 0.0270(6) 0.7878(8) 0.0043(5) 0.152(3) Uani 1 1 d . E .
H78 H 0.0107 0.7627 -0.0191 0.182 Uiso 1 1 calc R . .
C79 C 0.0039(6) 0.8482(8) 0.0118(5) 0.152(3) Uani 1 1 d . . .
H79 H -0.0235 0.8661 -0.0074 0.182 Uiso 1 1 calc R E .
C80 C 0.0277(6) 0.8790(8) 0.0525(5) 0.152(3) Uani 1 1 d . E .
H80 H 0.0131 0.9179 0.0613 0.182 Uiso 1 1 calc R . .
C81 C 0.0494(5) 0.9696(9) 0.1469(4) 0.119(5) Uani 1 1 d . . .
C82 C 0.0197(5) 0.9663(11) 0.1833(4) 0.170(8) Uani 1 1 d . E .
H82 H 0.0251 0.9325 0.2039 0.203 Uiso 1 1 calc R . .
C83 C -0.0179(7) 1.0112(13) 0.1908(5) 0.211(12) Uani 1 1 d . . .
H83 H -0.0390 1.0066 0.2156 0.254 Uiso 1 1 calc R E .
C84 C -0.0253(7) 1.0625(13) 0.1628(6) 0.202(11) Uani 1 1 d . E .
H84 H -0.0496 1.0943 0.1698 0.243 Uiso 1 1 calc R . .
C85 C 0.0030(6) 1.0683(10) 0.1234(6) 0.169(7) Uani 1 1 d . . .
H85 H -0.0029 1.1024 0.1030 0.202 Uiso 1 1 calc R E .
C86 C 0.0413(5) 1.0193(9) 0.1161(6) 0.143(6) Uani 1 1 d . E .
H86 H 0.0610 1.0209 0.0903 0.172 Uiso 1 1 calc R . .
C87 C 0.3190(6) 1.1156(7) -0.0249(5) 0.135(2) Uani 1 1 d . . .
C88 C 0.3616(6) 1.1336(7) -0.0045(5) 0.135(2) Uani 1 1 d . F .
H88 H 0.3785 1.1036 0.0152 0.162 Uiso 1 1 calc R . .
C89 C 0.3878(6) 1.1926(7) -0.0070(5) 0.135(2) Uani 1 1 d . . .
H89 H 0.4203 1.2002 0.0099 0.162 Uiso 1 1 calc R F .
C90 C 0.3671(6) 1.2333(7) -0.0315(5) 0.135(2) Uani 1 1 d . F .
H90 H 0.3867 1.2652 -0.0449 0.162 Uiso 1 1 calc R C 7
C93 C 0.3200(5) 0.9708(7) -0.0546(4) 0.1128(17) Uani 1 1 d . . .
C94 C 0.3678(5) 0.9864(6) -0.0740(4) 0.1128(17) Uani 1 1 d . F .
H94 H 0.3824 1.0272 -0.0693 0.135 Uiso 1 1 calc R . .
C95 C 0.3945(5) 0.9418(6) -0.1004(4) 0.1128(17) Uani 1 1 d . . .
H95 H 0.4264 0.9522 -0.1133 0.135 Uiso 1 1 calc R F .
C96 C 0.3713(5) 0.8818(6) -0.1066(4) 0.1128(17) Uani 1 1 d . F .
H96 H 0.3882 0.8522 -0.1246 0.135 Uiso 1 1 calc R . .
C97 C 0.3258(5) 0.8637(7) -0.0882(4) 0.1128(17) Uani 1 1 d . . .
H97 H 0.3119 0.8225 -0.0925 0.135 Uiso 1 1 calc R F .
C98 C 0.3006(5) 0.9087(6) -0.0624(4) 0.1128(17) Uani 1 1 d . F .
H98 H 0.2689 0.8970 -0.0496 0.135 Uiso 1 1 calc R . .
C99 C 0.2135(4) 1.0486(5) -0.0564(3) 0.075(3) Uani 1 1 d . . .
C100 C 0.1778(6) 1.0946(6) -0.0436(4) 0.122(5) Uani 1 1 d . F .
