#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:45:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179422 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/19/4331980.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4331980
loop_
_publ_author_name
'Landry, Victoria K.'
'Melnick, Jonathan G.'
'Buccella, Daniela'
'Pang, Keliang'
'Ulichny, Joseph C.'
'Parkin, Gerard'
_publ_section_title
;
 Synthesis and Structural Characterization of
 [κ3-B,S,S-B(mimR)3]Ir(CO)(PPh3)H (R = But, Ph) and
 [κ4-B(mimBut)3]M(PPh3)Cl (M = Rh, Ir):  Analysis of the Bonding
 in Metal Borane Compounds
;
_journal_issue                   6
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2588
_journal_page_last               2597
_journal_paper_doi               10.1021/ic051975t
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C44 H55 B Ir N8 O P S3'
_chemical_formula_weight         1042.12
_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                99.3790(10)
_cell_angle_beta                 97.0000(10)
_cell_angle_gamma                103.3660(10)
_cell_formula_units_Z            2
_cell_length_a                   11.2473(6)
_cell_length_b                   14.3006(8)
_cell_length_c                   16.4230(10)
_cell_measurement_reflns_used    13150
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      28.284
_cell_measurement_theta_min      2.434
_cell_volume                     2500.4(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 0.879
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0151
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17082
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    2.867
_exptl_absorpt_correction_T_max  0.5343
_exptl_absorpt_correction_T_min  0.4336
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.182
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.00146(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         10916
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0472P)²+2.4667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0833
_reflns_number_gt                10070
_reflns_number_total             10916
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051975tsup1.cif
_cod_data_source_block           irvs20
_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4331980
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
Ir Ir 0.941054(11) 0.693967(9) 0.218806(8) 0.03301(6) Uani 1 1 d . . .
H H 1.040(4) 0.764(4) 0.285(3) 0.057(12) Uiso 1 1 d . . .
S1 S 1.12500(10) 0.65304(9) 0.17982(7) 0.0519(2) Uani 1 1 d . . .
S2 S 0.79961(11) 0.55399(7) 0.11917(6) 0.0517(2) Uani 1 1 d . . .
S3 S 1.12438(12) 0.76090(11) 0.46143(10) 0.0762(4) Uani 1 1 d . . .
P P 0.95331(8) 0.80450(6) 0.12281(6) 0.03443(17) Uani 1 1 d . . .
O O 0.7571(4) 0.7625(3) 0.3122(3) 0.0837(12) Uani 1 1 d . . .
N11 N 1.0820(3) 0.5729(2) 0.31334(19) 0.0405(6) Uani 1 1 d . . .
N12 N 1.2654(3) 0.5679(3) 0.2824(2) 0.0490(8) Uani 1 1 d . . .
N21 N 0.8587(3) 0.4899(2) 0.26001(19) 0.0406(6) Uani 1 1 d . . .
N22 N 0.7238(3) 0.3750(2) 0.1661(2) 0.0448(7) Uani 1 1 d . . .
N31 N 0.9147(3) 0.6193(2) 0.39157(18) 0.0386(6) Uani 1 1 d . . .
N32 N 0.8947(4) 0.7087(3) 0.5089(2) 0.0514(8) Uani 1 1 d . . .
B B 0.9505(4) 0.5920(3) 0.3031(2) 0.0362(8) Uani 1 1 d . . .
C1 C 0.8245(4) 0.7339(3) 0.2731(3) 0.0525(10) Uani 1 1 d . . .
C11 C 1.1610(3) 0.5969(3) 0.2607(2) 0.0415(8) Uani 1 1 d . . .
C12 C 1.1374(4) 0.5265(3) 0.3694(3) 0.0499(9) Uani 1 1 d . . .
H12A H 1.1022 0.5011 0.4129 0.060 Uiso 1 1 calc R . .
C13 C 1.2496(4) 0.5239(3) 0.3512(3) 0.0541(10) Uani 1 1 d . . .
H13A H 1.3073 0.4973 0.3798 0.065 Uiso 1 1 calc R . .
C14 C 1.3809(4) 0.5855(5) 0.2430(4) 0.0739(15) Uani 1 1 d . . .
C15 C 1.4343(6) 0.6961(6) 0.2556(7) 0.128(3) Uani 1 1 d . . .
H15A H 1.3744 0.7248 0.2281 0.191 Uiso 1 1 calc R . .
