#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:13:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179744 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/40/7004081.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_7004081
loop_
_publ_author_name
'Xiao, Xu-Qiong'
'Lin, Yue-Jian'
'Jin, Guo-Xin'
_publ_section_title
;
 Approaches to trinuclear half-sandwich carbene complexes containing
 1,2-dicarba-closo-dodecaboranes
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              2615
_journal_page_last               2619
_journal_paper_doi               10.1039/b802458h
_journal_year                    2008
_chemical_formula_sum            'C54 H102 B30 Ir3 N7 S6'
_chemical_formula_weight         1942.69
_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                110.786(4)
_cell_angle_beta                 99.887(4)
_cell_angle_gamma                111.719(4)
_cell_formula_units_Z            2
_cell_length_a                   16.643(5)
_cell_length_b                   17.146(5)
_cell_length_c                   19.270(5)
_cell_measurement_reflns_used    978
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.105
_cell_measurement_theta_min      2.330
_cell_volume                     4476(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      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0524
_diffrn_reflns_av_sigmaI/netI    0.1436
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19005
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.41
_diffrn_standards_decay_%        6.72
_exptl_absorpt_coefficient_mu    4.625
_exptl_absorpt_correction_T_max  0.4581
_exptl_absorpt_correction_T_min  0.4581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.870
_refine_diff_density_min         -1.846
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     948
_refine_ls_number_reflns         15619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.895
_refine_ls_R_factor_all          0.1243
_refine_ls_R_factor_gt           0.0656
_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)+(0.0682P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1626
_reflns_number_gt                8393
_reflns_number_total             15619
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802458h.txt
_cod_data_source_block           f70511a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004081
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 1.21834(3) 0.26498(4) 0.36138(3) 0.04814(16) Uani 1 1 d . . .
Ir2 Ir 0.66694(4) 0.03789(3) 0.37027(3) 0.05157(17) Uani 1 1 d . . .
Ir3 Ir 0.78360(4) 0.31742(4) 0.04354(3) 0.05430(17) Uani 1 1 d . . .
S1 S 1.1380(2) 0.3041(2) 0.27691(19) 0.0510(8) Uani 1 1 d . . .
S2 S 1.3602(2) 0.3794(3) 0.3709(2) 0.0633(10) Uani 1 1 d . . .
S3 S 0.8311(2) 0.1206(2) 0.42404(18) 0.0528(8) Uani 1 1 d . . .
S4 S 0.6681(3) 0.0362(3) 0.4934(2) 0.0688(11) Uani 1 1 d . . .
S5 S 0.7536(2) 0.3926(2) 0.15703(19) 0.0601(9) Uani 1 1 d . . .
S6 S 0.6256(2) 0.2033(3) -0.01747(19) 0.0695(11) Uani 1 1 d . . .
N1 N 0.9209(6) 0.3353(6) 0.3471(5) 0.040(2) Uani 1 1 d . . .
N2 N 1.1379(7) 0.3638(7) 0.4725(6) 0.048(3) Uani 1 1 d . . .
N3 N 1.2813(7) 0.4130(8) 0.5317(6) 0.063(3) Uani 1 1 d . . .
N4 N 0.7019(7) 0.2322(7) 0.3863(5) 0.045(2) Uani 1 1 d . . .
N5 N 0.6000(7) 0.1841(8) 0.4366(6) 0.051(3) Uani 1 1 d . . .
N6 N 0.8701(7) 0.2626(7) 0.1617(6) 0.052(3) Uani 1 1 d . . .
N7 N 0.7880(8) 0.1428(8) 0.0481(6) 0.064(3) Uani 1 1 d . . .
B1 B 1.2789(10) 0.5068(11) 0.3610(9) 0.055(4) Uani 1 1 d . . .
H1 H 1.2650 0.5168 0.4165 0.066 Uiso 1 1 calc R . .
B2 B 1.2041(10) 0.4974(9) 0.2800(9) 0.052(4) Uani 1 1 d . . .
H2 H 1.1402 0.5010 0.2831 0.063 Uiso 1 1 calc R . .
B3 B 1.2076(11) 0.4203(11) 0.1924(10) 0.060(4) Uani 1 1 d . . .
H3 H 1.1463 0.3725 0.1383 0.072 Uiso 1 1 calc R . .
B4 B 1.2894(11) 0.3898(12) 0.2198(9) 0.058(4) Uani 1 1 d . . .
H4 H 1.2809 0.3197 0.1821 0.070 Uiso 1 1 calc R . .
B5 B 1.3982(11) 0.4832(11) 0.2696(10) 0.061(4) Uani 1 1 d . . .
H5 H 1.4614 0.4779 0.2665 0.073 Uiso 1 1 calc R . .
B6 B 1.3922(11) 0.5573(11) 0.3582(11) 0.067(5) Uani 1 1 d . . .
H6 H 1.4527 0.6003 0.4132 0.081 Uiso 1 1 calc R . .
B7 B 1.3107(13) 0.5985(13) 0.3294(14) 0.091(7) Uani 1 1 d . . .
H7 H 1.3189 0.6692 0.3644 0.110 Uiso 1 1 calc R . .
B8 B 1.2647(13) 0.5436(13) 0.2269(11) 0.075(5) Uani 1 1 d . . .
H8 H 1.2410 0.5775 0.1950 0.091 Uiso 1 1 calc R . .
B9 B 1.3205(12) 0.4739(12) 0.1885(10) 0.067(5) Uani 1 1 d . . .
H9 H 1.3340 0.4635 0.1328 0.080 Uiso 1 1 calc R . .
B10 B 1.3825(13) 0.5824(14) 0.2757(12) 0.085(6) Uani 1 1 d . . .
H10 H 1.4376 0.6441 0.2772 0.102 Uiso 1 1 calc R . .
B11 B 0.8226(11) 0.2297(10) 0.5791(8) 0.053(4) Uani 1 1 d . . .
H11 H 0.7820 0.2565 0.5524 0.063 Uiso 1 1 calc R . .
B12 B 0.9402(11) 0.2686(13) 0.5925(10) 0.076(5) Uani 1 1 d . . .
H12 H 0.9768 0.3214 0.5741 0.091 Uiso 1 1 calc R . .
B13 B 0.9672(12) 0.1774(15) 0.5835(11) 0.086(6) Uani 1 1 d . . .
H13 H 1.0224 0.1716 0.5612 0.104 Uiso 1 1 calc R . .
B14 B 0.8654(14) 0.0811(14) 0.5621(10) 0.081(6) Uani 1 1 d . . .
H14 H 0.8526 0.0095 0.5235 0.097 Uiso 1 1 calc R . .
B15 B 0.8236(14) 0.1031(15) 0.6415(9) 0.084(6) Uani 1 1 d . . .
