#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/92/4339289.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_4339289
loop_
_publ_author_name
'Ohashi, Masato'
'Shima, Asuka'
'Rüffer, Tobias'
'Mizomoto, Hitoshi'
'Kaneda, Yutaka'
'Mashima, Kazushi'
_publ_section_title
;
 Linear metal-metal-bonded tetranuclear M-Mo-Mo-M complexes (M = Ir and
 Rh): oxidative metal-metal bond formation in a tetrametallic system and
 1,4-addition reaction of alkyl halides.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6702
_journal_page_last               6714
_journal_paper_doi               10.1021/ic062474q
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety
'(C104.78 H90.34 I1.22 Ir2 Mo2 N8 O4 P4 2+), 2(B C24 H20 1-), 3.25(C H2 Cl2)'
_chemical_formula_sum
'C156.03 H136.84 B2 Cl6.49 I1.22 Ir2 Mo2 N8 O4 P4'
_chemical_formula_weight         3294.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 126.895(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.911(3)
_cell_length_b                   19.6687(18)
_cell_length_c                   27.350(2)
_cell_measurement_reflns_used    138747
_cell_measurement_temperature    122(1)
_cell_measurement_theta_max      30.58
_cell_measurement_theta_min      3.01
_cell_volume                     14589(2)
_computing_cell_refinement       'Rigaku/RAPID Diffractometer Control'
_computing_data_collection       'Rigaku/RAPID Diffractometer Control'
_computing_data_reduction        'teXsan: PROCESS (MSC)'
_computing_molecular_graphics    'Ortep-3 (Louis J. Farrugia, 2005)'
_computing_publication_material  'SHELXL-97 and modified'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(G. M. Sheldrick, 1997)'
_diffrn_ambient_temperature      122(1)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_details
;
RAPID: Eulerian 3-circle
;
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_detector       'imaging plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            218819
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    2.464
_exptl_absorpt_correction_T_max  0.6057
_exptl_absorpt_correction_T_min  0.4856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). ABSCOR - Program for Absorption Correction, Rigaku
        Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            'red '
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6576
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.238
_refine_diff_density_min         -5.262
_refine_diff_density_rms         0.196
_refine_ls_extinction_coef       0.000104(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     836
_refine_ls_number_reflns         22194
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0528
_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)+(0.0854P)²+115.5285P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1601
_reflns_number_gt                16737
_reflns_number_total             22194
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062474q-file003.cif
_cod_data_source_block           complex14b
_cod_original_sg_symbol_Hall     ' -C 2yc '
_cod_original_sg_symbol_H-M      ' C 2/c '
_cod_database_code               4339289
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
Ir2 Ir 0.0000 0.603573(12) 0.7500 0.01676(7) Uani 1 2 d S . .
Ir1 Ir 0.0000 0.992387(12) 0.7500 0.01567(7) Uani 1 2 d S . .
C79 C 0.0000 0.4973(6) 0.7500 0.034(2) Uiso 0.78 2 d SP A 1
H79A H -0.0158 0.4807 0.7681 0.050 Uiso 0.39 1 calc PR A 1
H79B H 0.0340 0.4807 0.7740 0.050 Uiso 0.39 1 calc PR A 1
H79C H -0.0182 0.4807 0.7079 0.050 Uiso 0.39 1 calc PR A 1
I6 I 0.0000 0.46045(14) 0.7500 0.0319(5) Uiso 0.22 2 d SP A 2
I5 I 0.0000 1.13584(3) 0.7500 0.04912(16) Uani 1 2 d S . .
Mo2 Mo 0.0000 0.74322(3) 0.7500 0.01344(10) Uani 1 2 d S . .
Mo1 Mo 0.0000 0.85102(3) 0.7500 0.01302(10) Uani 1 2 d S . .
Cl1 Cl 0.18888(12) 0.70786(17) 0.5687(2) 0.1113(13) Uani 1 1 d . . .
Cl2 Cl 0.12521(8) 0.80981(11) 0.56021(13) 0.0692(6) Uani 1 1 d . . .
Cl3 Cl 0.1027(3) 0.7570(5) 0.4006(4) 0.160(4) Uiso 0.624(10) 1 d PD . .
Cl4 Cl 0.0949(3) 0.6824(5) 0.3035(4) 0.157(4) Uiso 0.624(10) 1 d PD . .
P2 P 0.07236(4) 0.61115(6) 0.84992(5) 0.0183(2) Uani 1 1 d . A .
P1 P -0.08598(4) 0.98236(6) 0.68917(5) 0.0178(2) Uani 1 1 d . . .
O2 O 0.02984(12) 0.85518(16) 0.84232(14) 0.0168(6) Uani 1 1 d . A .
O1 O -0.06283(12) 0.73725(16) 0.74569(14) 0.0173(6) Uani 1 1 d . . .
N4 N 0.05057(15) 0.5999(2) 0.68544(18) 0.0217(8) Uani 1 1 d . . .
N3 N -0.00658(15) 0.9994(2) 0.85904(18) 0.0212(8) Uani 1 1 d . A .
N2 N 0.04496(14) 0.74083(19) 0.84954(17) 0.0169(7) Uani 1 1 d . . .
N1 N -0.07354(14) 0.85167(19) 0.72797(16) 0.0164(7) Uani 1 1 d . A .
C53 C 0.12691(18) 0.6757(2) 0.1286(2) 0.0215(9) Uani 1 1 d . . .
C58 C 0.1033(2) 0.7129(3) 0.1483(3) 0.0298(11) Uani 1 1 d . . .
H58 H 0.1228 0.7406 0.1837 0.036 Uiso 1 1 calc R . .
C57 C 0.0526(2) 0.7106(3) 0.1177(4) 0.0433(16) Uani 1 1 d . . .
H57 H 0.0382 0.7356 0.1331 0.052 Uiso 1 1 calc R . .
C55 C 0.0443(2) 0.6359(3) 0.0438(3) 0.0384(14) Uani 1 1 d . . .
H55 H 0.0244 0.6095 0.0076 0.046 Uiso 1 1 calc R . .
C54 C 0.0953(2) 0.6376(3) 0.0752(2) 0.0274(10) Uani 1 1 d . . .
H54 H 0.1093 0.6118 0.0597 0.033 Uiso 1 1 calc R . .
C64 C 0.2574(2) 0.7693(3) 0.2358(2) 0.0274(10) Uani 1 1 d . . .
H64 H 0.2790 0.7319 0.2572 0.033 Uiso 1 1 calc R . .
C63 C 0.2763(2) 0.8347(3) 0.2543(3) 0.0322(12) Uani 1 1 d . . .
H63 H 0.3100 0.8412 0.2874 0.039 Uiso 1 1 calc R . .
C62 C 0.2459(2) 0.8903(3) 0.2244(3) 0.0294(11) Uani 1 1 d . . .
H62 H 0.2583 0.9352 0.2374 0.035 Uiso 1 1 calc R . .
C61 C 0.1969(2) 0.8794(3) 0.1750(3) 0.0302(11) Uani 1 1 d . . .
H61 H 0.1757 0.9172 0.1539 0.036 Uiso 1 1 calc R . .
C60 C 0.1788(2) 0.8137(3) 0.1564(2) 0.0273(10) Uani 1 1 d . . .
H60 H 0.1456 0.8076 0.1216 0.033 Uiso 1 1 calc R . .
