#------------------------------------------------------------------------------
#$Date: 2019-11-15 12:20:45 +0200 (Fri, 15 Nov 2019) $
#$Revision: 227877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/51/7235132.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_7235132
loop_
_publ_author_name
'P. Bolle'
'H. Serier-Brault'
'R. Genois'
'E. Faulques'
'A. Boulmier'
'O. Oms'
'M. Lepeltier'
'J. Marrot'
'A. Dolbecq'
'P. Mialane'
'R. Dessapt'
_publ_section_title
;
 Drastic solid-state luminescence color tuning of an archetypal Ir(iii)
 complex using polyoxometalates and its application as a vapoluminescence
 chemosensor
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              11392
_journal_page_last               11395
_journal_paper_doi               10.1039/C6TC04341K
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C48 H60 Ir Mo4 N5 O13'
_chemical_formula_weight         1490.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 112.218(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.4219(9)
_cell_length_b                   16.0449(8)
_cell_length_c                   18.5278(9)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.56
_cell_volume                     5069.8(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            160464
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.097
_diffrn_reflns_theta_max         25.097
_diffrn_reflns_theta_min         2.218
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    3.646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, V2014/5)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.030
_exptl_transmission_factor_max   0.7460
_exptl_transmission_factor_min   0.5002
_refine_diff_density_max         3.494
_refine_diff_density_min         -3.025
_refine_diff_density_rms         0.318
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.228
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     648
_refine_ls_number_reflns         8977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.228
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0429P)²+150.3228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1737
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7491
_reflns_number_total             8977
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            1000001.cif
_cod_data_source_block           PCOD1000001
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7235132
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.408
_shelx_estimated_absorpt_t_max   0.898
_exptl_absorpt_special_details   'Blessing, Acta Cryst. (1995) A51, 33-38'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.01470(2) 0.23831(3) 0.00713(2) 0.02642(15) Uani 1 1 d . . . . .
Mo1 Mo 0.53666(5) 0.47104(6) 0.42717(5) 0.0235(2) Uani 1 1 d . . . . .
Mo2 Mo 0.52849(6) 0.66732(6) 0.45894(5) 0.0259(2) Uani 1 1 d . . . . .
Mo3 Mo 0.33988(6) 0.64621(7) 0.41692(7) 0.0365(3) Uani 1 1 d . . . . .
Mo4 Mo 0.35235(5) 0.44846(7) 0.38480(5) 0.0251(2) Uani 1 1 d . . . . .
O1 O 0.5227(5) 0.4908(6) 0.3332(5) 0.039(2) Uani 1 1 d . . . . .
O2 O 0.6152(5) 0.4016(6) 0.4587(5) 0.0339(19) Uani 1 1 d . . . . .
O3 O 0.4551(4) 0.3890(5) 0.4167(4) 0.0244(16) Uani 1 1 d . . . . .
O4 O 0.5987(4) 0.5686(5) 0.4784(4) 0.0268(17) Uani 1 1 d . . . . .
O5 O 0.4490(4) 0.5470(5) 0.4394(4) 0.0214(15) Uani 1 1 d . . . . .
O6 O 0.5128(6) 0.6805(6) 0.3635(5) 0.040(2) Uani 1 1 d . . . . .
O7 O 0.5936(5) 0.7441(6) 0.5051(5) 0.035(2) Uani 1 1 d . . . . .
O8 O 0.4339(5) 0.7104(6) 0.4639(5) 0.036(2) Uani 1 1 d . . . . .
O9 O 0.2726(6) 0.7086(6) 0.4337(7) 0.059(3) Uani 1 1 d . . . . .
O10 O 0.3254(6) 0.6618(7) 0.3212(6) 0.057(3) Uani 1 1 d . . . . .
O11 O 0.2938(4) 0.5359(5) 0.4050(5) 0.0321(19) Uani 1 1 d . . . . .
O12 O 0.2917(4) 0.3670(6) 0.3817(5) 0.0321(19) Uani 1 1 d . . . . .
O13 O 0.3368(5) 0.4682(6) 0.2897(4) 0.034(2) Uani 1 1 d . . . . .
C1 C 0.0794(7) 0.3001(7) -0.0429(6) 0.026(2) Uani 1 1 d . . . . .
C2 C 0.0620(8) 0.3742(9) -0.0858(7) 0.039(3) Uani 1 1 d . . . . .
H2 H 0.0143 0.4025 -0.0938 0.047 Uiso 1 1 calc R U . . .
C3 C 0.1134(9) 0.4065(10) -0.1164(8) 0.046(3) Uani 1 1 d . . . . .
H3 H 0.1013 0.4581 -0.1435 0.055 Uiso 1 1 calc R U . . .