H15 H 0.7834 0.0478 0.6561 0.101 Uiso 1 1 calc R . .
B16 B 0.8025(12) 0.1982(13) 0.6539(9) 0.075(5) Uani 1 1 d . . .
H16 H 0.7479 0.2044 0.6769 0.089 Uiso 1 1 calc R . .
B17 B 0.9071(13) 0.3003(16) 0.6804(10) 0.089(7) Uani 1 1 d . . .
H17 H 0.9223 0.3725 0.7202 0.107 Uiso 1 1 calc R . .
B18 B 0.9882(13) 0.2614(17) 0.6766(10) 0.096(7) Uani 1 1 d . . .
H18 H 1.0598 0.3121 0.7164 0.115 Uiso 1 1 calc R . .
B19 B 0.9419(17) 0.1431(18) 0.6544(11) 0.107(8) Uani 1 1 d . . .
H19 H 0.9800 0.1126 0.6784 0.129 Uiso 1 1 calc R . .
B20 B 0.9085(14) 0.2207(16) 0.7142(10) 0.093(7) Uani 1 1 d . . .
H20 H 0.9261 0.2424 0.7781 0.111 Uiso 1 1 calc R . .
B21 B 0.5516(11) 0.3273(11) 0.0722(10) 0.062(5) Uani 1 1 d . . .
H21 H 0.5671 0.3722 0.0423 0.075 Uiso 1 1 calc R . .
B22 B 0.5717(13) 0.3768(12) 0.1770(9) 0.068(5) Uani 1 1 d . . .
H22 H 0.6014 0.4531 0.2151 0.081 Uiso 1 1 calc R . .
B23 B 0.5951(15) 0.3027(13) 0.2101(10) 0.081(6) Uani 1 1 d . . .
H23 H 0.6399 0.3314 0.2715 0.098 Uiso 1 1 calc R . .
B24 B 0.5990(13) 0.2126(11) 0.1316(9) 0.065(5) Uani 1 1 d . . .
H24 H 0.6459 0.1830 0.1409 0.078 Uiso 1 1 calc R . .
B25 B 0.4895(12) 0.1445(13) 0.0612(12) 0.078(5) Uani 1 1 d . . .
H25 H 0.4631 0.0687 0.0230 0.093 Uiso 1 1 calc R . .
B26 B 0.4641(12) 0.2188(12) 0.0250(11) 0.077(5) Uani 1 1 d . . .
H26 H 0.4216 0.1911 -0.0369 0.093 Uiso 1 1 calc R . .
B27 B 0.4595(12) 0.3067(13) 0.1029(11) 0.078(6) Uani 1 1 d . . .
H27 H 0.4127 0.3360 0.0920 0.094 Uiso 1 1 calc R . .
B28 B 0.4870(15) 0.2942(12) 0.1918(11) 0.086(7) Uani 1 1 d . . .
H28 H 0.4603 0.3170 0.2395 0.103 Uiso 1 1 calc R . .
B29 B 0.5013(14) 0.1906(13) 0.1615(12) 0.085(6) Uani 1 1 d . . .
H29 H 0.4822 0.1438 0.1894 0.102 Uiso 1 1 calc R . .
B30 B 0.4172(14) 0.1932(12) 0.0991(12) 0.088(7) Uani 1 1 d . . .
H30 H 0.3437 0.1492 0.0867 0.106 Uiso 1 1 calc R . .
C1 C 1.2210(7) 0.4047(7) 0.2762(6) 0.038(3) Uani 1 1 d . . .
C2 C 1.3327(8) 0.4408(8) 0.3208(7) 0.046(3) Uani 1 1 d . . .
C3 C 0.8630(10) 0.1586(9) 0.5286(7) 0.064(4) Uani 1 1 d . . .
C4 C 0.7811(9) 0.1170(9) 0.5628(7) 0.058(4) Uani 1 1 d . . .
C5 C 0.6343(9) 0.3209(9) 0.1380(7) 0.055(3) Uani 1 1 d . . .
C6 C 0.5705(8) 0.2295(9) 0.0518(7) 0.055(3) Uani 1 1 d . . .
C7 C 1.0181(7) 0.3847(7) 0.3977(7) 0.041(3) Uani 1 1 d . . .
H7A H 1.0284 0.4364 0.4466 0.050 Uiso 1 1 calc R . .
H7B H 1.0566 0.4108 0.3710 0.050 Uiso 1 1 calc R . .
C8 C 1.0437(7) 0.3158(8) 0.4161(7) 0.045(3) Uani 1 1 d . . .
H8A H 1.0009 0.2853 0.4379 0.054 Uiso 1 1 calc R . .
H8B H 1.0383 0.2673 0.3674 0.054 Uiso 1 1 calc R . .
C9 C 1.1566(9) 0.4237(9) 0.5507(7) 0.057(4) Uani 1 1 d . . .
H9A H 1.1163 0.4400 0.5730 0.068 Uiso 1 1 calc R . .
C10 C 1.2466(10) 0.4528(9) 0.5869(8) 0.066(4) Uani 1 1 d . . .
H10A H 1.2800 0.4933 0.6404 0.079 Uiso 1 1 calc R . .
C11 C 1.2130(8) 0.3542(8) 0.4586(7) 0.048(3) Uani 1 1 d . . .
C12 C 1.3789(10) 0.4331(12) 0.5556(8) 0.093(6) Uani 1 1 d . . .
H12A H 1.3837 0.3851 0.5681 0.139 Uiso 1 1 calc R . .
H12B H 1.4151 0.4935 0.6014 0.139 Uiso 1 1 calc R . .
H12C H 1.4012 0.4337 0.5130 0.139 Uiso 1 1 calc R . .
C13 C 0.8589(7) 0.3244(8) 0.3933(6) 0.041(3) Uani 1 1 d . . .
H13A H 0.8524 0.3813 0.4148 0.049 Uiso 1 1 calc R . .
H13B H 0.8862 0.3166 0.4375 0.049 Uiso 1 1 calc R . .
C14 C 0.7654(7) 0.2413(7) 0.3439(6) 0.039(3) Uani 1 1 d . . .
H14A H 0.7399 0.2474 0.2980 0.047 Uiso 1 1 calc R . .
H14B H 0.7718 0.1842 0.3249 0.047 Uiso 1 1 calc R . .
C15 C 0.6734(9) 0.3021(9) 0.4131(7) 0.055(3) Uani 1 1 d . . .
H15A H 0.6943 0.3592 0.4107 0.066 Uiso 1 1 calc R . .
C16 C 0.6094(9) 0.2675(10) 0.4426(8) 0.061(4) Uani 1 1 d . . .
H16A H 0.5764 0.2970 0.4640 0.073 Uiso 1 1 calc R . .