H15B H 1.5098 0.7094 0.2318 0.191 Uiso 1 1 calc R . .
H15C H 1.4525 0.7244 0.3150 0.191 Uiso 1 1 calc R . .
C16 C 1.3483(6) 0.5387(6) 0.1511(4) 0.096(2) Uani 1 1 d . . .
H16A H 1.3154 0.4685 0.1449 0.144 Uiso 1 1 calc R . .
H16B H 1.4220 0.5515 0.1253 0.144 Uiso 1 1 calc R . .
H16C H 1.2864 0.5661 0.1240 0.144 Uiso 1 1 calc R . .
C17 C 1.4749(5) 0.5406(6) 0.2856(4) 0.097(2) Uani 1 1 d . . .
H17A H 1.4427 0.4700 0.2751 0.146 Uiso 1 1 calc R . .
H17B H 1.4903 0.5664 0.3454 0.146 Uiso 1 1 calc R . .
H17C H 1.5516 0.5568 0.2635 0.146 Uiso 1 1 calc R . .
C21 C 0.7917(3) 0.4702(2) 0.1831(2) 0.0384(7) Uani 1 1 d . . .
C22 C 0.8346(5) 0.4039(3) 0.2915(3) 0.0563(10) Uani 1 1 d . . .
H22A H 0.8701 0.3964 0.3441 0.068 Uiso 1 1 calc R . .
C23 C 0.7532(5) 0.3343(3) 0.2348(3) 0.0572(11) Uani 1 1 d . . .
H23A H 0.7212 0.2692 0.2402 0.069 Uiso 1 1 calc R . .
C24 C 0.6372(4) 0.3206(3) 0.0870(3) 0.0499(9) Uani 1 1 d . . .
C25 C 0.5381(5) 0.3758(4) 0.0683(4) 0.0811(17) Uani 1 1 d . . .
H25A H 0.5777 0.4406 0.0601 0.122 Uiso 1 1 calc R . .
H25B H 0.4933 0.3817 0.1150 0.122 Uiso 1 1 calc R . .
H25C H 0.4807 0.3398 0.0180 0.122 Uiso 1 1 calc R . .
C26 C 0.5751(6) 0.2180(4) 0.0985(4) 0.0851(18) Uani 1 1 d . . .
H26A H 0.6376 0.1829 0.1094 0.128 Uiso 1 1 calc R . .
H26B H 0.5175 0.1830 0.0480 0.128 Uiso 1 1 calc R . .
H26C H 0.5305 0.2229 0.1453 0.128 Uiso 1 1 calc R . .
C27 C 0.7098(5) 0.3123(4) 0.0164(3) 0.0733(14) Uani 1 1 d . . .
H27A H 0.7716 0.2771 0.0291 0.110 Uiso 1 1 calc R . .
H27B H 0.7506 0.3774 0.0094 0.110 Uiso 1 1 calc R . .
H27C H 0.6542 0.2772 -0.0348 0.110 Uiso 1 1 calc R . .
C31 C 0.9770(4) 0.6957(3) 0.4545(2) 0.0460(8) Uani 1 1 d . . .
C32 C 0.7960(4) 0.5853(3) 0.4083(3) 0.0514(9) Uani 1 1 d . . .
H32A H 0.7343 0.5324 0.3749 0.062 Uiso 1 1 calc R . .
C33 C 0.7835(4) 0.6394(4) 0.4787(3) 0.0588(11) Uani 1 1 d . . .
H33A H 0.7119 0.6319 0.5037 0.071 Uiso 1 1 calc R . .
C34 C 0.9152(6) 0.7910(4) 0.5826(3) 0.0696(14) Uani 1 1 d . . .
C35 C 0.7971(7) 0.7756(5) 0.6237(4) 0.096(2) Uani 1 1 d . . .
H35A H 0.7841 0.7142 0.6434 0.144 Uiso 1 1 calc R . .
H35B H 0.7261 0.7737 0.5830 0.144 Uiso 1 1 calc R . .
H35C H 0.8072 0.8293 0.6707 0.144 Uiso 1 1 calc R . .
C36 C 0.9361(7) 0.8874(4) 0.5507(4) 0.094(2) Uani 1 1 d . . .
H36A H 1.0095 0.8961 0.5244 0.141 Uiso 1 1 calc R . .
H36B H 0.9471 0.9416 0.5972 0.141 Uiso 1 1 calc R . .
H36C H 0.8648 0.8855 0.5101 0.141 Uiso 1 1 calc R . .