H100 H 0.1856 1.1176 -0.0166 0.147 Uiso 1 1 calc R . .
C101 C 0.1302(6) 1.1076(7) -0.0701(5) 0.136(6) Uani 1 1 d . . .
H101 H 0.1074 1.1399 -0.0612 0.163 Uiso 1 1 calc R F .
C102 C 0.1173(5) 1.0741(7) -0.1080(5) 0.111(4) Uani 1 1 d . F .
H102 H 0.0849 1.0818 -0.1249 0.134 Uiso 1 1 calc R . .
C103 C 0.1515(5) 1.0289(6) -0.1220(4) 0.102(3) Uani 1 1 d . . .
H103 H 0.1429 1.0059 -0.1488 0.122 Uiso 1 1 calc R F .
C104 C 0.1990(4) 1.0170(5) -0.0963(3) 0.086(3) Uani 1 1 d . F .
H104 H 0.2222 0.9861 -0.1066 0.104 Uiso 1 1 calc R . .
C66A C 0.287(2) 0.786(2) 0.3151(16) 0.105(2) Uani 0.33(3) 1 d P D 3
H66A H 0.3015 0.7540 0.3348 0.126 Uiso 0.33(3) 1 calc PR D 3
C67A C 0.280(3) 0.8467(18) 0.3321(14) 0.105(2) Uani 0.33(3) 1 d P D 3
H67A H 0.2846 0.8561 0.3633 0.126 Uiso 0.33(3) 1 calc PR D 3
C68A C 0.264(3) 0.891(2) 0.3009(14) 0.105(2) Uani 0.33(3) 1 d P D 3
H68A H 0.2652 0.9338 0.3106 0.126 Uiso 0.33(3) 1 calc PR D 3
C70A C 0.1205(17) 0.7739(16) 0.1887(11) 0.188(5) Uani 0.549(15) 1 d P E 5
H70A H 0.1316 0.7573 0.1613 0.226 Uiso 0.549(15) 1 calc PR E 5
C71A C 0.1231(16) 0.7344(16) 0.2220(11) 0.188(5) Uani 0.549(15) 1 d P E 5
H71A H 0.1236 0.6907 0.2156 0.226 Uiso 0.549(15) 1 calc PR E 5
C72A C 0.1249(19) 0.7507(17) 0.2605(11) 0.188(5) Uani 0.549(15) 1 d P E 5
H72A H 0.1317 0.7217 0.2845 0.226 Uiso 0.549(15) 1 calc PR E 5
C91A C 0.3108(11) 1.2289(12) -0.0383(9) 0.135(2) Uani 0.561(10) 1 d P F 7
H91A H 0.2896 1.2653 -0.0430 0.162 Uiso 0.561(10) 1 calc PR F 7
C92A C 0.2886(11) 1.1696(12) -0.0379(9) 0.135(2) Uani 0.561(10) 1 d P F 7
H92A H 0.2522 1.1647 -0.0465 0.162 Uiso 0.561(10) 1 calc PR F 7
C66B C 0.2556(14) 0.7776(10) 0.3134(7) 0.121(9) Uani 0.67(3) 1 d P D 4
H66B H 0.2552 0.7426 0.3332 0.146 Uiso 0.67(3) 1 calc PR D 4
C67B C 0.2385(13) 0.8359(9) 0.3273(6) 0.106(8) Uani 0.67(3) 1 d P D 4
H67B H 0.2324 0.8423 0.3580 0.128 Uiso 0.67(3) 1 calc PR D 4
C68B C 0.2299(11) 0.8866(8) 0.2962(5) 0.085(6) Uani 0.67(3) 1 d P D 4
H68B H 0.2137 0.9245 0.3049 0.102 Uiso 0.67(3) 1 calc PR D 4
C70B C 0.042(2) 0.813(3) 0.1808(13) 0.28(4) Uani 0.451(15) 1 d P E 6
H70B H 0.0166 0.8271 0.1582 0.335 Uiso 0.451(15) 1 calc PR E 6
C71B C 0.032(3) 0.769(2) 0.2131(13) 0.25(4) Uani 0.451(15) 1 d P E 6
H71B H -0.0002 0.7467 0.2108 0.300 Uiso 0.451(15) 1 calc PR E 6
C72B C 0.0655(19) 0.758(2) 0.2459(14) 0.167(18) Uani 0.451(15) 1 d P E 6
H72B H 0.0650 0.7175 0.2596 0.201 Uiso 0.451(15) 1 calc PR E 6
C2S C -0.0305 0.2642 0.2076 0.514 Uiso 1 1 d . . .