C17 C 0.6585(8) 0.1606(8) 0.4012(6) 0.047(3) Uani 1 1 d . . .
C18 C 0.5344(9) 0.1285(10) 0.4611(8) 0.076(4) Uani 1 1 d . . .
H18A H 0.4762 0.1271 0.4429 0.115 Uiso 1 1 calc R . .
H18B H 0.5563 0.1557 0.5179 0.115 Uiso 1 1 calc R . .
H18C H 0.5266 0.0653 0.4391 0.115 Uiso 1 1 calc R . .
C19 C 0.8997(8) 0.3812(8) 0.2996(7) 0.045(3) Uani 1 1 d . . .
H19A H 0.9314 0.4490 0.3328 0.054 Uiso 1 1 calc R . .
H19B H 0.8340 0.3610 0.2830 0.054 Uiso 1 1 calc R . .
C20 C 0.9277(7) 0.3593(8) 0.2266(7) 0.046(3) Uani 1 1 d . . .
H20A H 0.9261 0.4033 0.2064 0.055 Uiso 1 1 calc R . .
H20B H 0.9910 0.3702 0.2425 0.055 Uiso 1 1 calc R . .
C21 C 0.8734(10) 0.1867(11) 0.1673(8) 0.069(4) Uani 1 1 d . . .
H21A H 0.9049 0.1868 0.2121 0.083 Uiso 1 1 calc R . .
C22 C 0.8245(10) 0.1144(10) 0.0983(9) 0.064(4) Uani 1 1 d . . .
H22A H 0.8155 0.0533 0.0849 0.077 Uiso 1 1 calc R . .
C23 C 0.8140(8) 0.2361(9) 0.0858(7) 0.046(3) Uani 1 1 d . . .
C24 C 0.7356(11) 0.0826(10) -0.0351(8) 0.089(5) Uani 1 1 d . . .
H24A H 0.6717 0.0664 -0.0444 0.134 Uiso 1 1 calc R . .
H24B H 0.7420 0.0260 -0.0517 0.134 Uiso 1 1 calc R . .
H24C H 0.7581 0.1151 -0.0647 0.134 Uiso 1 1 calc R . .
C25 C 1.2519(10) 0.1680(10) 0.3951(10) 0.071(4) Uani 1 1 d . . .
C26 C 1.1562(12) 0.1424(10) 0.3815(12) 0.079(5) Uani 1 1 d . . .
C27 C 1.1129(12) 0.1159(10) 0.3024(11) 0.078(5) Uani 1 1 d . . .
C28 C 1.1792(13) 0.1207(10) 0.2663(10) 0.073(4) Uani 1 1 d . . .
C29 C 1.2631(12) 0.1547(10) 0.3222(11) 0.072(4) Uani 1 1 d . . .
C30 C 1.3259(14) 0.1900(14) 0.4681(12) 0.146(9) Uani 1 1 d . . .
H30A H 1.3353 0.1358 0.4592 0.219 Uiso 1 1 calc R . .
H30B H 1.3064 0.2057 0.5130 0.219 Uiso 1 1 calc R . .
H30C H 1.3826 0.2424 0.4781 0.219 Uiso 1 1 calc R . .
C31 C 1.1096(15) 0.1411(13) 0.4447(13) 0.138(8) Uani 1 1 d . . .
H31A H 1.0589 0.1543 0.4337 0.208 Uiso 1 1 calc R . .
H31B H 1.1538 0.1882 0.4963 0.208 Uiso 1 1 calc R . .
H31C H 1.0872 0.0800 0.4431 0.208 Uiso 1 1 calc R . .
C32 C 1.0139(11) 0.0768(10) 0.2625(13) 0.137(9) Uani 1 1 d . . .
H32A H 0.9917 0.0170 0.2173 0.206 Uiso 1 1 calc R . .
H32B H 1.0029 0.1194 0.2456 0.206 Uiso 1 1 calc R . .
H32C H 0.9821 0.0683 0.2985 0.206 Uiso 1 1 calc R . .
C33 C 1.1635(17) 0.0943(13) 0.1809(10) 0.150(9) Uani 1 1 d . . .
H33A H 1.2121 0.1417 0.1759 0.226 Uiso 1 1 calc R . .
H33B H 1.1053 0.0894 0.1565 0.226 Uiso 1 1 calc R . .
H33C H 1.1628 0.0346 0.1553 0.226 Uiso 1 1 calc R . .
C34 C 1.3516(13) 0.1622(14) 0.3066(12) 0.138(8) Uani 1 1 d . . .
H34A H 1.3708 0.1234 0.3232 0.206 Uiso 1 1 calc R . .
H34B H 1.3990 0.2267 0.3358 0.206 Uiso 1 1 calc R . .
H34C H 1.3408 0.1414 0.2510 0.206 Uiso 1 1 calc R . .
C35 C 0.6162(11) -0.1180(9) 0.3017(8) 0.072(4) Uani 1 1 d . . .
C36 C 0.5405(11) -0.0996(10) 0.3040(8) 0.066(4) Uani 1 1 d . . .
C37 C 0.5415(12) -0.0449(10) 0.2649(8) 0.084(5) Uani 1 1 d . . .
C38 C 0.6115(13) -0.0227(10) 0.2391(8) 0.082(5) Uani 1 1 d . . .
C39 C 0.6652(11) -0.0653(11) 0.2605(9) 0.084(6) Uani 1 1 d . . .
C40 C 0.6410(13) -0.1790(11) 0.3343(11) 0.123(8) Uani 1 1 d . . .
H40A H 0.7051 -0.1620 0.3437 0.185 Uiso 1 1 calc R . .
H40B H 0.6040 -0.2444 0.2966 0.185 Uiso 1 1 calc R . .
H40C H 0.6295 -0.1687 0.3831 0.185 Uiso 1 1 calc R . .
C41 C 0.4684(12) -0.1409(11) 0.3328(10) 0.109(6) Uani 1 1 d . . .
H41A H 0.4268 -0.1144 0.3308 0.163 Uiso 1 1 calc R . .
H41B H 0.4959 -0.1274 0.3865 0.163 Uiso 1 1 calc R . .
H41C H 0.4350 -0.2080 0.3001 0.163 Uiso 1 1 calc R . .
C42 C 0.4647(13) -0.0126(12) 0.2468(10) 0.137(9) Uani 1 1 d . . .
H42A H 0.4943 0.0532 0.2601 0.205 Uiso 1 1 calc R . .
H42B H 0.4263 -0.0228 0.2779 0.205 Uiso 1 1 calc R . .
H42C H 0.4275 -0.0489 0.1916 0.205 Uiso 1 1 calc R . .
C43 C 0.6278(16) 0.0241(11) 0.1837(8) 0.154(11) Uani 1 1 d . . .