C37 C 1.0227(7) 0.7880(5) 0.6465(3) 0.096(2) Uani 1 1 d . . .
H37A H 1.0042 0.7261 0.6653 0.143 Uiso 1 1 calc R . .
H37B H 1.0356 0.8416 0.6940 0.143 Uiso 1 1 calc R . .
H37C H 1.0970 0.7945 0.6213 0.143 Uiso 1 1 calc R . .
C41 C 1.1033(3) 0.8953(2) 0.1384(3) 0.0415(8) Uani 1 1 d . . .
C42 C 1.1617(5) 0.9212(4) 0.0731(3) 0.0618(11) Uani 1 1 d . . .
H42A H 1.1238 0.8926 0.0176 0.074 Uiso 1 1 calc R . .
C43 C 1.2760(5) 0.9894(4) 0.0890(4) 0.0788(16) Uani 1 1 d . . .
H43A H 1.3157 1.0057 0.0442 0.095 Uiso 1 1 calc R . .
C44 C 1.3310(4) 1.0328(4) 0.1692(4) 0.0737(15) Uani 1 1 d . . .
H44A H 1.4083 1.0791 0.1796 0.088 Uiso 1 1 calc R . .
C45 C 1.2740(5) 1.0091(4) 0.2338(4) 0.0757(15) Uani 1 1 d . . .
H45A H 1.3112 1.0398 0.2890 0.091 Uiso 1 1 calc R . .
C46 C 1.1603(4) 0.9391(4) 0.2188(3) 0.0645(12) Uani 1 1 d . . .
H46A H 1.1224 0.9219 0.2641 0.077 Uiso 1 1 calc R . .
C51 C 0.9254(4) 0.7540(3) 0.0102(2) 0.0419(8) Uani 1 1 d . . .
C52 C 0.9642(4) 0.6703(3) -0.0174(3) 0.0494(9) Uani 1 1 d . . .
H52A H 0.9970 0.6378 0.0218 0.059 Uiso 1 1 calc R . .
C53 C 0.9547(5) 0.6345(4) -0.1025(3) 0.0646(12) Uani 1 1 d . . .
H53A H 0.9827 0.5789 -0.1208 0.078 Uiso 1 1 calc R . .
C54 C 0.9043(6) 0.6807(4) -0.1596(3) 0.0750(15) Uani 1 1 d . . .
H54A H 0.8981 0.6567 -0.2172 0.090 Uiso 1 1 calc R . .
C55 C 0.8632(6) 0.7616(4) -0.1333(3) 0.0789(16) Uani 1 1 d . . .
H55A H 0.8270 0.7917 -0.1729 0.095 Uiso 1 1 calc R . .
C56 C 0.8745(5) 0.7992(4) -0.0487(3) 0.0633(12) Uani 1 1 d . . .
H56A H 0.8475 0.8556 -0.0312 0.076 Uiso 1 1 calc R . .
C61 C 0.8416(3) 0.8796(3) 0.1303(2) 0.0378(7) Uani 1 1 d . . .
C62 C 0.7181(4) 0.8315(3) 0.1248(3) 0.0510(9) Uani 1 1 d . . .
H62A H 0.6946 0.7628 0.1175 0.061 Uiso 1 1 calc R . .
C63 C 0.6292(4) 0.8833(4) 0.1298(3) 0.0636(12) Uani 1 1 d . . .
H63A H 0.5458 0.8501 0.1267 0.076 Uiso 1 1 calc R . .
C64 C 0.6627(5) 0.9838(4) 0.1392(3) 0.0684(13) Uani 1 1 d . . .
H64A H 0.6018 1.0190 0.1420 0.082 Uiso 1 1 calc R . .
C65 C 0.7835(5) 1.0326(3) 0.1447(3) 0.0650(12) Uani 1 1 d . . .
H65A H 0.8058 1.1013 0.1514 0.078 Uiso 1 1 calc R . .
C66 C 0.8745(4) 0.9807(3) 0.1403(3) 0.0509(9) Uani 1 1 d . . .
H66A H 0.9579 1.0145 0.1441 0.061 Uiso 1 1 calc R . .
N1S N 0.6090(9) 1.1184(7) 0.3092(6) 0.163(3) Uiso 1 1 d D . .
C11S C 0.6519(10) 1.0625(8) 0.3362(7) 0.138(3) Uiso 1 1 d D . .