C4 C 0.1802(9) 0.3671(9) -0.1091(8) 0.047(4) Uani 1 1 d . . . . .
H4 H 0.2127 0.3893 -0.1338 0.056 Uiso 1 1 calc R U . . .
C5 C 0.2023(8) 0.2938(9) -0.0654(8) 0.041(3) Uani 1 1 d . . . . .
H5 H 0.2511 0.2679 -0.0575 0.049 Uiso 1 1 calc R U . . .
C6 C 0.1515(7) 0.2596(7) -0.0336(7) 0.028(2) Uani 1 1 d . . . . .
C7 C 0.1661(7) 0.1831(8) 0.0111(6) 0.029(3) Uani 1 1 d . . . . .
C8 C 0.2339(7) 0.1345(9) 0.0286(7) 0.036(3) Uani 1 1 d . . . . .
H8 H 0.2743 0.1517 0.0117 0.044 Uiso 1 1 calc R U . . .
C9 C 0.2419(7) 0.0600(9) 0.0714(8) 0.041(3) Uani 1 1 d . . . . .
H9 H 0.2863 0.0251 0.0813 0.049 Uiso 1 1 calc R U . . .
C10 C 0.1843(8) 0.0384(8) 0.0987(8) 0.039(3) Uani 1 1 d . . . . .
H10 H 0.1886 -0.0110 0.1284 0.046 Uiso 1 1 calc R U . . .
C11 C 0.1201(7) 0.0905(7) 0.0816(7) 0.029(2) Uani 1 1 d . . . . .
H11 H 0.0803 0.0758 0.1003 0.035 Uiso 1 1 calc R U . . .
N12 N 0.1111(5) 0.1613(7) 0.0395(5) 0.030(2) Uani 1 1 d . . . . .
N13 N -0.0793(5) 0.3146(6) -0.0422(5) 0.028(2) Uani 1 1 d . . . . .
C14 C -0.0967(8) 0.3832(9) -0.0086(8) 0.040(3) Uani 1 1 d . . . . .
H14 H -0.0679 0.3921 0.0454 0.048 Uiso 1 1 calc R U . . .
C15 C -0.1548(7) 0.4416(9) -0.0488(9) 0.044(3) Uani 1 1 d . . . . .
H15 H -0.1635 0.4901 -0.0238 0.053 Uiso 1 1 calc R U . . .
C16 C -0.1981(7) 0.4256(9) -0.1254(8) 0.043(3) Uani 1 1 d . . . . .
H16 H -0.2397 0.4620 -0.1541 0.051 Uiso 1 1 calc R U . . .
C17 C -0.1825(7) 0.3586(10) -0.1605(8) 0.044(3) Uani 1 1 d . . . . .
H17 H -0.2121 0.3492 -0.2143 0.053 Uiso 1 1 calc R U . . .
C18 C -0.1234(7) 0.3026(8) -0.1191(7) 0.034(3) Uani 1 1 d . . . . .
C19 C -0.1016(7) 0.2255(8) -0.1487(7) 0.033(3) Uani 1 1 d . . . . .
C20 C -0.1421(8) 0.1970(10) -0.2264(7) 0.045(4) Uani 1 1 d . . . . .
H20 H -0.1838 0.2287 -0.2621 0.054 Uiso 1 1 calc R U . . .
C21 C -0.1197(8) 0.1220(10) -0.2490(7) 0.045(3) Uani 1 1 d . . . . .
H21 H -0.1464 0.1016 -0.3004 0.054 Uiso 1 1 calc R U . . .
C22 C -0.0588(8) 0.0773(10) -0.1969(8) 0.044(3) Uani 1 1 d . . . . .
H22 H -0.0446 0.0255 -0.2125 0.053 Uiso 1 1 calc R U . . .
C23 C -0.0176(8) 0.1064(8) -0.1219(7) 0.035(3) Uani 1 1 d . . . . .
H23 H 0.0243 0.0744 -0.0869 0.042 Uiso 1 1 calc R U . . .
C24 C -0.0374(7) 0.1817(9) -0.0979(7) 0.035(3) Uani 1 1 d . . . . .
N25 N 0.0631(5) 0.2970(6) 0.1208(5) 0.025(2) Uani 1 1 d . . . . .
C26 C 0.1190(6) 0.3575(7) 0.1435(7) 0.026(2) Uani 1 1 d . . . . .
H26 H 0.1387 0.3786 0.1065 0.031 Uiso 1 1 calc R U . . .
C27 C 0.1471(7) 0.3884(9) 0.2155(7) 0.040(3) Uani 1 1 d . . . . .
H27 H 0.1850 0.4318 0.2287 0.048 Uiso 1 1 calc R U . . .