H2S H -0.0559 0.2852 0.1880 0.617 Uiso 1 1 calc R . .
C1S C 0.0506 0.2587 0.2332 0.379 Uiso 1 1 d . . .
H1S H 0.0861 0.2724 0.2328 0.454 Uiso 1 1 calc R . .
C3S C 0.0278 0.2377 0.1786 0.570 Uiso 1 1 d . . .
H3S H 0.0386 0.2222 0.1509 0.684 Uiso 1 1 calc R . .
C91B C 0.3571(13) 1.1932(14) -0.0856(12) 0.135(2) Uani 0.439(10) 1 d P F 8
H91B H 0.3667 1.2083 -0.1138 0.162 Uiso 0.439(10) 1 calc PR F 8
C92B C 0.3314(13) 1.1329(15) -0.0769(12) 0.135(2) Uani 0.439(10) 1 d P F 8
H92B H 0.3221 1.1045 -0.1008 0.162 Uiso 0.439(10) 1 calc PR F 8
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'
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'
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
C11 Ir1 C12 172.4(4) .
C11 Ir1 Ge1 91.3(3) .
C12 Ir1 Ge1 91.7(3) .
C11 Ir1 Ge2 93.3(3) .
C12 Ir1 Ge2 85.4(3) .
Ge1 Ir1 Ge2 166.28(3) .
C11 Ir1 Ge5 83.8(3) .
C12 Ir1 Ge5 89.2(2) .
Ge1 Ir1 Ge5 92.05(3) .
Ge2 Ir1 Ge5 101.30(3) .
C11 Ir1 Ir2 93.8(3) .
C12 Ir1 Ir2 91.5(2) .
Ge1 Ir1 Ir2 112.26(2) .
Ge2 Ir1 Ir2 54.54(2) .
Ge5 Ir1 Ir2 155.64(3) .
C11 Ir1 Ir3 93.3(3) .
C12 Ir1 Ir3 94.1(3) .
Ge1 Ir1 Ir3 53.35(2) .
Ge2 Ir1 Ir3 113.40(2) .
Ge5 Ir1 Ir3 145.28(3) .
Ir2 Ir1 Ir3 58.923(11) .
C22 Ir2 C21 174.0(3) .
C22 Ir2 C33 87.3(3) .
C21 Ir2 C33 86.8(3) .
C22 Ir2 Ge2 89.5(3) .
C21 Ir2 Ge2 92.0(2) .
C33 Ir2 Ge2 92.5(3) .
C22 Ir2 Ge3 93.1(3) .
C21 Ir2 Ge3 86.0(2) .
C33 Ir2 Ge3 93.6(3) .
Ge2 Ir2 Ge3 173.45(3) .
C22 Ir2 Ir3 91.1(3) .
C21 Ir2 Ir3 93.3(2) .
C33 Ir2 Ir3 149.3(3) .
Ge2 Ir2 Ir3 118.12(3) .
Ge3 Ir2 Ir3 55.87(2) .
C22 Ir2 Ir1 92.9(2) .
C21 Ir2 Ir1 92.7(2) .
C33 Ir2 Ir1 148.6(3) .
Ge2 Ir2 Ir1 56.06(3) .
Ge3 Ir2 Ir1 117.74(3) .
Ir3 Ir2 Ir1 62.116(12) .
C32 Ir3 C31 174.0(4) .
C32 Ir3 Ge1 93.0(3) .
C31 Ir3 Ge1 88.2(3) .
C32 Ir3 Ge3 91.7(3) .
C31 Ir3 Ge3 88.3(3) .
Ge1 Ir3 Ge3 167.59(3) .
C32 Ir3 Ge4 85.6(3) .
C31 Ir3 Ge4 88.5(3) .