H43A H 0.5740 -0.0097 0.1368 0.231 Uiso 1 1 calc R . .
H43B H 0.6799 0.0227 0.1694 0.231 Uiso 1 1 calc R . .
H43C H 0.6397 0.0884 0.2107 0.231 Uiso 1 1 calc R . .
C44 C 0.7466(14) -0.0697(14) 0.2390(12) 0.159(10) Uani 1 1 d . . .
H44A H 0.7255 -0.1171 0.1852 0.238 Uiso 1 1 calc R . .
H44B H 0.7788 -0.0855 0.2737 0.238 Uiso 1 1 calc R . .
H44C H 0.7874 -0.0095 0.2442 0.238 Uiso 1 1 calc R . .
C45 C 0.7994(12) 0.3127(13) -0.0693(8) 0.079(5) Uani 1 1 d . . .
C46 C 0.7765(17) 0.385(2) -0.0355(15) 0.121(9) Uani 1 1 d . . .
C47 C 0.844(2) 0.4499(17) 0.0310(16) 0.125(8) Uani 1 1 d . . .
C48 C 0.9116(13) 0.4201(16) 0.0475(11) 0.096(6) Uani 1 1 d . . .
C49 C 0.8835(11) 0.3367(14) -0.0152(11) 0.080(5) Uani 1 1 d . . .
C50 C 0.7480(17) 0.2367(17) -0.1495(10) 0.210(15) Uani 1 1 d . . .
H50A H 0.7715 0.2566 -0.1858 0.315 Uiso 1 1 calc R . .
H50B H 0.6839 0.2212 -0.1624 0.315 Uiso 1 1 calc R . .
H50C H 0.7547 0.1823 -0.1533 0.315 Uiso 1 1 calc R . .
C51 C 0.6824(17) 0.384(2) -0.0762(17) 0.248(19) Uani 1 1 d . . .
H51A H 0.6417 0.3729 -0.0471 0.372 Uiso 1 1 calc R . .
H51B H 0.6528 0.3348 -0.1299 0.372 Uiso 1 1 calc R . .
H51C H 0.6970 0.4438 -0.0759 0.372 Uiso 1 1 calc R . .
C52 C 0.853(3) 0.5488(17) 0.093(2) 0.30(2) Uani 1 1 d . . .
H52A H 0.9060 0.6006 0.0972 0.449 Uiso 1 1 calc R . .
H52B H 0.8597 0.5504 0.1443 0.449 Uiso 1 1 calc R . .
H52C H 0.7985 0.5538 0.0750 0.449 Uiso 1 1 calc R . .
C53 C 1.0057(13) 0.4858(15) 0.1129(10) 0.171(12) Uani 1 1 d . . .
H53A H 1.0446 0.4560 0.1071 0.257 Uiso 1 1 calc R . .
H53B H 0.9985 0.4991 0.1636 0.257 Uiso 1 1 calc R . .
H53C H 1.0334 0.5436 0.1094 0.257 Uiso 1 1 calc R . .
C54 C 0.9437(14) 0.2922(15) -0.0249(13) 0.143(8) Uani 1 1 d . . .
H54A H 0.9753 0.3075 -0.0592 0.214 Uiso 1 1 calc R . .
H54B H 0.9072 0.2249 -0.0477 0.214 Uiso 1 1 calc R . .
H54C H 0.9881 0.3150 0.0258 0.214 Uiso 1 1 calc R . .
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'
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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 Ir1 C26 94.7(5) . . ?
C11 Ir1 C25 105.4(6) . . ?
C26 Ir1 C25 38.3(5) . . ?
C11 Ir1 C27 118.8(6) . . ?
C26 Ir1 C27 37.1(6) . . ?
C25 Ir1 C27 62.9(6) . . ?
C11 Ir1 C29 141.0(6) . . ?
C26 Ir1 C29 61.9(5) . . ?
C25 Ir1 C29 36.9(5) . . ?
C27 Ir1 C29 61.5(6) . . ?
C11 Ir1 C28 154.2(6) . . ?
C26 Ir1 C28 60.7(6) . . ?
C25 Ir1 C28 60.9(6) . . ?
C27 Ir1 C28 36.5(6) . . ?
C29 Ir1 C28 35.7(5) . . ?
C11 Ir1 S1 93.4(3) . . ?
C26 Ir1 S1 125.0(5) . . ?
C25 Ir1 S1 154.7(4) . . ?
C27 Ir1 S1 93.4(4) . . ?
C29 Ir1 S1 125.4(5) . . ?
C28 Ir1 S1 95.0(5) . . ?
C11 Ir1 S2 93.6(4) . . ?
C26 Ir1 S2 143.7(5) . . ?
C25 Ir1 S2 105.6(4) . . ?
C27 Ir1 S2 147.2(5) . . ?
C29 Ir1 S2 90.5(4) . . ?
C28 Ir1 S2 110.8(5) . . ?
S1 Ir1 S2 89.61(11) . . ?
C17 Ir2 C37 94.7(6) . . ?
C17 Ir2 C36 120.3(5) . . ?
C37 Ir2 C36 36.9(5) . . ?
C17 Ir2 C39 134.1(7) . . ?
C37 Ir2 C39 60.6(7) . . ?
C36 Ir2 C39 63.4(6) . . ?
C17 Ir2 C38 99.6(6) . . ?
C37 Ir2 C38 34.9(6) . . ?
C36 Ir2 C38 62.0(5) . . ?
C39 Ir2 C38 37.9(6) . . ?
C17 Ir2 C35 155.5(6) . . ?
C37 Ir2 C35 61.2(6) . . ?
C36 Ir2 C35 36.9(5) . . ?
C39 Ir2 C35 39.7(6) . . ?
C38 Ir2 C35 63.9(6) . . ?
C17 Ir2 S4 94.5(3) . . ?
C37 Ir2 S4 122.4(5) . . ?
C36 Ir2 S4 91.9(4) . . ?
C39 Ir2 S4 131.2(6) . . ?
C38 Ir2 S4 153.9(4) . . ?
C35 Ir2 S4 95.2(4) . . ?
C17 Ir2 S3 91.9(3) . . ?
C37 Ir2 S3 148.0(5) . . ?
C36 Ir2 S3 147.7(4) . . ?
C39 Ir2 S3 92.9(4) . . ?
C38 Ir2 S3 113.1(5) . . ?
C35 Ir2 S3 110.9(5) . . ?
S4 Ir2 S3 88.08(12) . . ?
C23 Ir3 C49 97.1(6) . . ?
C23 Ir3 C48 107.6(7) . . ?
C49 Ir3 C48 36.2(6) . . ?
C23 Ir3 C45 120.7(7) . . ?