C28 C 0.1212(7) 0.3578(8) 0.2710(7) 0.036(3) Uani 1 1 d . . . . .
H28 H 0.1415 0.3795 0.3225 0.043 Uiso 1 1 calc R U . . .
C29 C 0.0658(7) 0.2953(8) 0.2512(7) 0.033(3) Uani 1 1 d . . . . .
H29 H 0.0471 0.2738 0.2887 0.040 Uiso 1 1 calc R U . . .
C30 C 0.0373(7) 0.2640(8) 0.1748(6) 0.029(3) Uani 1 1 d . . . . .
C31 C -0.0218(7) 0.1975(8) 0.1480(6) 0.030(3) Uani 1 1 d . . . . .
C32 C -0.0543(8) 0.1565(8) 0.1954(7) 0.037(3) Uani 1 1 d . . . . .
H32 H -0.0366 0.1691 0.2494 0.044 Uiso 1 1 calc R U . . .
C33 C -0.1112(8) 0.0986(9) 0.1640(8) 0.040(3) Uani 1 1 d . . . . .
H33 H -0.1351 0.0724 0.1953 0.048 Uiso 1 1 calc R U . . .
C34 C -0.1340(8) 0.0780(9) 0.0863(8) 0.039(3) Uani 1 1 d . . . . .
H34 H -0.1737 0.0373 0.0638 0.047 Uiso 1 1 calc R U . . .
C35 C -0.0993(7) 0.1164(8) 0.0419(7) 0.032(3) Uani 1 1 d . . . . .
H35 H -0.1146 0.1012 -0.0113 0.039 Uiso 1 1 calc R U . . .
N36 N -0.0444(5) 0.1748(6) 0.0714(5) 0.028(2) Uani 1 1 d . . . . .
N37 N 0.4487(6) 0.8787(7) 0.6234(6) 0.032(2) Uani 1 1 d . . . . .
C38 C 0.5247(8) 0.8403(9) 0.6252(8) 0.043(3) Uani 1 1 d . . . . .
H38A H 0.5394 0.8682 0.5849 0.051 Uiso 1 1 calc R U . . .
H38B H 0.5149 0.7809 0.6103 0.051 Uiso 1 1 calc R U . . .
C39 C 0.5953(8) 0.8453(10) 0.7035(8) 0.045(3) Uani 1 1 d . . . . .
H39A H 0.6116 0.9040 0.7164 0.054 Uiso 1 1 calc R U . . .
H39B H 0.5812 0.8218 0.7459 0.054 Uiso 1 1 calc R U . . .
C40 C 0.6617(8) 0.7950(10) 0.6943(9) 0.049(4) Uani 1 1 d . . . . .
H40A H 0.6500 0.7348 0.6945 0.058 Uiso 1 1 calc R U . . .
H40B H 0.6652 0.8086 0.6436 0.058 Uiso 1 1 calc R U . . .
C41 C 0.7388(8) 0.8135(11) 0.7590(9) 0.054(4) Uani 1 1 d . . . . .
H41A H 0.7515 0.8726 0.7574 0.082 Uiso 1 1 calc R U . . .
H41B H 0.7799 0.7793 0.7524 0.082 Uiso 1 1 calc R U . . .
H41C H 0.7352 0.8007 0.8092 0.082 Uiso 1 1 calc R U . . .
C42 C 0.4630(7) 0.9694(8) 0.6458(7) 0.032(3) Uani 1 1 d . . . . .
H42A H 0.4986 0.9726 0.7013 0.039 Uiso 1 1 calc R U . . .
H42B H 0.4907 0.9948 0.6147 0.039 Uiso 1 1 calc R U . . .
C43 C 0.3924(8) 1.0206(8) 0.6351(8) 0.040(3) Uani 1 1 d . . . . .
H43A H 0.3687 1.0017 0.6722 0.048 Uiso 1 1 calc R U . . .
H43B H 0.3532 1.0127 0.5816 0.048 Uiso 1 1 calc R U . . .
C44 C 0.4129(9) 1.1116(9) 0.6485(9) 0.049(4) Uani 1 1 d . . . . .
H44A H 0.4377 1.1298 0.6122 0.059 Uiso 1 1 calc R U . . .
H44B H 0.4518 1.1191 0.7023 0.059 Uiso 1 1 calc R U . . .
C45 C 0.3420(10) 1.1664(11) 0.6370(10) 0.062(4) Uani 1 1 d . . . . .
H45A H 0.3068 1.1657 0.5820 0.093 Uiso 1 1 calc R U . . .
H45B H 0.3594 1.2237 0.6527 0.093 Uiso 1 1 calc R U . . .
H45C H 0.3141 1.1453 0.6690 0.093 Uiso 1 1 calc R U . . .