Ge1 Ir3 Ge4 90.91(4) .
Ge3 Ir3 Ge4 100.90(4) .
C32 Ir3 Ir2 93.6(3) .
C31 Ir3 Ir2 91.3(3) .
Ge1 Ir3 Ir2 113.08(3) .
Ge3 Ir3 Ir2 55.11(2) .
Ge4 Ir3 Ir2 156.00(3) .
C32 Ir3 Ir1 97.2(3) .
C31 Ir3 Ir1 88.3(3) .
Ge1 Ir3 Ir1 54.14(2) .
Ge3 Ir3 Ir1 113.85(3) .
Ge4 Ir3 Ir1 144.97(3) .
Ir2 Ir3 Ir1 58.961(11) .
O1 Ge1 C39 105.6(4) .
O1 Ge1 Ir3 110.7(2) .
C39 Ge1 Ir3 128.1(3) .
O1 Ge1 Ir1 117.4(3) .
C39 Ge1 Ir1 120.3(3) .
Ir3 Ge1 Ir1 72.51(3) .
C45 Ge2 C51 105.6(3) .
C45 Ge2 Ir2 119.4(2) .
C51 Ge2 Ir2 116.5(3) .
C45 Ge2 Ir1 126.0(2) .
C51 Ge2 Ir1 116.9(3) .
Ir2 Ge2 Ir1 69.40(3) .
C63 Ge3 C57 105.8(4) .
C63 Ge3 Ir2 120.5(4) .
C57 Ge3 Ir2 112.4(3) .
C63 Ge3 Ir3 127.1(3) .
C57 Ge3 Ir3 118.0(3) .
Ir2 Ge3 Ir3 69.02(2) .
C75 Ge4 C81 106.5(7) .
C75 Ge4 C69 104.5(8) .
C81 Ge4 C69 107.5(7) .
C75 Ge4 Ir3 115.1(4) .
C81 Ge4 Ir3 112.9(4) .
C69 Ge4 Ir3 109.8(6) .
C93 Ge5 C87 107.3(6) .
C93 Ge5 C99 105.2(5) .
C87 Ge5 C99 102.5(5) .
C93 Ge5 Ir1 113.7(4) .
C87 Ge5 Ir1 113.3(5) .
C99 Ge5 Ir1 113.9(3) .
O11 C11 Ir1 178.5(8) .
O12 C12 Ir1 177.7(8) .
O21 C21 Ir2 176.6(8) .
O22 C22 Ir2 177.5(8) .
O31 C31 Ir3 178.8(9) .
O32 C32 Ir3 177.9(10) .
C34 C33 C38 117.1(10) .
C34 C33 Ir2 122.4(8) .
C38 C33 Ir2 120.4(7) .
C33 C34 C35 122.5(12) .
C36 C35 C34 120.4(14) .
C37 C36 C35 117.5(13) .
C36 C37 C38 122.1(14) .
C33 C38 C37 120.3(12) .
C40 C39 C44 118.0(9) .
C40 C39 Ge1 120.2(7) .
C44 C39 Ge1 121.7(7) .
C39 C40 C41 121.3(10) .
C42 C41 C40 120.7(11) .
C43 C42 C41 118.7(11) .
C42 C43 C44 121.6(11) .
C39 C44 C43 119.6(10) .
C46 C45 C50 120.0 .
C46 C45 Ge2 122.0(4) .
C50 C45 Ge2 118.0(4) .
C47 C46 C45 120.0 .
C48 C47 C46 120.0 .
C47 C48 C49 120.0 .
C48 C49 C50 120.0 .
C49 C50 C45 120.0 .
C52 C51 C56 119.5(9) .
C52 C51 Ge2 120.0(8) .
C56 C51 Ge2 120.5(8) .
C51 C52 C53 119.8(12) .
C54 C53 C52 121.8(14) .
C53 C54 C55 120.0(13) .
C54 C55 C56 118.6(13) .
C51 C56 C55 120.3(12) .
C58 C57 C62 116.5(9) .
C58 C57 Ge3 123.8(7) .
C62 C57 Ge3 119.4(7) .
C57 C58 C59 121.9(11) .