C49 Ir3 C45 37.6(6) . . ?
C48 Ir3 C45 61.5(6) . . ?
C23 Ir3 C46 157.0(8) . . ?
C49 Ir3 C46 61.8(8) . . ?
C48 Ir3 C46 61.5(7) . . ?
C45 Ir3 C46 36.7(7) . . ?
C23 Ir3 C47 144.4(9) . . ?
C49 Ir3 C47 60.6(7) . . ?
C48 Ir3 C47 37.9(7) . . ?
C45 Ir3 C47 59.1(7) . . ?
C46 Ir3 C47 34.1(7) . . ?
C23 Ir3 S5 92.2(3) . . ?
C49 Ir3 S5 143.2(5) . . ?
C48 Ir3 S5 107.2(6) . . ?
C45 Ir3 S5 146.9(6) . . ?
C46 Ir3 S5 110.1(8) . . ?
C47 Ir3 S5 92.3(6) . . ?
C23 Ir3 S6 91.2(3) . . ?
C49 Ir3 S6 125.7(5) . . ?
C48 Ir3 S6 154.0(4) . . ?
C45 Ir3 S6 93.7(4) . . ?
C46 Ir3 S6 94.4(7) . . ?
C47 Ir3 S6 124.2(9) . . ?
S5 Ir3 S6 89.43(12) . . ?
C1 S1 Ir1 107.0(4) . . ?
C2 S2 Ir1 106.9(4) . . ?
C3 S3 Ir2 106.8(5) . . ?
C4 S4 Ir2 107.3(4) . . ?
C5 S5 Ir3 106.0(4) . . ?
C6 S6 Ir3 107.6(4) . . ?
C7 N1 C13 111.8(8) . . ?
C7 N1 C19 112.8(9) . . ?
C13 N1 C19 109.8(8) . . ?
C11 N2 C9 113.6(10) . . ?
C11 N2 C8 127.6(10) . . ?
C9 N2 C8 118.8(11) . . ?
C11 N3 C10 110.5(11) . . ?
C11 N3 C12 128.8(12) . . ?
C10 N3 C12 120.6(11) . . ?
C17 N4 C15 111.4(11) . . ?
C17 N4 C14 128.4(10) . . ?
C15 N4 C14 120.1(10) . . ?
C16 N5 C17 109.9(11) . . ?
C16 N5 C18 122.9(12) . . ?
C17 N5 C18 127.1(12) . . ?
C21 N6 C23 111.0(11) . . ?
C21 N6 C20 121.8(11) . . ?
C23 N6 C20 126.9(10) . . ?
C23 N7 C22 111.0(11) . . ?
C23 N7 C24 124.6(12) . . ?
C22 N7 C24 124.2(12) . . ?
C1 B1 B2 59.3(7) . . ?
C1 B1 C2 58.3(7) . . ?
B2 B1 C2 105.0(10) . . ?
C1 B1 B6 104.0(10) . . ?
B2 B1 B6 107.3(11) . . ?
C2 B1 B6 56.2(8) . . ?
C1 B1 B7 104.8(11) . . ?
B2 B1 B7 58.6(9) . . ?
C2 B1 B7 104.2(11) . . ?
B6 B1 B7 61.5(9) . . ?
C1 B2 B1 58.9(8) . . ?
C1 B2 B7 107.9(10) . . ?
B1 B2 B7 63.0(10) . . ?
C1 B2 B8 107.5(11) . . ?
B1 B2 B8 110.8(11) . . ?
B7 B2 B8 59.7(10) . . ?
C1 B2 B3 59.6(8) . . ?
B1 B2 B3 109.0(10) . . ?
B7 B2 B3 108.5(12) . . ?
B8 B2 B3 60.5(9) . . ?
B4 B3 C1 60.8(8) . . ?
B4 B3 B2 107.1(11) . . ?
C1 B3 B2 58.2(8) . . ?
B4 B3 B8 106.7(13) . . ?
C1 B3 B8 105.3(11) . . ?
B2 B3 B8 59.2(9) . . ?
B4 B3 B9 58.3(9) . . ?
C1 B3 B9 106.8(11) . . ?
B2 B3 B9 108.1(11) . . ?
B8 B3 B9 61.1(9) . . ?
B3 B4 B9 63.6(9) . . ?
B3 B4 C2 108.6(10) . . ?
B9 B4 C2 110.1(12) . . ?
B3 B4 B5 113.7(12) . . ?
B9 B4 B5 62.4(10) . . ?
C2 B4 B5 60.6(8) . . ?
B3 B4 C1 60.2(8) . . ?
B9 B4 C1 110.6(10) . . ?
C2 B4 C1 58.3(7) . . ?
B5 B4 C1 108.9(11) . . ?
B4 B5 C2 59.6(8) . . ?
B4 B5 B9 58.5(9) . . ?
C2 B5 B9 106.2(10) . . ?
B4 B5 B6 105.0(11) . . ?
C2 B5 B6 56.6(8) . . ?
B9 B5 B6 108.3(11) . . ?
B4 B5 B10 104.1(11) . . ?
C2 B5 B10 103.5(11) . . ?
B9 B5 B10 59.7(10) . . ?
B6 B5 B10 60.3(10) . . ?
C2 B6 B5 60.2(8) . . ?
C2 B6 B1 60.9(8) . . ?
B5 B6 B1 110.1(11) . . ?
C2 B6 B10 106.1(12) . . ?
B5 B6 B10 60.1(10) . . ?
B1 B6 B10 106.7(12) . . ?
C2 B6 B7 106.9(12) . . ?
B5 B6 B7 107.1(13) . . ?
B1 B6 B7 60.2(9) . . ?
B10 B6 B7 57.5(10) . . ?
B8 B7 B2 60.2(10) . . ?
B8 B7 B10 61.2(12) . . ?
B2 B7 B10 107.7(15) . . ?
B8 B7 B1 107.5(13) . . ?
B2 B7 B1 58.4(9) . . ?
B10 B7 B1 107.0(13) . . ?
B8 B7 B6 107.9(14) . . ?
B2 B7 B6 104.7(12) . . ?
B10 B7 B6 59.7(10) . . ?
B1 B7 B6 58.3(9) . . ?
B7 B8 B2 60.2(10) . . ?
B7 B8 B3 108.8(13) . . ?
B2 B8 B3 60.3(9) . . ?
B7 B8 B10 59.7(11) . . ?
B2 B8 B10 106.5(13) . . ?
B3 B8 B10 106.5(12) . . ?
B7 B8 B9 108.4(13) . . ?
B2 B8 B9 108.2(12) . . ?
B3 B8 B9 60.1(9) . . ?
B10 B8 B9 59.1(10) . . ?
B4 B9 B10 105.3(12) . . ?