C71 C 0.2132(2) 0.6345(3) 0.2326(3) 0.0449(18) Uani 1 1 d . . .
C76 C 0.1942(3) 0.6349(4) 0.2661(3) 0.056(2) Uani 1 1 d . . .
H76 H 0.1643 0.6586 0.2497 0.068 Uiso 1 1 calc R . .
C65 C 0.2024(2) 0.6448(3) 0.1252(3) 0.0418(16) Uani 1 1 d . . .
C70 C 0.2112(2) 0.6848(3) 0.0903(3) 0.0373(13) Uani 1 1 d . . .
H70 H 0.2103 0.7328 0.0930 0.045 Uiso 1 1 calc R . .
C69 C 0.2213(2) 0.6572(5) 0.0515(3) 0.0524(19) Uani 1 1 d . . .
H69 H 0.2279 0.6862 0.0295 0.063 Uiso 1 1 calc R . .
C68 C 0.2216(3) 0.5879(5) 0.0459(5) 0.073(3) Uani 1 1 d . . .
H68 H 0.2273 0.5686 0.0188 0.087 Uiso 1 1 calc R . .
C67 C 0.2137(4) 0.5472(5) 0.0789(6) 0.093(4) Uani 1 1 d . . .
H67 H 0.2144 0.4992 0.0755 0.111 Uiso 1 1 calc R . .
C45 C 0.07318(17) 0.5903(3) 0.6571(2) 0.0210(9) Uani 1 1 d . A .
C50 C 0.0943(2) 0.5259(3) 0.6633(2) 0.0256(10) Uani 1 1 d . . .
C49 C 0.1195(2) 0.5193(3) 0.6384(3) 0.0294(11) Uani 1 1 d . A .
H49 H 0.1354 0.4774 0.6429 0.035 Uiso 1 1 calc R . .
C48 C 0.1224(2) 0.5715(3) 0.6074(2) 0.0288(11) Uani 1 1 d . . .
H48 H 0.1406 0.5657 0.5917 0.035 Uiso 1 1 calc R A .
C47 C 0.09869(19) 0.6330(3) 0.5989(2) 0.0253(10) Uani 1 1 d . A .
H47 H 0.0994 0.6677 0.5753 0.030 Uiso 1 1 calc R . .
C46 C 0.07409(18) 0.6445(2) 0.6243(2) 0.0207(9) Uani 1 1 d . . .
C52 C 0.0879(3) 0.4670(3) 0.6929(3) 0.0368(13) Uani 1 1 d . A .
H52A H 0.1051 0.4272 0.6927 0.055 Uiso 1 1 calc R . .
H52B H 0.0527 0.4567 0.6702 0.055 Uiso 1 1 calc R . .
H52C H 0.1017 0.4788 0.7352 0.055 Uiso 1 1 calc R . .
C51 C 0.0481(2) 0.7100(3) 0.6156(2) 0.0276(10) Uani 1 1 d . A .
H51A H 0.0330 0.7077 0.6368 0.041 Uiso 1 1 calc R . .
H51B H 0.0225 0.7176 0.5718 0.041 Uiso 1 1 calc R . .
H51C H 0.0719 0.7475 0.6323 0.041 Uiso 1 1 calc R . .
C44 C 0.03366(18) 0.6027(2) 0.7117(2) 0.0209(9) Uani 1 1 d . A .
C29 C 0.08360(19) 0.5396(3) 0.8990(2) 0.0240(9) Uani 1 1 d . . .
C34 C 0.1151(2) 0.4876(3) 0.9088(3) 0.0355(13) Uani 1 1 d . A .
H34 H 0.1346 0.4924 0.8947 0.043 Uiso 1 1 calc R . .
C33 C 0.1185(3) 0.4281(3) 0.9390(3) 0.0442(16) Uani 1 1 d . . .
H33 H 0.1404 0.3929 0.9456 0.053 Uiso 1 1 calc R A .
C32 C 0.0902(3) 0.4208(3) 0.9593(3) 0.0403(14) Uani 1 1 d . A .
H32 H 0.0920 0.3800 0.9790 0.048 Uiso 1 1 calc R . .
C31 C 0.0592(2) 0.4723(3) 0.9511(3) 0.0350(12) Uani 1 1 d . . .
H31 H 0.0403 0.4673 0.9660 0.042 Uiso 1 1 calc R A .
C30 C 0.0558(2) 0.5312(3) 0.9211(2) 0.0277(10) Uani 1 1 d . A .
H30 H 0.0344 0.5666 0.9155 0.033 Uiso 1 1 calc R . .
C36 C -0.02314(18) 1.0163(3) 0.8937(2) 0.0223(9) Uani 1 1 d . . .
C37 C -0.04988(19) 0.9675(3) 0.9000(2) 0.0260(10) Uani 1 1 d . . .
C38 C -0.0697(2) 0.9879(3) 0.9301(2) 0.0312(11) Uani 1 1 d . . .
H38 H -0.0878 0.9562 0.9356 0.037 Uiso 1 1 calc R . .
C39 C -0.0632(2) 1.0534(3) 0.9519(3) 0.0353(13) Uani 1 1 d . . .
H39 H -0.0781 1.0667 0.9709 0.042 Uiso 1 1 calc R . .
C40 C -0.0353(2) 1.1000(3) 0.9464(3) 0.0320(12) Uani 1 1 d . . .
H40 H -0.0304 1.1443 0.9630 0.038 Uiso 1 1 calc R . .
C41 C -0.01440(19) 1.0829(3) 0.9171(2) 0.0257(10) Uani 1 1 d . . .
C42 C -0.0563(2) 0.8962(3) 0.8762(3) 0.0305(11) Uani 1 1 d . . .
H42A H -0.0398 0.8920 0.8567 0.046 Uiso 1 1 calc R . .
H42B H -0.0915 0.8863 0.8462 0.046 Uiso 1 1 calc R . .
H42C H -0.0417 0.8639 0.9102 0.046 Uiso 1 1 calc R . .
C43 C 0.0156(2) 1.1319(3) 0.9112(3) 0.0331(12) Uani 1 1 d . . .
H43A H 0.0272 1.1102 0.8896 0.050 Uiso 1 1 calc R . .
H43B H 0.0441 1.1461 0.9520 0.050 Uiso 1 1 calc R . .
H43C H -0.0044 1.1717 0.8881 0.050 Uiso 1 1 calc R . .
C35 C -0.00158(17) 0.9940(2) 0.8205(2) 0.0200(9) Uani 1 1 d . . .
C11 C -0.12218(19) 1.0493(3) 0.6907(2) 0.0242(9) Uani 1 1 d . A .
C12 C -0.1070(2) 1.0795(3) 0.7449(3) 0.0417(16) Uani 1 1 d . . .
H12 H -0.0749 1.0700 0.7809 0.050 Uiso 1 1 calc R A .
C13 C -0.1372(3) 1.1236(3) 0.7483(3) 0.0434(15) Uani 1 1 d . A .
H13 H -0.1264 1.1419 0.7866 0.052 Uiso 1 1 calc R . .
C14 C -0.1820(3) 1.1406(5) 0.6971(4) 0.064(2) Uani 1 1 d . . .
H14 H -0.2013 1.1744 0.6985 0.077 Uiso 1 1 calc R A .
C1 C -0.10409(17) 0.9071(2) 0.7103(2) 0.0196(8) Uani 1 1 d . A .