C46 C 0.4189(8) 0.8344(8) 0.6798(7) 0.032(3) Uani 1 1 d . . . . .
H46A H 0.4514 0.8516 0.7337 0.038 Uiso 1 1 calc R U . . .
H46B H 0.3644 0.8525 0.6689 0.038 Uiso 1 1 calc R U . . .
C47 C 0.4205(15) 0.7406(10) 0.6748(10) 0.073(6) Uani 1 1 d . . . . .
H47A H 0.4021 0.7244 0.6191 0.088 Uiso 1 1 calc R U . A 1
H47B H 0.4754 0.7215 0.7003 0.088 Uiso 1 1 calc R U . A 1
C48A C 0.3713(13) 0.6961(12) 0.7115(11) 0.077(6) Uani 0.5 1 d . . P B 1
H48A H 0.3931 0.6403 0.7306 0.093 Uiso 0.5 1 calc R U P B 1
H48B H 0.3679 0.7286 0.7556 0.093 Uiso 0.5 1 calc R U P B 1
C49A C 0.293(2) 0.689(2) 0.647(2) 0.065(8) Uani 0.5 1 d . . P B 1
H49A H 0.2779 0.7436 0.6223 0.098 Uiso 0.5 1 calc R U P B 1
H49B H 0.2546 0.6706 0.6683 0.098 Uiso 0.5 1 calc R U P B 1
H49C H 0.2961 0.6487 0.6088 0.098 Uiso 0.5 1 calc R U P B 1
C48B C 0.3713(13) 0.6961(12) 0.7115(11) 0.077(6) Uani 0.5 1 d . . P B 2
H48C H 0.4096 0.6792 0.7633 0.093 Uiso 0.5 1 calc R U P B 2
H48D H 0.3400 0.7412 0.7221 0.093 Uiso 0.5 1 calc R U P B 2
C49B C 0.318(2) 0.628(2) 0.689(2) 0.065(8) Uani 0.5 1 d . . P B 2
H49D H 0.3119 0.6098 0.6359 0.098 Uiso 0.5 1 calc R U P B 2
H49E H 0.2672 0.6448 0.6887 0.098 Uiso 0.5 1 calc R U P B 2
H49F H 0.3389 0.5814 0.7250 0.098 Uiso 0.5 1 calc R U P B 2
C50 C 0.3871(8) 0.8666(8) 0.5421(6) 0.038(3) Uani 1 1 d . . . . .
H50A H 0.3846 0.8065 0.5292 0.046 Uiso 1 1 calc R U . . .
H50B H 0.3355 0.8825 0.5429 0.046 Uiso 1 1 calc R U . . .
C51 C 0.3993(13) 0.9145(10) 0.4778(8) 0.071(6) Uani 1 1 d . . . . .
H51A H 0.4411 0.8878 0.4645 0.085 Uiso 1 1 calc R U . . .
H51B H 0.4156 0.9722 0.4951 0.085 Uiso 1 1 calc R U . . .
C52 C 0.3201(16) 0.9153(16) 0.4041(10) 0.113(10) Uani 1 1 d . . . . .
H52A H 0.3077 0.8574 0.3848 0.135 Uiso 1 1 calc R U . . .
H52B H 0.2776 0.9343 0.4206 0.135 Uiso 1 1 calc R U . . .
C53 C 0.3200(13) 0.9656(14) 0.3426(15) 0.124(12) Uani 1 1 d . . . . .
H53A H 0.3125 1.0239 0.3539 0.187 Uiso 1 1 calc R U . . .
H53B H 0.2773 0.9484 0.2944 0.187 Uiso 1 1 calc R U . . .
H53C H 0.3702 0.9597 0.3362 0.187 Uiso 1 1 calc R U . . .
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'
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'
Mo Mo -1.6832 0.6857 '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
C1 Ir1 C24 85.8(4) . .
C1 Ir1 N13 92.8(4) . .
C24 Ir1 N13 79.9(5) . .
C1 Ir1 N12 80.5(4) . .
C24 Ir1 N12 93.1(5) . .
N13 Ir1 N12 170.7(4) . .
C1 Ir1 N36 174.2(4) . .
C24 Ir1 N36 99.5(4) . .
N13 Ir1 N36 90.6(4) . .
N12 Ir1 N36 96.6(4) . .
C1 Ir1 N25 97.8(4) . .
C24 Ir1 N25 176.1(4) . .
N13 Ir1 N25 98.3(4) . .
N12 Ir1 N25 89.1(3) . .
N36 Ir1 N25 77.1(4) . .
O1 Mo1 O2 104.4(4) . .
O1 Mo1 O3 102.3(4) . .
O2 Mo1 O3 96.5(4) . .