C12S C 0.7090(12) 0.9908(9) 0.3681(9) 0.191(5) Uiso 1 1 d D . .
H12B H 0.7956 1.0214 0.3908 0.287 Uiso 1 1 calc R . .
H12C H 0.7027 0.9361 0.3228 0.287 Uiso 1 1 calc R . .
H12D H 0.6666 0.9673 0.4117 0.287 Uiso 1 1 calc R . .
N2S N 0.5060(10) 1.4606(7) 0.4736(7) 0.088(3) Uiso 0.50 1 d PD . 1
C21S C 0.5446(10) 1.3946(7) 0.4592(7) 0.070(3) Uiso 0.50 1 d PD A 1
C22S C 0.5946(10) 1.3110(7) 0.4425(7) 0.070(3) Uiso 0.50 1 d PD A 1
H22B H 0.6844 1.3325 0.4523 0.105 Uiso 0.50 1 calc PR A 1
H22C H 0.5653 1.2776 0.3847 0.105 Uiso 0.50 1 calc PR A 1
H22D H 0.5679 1.2665 0.4792 0.105 Uiso 0.50 1 calc PR A 1
N2' N 0.6007(17) 0.9213(12) 0.5196(11) 0.153(6) Uiso 0.50 1 d PD B 2
C21' C 0.631(2) 0.9972(13) 0.5625(13) 0.150(7) Uiso 0.50 1 d PD B 2
C22' C 0.6372(17) 1.0964(11) 0.6092(11) 0.126(6) Uiso 0.50 1 d PD B 2
H32B H 0.5851 1.1269 0.5764 0.189 Uiso 0.50 1 calc PR B 2
H32C H 0.7222 1.1360 0.6198 0.189 Uiso 0.50 1 calc PR B 2
H32D H 0.6084 1.0913 0.6620 0.189 Uiso 0.50 1 calc PR B 2
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'
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'
S S 0.1246 0.1234 '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
H Ir C1 88.9(17) .
H Ir B 84.1(18) .
C1 Ir B 88.56(17) .
H Ir P 93.8(18) .
C1 Ir P 97.53(13) .
B Ir P 173.51(10) .
H Ir S1 78.8(17) .
C1 Ir S1 166.27(15) .
B Ir S1 84.13(11) .
P Ir S1 89.46(3) .
H Ir S2 168.4(18) .
C1 Ir S2 97.17(15) .
B Ir S2 86.26(11) .
P Ir S2 95.15(3) .
S1 Ir S2 93.94(4) .
C11 S1 Ir 98.86(13) .
C21 S2 Ir 97.51(13) .
C51 P C61 101.70(17) .
C51 P C41 102.93(18) .
C61 P C41 103.59(16) .
C51 P Ir 118.92(12) .
C61 P Ir 113.51(12) .
C41 P Ir 114.26(13) .
C11 N11 C12 107.6(3) .
C11 N11 B 121.9(3) .
C12 N11 B 130.5(3) .
C11 N12 C13 107.5(3) .
C11 N12 C14 126.6(4) .
C13 N12 C14 125.8(3) .
C21 N21 C22 107.4(3) .
C21 N21 B 124.8(3) .
C22 N21 B 127.8(3) .
C21 N22 C23 107.4(3) .
C21 N22 C24 127.5(3) .
C23 N22 C24 125.1(3) .
C31 N31 C32 108.2(3) .
C31 N31 B 127.1(3) .
C32 N31 B 122.5(3) .
C33 N32 C31 108.7(3) .
C33 N32 C34 124.5(4) .
C31 N32 C34 126.4(4) .
N11 B N31 109.5(3) .
N11 B N21 105.4(3) .
N31 B N21 106.1(3) .
N11 B Ir 109.7(2) .
N31 B Ir 117.2(2) .
N21 B Ir 108.2(2) .
O C1 Ir 175.2(5) .
N11 C11 N12 109.0(3) .
N11 C11 S1 122.0(3) .
N12 C11 S1 129.0(3) .
C13 C12 N11 108.5(4) .
C12 C13 N12 107.5(3) .
N12 C14 C16 109.3(4) .
N12 C14 C17 109.5(4) .
C16 C14 C17 109.4(5) .
N12 C14 C15 107.9(5) .
C16 C14 C15 111.2(6) .
C17 C14 C15 109.4(6) .
N21 C21 N22 108.8(3) .
N21 C21 S2 123.0(3) .
N22 C21 S2 128.1(3) .