C17 C -0.11681(17) 0.9685(2) 0.6078(2) 0.0201(9) Uani 1 1 d . A .
C18 C -0.1444(2) 0.9105(3) 0.5777(2) 0.0282(10) Uani 1 1 d . . .
H18 H -0.1475 0.8760 0.5996 0.034 Uiso 1 1 calc R A .
C19 C -0.1677(2) 0.9035(3) 0.5151(2) 0.0361(13) Uani 1 1 d . A .
H19 H -0.1864 0.8637 0.4945 0.043 Uiso 1 1 calc R . .
C20 C -0.1638(2) 0.9539(3) 0.4828(2) 0.0362(13) Uani 1 1 d . . .
H20 H -0.1797 0.9487 0.4403 0.043 Uiso 1 1 calc R A .
C21 C -0.1369(2) 1.0116(3) 0.5127(2) 0.0339(12) Uani 1 1 d . A .
H21 H -0.1343 1.0463 0.4906 0.041 Uiso 1 1 calc R . .
C22 C -0.11331(19) 1.0193(3) 0.5751(2) 0.0267(10) Uani 1 1 d . . .
H22 H -0.0948 1.0592 0.5954 0.032 Uiso 1 1 calc R A .
C23 C 0.12905(18) 0.6222(3) 0.8577(2) 0.0234(9) Uani 1 1 d . . .
C24 C 0.1405(2) 0.5778(3) 0.8284(2) 0.0287(11) Uani 1 1 d . A .
H24 H 0.1187 0.5413 0.8051 0.034 Uiso 1 1 calc R . .
C25 C 0.1831(2) 0.5857(3) 0.8326(3) 0.0351(13) Uani 1 1 d . . .
H25 H 0.1904 0.5546 0.8125 0.042 Uiso 1 1 calc R A .
C26 C 0.2147(2) 0.6387(4) 0.8660(3) 0.0370(13) Uani 1 1 d . A .
H26 H 0.2439 0.6444 0.8690 0.044 Uiso 1 1 calc R . .
C27 C 0.2035(2) 0.6841(4) 0.8954(3) 0.0364(13) Uani 1 1 d . . .
H27 H 0.2253 0.7208 0.9184 0.044 Uiso 1 1 calc R A .
C28 C 0.16105(18) 0.6762(3) 0.8914(2) 0.0261(10) Uani 1 1 d . A .
H28 H 0.1537 0.7074 0.9115 0.031 Uiso 1 1 calc R . .
C75 C 0.2171(4) 0.6023(4) 0.3222(4) 0.085(4) Uani 1 1 d . . .
H75 H 0.2027 0.6039 0.3430 0.102 Uiso 1 1 calc R . .
C74 C 0.2599(5) 0.5683(5) 0.3471(5) 0.117(7) Uani 1 1 d . . .
H74 H 0.2749 0.5451 0.3848 0.141 Uiso 1 1 calc R . .
C73 C 0.2811(4) 0.5673(4) 0.3192(7) 0.112(6) Uani 1 1 d . . .
H73 H 0.3120 0.5452 0.3378 0.134 Uiso 1 1 calc R . .
C77 C 0.1828(3) 0.7701(4) 0.6051(4) 0.078(3) Uani 1 1 d . . .
H77A H 0.2088 0.8045 0.6185 0.093 Uiso 1 1 calc R . .
H77B H 0.1880 0.7511 0.6421 0.093 Uiso 1 1 calc R . .
C15 C -0.1993(4) 1.1086(6) 0.6433(4) 0.085(4) Uani 1 1 d . A .
H15 H -0.2319 1.1175 0.6081 0.102 Uiso 1 1 calc R . .
C66 C 0.2044(3) 0.5747(4) 0.1181(5) 0.074(3) Uani 1 1 d . . .
H66 H 0.1992 0.5447 0.1410 0.088 Uiso 1 1 calc R . .
C6 C 0.06945(16) 0.6855(2) 0.8872(2) 0.0172(8) Uani 1 1 d . A .
C7 C 0.09342(17) 0.6881(2) 0.9495(2) 0.0202(9) Uani 1 1 d . . .
H7 H 0.1101 0.6493 0.9742 0.024 Uiso 1 1 calc R A .
C8 C 0.09277(18) 0.7492(3) 0.9757(2) 0.0230(9) Uani 1 1 d . A .
H8 H 0.1075 0.7514 1.0181 0.028 Uiso 1 1 calc R . .
C9 C 0.07084(18) 0.8050(2) 0.9396(2) 0.0209(9) Uani 1 1 d . . .
H9 H 0.0707 0.8467 0.9570 0.025 Uiso 1 1 calc R A .
C10 C 0.04812(16) 0.8010(2) 0.87585(19) 0.0166(8) Uani 1 1 d . A .
C5 C -0.08904(17) 0.7909(2) 0.7341(2) 0.0177(8) Uani 1 1 d . A .
C4 C -0.13414(18) 0.7855(3) 0.7272(2) 0.0233(9) Uani 1 1 d . . .
H4 H -0.1441 0.7431 0.7331 0.028 Uiso 1 1 calc R A .
C3 C -0.16268(18) 0.8415(3) 0.7120(2) 0.0287(11) Uani 1 1 d . A .
H3 H -0.1925 0.8387 0.7078 0.034 Uiso 1 1 calc R . .
C2 C -0.14789(18) 0.9034(3) 0.7025(2) 0.0262(10) Uani 1 1 d . . .
H2 H -0.1681 0.9426 0.6907 0.031 Uiso 1 1 calc R A .
C59 C 0.20811(19) 0.7558(3) 0.1872(2) 0.0249(10) Uani 1 1 d . . .
C72 C 0.2577(3) 0.5991(3) 0.2617(5) 0.080(4) Uani 1 1 d . . .
H72 H 0.2729 0.5962 0.2418 0.096 Uiso 1 1 calc R . .
C56 C 0.0228(2) 0.6722(3) 0.0651(3) 0.0447(16) Uani 1 1 d . . .
H56 H -0.0118 0.6710 0.0440 0.054 Uiso 1 1 calc R . .
C16 C -0.1702(3) 1.0635(4) 0.6391(3) 0.060(2) Uani 1 1 d . . .
H16 H -0.1827 1.0421 0.6012 0.072 Uiso 1 1 calc R A .
C78 C 0.1186(15) 0.7495(17) 0.3511(16) 0.228(18) Uiso 0.624(10) 1 d PD . .
H78A H 0.1080 0.7914 0.3261 0.273 Uiso 0.624(10) 1 calc PR . .
H78B H 0.1550 0.7471 0.3759 0.273 Uiso 0.624(10) 1 calc PR . .
B1 B 0.1872(2) 0.6771(3) 0.1676(3) 0.0291(12) 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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
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
C44 Ir2 C44 178.9(3) 2_556 .
C44 Ir2 C79 89.47(13) 2_556 .
C44 Ir2 C79 89.47(13) . .
C44 Ir2 P2 94.96(14) 2_556 2_556
C44 Ir2 P2 85.11(14) . 2_556
C79 Ir2 P2 93.65(3) . 2_556
C44 Ir2 P2 85.12(14) 2_556 .
C44 Ir2 P2 94.95(14) . .
C79 Ir2 P2 93.66(3) . .
P2 Ir2 P2 172.69(6) 2_556 .