O1 Mo1 O4 100.6(4) . .
O2 Mo1 O4 95.2(4) . .
O3 Mo1 O4 150.9(3) . .
O1 Mo1 O5 100.3(4) . .
O2 Mo1 O5 155.3(3) . .
O3 Mo1 O5 78.9(3) . .
O4 Mo1 O5 79.4(3) . .
O1 Mo1 O5 175.5(4) . 3_666
O2 Mo1 O5 79.9(3) . 3_666
O3 Mo1 O5 78.6(3) . 3_666
O4 Mo1 O5 77.3(3) . 3_666
O5 Mo1 O5 75.5(3) . 3_666
O1 Mo1 Mo4 92.0(3) . .
O2 Mo1 Mo4 132.8(3) . .
O3 Mo1 Mo4 36.3(2) . .
O4 Mo1 Mo4 125.4(2) . .
O5 Mo1 Mo4 46.0(2) . .
O5 Mo1 Mo4 86.13(17) 3_666 .
O1 Mo1 Mo2 90.3(3) . .
O2 Mo1 Mo2 130.9(3) . .
O3 Mo1 Mo2 126.2(2) . .
O4 Mo1 Mo2 35.7(2) . .
O5 Mo1 Mo2 47.3(2) . .
O5 Mo1 Mo2 85.66(18) 3_666 .
Mo4 Mo1 Mo2 92.12(4) . .
O6 Mo2 O7 104.1(4) . .
O6 Mo2 O8 101.9(4) . .
O7 Mo2 O8 101.3(4) . .
O6 Mo2 O4 97.5(4) . .
O7 Mo2 O4 101.5(4) . .
O8 Mo2 O4 145.3(4) . .
O6 Mo2 O5 95.2(3) . .
O7 Mo2 O5 160.5(3) . .
O8 Mo2 O5 77.3(3) . .
O4 Mo2 O5 72.6(3) . .
O6 Mo2 O3 164.8(4) . 3_666
O7 Mo2 O3 88.9(3) . 3_666
O8 Mo2 O3 82.9(3) . 3_666
O4 Mo2 O3 71.7(3) . 3_666
O5 Mo2 O3 71.6(2) . 3_666
O6 Mo2 Mo1 86.1(3) . .
O7 Mo2 Mo1 136.5(3) . .
O8 Mo2 Mo1 118.0(3) . .
O4 Mo2 Mo1 35.1(2) . .
O5 Mo2 Mo1 40.78(18) . .
O3 Mo2 Mo1 78.96(19) 3_666 .
O10 Mo3 O9 105.3(6) . .
O10 Mo3 O8 98.7(4) . .
O9 Mo3 O8 101.3(4) . .
O10 Mo3 O11 97.2(4) . .
O9 Mo3 O11 103.8(4) . .
O8 Mo3 O11 145.4(4) . .
O10 Mo3 O2 163.3(5) . 3_666
O9 Mo3 O2 91.4(5) . 3_666
O8 Mo3 O2 78.5(3) . 3_666
O11 Mo3 O2 77.4(3) . 3_666
O10 Mo3 O5 93.8(4) . .
O9 Mo3 O5 160.9(5) . .
O8 Mo3 O5 74.5(3) . .
O11 Mo3 O5 74.0(3) . .
O2 Mo3 O5 69.5(3) 3_666 .
O13 Mo4 O12 104.8(4) . .
O13 Mo4 O11 100.4(4) . .
O12 Mo4 O11 99.2(4) . .
O13 Mo4 O3 99.5(4) . .
O12 Mo4 O3 100.3(4) . .
O11 Mo4 O3 147.4(3) . .
O13 Mo4 O5 97.3(3) . .
O12 Mo4 O5 157.8(3) . .
O11 Mo4 O5 78.9(3) . .
O3 Mo4 O5 73.2(3) . .
O13 Mo4 O4 167.7(3) . 3_666
O12 Mo4 O4 85.8(3) . 3_666
O11 Mo4 O4 83.6(3) . 3_666
O3 Mo4 O4 72.1(3) . 3_666
O5 Mo4 O4 72.0(3) . 3_666
O13 Mo4 Mo1 88.9(3) . .
O12 Mo4 Mo1 135.6(3) . .
O11 Mo4 Mo1 119.9(2) . .
O3 Mo4 Mo1 35.3(2) . .
O5 Mo4 Mo1 40.97(18) . .
O4 Mo4 Mo1 79.08(18) 3_666 .
Mo1 O2 Mo3 119.6(4) . 3_666
Mo1 O3 Mo4 108.3(4) . .
Mo1 O3 Mo2 110.3(3) . 3_666
Mo4 O3 Mo2 103.1(3) . 3_666
Mo1 O4 Mo2 109.2(3) . .