B4 B9 B5 59.2(9) . . ?
B10 B9 B5 60.6(10) . . ?
B4 B9 B3 58.2(9) . . ?
B10 B9 B3 105.6(11) . . ?
B5 B9 B3 106.8(11) . . ?
B4 B9 B8 104.7(11) . . ?
B10 B9 B8 59.3(10) . . ?
B5 B9 B8 108.1(12) . . ?
B3 B9 B8 58.8(9) . . ?
B7 B10 B9 110.0(14) . . ?
B7 B10 B8 59.1(10) . . ?
B9 B10 B8 61.5(11) . . ?
B7 B10 B5 111.0(13) . . ?
B9 B10 B5 59.7(10) . . ?
B8 B10 B5 109.1(13) . . ?
B7 B10 B6 62.8(11) . . ?
B9 B10 B6 107.9(12) . . ?
B8 B10 B6 108.6(13) . . ?
B5 B10 B6 59.7(9) . . ?
C4 B11 C3 58.6(8) . . ?
C4 B11 B16 58.7(9) . . ?
C3 B11 B16 105.1(11) . . ?
C4 B11 B12 105.1(11) . . ?
C3 B11 B12 57.3(9) . . ?
B16 B11 B12 107.6(12) . . ?
C4 B11 B17 105.6(12) . . ?
C3 B11 B17 105.4(11) . . ?
B16 B11 B17 59.3(10) . . ?
B12 B11 B17 61.3(9) . . ?
C3 B12 B13 60.6(10) . . ?
C3 B12 B18 104.7(14) . . ?
B13 B12 B18 59.5(11) . . ?
C3 B12 B11 59.5(8) . . ?
B13 B12 B11 109.8(13) . . ?
B18 B12 B11 105.9(13) . . ?
C3 B12 B17 107.3(13) . . ?
B13 B12 B17 107.8(14) . . ?
B18 B12 B17 57.2(10) . . ?
B11 B12 B17 61.5(9) . . ?
C3 B13 B19 103.4(13) . . ?
C3 B13 B14 58.5(9) . . ?
B19 B13 B14 58.0(11) . . ?
C3 B13 B18 102.8(13) . . ?
B19 B13 B18 60.2(12) . . ?
B14 B13 B18 105.3(14) . . ?
C3 B13 B12 57.2(9) . . ?
B19 B13 B12 108.4(15) . . ?
B14 B13 B12 106.2(12) . . ?
B18 B13 B12 60.4(11) . . ?
B19 B14 C3 107.4(15) . . ?
B19 B14 B13 61.0(12) . . ?
C3 B14 B13 60.5(10) . . ?
B19 B14 C4 106.4(14) . . ?
C3 B14 C4 57.9(8) . . ?
B13 B14 C4 107.3(13) . . ?
B19 B14 B15 61.8(11) . . ?
C3 B14 B15 105.9(13) . . ?
B13 B14 B15 110.9(14) . . ?
C4 B14 B15 58.0(9) . . ?
C4 B15 B16 58.7(9) . . ?
C4 B15 B14 59.9(8) . . ?
B16 B15 B14 107.0(13) . . ?
C4 B15 B19 103.7(12) . . ?
B16 B15 B19 106.7(15) . . ?
B14 B15 B19 56.5(10) . . ?
C4 B15 B20 104.0(14) . . ?
B16 B15 B20 59.6(11) . . ?
B14 B15 B20 103.8(14) . . ?
B19 B15 B20 59.0(12) . . ?
C4 B16 B15 59.4(9) . . ?
C4 B16 B11 58.4(8) . . ?
B15 B16 B11 108.7(11) . . ?
C4 B16 B20 106.3(12) . . ?
B15 B16 B20 61.9(11) . . ?
B11 B16 B20 107.7(13) . . ?
C4 B16 B17 108.1(12) . . ?
B15 B16 B17 110.1(14) . . ?
B11 B16 B17 62.7(10) . . ?
B20 B16 B17 58.0(11) . . ?
B20 B17 B18 58.1(12) . . ?
B20 B17 B16 60.3(12) . . ?
B18 B17 B16 104.6(16) . . ?
B20 B17 B12 105.0(14) . . ?
B18 B17 B12 58.9(10) . . ?
B16 B17 B12 103.2(12) . . ?
B20 B17 B11 105.7(14) . . ?
B18 B17 B11 103.7(12) . . ?
B16 B17 B11 57.9(9) . . ?
B12 B17 B11 57.1(8) . . ?
B20 B18 B17 60.9(12) . . ?
B20 B18 B13 111.7(16) . . ?
B17 B18 B13 114.0(12) . . ?
B20 B18 B19 62.2(13) . . ?
B17 B18 B19 111.8(16) . . ?
B13 B18 B19 59.7(12) . . ?
B20 B18 B12 111.2(13) . . ?
B17 B18 B12 63.9(11) . . ?
B13 B18 B12 60.2(10) . . ?
B19 B18 B12 107.9(14) . . ?
B14 B19 B13 61.0(11) . . ?
B14 B19 B18 107.5(14) . . ?
B13 B19 B18 60.1(12) . . ?
B14 B19 B20 109.8(15) . . ?
B13 B19 B20 107.8(16) . . ?
B18 B19 B20 57.1(12) . . ?
B14 B19 B15 61.8(11) . . ?
B13 B19 B15 110.9(13) . . ?
B18 B19 B15 106.7(15) . . ?
B20 B19 B15 61.3(12) . . ?
B18 B20 B17 60.9(13) . . ?
B18 B20 B19 60.8(13) . . ?
B17 B20 B19 110.7(14) . . ?
B18 B20 B16 107.7(14) . . ?
B17 B20 B16 61.6(11) . . ?
B19 B20 B16 106.2(13) . . ?
B18 B20 B15 108.3(14) . . ?
B17 B20 B15 110.2(12) . . ?
B19 B20 B15 59.6(12) . . ?
B16 B20 B15 58.5(10) . . ?
B26 B21 B27 62.7(11) . . ?
B26 B21 C6 59.1(9) . . ?
B27 B21 C6 107.0(11) . . ?
B26 B21 C5 104.5(11) . . ?
B27 B21 C5 106.0(11) . . ?
C6 B21 C5 55.3(7) . . ?
B26 B21 B22 110.6(13) . . ?
B27 B21 B22 61.1(10) . . ?
C6 B21 B22 104.2(10) . . ?
C5 B21 B22 58.7(8) . . ?
B28 B22 B23 59.0(10) . . ?
B28 B22 C5 105.1(11) . . ?
B23 B22 C5 58.7(8) . . ?
B28 B22 B27 61.6(11) . . ?
B23 B22 B27 106.6(13) . . ?
C5 B22 B27 103.2(11) . . ?