C44 Ir2 Mo2 90.53(13) 2_556 .
C44 Ir2 Mo2 90.53(13) . .
C79 Ir2 Mo2 180.000(2) . .
P2 Ir2 Mo2 86.35(3) 2_556 .
P2 Ir2 Mo2 86.34(3) . .
C44 Ir2 I6 89.47(13) 2_556 .
C44 Ir2 I6 89.47(13) . .
C79 Ir2 I6 0.000(2) . .
P2 Ir2 I6 93.65(3) 2_556 .
P2 Ir2 I6 93.66(3) . .
Mo2 Ir2 I6 180.000(1) . .
C35 Ir1 C35 178.2(3) . 2_556
C35 Ir1 P1 86.71(14) . .
C35 Ir1 P1 93.45(14) 2_556 .
C35 Ir1 P1 93.45(14) . 2_556
C35 Ir1 P1 86.70(14) 2_556 2_556
P1 Ir1 P1 170.34(6) . 2_556
C35 Ir1 Mo1 90.91(13) . .
C35 Ir1 Mo1 90.91(13) 2_556 .
P1 Ir1 Mo1 85.17(3) . .
P1 Ir1 Mo1 85.17(3) 2_556 .
C35 Ir1 I5 89.09(13) . .
C35 Ir1 I5 89.09(13) 2_556 .
P1 Ir1 I5 94.83(3) . .
P1 Ir1 I5 94.83(3) 2_556 .
Mo1 Ir1 I5 180.0 . .
Ir2 C79 H79A 109.5 . .
Ir2 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
Ir2 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
O1 Mo2 O1 173.48(18) . 2_556
O1 Mo2 Mo1 93.26(9) . .
O1 Mo2 Mo1 93.26(9) 2_556 .
O1 Mo2 N2 89.66(13) . .
O1 Mo2 N2 90.20(13) 2_556 .
Mo1 Mo2 N2 91.24(10) . .
O1 Mo2 N2 90.20(13) . 2_556
O1 Mo2 N2 89.66(13) 2_556 2_556
Mo1 Mo2 N2 91.24(10) . 2_556
N2 Mo2 N2 177.5(2) . 2_556
O1 Mo2 Ir2 86.74(9) . .
O1 Mo2 Ir2 86.74(9) 2_556 .
Mo1 Mo2 Ir2 180.0 . .
N2 Mo2 Ir2 88.76(10) . .
N2 Mo2 Ir2 88.76(10) 2_556 .
O2 Mo1 O2 175.50(17) . 2_556
O2 Mo1 Mo2 92.25(9) . .
O2 Mo1 Mo2 92.25(9) 2_556 .
O2 Mo1 N1 88.71(13) . .
O2 Mo1 N1 91.27(13) 2_556 .
Mo2 Mo1 N1 90.33(10) . .
O2 Mo1 N1 91.27(13) . 2_556
O2 Mo1 N1 88.70(13) 2_556 2_556
Mo2 Mo1 N1 90.33(10) . 2_556
N1 Mo1 N1 179.3(2) . 2_556
O2 Mo1 Ir1 87.75(9) . .
O2 Mo1 Ir1 87.75(9) 2_556 .
Mo2 Mo1 Ir1 180.0 . .
N1 Mo1 Ir1 89.67(10) . .
N1 Mo1 Ir1 89.67(10) 2_556 .
C23 P2 C6 104.4(2) . .
C23 P2 C29 105.5(2) . .
C6 P2 C29 105.4(2) . .
C23 P2 Ir2 116.10(16) . .
C6 P2 Ir2 109.57(15) . .
C29 P2 Ir2 114.91(17) . .
C11 P1 C17 103.7(2) . .
C11 P1 C1 102.7(2) . .
C17 P1 C1 102.2(2) . .
C11 P1 Ir1 119.52(18) . .
C17 P1 Ir1 115.87(16) . .
C1 P1 Ir1 110.83(15) . .
C10 O2 Mo1 120.2(3) . .
C5 O1 Mo2 120.2(3) . .
C44 N4 C45 174.0(5) . .
C35 N3 C36 165.0(5) . .
C10 N2 C6 118.1(4) . .
C10 N2 Mo2 114.7(3) . .
C6 N2 Mo2 127.2(3) . .
C5 N1 C1 118.4(4) . .
C5 N1 Mo1 115.1(3) . .
C1 N1 Mo1 126.5(3) . .
C54 C53 C58 115.0(5) . .
C54 C53 B1 124.0(5) . .
C58 C53 B1 121.0(5) . .
C57 C58 C53 122.4(6) . .
C57 C58 H58 118.8 . .
C53 C58 H58 118.8 . .
C56 C57 C58 120.5(6) . .
C56 C57 H57 119.7 . .
C58 C57 H57 119.7 . .
C56 C55 C54 120.1(6) . .
C56 C55 H55 119.9 . .
C54 C55 H55 119.9 . .
C55 C54 C53 123.0(6) . .
C55 C54 H54 118.5 . .
C53 C54 H54 118.5 . .
C63 C64 C59 123.2(5) . .
C63 C64 H64 118.4 . .
C59 C64 H64 118.4 . .
C62 C63 C64 120.0(5) . .
C62 C63 H63 120.0 . .
C64 C63 H63 120.0 . .
C63 C62 C61 118.9(5) . .
C63 C62 H62 120.6 . .
C61 C62 H62 120.6 . .
C60 C61 C62 120.4(5) . .
C60 C61 H61 119.8 . .
C62 C61 H61 119.8 . .
C61 C60 C59 122.3(5) . .
C61 C60 H60 118.8 . .
C59 C60 H60 118.8 . .
C72 C71 C76 113.1(8) . .
C72 C71 B1 123.9(8) . .
C76 C71 B1 122.8(6) . .
C75 C76 C71 123.2(9) . .
C75 C76 H76 118.4 . .
C71 C76 H76 118.4 . .
C66 C65 C70 114.2(7) . .
C66 C65 B1 122.5(7) . .
C70 C65 B1 123.2(5) . .
C65 C70 C69 123.2(7) . .
C65 C70 H70 118.4 . .
C69 C70 H70 118.4 . .
C68 C69 C70 119.2(8) . .
C68 C69 H69 120.4 . .
C70 C69 H69 120.4 . .
C67 C68 C69 119.8(8) . .
C67 C68 H68 120.1 . .
C69 C68 H68 120.1 . .
C68 C67 C66 120.8(8) . .
C68 C67 H67 119.6 . .
C66 C67 H67 119.6 . .
N4 C45 C46 118.9(4) . .
N4 C45 C50 117.6(4) . .
C46 C45 C50 123.6(4) . .
C49 C50 C45 116.3(5) . .
C49 C50 C52 121.7(5) . .
C45 C50 C52 122.0(5) . .
C48 C49 C50 121.8(5) . .
C48 C49 H49 119.1 . .
C50 C49 H49 119.1 . .
C49 C48 C47 120.5(5) . .
C49 C48 H48 119.8 . .
C47 C48 H48 119.8 . .
C46 C47 C48 121.2(5) . .
C46 C47 H47 119.4 . .
C48 C47 H47 119.4 . .
C47 C46 C45 116.5(4) . .
C47 C46 C51 122.2(5) . .
C45 C46 C51 121.3(4) . .
C50 C52 H52A 109.5 . .
C50 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C50 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C46 C51 H51A 109.5 . .