C23 C22 N21 108.7(4) .
C22 C23 N22 107.7(3) .
N22 C24 C27 109.2(4) .
N22 C24 C26 109.1(4) .
C27 C24 C26 109.1(4) .
N22 C24 C25 109.3(4) .
C27 C24 C25 110.5(5) .
C26 C24 C25 109.6(4) .
N31 C31 N32 106.4(3) .
N31 C31 S3 125.5(3) .
N32 C31 S3 128.1(3) .
C33 C32 N31 109.1(4) .
C32 C33 N32 107.7(4) .
N32 C34 C37 109.9(4) .
N32 C34 C36 108.1(4) .
C37 C34 C36 112.8(6) .
N32 C34 C35 108.0(5) .
C37 C34 C35 108.0(5) .
C36 C34 C35 109.9(5) .
C46 C41 C42 118.5(4) .
C46 C41 P 118.4(3) .
C42 C41 P 123.1(3) .
C41 C42 C43 120.4(5) .
C44 C43 C42 120.5(5) .
C45 C44 C43 119.8(5) .
C44 C45 C46 120.3(5) .
C41 C46 C45 120.5(5) .
C56 C51 C52 118.8(4) .
C56 C51 P 122.5(3) .
C52 C51 P 118.5(3) .
C53 C52 C51 120.4(4) .
C54 C53 C52 119.7(4) .
C55 C54 C53 120.4(4) .
C54 C55 C56 120.5(5) .
C55 C56 C51 120.2(4) .
C66 C61 C62 118.9(3) .
C66 C61 P 123.5(3) .
C62 C61 P 117.6(3) .
C63 C62 C61 120.7(4) .
C64 C63 C62 119.9(4) .
C65 C64 C63 120.4(4) .
C64 C65 C66 120.1(4) .
C61 C66 C65 119.9(4) .
N1S C11S C12S 177.9(14) .
C21S N2S N2S 151.8(16) 2_686
N2S C21S C22S 178.9(13) .
N2' C21' C22' 165(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir H 1.51(5) .
Ir C1 1.818(4) .
Ir B 2.178(4) .
Ir P 2.4016(9) .
Ir S1 2.4070(10) .
Ir S2 2.4578(10) .
S1 C11 1.715(4) .
S2 C21 1.711(4) .
S3 C31 1.684(4) .
P C51 1.833(4) .
P C61 1.834(3) .
P C41 1.836(4) .
O C1 1.153(5) .
N11 C11 1.341(5) .
N11 C12 1.389(5) .
N11 B 1.560(5) .
N12 C11 1.359(5) .
N12 C13 1.391(5) .
N12 C14 1.510(6) .
N21 C21 1.341(5) .
N21 C22 1.393(5) .
N21 B 1.577(5) .
N22 C21 1.363(4) .
N22 C23 1.391(5) .
N22 C24 1.500(5) .
N31 C31 1.362(5) .
N31 C32 1.389(5) .
N31 B 1.567(5) .
N32 C33 1.381(6) .
N32 C31 1.384(5) .
N32 C34 1.499(6) .
C12 C13 1.339(6) .
C14 C16 1.511(9) .
C14 C17 1.516(7) .
C14 C15 1.526(9) .
C22 C23 1.329(6) .
C24 C27 1.502(7) .
C24 C26 1.524(6) .
C24 C25 1.537(7) .
C32 C33 1.325(6) .
C34 C37 1.515(8) .
C34 C36 1.531(8) .
C34 C35 1.550(9) .
C41 C46 1.374(6) .
C41 C42 1.381(6) .
C42 C43 1.388(7) .
C43 C44 1.363(9) .
C44 C45 1.355(8) .
C45 C46 1.395(6) .
C51 C56 1.388(6) .
C51 C52 1.393(5) .
C52 C53 1.390(6) .
C53 C54 1.373(7) .
C54 C55 1.368(8) .
C55 C56 1.385(7) .
C61 C66 1.384(5) .
C61 C62 1.386(5) .
C62 C63 1.377(6) .
C63 C64 1.376(7) .
C64 C65 1.361(7) .
C65 C66 1.398(6) .
N1S C11S 1.145(7) .
C11S C12S 1.461(7) .
N2S C21S 1.130(7) .
N2S N2S 1.349(17) 2_686
C21S C22S 1.436(7) .
N2' C21' 1.146(8) .
C21' C22' 1.480(8) .