Mo1 O4 Mo4 110.1(3) . 3_666
Mo2 O4 Mo4 104.2(3) . 3_666
Mo1 O5 Mo4 93.0(3) . .
Mo1 O5 Mo2 91.9(3) . .
Mo4 O5 Mo2 162.8(3) . .
Mo1 O5 Mo1 104.5(3) . 3_666
Mo4 O5 Mo1 97.8(3) . 3_666
Mo2 O5 Mo1 96.9(3) . 3_666
Mo1 O5 Mo3 164.4(3) . .
Mo4 O5 Mo3 85.6(2) . .
Mo2 O5 Mo3 85.2(2) . .
Mo1 O5 Mo3 91.0(2) 3_666 .
Mo2 O8 Mo3 117.9(5) . .
Mo4 O11 Mo3 116.2(4) . .
C2 C1 C6 117.3(11) . .
C2 C1 Ir1 128.9(9) . .
C6 C1 Ir1 113.8(8) . .
C3 C2 C1 120.6(13) . .
C3 C2 H2 119.7 . .
C1 C2 H2 119.7 . .
C4 C3 C2 121.8(14) . .
C4 C3 H3 119.1 . .
C2 C3 H3 119.1 . .
C3 C4 C5 120.6(13) . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
C6 C5 C4 118.7(13) . .
C6 C5 H5 120.6 . .
C4 C5 H5 120.6 . .
C5 C6 C1 120.8(12) . .
C5 C6 C7 124.5(12) . .
C1 C6 C7 114.7(10) . .
N12 C7 C8 119.9(12) . .
N12 C7 C6 116.0(10) . .
C8 C7 C6 124.0(11) . .
C7 C8 C9 119.6(12) . .
C7 C8 H8 120.2 . .
C9 C8 H8 120.2 . .
C10 C9 C8 119.2(12) . .
C10 C9 H9 120.4 . .
C8 C9 H9 120.4 . .
C9 C10 C11 118.2(12) . .
C9 C10 H10 120.9 . .
C11 C10 H10 120.9 . .
N12 C11 C10 123.2(11) . .
N12 C11 H11 118.4 . .
C10 C11 H11 118.4 . .
C11 N12 C7 119.8(10) . .
C11 N12 Ir1 125.2(8) . .
C7 N12 Ir1 114.9(8) . .
C18 N13 C14 116.3(11) . .
C18 N13 Ir1 117.1(9) . .
C14 N13 Ir1 126.1(8) . .
N13 C14 C15 124.1(12) . .
N13 C14 H14 118.0 . .
C15 C14 H14 118.0 . .
C16 C15 C14 117.0(13) . .
C16 C15 H15 121.5 . .
C14 C15 H15 121.5 . .
C17 C16 C15 120.4(12) . .
C17 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
C16 C17 C18 121.0(13) . .
C16 C17 H17 119.5 . .
C18 C17 H17 119.5 . .
N13 C18 C17 121.1(13) . .
N13 C18 C19 111.7(10) . .
C17 C18 C19 127.1(12) . .
C24 C19 C20 120.5(13) . .
C24 C19 C18 117.1(11) . .
C20 C19 C18 122.4(12) . .
C21 C20 C19 118.8(13) . .
C21 C20 H20 120.6 . .
C19 C20 H20 120.6 . .
C22 C21 C20 119.9(12) . .
C22 C21 H21 120.1 . .
C20 C21 H21 120.1 . .
C21 C22 C23 121.4(14) . .
C21 C22 H22 119.3 . .
C23 C22 H22 119.3 . .
C24 C23 C22 120.3(13) . .
C24 C23 H23 119.9 . .
C22 C23 H23 119.9 . .
C23 C24 C19 118.9(12) . .
C23 C24 Ir1 127.8(10) . .
C19 C24 Ir1 113.3(10) . .
C26 N25 C30 118.8(10) . .
C26 N25 Ir1 126.6(8) . .
C30 N25 Ir1 114.5(8) . .
C27 C26 N25 122.5(11) . .
C27 C26 H26 118.7 . .
N25 C26 H26 118.7 . .
C26 C27 C28 120.2(12) . .
C26 C27 H27 119.9 . .
C28 C27 H27 119.9 . .
C27 C28 C29 119.4(11) . .
C27 C28 H28 120.3 . .
C29 C28 H28 120.3 . .
C28 C29 C30 119.1(12) . .
C28 C29 H29 120.4 . .
C30 C29 H29 120.4 . .
N25 C30 C29 119.9(11) . .
N25 C30 C31 116.8(10) . .
C29 C30 C31 123.2(11) . .
N36 C31 C32 119.4(11) . .
N36 C31 C30 116.0(10) . .