C46 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C46 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
N4 C44 Ir2 175.1(4) . .
C34 C29 C30 118.0(5) . .
C34 C29 P2 120.6(4) . .
C30 C29 P2 120.8(4) . .
C29 C34 C33 120.9(6) . .
C29 C34 H34 119.6 . .
C33 C34 H34 119.6 . .
C32 C33 C34 119.8(6) . .
C32 C33 H33 120.1 . .
C34 C33 H33 120.1 . .
C33 C32 C31 120.6(5) . .
C33 C32 H32 119.7 . .
C31 C32 H32 119.7 . .
C32 C31 C30 119.6(6) . .
C32 C31 H31 120.2 . .
C30 C31 H31 120.2 . .
C31 C30 C29 121.1(5) . .
C31 C30 H30 119.4 . .
C29 C30 H30 119.4 . .
C37 C36 N3 118.2(4) . .
C37 C36 C41 123.9(4) . .
N3 C36 C41 117.8(5) . .
C38 C37 C36 116.8(5) . .
C38 C37 C42 121.8(5) . .
C36 C37 C42 121.4(4) . .
C39 C38 C37 121.1(6) . .
C39 C38 H38 119.5 . .
C37 C38 H38 119.5 . .
C38 C39 C40 120.5(5) . .
C38 C39 H39 119.7 . .
C40 C39 H39 119.7 . .
C39 C40 C41 121.3(5) . .
C39 C40 H40 119.3 . .
C41 C40 H40 119.3 . .
C40 C41 C36 116.3(5) . .
C40 C41 C43 121.9(5) . .
C36 C41 C43 121.8(5) . .
C37 C42 H42A 109.5 . .
C37 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C37 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
N3 C35 Ir1 173.0(4) . .
C12 C11 C16 117.1(5) . .
C12 C11 P1 121.1(4) . .
C16 C11 P1 120.9(4) . .
C11 C12 C13 121.8(6) . .
C11 C12 H12 119.1 . .
C13 C12 H12 119.1 . .
C14 C13 C12 120.1(6) . .
C14 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
C13 C14 C15 119.4(7) . .
C13 C14 H14 120.3 . .
C15 C14 H14 120.3 . .
C2 C1 N1 122.0(4) . .
C2 C1 P1 122.2(4) . .
N1 C1 P1 115.3(3) . .
C18 C17 C22 119.7(4) . .
C18 C17 P1 122.2(4) . .
C22 C17 P1 118.0(4) . .
C17 C18 C19 119.4(5) . .
C17 C18 H18 120.3 . .
C19 C18 H18 120.3 . .
C20 C19 C18 120.7(6) . .
C20 C19 H19 119.7 . .
C18 C19 H19 119.7 . .
C21 C20 C19 119.7(5) . .
C21 C20 H20 120.2 . .
C19 C20 H20 120.2 . .
C20 C21 C22 120.3(5) . .
C20 C21 H21 119.8 . .
C22 C21 H21 119.8 . .
C21 C22 C17 120.2(5) . .
C21 C22 H22 119.9 . .
C17 C22 H22 119.9 . .
C24 C23 C28 118.9(5) . .
C24 C23 P2 120.0(4) . .
C28 C23 P2 121.1(4) . .
C25 C24 C23 121.3(6) . .
C25 C24 H24 119.3 . .
C23 C24 H24 119.3 . .
C26 C25 C24 119.8(5) . .
C26 C25 H25 120.1 . .
C24 C25 H25 120.1 . .
C25 C26 C27 119.7(6) . .
C25 C26 H26 120.2 . .
C27 C26 H26 120.2 . .
C28 C27 C26 120.6(6) . .
C28 C27 H27 119.7 . .
C26 C27 H27 119.7 . .
C27 C28 C23 119.7(5) . .
C27 C28 H28 120.1 . .
C23 C28 H28 120.1 . .
C74 C75 C76 120.1(13) . .
C74 C75 H75 119.9 . .
C76 C75 H75 119.9 . .
C73 C74 C75 120.4(11) . .
C73 C74 H74 119.8 . .
C75 C74 H74 119.8 . .
C74 C73 C72 119.7(10) . .
C74 C73 H73 120.1 . .
C72 C73 H73 120.1 . .
Cl1 C77 Cl2 113.3(5) . .
Cl1 C77 H77A 108.9 . .
Cl2 C77 H77A 108.9 . .
Cl1 C77 H77B 108.9 . .
Cl2 C77 H77B 108.9 . .
H77A C77 H77B 107.7 . .
C14 C15 C16 121.2(8) . .
C14 C15 H15 119.4 . .
C16 C15 H15 119.4 . .
C67 C66 C65 122.8(9) . .
C67 C66 H66 118.6 . .
C65 C66 H66 118.6 . .
C7 C6 N2 122.4(4) . .
C7 C6 P2 122.2(4) . .
N2 C6 P2 115.2(3) . .
C6 C7 C8 119.0(4) . .
C6 C7 H7 120.5 . .
C8 C7 H7 120.5 . .
C9 C8 C7 119.2(4) . .
C9 C8 H8 120.4 . .
C7 C8 H8 120.4 . .
C8 C9 C10 120.1(4) . .
C8 C9 H9 119.9 . .
C10 C9 H9 119.9 . .
O2 C10 N2 119.4(4) . .
O2 C10 C9 119.9(4) . .
N2 C10 C9 120.7(4) . .
O1 C5 N1 119.3(4) . .
O1 C5 C4 119.8(4) . .
N1 C5 C4 120.8(4) . .
C3 C4 C5 119.4(5) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
C4 C3 C2 119.6(5) . .
C4 C3 H3 120.2 . .
C2 C3 H3 120.2 . .
C1 C2 C3 119.5(5) . .
C1 C2 H2 120.2 . .
C3 C2 H2 120.2 . .
C64 C59 C60 115.1(5) . .
C64 C59 B1 121.4(5) . .
C60 C59 B1 123.5(5) . .
C71 C72 C73 123.4(12) . .
C71 C72 H72 118.3 . .
C73 C72 H72 118.3 . .
C55 C56 C57 119.0(6) . .
C55 C56 H56 120.5 . .
C57 C56 H56 120.5 . .
C15 C16 C11 120.1(7) . .
C15 C16 H16 120.0 . .
C11 C16 H16 120.0 . .
Cl4 C78 Cl3 116.2(15) . .
Cl4 C78 H78A 108.2 . .
Cl3 C78 H78A 108.2 . .
Cl4 C78 H78B 108.2 . .
Cl3 C78 H78B 108.2 . .
H78A C78 H78B 107.4 . .
C53 B1 C65 109.2(4) . .
C53 B1 C59 110.5(4) . .
C65 B1 C59 109.6(5) . .
C53 B1 C71 109.8(5) . .
C65 B1 C71 111.7(5) . .
C59 B1 C71 106.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir2 C44 1.959(5) 2_556
Ir2 C44 1.959(5) .
Ir2 C79 2.090(12) .
Ir2 P2 2.3365(12) 2_556
Ir2 P2 2.3366(12) .
Ir2 Mo2 2.7466(6) .
Ir2 I6 2.815(3) .
Ir1 C35 1.961(5) .
Ir1 C35 1.961(5) 2_556
Ir1 P1 2.3418(12) .
Ir1 P1 2.3419(12) 2_556
Ir1 Mo1 2.7805(6) .