C60 C59 C58 119.3(12) .
C59 C60 C61 120.3(11) .
C62 C61 C60 119.1(12) .
C61 C62 C57 122.8(11) .
C64 C63 C68B 118.0(11) .
C64 C63 C68A 110(2) .
C68B C63 C68A 34.5(19) .
C64 C63 Ge3 125.1(8) .
C68B C63 Ge3 115.9(10) .
C68A C63 Ge3 119.6(17) .
C63 C64 C65 123.0(10) .
C64 C65 C66B 116.7(14) .
C64 C65 C66A 118(2) .
C66B C65 C66A 33(2) .
C74 C69 C70A 101(2) .
C74 C69 C70B 108(2) .
C70A C69 C70B 89(3) .
C74 C69 Ge4 120.3(13) .
C70A C69 Ge4 131.3(16) .
C70B C69 Ge4 100(2) .
C74 C73 C72A 116.2(19) .
C74 C73 C72B 98.1(18) .
C72A C73 C72B 53(2) .
C69 C74 C73 124.5(17) .
C76 C75 C80 116.9(14) .
C76 C75 Ge4 122.3(14) .
C80 C75 Ge4 120.6(13) .
C75 C76 C77 122.6(17) .
C78 C77 C76 117.5(17) .
C77 C78 C79 126.0(15) .
C78 C79 C80 112.3(17) .
C75 C80 C79 124.0(16) .
C82 C81 C86 119.4(17) .
C82 C81 Ge4 122.0(15) .
C86 C81 Ge4 118.5(10) .
C81 C82 C83 122(2) .
C84 C83 C82 120.9(18) .
C83 C84 C85 120.8(18) .
C84 C85 C86 116.5(19) .
C81 C86 C85 120.6(15) .
C88 C87 C92A 108.4(17) .
C88 C87 C92B 99.7(17) .
C92A C87 C92B 72.6(17) .
C88 C87 Ge5 128.6(13) .
C92A C87 Ge5 118.4(14) .
C92B C87 Ge5 112.9(15) .
C87 C88 C89 129.2(16) .
C90 C89 C88 117.9(16) .
C89 C90 C91A 114.8(17) .
C89 C90 C91B 102.9(16) .
C91A C90 C91B 76.8(16) .
C94 C93 C98 116.5(11) .
C94 C93 Ge5 121.4(10) .
C98 C93 Ge5 122.1(9) .
C93 C94 C95 121.6(13) .
C96 C95 C94 117.2(12) .
C97 C96 C95 123.9(12) .
C96 C97 C98 117.4(13) .
C97 C98 C93 123.4(12) .
C104 C99 C100 115.6(10) .
C104 C99 Ge5 123.4(7) .
C100 C99 Ge5 120.9(8) .
C99 C100 C101 121.5(12) .
C102 C101 C100 120.4(12) .
C101 C102 C103 119.8(12) .
C102 C103 C104 119.8(12) .
C99 C104 C103 122.8(11) .
C67A C66A C65 122(4) .
C66A C67A C68A 116(4) .
C67A C68A C63 126(4) .
C71A C70A C69 131(3) .
C72A C71A C70A 123(4) .
C71A C72A C73 117(4) .
C92A C91A C90 118(3) .
C91A C92A C87 122(3) .
C65 C66B C67B 120.2(16) .
C66B C67B C68B 121.2(17) .
C67B C68B C63 118.5(16) .
C71B C70B C69 112(4) .
C72B C71B C70B 121(4) .
C71B C72B C73 124(3) .
C3S C2S C1S 134.5 2
C3S C1S C2S 142.8 2
C1S C3S C2S 73.3 .
C92B C91B C90 107(2) .
C91B C92B C87 119(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C11 1.891(10) .
Ir1 C12 1.899(9) .
Ir1 Ge1 2.5044(11) .
Ir1 Ge2 2.5325(11) .
Ir1 Ge5 2.5391(9) .
Ir1 Ir2 2.8572(5) .
Ir1 Ir3 2.9475(5) .
Ir2 C22 1.900(9) .
Ir2 C21 1.905(9) .
Ir2 C33 2.118(9) .