B28 B22 B21 107.1(12) . . ?
B23 B22 B21 107.1(11) . . ?
C5 B22 B21 59.7(8) . . ?
B27 B22 B21 56.5(9) . . ?
C5 B23 B28 108.1(12) . . ?
C5 B23 B29 105.4(12) . . ?
B28 B23 B29 62.3(12) . . ?
C5 B23 B22 61.0(9) . . ?
B28 B23 B22 60.5(10) . . ?
B29 B23 B22 109.9(14) . . ?
C5 B23 B24 57.6(8) . . ?
B28 B23 B24 111.6(14) . . ?
B29 B23 B24 60.8(10) . . ?
B22 B23 B24 109.7(11) . . ?
C5 B24 C6 58.0(7) . . ?
C5 B24 B25 105.7(11) . . ?
C6 B24 B25 58.7(9) . . ?
C5 B24 B23 59.4(9) . . ?
C6 B24 B23 105.1(10) . . ?
B25 B24 B23 107.1(13) . . ?
C5 B24 B29 105.1(11) . . ?
C6 B24 B29 104.9(12) . . ?
B25 B24 B29 60.2(11) . . ?
B23 B24 B29 58.7(10) . . ?
C6 B25 B24 59.5(9) . . ?
C6 B25 B29 106.3(13) . . ?
B24 B25 B29 61.3(11) . . ?
C6 B25 B26 57.8(9) . . ?
B24 B25 B26 107.1(12) . . ?
B29 B25 B26 106.8(13) . . ?
C6 B25 B30 106.0(12) . . ?
B24 B25 B30 107.1(13) . . ?
B29 B25 B30 57.1(11) . . ?
B26 B25 B30 61.6(10) . . ?
B21 B26 C6 62.9(9) . . ?
B21 B26 B27 59.8(10) . . ?
C6 B26 B27 107.7(12) . . ?
B21 B26 B25 110.0(12) . . ?
C6 B26 B25 57.4(8) . . ?
B27 B26 B25 108.1(14) . . ?
B21 B26 B30 107.4(13) . . ?
C6 B26 B30 104.2(13) . . ?
B27 B26 B30 59.2(10) . . ?
B25 B26 B30 59.8(10) . . ?
B21 B27 B26 57.5(10) . . ?
B21 B27 B30 108.9(12) . . ?
B26 B27 B30 63.3(10) . . ?
B21 B27 B22 62.3(9) . . ?
B26 B27 B22 107.5(12) . . ?
B30 B27 B22 106.3(13) . . ?
B21 B27 B28 108.8(12) . . ?
B26 B27 B28 109.5(12) . . ?
B30 B27 B28 59.3(11) . . ?
B22 B27 B28 58.0(10) . . ?
B23 B28 B22 60.6(11) . . ?
B23 B28 B30 105.8(12) . . ?
B22 B28 B30 108.4(12) . . ?
B23 B28 B29 59.5(10) . . ?
B22 B28 B29 107.8(12) . . ?
B30 B28 B29 57.4(10) . . ?
B23 B28 B27 106.9(12) . . ?
B22 B28 B27 60.4(10) . . ?
B30 B28 B27 59.6(11) . . ?
B29 B28 B27 104.8(12) . . ?
B30 B29 B23 107.7(13) . . ?
B30 B29 B25 63.3(11) . . ?
B23 B29 B25 107.4(13) . . ?
B30 B29 B24 109.9(13) . . ?
B23 B29 B24 60.6(10) . . ?
B25 B29 B24 58.6(9) . . ?
B30 B29 B28 61.0(10) . . ?
B23 B29 B28 58.2(10) . . ?
B25 B29 B28 110.7(13) . . ?
B24 B29 B28 108.2(12) . . ?
B29 B30 B28 61.6(11) . . ?
B29 B30 B27 109.3(14) . . ?
B28 B30 B27 61.1(10) . . ?
B29 B30 B25 59.6(10) . . ?
B28 B30 B25 108.3(14) . . ?
B27 B30 B25 105.8(12) . . ?
B29 B30 B26 106.3(12) . . ?
B28 B30 B26 106.4(12) . . ?
B27 B30 B26 57.5(10) . . ?
B25 B30 B26 58.6(9) . . ?
C2 C1 B1 62.6(7) . . ?
C2 C1 B2 110.4(9) . . ?
B1 C1 B2 61.8(8) . . ?
C2 C1 B3 109.2(9) . . ?
B1 C1 B3 113.5(10) . . ?
B2 C1 B3 62.2(8) . . ?
C2 C1 B4 60.3(7) . . ?
B1 C1 B4 112.0(10) . . ?
B2 C1 B4 108.9(9) . . ?
B3 C1 B4 59.0(8) . . ?
C2 C1 S1 118.2(7) . . ?
B1 C1 S1 118.8(8) . . ?
B2 C1 S1 123.7(8) . . ?
B3 C1 S1 120.6(8) . . ?
B4 C1 S1 118.8(8) . . ?
B6 C2 C1 110.1(9) . . ?
B6 C2 B4 110.4(11) . . ?
C1 C2 B4 61.5(7) . . ?
B6 C2 B5 63.2(9) . . ?
C1 C2 B5 110.9(9) . . ?
B4 C2 B5 59.8(8) . . ?
B6 C2 B1 63.0(8) . . ?
C1 C2 B1 59.1(7) . . ?
B4 C2 B1 110.1(9) . . ?
B5 C2 B1 114.2(10) . . ?
B6 C2 S2 121.4(9) . . ?
C1 C2 S2 117.6(8) . . ?
B4 C2 S2 121.1(8) . . ?
B5 C2 S2 122.1(8) . . ?
B1 C2 S2 116.8(8) . . ?
C4 C3 B12 111.0(11) . . ?
C4 C3 B14 62.5(9) . . ?
B12 C3 B14 112.4(12) . . ?
C4 C3 B11 60.2(8) . . ?
B12 C3 B11 63.2(9) . . ?
B14 C3 B11 113.1(12) . . ?
C4 C3 B13 111.4(11) . . ?
B12 C3 B13 62.2(10) . . ?
B14 C3 B13 61.0(10) . . ?
B11 C3 B13 114.0(11) . . ?
C4 C3 S3 117.7(9) . . ?
B12 C3 S3 120.9(11) . . ?
B14 C3 S3 118.5(10) . . ?
B11 C3 S3 116.7(9) . . ?
B13 C3 S3 121.6(11) . . ?
C3 C4 B11 61.2(8) . . ?
C3 C4 B16 110.3(11) . . ?
B11 C4 B16 62.8(9) . . ?
C3 C4 B15 110.6(11) . . ?
B11 C4 B15 114.3(12) . . ?