Ir1 I5 2.8216(7) .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
Mo2 O1 2.065(3) .
Mo2 O1 2.065(3) 2_556
Mo2 Mo1 2.1203(7) .
Mo2 N2 2.181(4) .
Mo2 N2 2.181(4) 2_556
Mo1 O2 2.083(3) .
Mo1 O2 2.083(3) 2_556
Mo1 N1 2.186(4) .
Mo1 N1 2.186(4) 2_556
Cl1 C77 1.666(10) .
Cl2 C77 1.747(9) .
Cl3 C78 1.741(18) .
Cl4 C78 1.681(18) .
P2 C23 1.815(5) .
P2 C6 1.819(5) .
P2 C29 1.820(5) .
P1 C11 1.818(5) .
P1 C17 1.824(5) .
P1 C1 1.824(5) .
O2 C10 1.295(5) .
O1 C5 1.291(5) .
N4 C44 1.158(6) .
N4 C45 1.392(6) .
N3 C35 1.169(6) .
N3 C36 1.403(6) .
N2 C10 1.356(6) .
N2 C6 1.382(6) .
N1 C5 1.356(6) .
N1 C1 1.377(6) .
C53 C54 1.400(7) .
C53 C58 1.409(7) .
C53 B1 1.645(8) .
C58 C57 1.391(9) .
C58 H58 0.9500 .
C57 C56 1.385(11) .
C57 H57 0.9500 .
C55 C56 1.375(10) .
C55 C54 1.396(8) .
C55 H55 0.9500 .
C54 H54 0.9500 .
C64 C63 1.390(8) .
C64 C59 1.402(7) .
C64 H64 0.9500 .
C63 C62 1.384(8) .
C63 H63 0.9500 .
C62 C61 1.391(8) .
C62 H62 0.9500 .
C61 C60 1.390(7) .
C61 H61 0.9500 .
C60 C59 1.411(7) .
C60 H60 0.9500 .
C71 C72 1.398(10) .
C71 C76 1.399(12) .
C71 B1 1.661(10) .
C76 C75 1.393(10) .
C76 H76 0.9500 .
C65 C66 1.400(9) .
C65 C70 1.400(10) .
C65 B1 1.648(9) .
C70 C69 1.406(9) .
C70 H70 0.9500 .
C69 C68 1.373(12) .
C69 H69 0.9500 .
C68 C67 1.350(16) .
C68 H68 0.9500 .
C67 C66 1.396(12) .
C67 H67 0.9500 .
C45 C46 1.405(7) .
C45 C50 1.414(7) .
C50 C49 1.385(7) .
C50 C52 1.500(8) .
C49 C48 1.371(8) .
C49 H49 0.9500 .
C48 C47 1.391(8) .
C48 H48 0.9500 .
C47 C46 1.388(7) .
C47 H47 0.9500 .
C46 C51 1.496(7) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C29 C34 1.385(7) .
C29 C30 1.402(7) .
C34 C33 1.396(8) .
C34 H34 0.9500 .
C33 C32 1.374(10) .
C33 H33 0.9500 .
C32 C31 1.377(9) .
C32 H32 0.9500 .
C31 C30 1.385(7) .
C31 H31 0.9500 .
C30 H30 0.9500 .
C36 C37 1.401(7) .
C36 C41 1.408(7) .
C37 C38 1.395(7) .
C37 C42 1.507(7) .
C38 C39 1.382(8) .
C38 H38 0.9500 .
C39 C40 1.389(9) .
C39 H39 0.9500 .
C40 C41 1.393(8) .
C40 H40 0.9500 .
C41 C43 1.478(8) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C11 C12 1.377(8) .
C11 C16 1.401(9) .
C12 C13 1.387(8) .
C12 H12 0.9500 .
C13 C14 1.350(10) .
C13 H13 0.9500 .
C14 C15 1.368(12) .
C14 H14 0.9500 .
C1 C2 1.370(7) .
C17 C18 1.389(7) .
C17 C22 1.392(7) .
C18 C19 1.397(7) .
C18 H18 0.9500 .
C19 C20 1.386(9) .
C19 H19 0.9500 .
C20 C21 1.376(9) .
C20 H20 0.9500 .
C21 C22 1.391(7) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C24 1.389(7) .
C23 C28 1.399(7) .
C24 C25 1.386(8) .
C24 H24 0.9500 .
C25 C26 1.377(10) .
C25 H25 0.9500 .
C26 C27 1.396(9) .
C26 H26 0.9500 .
C27 C28 1.387(8) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C75 C74 1.353(18) .
C75 H75 0.9500 .
C74 C73 1.33(2) .
C74 H74 0.9500 .
C73 C72 1.411(17) .
C73 H73 0.9500 .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C15 C16 1.381(10) .
C15 H15 0.9500 .
C66 H66 0.9500 .
C6 C7 1.378(6) .
C7 C8 1.406(7) .
C7 H7 0.9500 .
C8 C9 1.361(7) .
C8 H8 0.9500 .
C9 C10 1.425(6) .
C9 H9 0.9500 .
C5 C4 1.428(6) .
C4 C3 1.356(7) .
C4 H4 0.9500 .
C3 C2 1.400(8) .
C3 H3 0.9500 .
C2 H2 0.9500 .
C59 B1 1.652(8) .
C72 H72 0.9500 .
C56 H56 0.9500 .
C16 H16 0.9500 .
C78 H78A 0.9900 .
C78 H78B 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C44 Ir2 Mo2 O1 -27.96(17) 2_556 .
C44 Ir2 Mo2 O1 152.04(17) . .
P2 Ir2 Mo2 O1 66.97(9) 2_556 .
P2 Ir2 Mo2 O1 -113.03(9) . .
C44 Ir2 Mo2 O1 152.04(17) 2_556 2_556
C44 Ir2 Mo2 O1 -27.96(17) . 2_556
P2 Ir2 Mo2 O1 -113.03(9) 2_556 2_556
P2 Ir2 Mo2 O1 66.97(9) . 2_556
C44 Ir2 Mo2 N2 61.77(17) 2_556 .
C44 Ir2 Mo2 N2 -118.23(17) . .
P2 Ir2 Mo2 N2 156.70(10) 2_556 .
P2 Ir2 Mo2 N2 -23.30(10) . .
C44 Ir2 Mo2 N2 -118.23(17) 2_556 2_556
C44 Ir2 Mo2 N2 61.77(17) . 2_556
P2 Ir2 Mo2 N2 -23.30(10) 2_556 2_556
P2 Ir2 Mo2 N2 156.70(10) . 2_556
O1 Mo2 Mo1 O2 78.61(12) . .
O1 Mo2 Mo1 O2 -101.39(12) 2_556 .
N2 Mo2 Mo1 O2 -11.12(13) . .
N2 Mo2 Mo1 O2 168.88(13) 2_556 .
O1 Mo2 Mo1 O2 -101.39(12) . 2_556
O1 Mo2 Mo1 O2 78.60(12) 2_556 2_556
N2 Mo2 Mo1 O2 168.87(13) . 2_556
N2 Mo2 Mo1 O2 -11.13(13) 2_556 2_556
O1 Mo2 Mo1 N1 -10.11(12) . .
O1 Mo2 Mo1 N1 169.89(12) 2_556 .
N2 Mo2 Mo1 N1 -99.84(14) . .
N2 Mo2 Mo1 N1 80.16(14) 2_556 .