C32 C31 C30 124.6(11) . .
C33 C32 C31 119.8(12) . .
C33 C32 H32 120.1 . .
C31 C32 H32 120.1 . .
C32 C33 C34 119.6(12) . .
C32 C33 H33 120.2 . .
C34 C33 H33 120.2 . .
C35 C34 C33 119.6(12) . .
C35 C34 H34 120.2 . .
C33 C34 H34 120.2 . .
N36 C35 C34 121.7(12) . .
N36 C35 H35 119.1 . .
C34 C35 H35 119.1 . .
C35 N36 C31 119.8(10) . .
C35 N36 Ir1 124.8(8) . .
C31 N36 Ir1 115.5(8) . .
C42 N37 C50 112.5(10) . .
C42 N37 C38 108.7(10) . .
C50 N37 C38 107.9(10) . .
C42 N37 C46 109.4(9) . .
C50 N37 C46 107.1(9) . .
C38 N37 C46 111.3(10) . .
N37 C38 C39 116.2(10) . .
N37 C38 H38A 108.2 . .
C39 C38 H38A 108.2 . .
N37 C38 H38B 108.2 . .
C39 C38 H38B 108.2 . .
H38A C38 H38B 107.4 . .
C40 C39 C38 107.0(11) . .
C40 C39 H39A 110.3 . .
C38 C39 H39A 110.3 . .
C40 C39 H39B 110.3 . .
C38 C39 H39B 110.3 . .
H39A C39 H39B 108.6 . .
C41 C40 C39 111.3(12) . .
C41 C40 H40A 109.4 . .
C39 C40 H40A 109.4 . .
C41 C40 H40B 109.4 . .
C39 C40 H40B 109.4 . .
H40A C40 H40B 108.0 . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C43 C42 N37 116.3(11) . .
C43 C42 H42A 108.2 . .
N37 C42 H42A 108.2 . .
C43 C42 H42B 108.2 . .
N37 C42 H42B 108.2 . .
H42A C42 H42B 107.4 . .
C42 C43 C44 111.1(12) . .
C42 C43 H43A 109.4 . .
C44 C43 H43A 109.4 . .
C42 C43 H43B 109.4 . .
C44 C43 H43B 109.4 . .
H43A C43 H43B 108.0 . .
C43 C44 C45 112.9(14) . .
C43 C44 H44A 109.0 . .
C45 C44 H44A 109.0 . .
C43 C44 H44B 109.0 . .
C45 C44 H44B 109.0 . .
H44A C44 H44B 107.8 . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C47 C46 N37 113.7(11) . .
C47 C46 H46A 108.8 . .
N37 C46 H46A 108.8 . .
C47 C46 H46B 108.8 . .
N37 C46 H46B 108.8 . .
H46A C46 H46B 107.7 . .
C48B C47 C46 114.6(16) . .
C48A C47 C46 114.6(16) . .
C48A C47 H47A 108.6 . .
C46 C47 H47A 108.6 . .
C48A C47 H47B 108.6 . .
C46 C47 H47B 108.6 . .
H47A C47 H47B 107.6 . .
C49A C48A C47 103.8(18) . .
C49A C48A H48A 111.0 . .
C47 C48A H48A 111.0 . .
C49A C48A H48B 111.0 . .
C47 C48A H48B 111.0 . .
H48A C48A H48B 109.0 . .
C48A C49A H49A 109.5 . .
C48A C49A H49B 109.5 . .
H49A C49A H49B 109.5 . .
C48A C49A H49C 109.5 . .
H49A C49A H49C 109.5 . .
H49B C49A H49C 109.5 . .
C49B C48B C47 134(2) . .
C49B C48B H48C 103.7 . .
C47 C48B H48C 103.7 . .
C49B C48B H48D 103.7 . .
C47 C48B H48D 103.7 . .
H48C C48B H48D 105.4 . .
C48B C49B H49D 109.5 . .
C48B C49B H49E 109.5 . .
H49D C49B H49E 109.5 . .
C48B C49B H49F 109.5 . .
H49D C49B H49F 109.5 . .
H49E C49B H49F 109.5 . .
C51 C50 N37 116.2(12) . .
C51 C50 H50A 108.2 . .
N37 C50 H50A 108.2 . .
C51 C50 H50B 108.2 . .
N37 C50 H50B 108.2 . .
H50A C50 H50B 107.4 . .
C50 C51 C52 108.8(16) . .
C50 C51 H51A 109.9 . .
C52 C51 H51A 109.9 . .
C50 C51 H51B 109.9 . .
C52 C51 H51B 109.9 . .
H51A C51 H51B 108.3 . .
C53 C52 C51 115(2) . .
C53 C52 H52A 108.5 . .