Ir2 Ge2 2.4862(10) .
Ir2 Ge3 2.5091(10) .
Ir2 Ir3 2.8560(5) .
Ir3 C32 1.899(10) .
Ir3 C31 1.909(10) .
Ir3 Ge1 2.4793(9) .
Ir3 Ge3 2.5319(9) .
Ir3 Ge4 2.5428(12) .
Ge1 O1 1.797(6) .
Ge1 C39 1.938(9) .
Ge2 C45 1.954(5) .
Ge2 C51 1.958(9) .
Ge3 C63 1.945(10) .
Ge3 C57 1.959(8) .
Ge4 C75 1.970(14) .
Ge4 C81 1.988(16) .
Ge4 C69 2.030(18) .
Ge5 C93 1.941(11) .
Ge5 C87 1.952(14) .
Ge5 C99 1.970(10) .
O11 C11 1.141(10) .
O12 C12 1.140(9) .
O21 C21 1.131(9) .
O22 C22 1.133(9) .
O31 C31 1.135(10) .
O32 C32 1.140(11) .
C33 C34 1.365(13) .
C33 C38 1.392(13) .
C34 C35 1.394(17) .
C35 C36 1.39(2) .
C36 C37 1.36(2) .
C37 C38 1.407(16) .
C39 C40 1.354(13) .
C39 C44 1.401(12) .
C40 C41 1.412(14) .
C41 C42 1.363(15) .
C42 C43 1.354(16) .
C43 C44 1.408(15) .
C45 C46 1.3900 .
C45 C50 1.3900 .
C46 C47 1.3900 .
C47 C48 1.3900 .
C48 C49 1.3900 .
C49 C50 1.3900 .
C51 C52 1.358(14) .
C51 C56 1.383(14) .
C52 C53 1.388(15) .
C53 C54 1.345(19) .
C54 C55 1.379(19) .
C55 C56 1.413(15) .
C57 C58 1.370(13) .
C57 C62 1.384(13) .
C58 C59 1.385(14) .
C59 C60 1.368(17) .
C60 C61 1.369(17) .
C61 C62 1.361(14) .
C63 C64 1.369(14) .
C63 C68B 1.406(19) .
C63 C68A 1.50(5) .
C64 C65 1.379(13) .
C65 C66B 1.40(3) .
C65 C66A 1.39(5) .
C69 C74 1.37(2) .
C69 C70A 1.39(4) .
C69 C70B 1.62(5) .
C73 C74 1.40(2) .
C73 C72A 1.42(4) .
C73 C72B 1.85(4) .
C75 C76 1.38(2) .
C75 C80 1.41(2) .
C76 C77 1.392(16) .
C77 C78 1.36(2) .
C78 C79 1.41(2) .
C79 C80 1.440(17) .
C81 C82 1.342(16) .
C81 C86 1.38(2) .
C82 C83 1.35(2) .
C83 C84 1.35(3) .
C84 C85 1.40(2) .
C85 C86 1.43(2) .
C87 C88 1.236(18) .
C87 C92A 1.39(3) .
C87 C92B 1.61(3) .
C88 C89 1.396(17) .
C89 C90 1.201(17) .
C90 C91A 1.41(3) .
C90 C91B 1.79(3) .
C93 C94 1.394(16) .
C93 C98 1.394(17) .
C94 C95 1.406(14) .
C95 C96 1.383(16) .
C96 C97 1.345(15) .
C97 C98 1.382(14) .
C99 C104 1.361(13) .
C99 C100 1.379(13) .
C100 C101 1.394(17) .
C101 C102 1.326(17) .
C102 C103 1.353(15) .
C103 C104 1.376(14) .
C66A C67A 1.38(6) .
C67A C68A 1.34(5) .
C70A C71A 1.27(4) .
C71A C72A 1.17(4) .
C91A C92A 1.35(3) .
C66B C67B 1.36(3) .
C67B C68B 1.40(2) .
C70B C71B 1.35(5) .
C71B C72B 1.24(6) .
C2S C3S 1.8196 .
C2S C1S 1.8376 2
C1S C3S 1.7083 .
C1S C2S 1.8375 2
C91B C92B 1.44(4) .