O1 Mo2 Mo1 N1 169.89(12) . 2_556
O1 Mo2 Mo1 N1 -10.11(12) 2_556 2_556
N2 Mo2 Mo1 N1 80.16(14) . 2_556
N2 Mo2 Mo1 N1 -99.84(14) 2_556 2_556
C35 Ir1 Mo1 O2 -24.13(16) . .
C35 Ir1 Mo1 O2 155.86(16) 2_556 .
P1 Ir1 Mo1 O2 -110.75(9) . .
P1 Ir1 Mo1 O2 69.25(9) 2_556 .
C35 Ir1 Mo1 O2 155.87(16) . 2_556
C35 Ir1 Mo1 O2 -24.13(16) 2_556 2_556
P1 Ir1 Mo1 O2 69.25(9) . 2_556
P1 Ir1 Mo1 O2 -110.74(9) 2_556 2_556
C35 Ir1 Mo1 N1 64.59(16) . .
C35 Ir1 Mo1 N1 -115.42(16) 2_556 .
P1 Ir1 Mo1 N1 -22.03(10) . .
P1 Ir1 Mo1 N1 157.97(10) 2_556 .
C35 Ir1 Mo1 N1 -115.41(16) . 2_556
C35 Ir1 Mo1 N1 64.58(16) 2_556 2_556
P1 Ir1 Mo1 N1 157.97(10) . 2_556
P1 Ir1 Mo1 N1 -22.03(10) 2_556 2_556
C44 Ir2 P2 C23 -175.0(2) 2_556 .
C44 Ir2 P2 C23 6.1(2) . .
C79 Ir2 P2 C23 95.86(19) . .
Mo2 Ir2 P2 C23 -84.14(19) . .
I6 Ir2 P2 C23 95.86(19) . .
C44 Ir2 P2 C6 -57.1(2) 2_556 .
C44 Ir2 P2 C6 123.9(2) . .
C79 Ir2 P2 C6 -146.28(16) . .
Mo2 Ir2 P2 C6 33.72(16) . .
I6 Ir2 P2 C6 -146.28(16) . .
C44 Ir2 P2 C29 61.3(2) 2_556 .
C44 Ir2 P2 C29 -117.7(2) . .
C79 Ir2 P2 C29 -27.89(18) . .
Mo2 Ir2 P2 C29 152.11(18) . .
I6 Ir2 P2 C29 -27.89(18) . .
C35 Ir1 P1 C11 60.8(2) . .
C35 Ir1 P1 C11 -117.4(2) 2_556 .
Mo1 Ir1 P1 C11 151.99(19) . .
I5 Ir1 P1 C11 -28.01(19) . .
C35 Ir1 P1 C17 -174.0(2) . .
C35 Ir1 P1 C17 7.8(2) 2_556 .
Mo1 Ir1 P1 C17 -82.81(17) . .
I5 Ir1 P1 C17 97.19(17) . .
C35 Ir1 P1 C1 -58.2(2) . .
C35 Ir1 P1 C1 123.6(2) 2_556 .
Mo1 Ir1 P1 C1 32.99(16) . .
I5 Ir1 P1 C1 -147.01(16) . .
Mo2 Mo1 O2 C10 12.6(3) . .
N1 Mo1 O2 C10 102.9(3) . .
N1 Mo1 O2 C10 -77.8(3) 2_556 .
Ir1 Mo1 O2 C10 -167.4(3) . .
Mo1 Mo2 O1 C5 11.4(3) . .
N2 Mo2 O1 C5 102.7(3) . .
N2 Mo2 O1 C5 -79.8(3) 2_556 .
Ir2 Mo2 O1 C5 -168.6(3) . .
O1 Mo2 N2 C10 -79.4(3) . .
O1 Mo2 N2 C10 107.1(3) 2_556 .
Mo1 Mo2 N2 C10 13.9(3) . .
Ir2 Mo2 N2 C10 -166.1(3) . .
O1 Mo2 N2 C6 100.0(4) . .
O1 Mo2 N2 C6 -73.5(4) 2_556 .
Mo1 Mo2 N2 C6 -166.7(4) . .
Ir2 Mo2 N2 C6 13.3(4) . .
O2 Mo1 N1 C5 -79.6(3) . .
O2 Mo1 N1 C5 104.9(3) 2_556 .
Mo2 Mo1 N1 C5 12.6(3) . .
Ir1 Mo1 N1 C5 -167.4(3) . .
O2 Mo1 N1 C1 98.8(4) . .
O2 Mo1 N1 C1 -76.7(4) 2_556 .
Mo2 Mo1 N1 C1 -169.0(3) . .
Ir1 Mo1 N1 C1 11.0(3) . .
C54 C53 C58 C57 1.5(8) . .
B1 C53 C58 C57 -177.4(5) . .
C53 C58 C57 C56 -1.6(9) . .
C56 C55 C54 C53 -0.4(8) . .
C58 C53 C54 C55 -0.5(7) . .
B1 C53 C54 C55 178.3(5) . .
C59 C64 C63 C62 0.3(9) . .
C64 C63 C62 C61 -1.7(8) . .
C63 C62 C61 C60 0.5(8) . .
C62 C61 C60 C59 2.1(9) . .
C72 C71 C76 C75 -1.0(10) . .
B1 C71 C76 C75 -176.6(6) . .
C66 C65 C70 C69 -0.1(9) . .
B1 C65 C70 C69 -176.3(5) . .
C65 C70 C69 C68 1.6(10) . .
C70 C69 C68 C67 -2.1(11) . .
C69 C68 C67 C66 1.1(15) . .
N4 C45 C50 C49 -175.5(5) . .
C46 C45 C50 C49 4.2(7) . .
N4 C45 C50 C52 6.9(7) . .
C46 C45 C50 C52 -173.4(5) . .
C45 C50 C49 C48 -2.4(8) . .
C52 C50 C49 C48 175.2(5) . .
C50 C49 C48 C47 -1.4(8) . .
C49 C48 C47 C46 3.7(8) . .
C48 C47 C46 C45 -2.0(7) . .
C48 C47 C46 C51 -179.7(5) . .
N4 C45 C46 C47 177.7(4) . .
C50 C45 C46 C47 -2.1(7) . .
N4 C45 C46 C51 -4.6(7) . .
C50 C45 C46 C51 175.6(5) . .
C23 P2 C29 C34 -31.0(5) . .
C6 P2 C29 C34 -141.1(5) . .
Ir2 P2 C29 C34 98.2(5) . .
C23 P2 C29 C30 157.5(4) . .
C6 P2 C29 C30 47.4(5) . .
Ir2 P2 C29 C30 -73.3(4) . .
C30 C29 C34 C33 0.9(9) . .
P2 C29 C34 C33 -170.8(5) . .
C29 C34 C33 C32 0.2(10) . .
C34 C33 C32 C31 -1.4(11) . .
C33 C32 C31 C30 1.4(10) . .
C32 C31 C30 C29 -0.2(9) . .
C34 C29 C30 C31 -0.9(8) . .
P2 C29 C30 C31 170.8(4) . .
C35 N3 C36 C37 101.9(19) . .
C35 N3 C36 C41 -74(2) . .
N3 C36 C37 C38 -174.4(5) . .
C41 C36 C37 C38 1.6(7) . .
N3 C36 C37 C42 6.4(7) . .