C51 C52 H52A 108.5 . .
C53 C52 H52B 108.5 . .
C51 C52 H52B 108.5 . .
H52A C52 H52B 107.5 . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C1 2.025(12) .
Ir1 C24 2.030(13) .
Ir1 N13 2.033(10) .
Ir1 N12 2.058(10) .
Ir1 N36 2.149(10) .
Ir1 N25 2.167(9) .
Mo1 O1 1.690(8) .
Mo1 O2 1.743(9) .
Mo1 O3 1.952(8) .
Mo1 O4 1.958(8) .
Mo1 O5 2.103(7) .
Mo1 O5 2.402(7) 3_666
Mo1 Mo4 3.2032(13) .
Mo1 Mo2 3.2177(14) .
Mo2 O6 1.694(8) .
Mo2 O7 1.707(8) .
Mo2 O8 1.910(9) .
Mo2 O4 1.990(8) .
Mo2 O5 2.367(7) .
Mo2 O3 2.386(7) 3_666
Mo3 O10 1.709(10) .
Mo3 O9 1.710(10) .
Mo3 O8 1.918(9) .
Mo3 O11 1.939(8) .
Mo3 O2 2.268(9) 3_666
Mo3 O5 2.473(7) .
Mo4 O13 1.705(8) .
Mo4 O12 1.707(8) .
Mo4 O11 1.891(8) .
Mo4 O3 1.999(7) .
Mo4 O5 2.309(7) .
Mo4 O4 2.362(7) 3_666
O2 Mo3 2.268(9) 3_666
O3 Mo2 2.386(7) 3_666
O4 Mo4 2.362(7) 3_666
O5 Mo1 2.401(7) 3_666
C1 C2 1.398(18) .
C1 C6 1.428(16) .
C2 C3 1.38(2) .
C2 H2 0.9500 .
C3 C4 1.34(2) .
C3 H3 0.9500 .
C4 C5 1.40(2) .
C4 H4 0.9500 .
C5 C6 1.395(17) .
C5 H5 0.9500 .
C6 C7 1.447(17) .
C7 N12 1.353(15) .
C7 C8 1.403(17) .
C8 C9 1.41(2) .
C8 H8 0.9500 .
C9 C10 1.381(18) .
C9 H9 0.9500 .
C10 C11 1.384(18) .
C10 H10 0.9500 .
C11 N12 1.352(15) .
C11 H11 0.9500 .
N13 C18 1.360(15) .
N13 C14 1.362(17) .
C14 C15 1.405(19) .
C14 H14 0.9500 .
C15 C16 1.36(2) .
C15 H15 0.9500 .
C16 C17 1.34(2) .
C16 H16 0.9500 .
C17 C18 1.397(18) .
C17 H17 0.9500 .
C18 C19 1.469(19) .
C19 C24 1.391(18) .
C19 C20 1.424(16) .
C20 C21 1.39(2) .
C20 H20 0.9500 .
C21 C22 1.37(2) .
C21 H21 0.9500 .
C22 C23 1.388(18) .
C22 H22 0.9500 .
C23 C24 1.384(19) .
C23 H23 0.9500 .
N25 C26 1.361(14) .
N25 C30 1.368(15) .
C26 C27 1.331(17) .
C26 H26 0.9500 .
C27 C28 1.376(19) .
C27 H27 0.9500 .
C28 C29 1.378(18) .
C28 H28 0.9500 .
C29 C30 1.402(16) .
C29 H29 0.9500 .
C30 C31 1.470(17) .
C31 N36 1.370(14) .
C31 C32 1.400(17) .
C32 C33 1.355(19) .
C32 H32 0.9500 .
C33 C34 1.377(18) .
C33 H33 0.9500 .
C34 C35 1.366(17) .
C34 H34 0.9500 .
C35 N36 1.335(15) .
C35 H35 0.9500 .
N37 C42 1.510(16) .
N37 C50 1.518(14) .
N37 C38 1.520(17) .
N37 C46 1.526(15) .
C38 C39 1.541(19) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.528(18) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.501(19) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 C43 1.487(18) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.504(19) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.52(2) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 C47 1.509(19) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48B 1.50(3) .
C47 C48A 1.50(3) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48A C49A 1.48(4) .
C48A H48A 0.9900 .
C48A H48B 0.9900 .
C49A H49A 0.9800 .
C49A H49B 0.9800 .
C49A H49C 0.9800 .
C48B C49B 1.42(3) .
C48B H48C 0.9900 .
C48B H48D 0.9900 .
C49B H49D 0.9800 .
C49B H49E 0.9800 .
C49B H49F 0.9800 .
C50 C51 1.503(19) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C52 1.58(3) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C53 1.40(3) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