C41 C36 C37 C42 -177.6(5) . .
C36 C37 C38 C39 0.5(8) . .
C42 C37 C38 C39 179.7(5) . .
C37 C38 C39 C40 -2.4(9) . .
C38 C39 C40 C41 2.2(9) . .
C39 C40 C41 C36 -0.1(8) . .
C39 C40 C41 C43 -179.6(5) . .
C37 C36 C41 C40 -1.8(7) . .
N3 C36 C41 C40 174.2(4) . .
C37 C36 C41 C43 177.7(5) . .
N3 C36 C41 C43 -6.3(7) . .
C17 P1 C11 C12 -172.4(5) . .
C1 P1 C11 C12 81.5(6) . .
Ir1 P1 C11 C12 -41.6(6) . .
C17 P1 C11 C16 18.8(6) . .
C1 P1 C11 C16 -87.3(6) . .
Ir1 P1 C11 C16 149.6(6) . .
C16 C11 C12 C13 -1.6(11) . .
P1 C11 C12 C13 -170.8(6) . .
C11 C12 C13 C14 -3.2(12) . .
C12 C13 C14 C15 6.7(15) . .
C5 N1 C1 C2 4.0(7) . .
Mo1 N1 C1 C2 -174.4(4) . .
C5 N1 C1 P1 -168.8(3) . .
Mo1 N1 C1 P1 12.9(5) . .
C11 P1 C1 C2 23.1(5) . .
C17 P1 C1 C2 -84.1(4) . .
Ir1 P1 C1 C2 151.8(4) . .
C11 P1 C1 N1 -164.1(3) . .
C17 P1 C1 N1 88.6(4) . .
Ir1 P1 C1 N1 -35.4(4) . .
C11 P1 C17 C18 -108.2(4) . .
C1 P1 C17 C18 -1.8(5) . .
Ir1 P1 C17 C18 118.8(4) . .
C11 P1 C17 C22 69.8(4) . .
C1 P1 C17 C22 176.3(4) . .
Ir1 P1 C17 C22 -63.1(4) . .
C22 C17 C18 C19 1.0(8) . .
P1 C17 C18 C19 179.1(4) . .
C17 C18 C19 C20 -0.6(9) . .
C18 C19 C20 C21 -0.1(9) . .
C19 C20 C21 C22 0.4(9) . .
C20 C21 C22 C17 0.1(9) . .
C18 C17 C22 C21 -0.8(8) . .
P1 C17 C22 C21 -178.9(4) . .
C6 P2 C23 C24 -173.2(4) . .
C29 P2 C23 C24 76.0(4) . .
Ir2 P2 C23 C24 -52.5(4) . .
C6 P2 C23 C28 4.8(4) . .
C29 P2 C23 C28 -106.0(4) . .
Ir2 P2 C23 C28 125.5(4) . .
C28 C23 C24 C25 0.8(8) . .
P2 C23 C24 C25 178.8(4) . .
C23 C24 C25 C26 -0.5(8) . .
C24 C25 C26 C27 0.0(9) . .
C25 C26 C27 C28 0.1(9) . .
C26 C27 C28 C23 0.2(8) . .
C24 C23 C28 C27 -0.6(7) . .
P2 C23 C28 C27 -178.6(4) . .
C71 C76 C75 C74 0.4(12) . .
C76 C75 C74 C73 1.8(14) . .
C75 C74 C73 C72 -3.0(16) . .
C13 C14 C15 C16 -5.5(18) . .
C68 C67 C66 C65 0.4(16) . .
C70 C65 C66 C67 -0.9(12) . .
B1 C65 C66 C67 175.3(8) . .
C10 N2 C6 C7 5.2(7) . .
Mo2 N2 C6 C7 -174.2(3) . .
C10 N2 C6 P2 -169.7(3) . .
Mo2 N2 C6 P2 10.9(5) . .
C23 P2 C6 C7 -84.4(4) . .
C29 P2 C6 C7 26.5(5) . .
Ir2 P2 C6 C7 150.7(4) . .
C23 P2 C6 N2 90.5(4) . .
C29 P2 C6 N2 -158.6(3) . .
Ir2 P2 C6 N2 -34.4(4) . .
N2 C6 C7 C8 0.4(7) . .
P2 C6 C7 C8 174.9(4) . .
C6 C7 C8 C9 -3.5(7) . .
C7 C8 C9 C10 1.1(7) . .
Mo1 O2 C10 N2 -4.0(5) . .
Mo1 O2 C10 C9 176.6(3) . .
C6 N2 C10 O2 173.0(4) . .
Mo2 N2 C10 O2 -7.6(5) . .
C6 N2 C10 C9 -7.6(6) . .
Mo2 N2 C10 C9 171.8(3) . .
C8 C9 C10 O2 -175.9(4) . .
C8 C9 C10 N2 4.7(7) . .
Mo2 O1 C5 N1 -3.4(5) . .
Mo2 O1 C5 C4 175.8(3) . .
C1 N1 C5 O1 174.4(4) . .
Mo1 N1 C5 O1 -7.1(5) . .
C1 N1 C5 C4 -4.9(6) . .
Mo1 N1 C5 C4 173.7(3) . .
O1 C5 C4 C3 -176.7(5) . .
N1 C5 C4 C3 2.5(7) . .
C5 C4 C3 C2 0.9(8) . .
N1 C1 C2 C3 -0.6(7) . .
P1 C1 C2 C3 171.6(4) . .
C4 C3 C2 C1 -1.8(8) . .
C63 C64 C59 C60 2.2(8) . .
C63 C64 C59 B1 -179.2(5) . .
C61 C60 C59 C64 -3.4(8) . .
C61 C60 C59 B1 178.0(5) . .
C76 C71 C72 C73 -0.3(10) . .
B1 C71 C72 C73 175.2(7) . .
C74 C73 C72 C71 2.3(14) . .
C54 C55 C56 C57 0.4(9) . .
C58 C57 C56 C55 0.6(9) . .
C14 C15 C16 C11 0.6(18) . .
C12 C11 C16 C15 2.8(13) . .
P1 C11 C16 C15 172.1(8) . .
C54 C53 B1 C65 14.9(7) . .
C58 C53 B1 C65 -166.3(5) . .
C54 C53 B1 C59 135.5(5) . .
C58 C53 B1 C59 -45.7(7) . .
C54 C53 B1 C71 -107.9(6) . .
C58 C53 B1 C71 70.9(6) . .
C66 C65 B1 C53 -80.0(8) . .
C70 C65 B1 C53 95.8(6) . .
C66 C65 B1 C59 158.8(7) . .
C70 C65 B1 C59 -25.4(8) . .
C66 C65 B1 C71 41.6(8) . .
C70 C65 B1 C71 -142.6(6) . .
C64 C59 B1 C53 159.1(5) . .
C60 C59 B1 C53 -22.4(7) . .
C64 C59 B1 C65 -80.5(6) . .
C60 C59 B1 C65 98.0(6) . .
C64 C59 B1 C71 40.2(7) . .
C60 C59 B1 C71 -141.3(6) . .
C72 C71 B1 C53 149.0(6) . .
C76 C71 B1 C53 -35.9(7) . .
C72 C71 B1 C65 27.7(8) . .
C76 C71 B1 C65 -157.2(6) . .
C72 C71 B1 C59 -91.7(7) . .
C76 C71 B1 C59 83.4(6) . .