B16 C4 B15 61.8(10) . . ?
C3 C4 B14 59.6(9) . . ?
B11 C4 B14 111.5(12) . . ?
B16 C4 B14 111.2(11) . . ?
B15 C4 B14 62.1(9) . . ?
C3 C4 S4 117.7(8) . . ?
B11 C4 S4 117.4(9) . . ?
B16 C4 S4 123.0(10) . . ?
B15 C4 S4 121.0(10) . . ?
B14 C4 S4 118.4(10) . . ?
C6 C5 B24 61.2(8) . . ?
C6 C5 B23 110.3(11) . . ?
B24 C5 B23 62.9(9) . . ?
C6 C5 B22 111.5(10) . . ?
B24 C5 B22 113.6(11) . . ?
B23 C5 B22 60.3(8) . . ?
C6 C5 B21 61.5(8) . . ?
B24 C5 B21 112.7(11) . . ?
B23 C5 B21 110.0(11) . . ?
B22 C5 B21 61.6(9) . . ?
C6 C5 S5 119.7(9) . . ?
B24 C5 S5 119.7(10) . . ?
B23 C5 S5 122.4(10) . . ?
B22 C5 S5 118.4(9) . . ?
B21 C5 S5 117.5(9) . . ?
C5 C6 B25 110.5(11) . . ?
C5 C6 B26 109.9(11) . . ?
B25 C6 B26 64.8(10) . . ?
C5 C6 B24 60.8(8) . . ?
B25 C6 B24 61.9(10) . . ?
B26 C6 B24 114.7(12) . . ?
C5 C6 B21 63.2(8) . . ?
B25 C6 B21 111.9(11) . . ?
B26 C6 B21 57.9(9) . . ?
B24 C6 B21 113.8(10) . . ?
C5 C6 S6 117.1(9) . . ?
B25 C6 S6 121.7(10) . . ?
B26 C6 S6 122.1(10) . . ?
B24 C6 S6 116.7(9) . . ?
B21 C6 S6 118.4(9) . . ?
N1 C7 C8 109.4(8) . . ?
N2 C8 C7 111.4(9) . . ?
C10 C9 N2 104.1(12) . . ?
C9 C10 N3 109.3(12) . . ?
N3 C11 N2 102.5(10) . . ?
N3 C11 Ir1 128.1(9) . . ?
N2 C11 Ir1 129.0(8) . . ?
N1 C13 C14 111.9(8) . . ?
N4 C14 C13 113.1(9) . . ?
C16 C15 N4 104.2(12) . . ?
C15 C16 N5 110.0(12) . . ?
N4 C17 N5 104.5(11) . . ?
N4 C17 Ir2 128.4(10) . . ?
N5 C17 Ir2 126.9(9) . . ?
N1 C19 C20 113.6(9) . . ?
N6 C20 C19 115.4(9) . . ?
C22 C21 N6 107.1(13) . . ?
C21 C22 N7 108.8(12) . . ?
N7 C23 N6 102.0(11) . . ?
N7 C23 Ir3 129.3(9) . . ?
N6 C23 Ir3 128.6(9) . . ?
C29 C25 C26 105.9(14) . . ?
C29 C25 C30 124.3(16) . . ?
C26 C25 C30 129.1(17) . . ?
C29 C25 Ir1 72.4(8) . . ?
C26 C25 Ir1 70.1(7) . . ?
C30 C25 Ir1 129.4(11) . . ?
C27 C26 C25 108.5(14) . . ?
C27 C26 C31 126.6(18) . . ?
C25 C26 C31 124.8(19) . . ?
C27 C26 Ir1 72.3(9) . . ?
C25 C26 Ir1 71.6(8) . . ?
C31 C26 Ir1 123.9(10) . . ?
C26 C27 C28 107.0(15) . . ?
C26 C27 C32 126.0(19) . . ?
C28 C27 C32 126.4(19) . . ?
C26 C27 Ir1 70.6(8) . . ?
C28 C27 Ir1 73.9(9) . . ?
C32 C27 Ir1 127.7(10) . . ?
C29 C28 C27 109.4(15) . . ?
C29 C28 C33 124.4(18) . . ?
C27 C28 C33 126.2(19) . . ?
C29 C28 Ir1 70.8(8) . . ?
C27 C28 Ir1 69.6(8) . . ?
C33 C28 Ir1 125.6(11) . . ?
C28 C29 C25 109.1(14) . . ?
C28 C29 C34 126.3(17) . . ?
C25 C29 C34 123.9(17) . . ?
C28 C29 Ir1 73.5(9) . . ?
C25 C29 Ir1 70.7(8) . . ?
C34 C29 Ir1 129.3(11) . . ?
C36 C35 C39 105.0(14) . . ?
C36 C35 C40 126.2(14) . . ?
C39 C35 C40 128.8(17) . . ?
C36 C35 Ir2 70.2(8) . . ?
C39 C35 Ir2 68.9(7) . . ?
C40 C35 Ir2 125.2(10) . . ?
C37 C36 C35 107.3(15) . . ?
C37 C36 C41 126.6(17) . . ?
C35 C36 C41 125.7(15) . . ?
C37 C36 Ir2 70.8(8) . . ?
C35 C36 Ir2 72.9(8) . . ?
C41 C36 Ir2 127.6(11) . . ?
C38 C37 C36 114.4(18) . . ?
C38 C37 C42 119.9(17) . . ?
C36 C37 C42 125.7(18) . . ?
C38 C37 Ir2 73.9(10) . . ?
C36 C37 Ir2 72.3(8) . . ?
C42 C37 Ir2 124.7(10) . . ?
C37 C38 C39 107.0(16) . . ?
C37 C38 C43 129(2) . . ?
C39 C38 C43 123.3(18) . . ?
C37 C38 Ir2 71.2(9) . . ?
C39 C38 Ir2 70.6(8) . . ?
C43 C38 Ir2 131.1(10) . . ?
C38 C39 C44 128.9(19) . . ?
C38 C39 C35 106.3(14) . . ?
C44 C39 C35 124.4(19) . . ?
C38 C39 Ir2 71.5(7) . . ?
C44 C39 Ir2 127.7(11) . . ?
C35 C39 Ir2 71.4(7) . . ?
C46 C45 C49 106.7(16) . . ?
C46 C45 C50 123(2) . . ?
C49 C45 C50 130(2) . . ?
C46 C45 Ir3 72.2(10) . . ?
C49 C45 Ir3 69.2(8) . . ?
C50 C45 Ir3 129.5(12) . . ?
C47 C46 C45 108(2) . . ?
C47 C46 C51 128(3) . . ?
C45 C46 C51 124(3) . . ?
C47 C46 Ir3 73.6(11) . . ?
C45 C46 Ir3 71.1(11) . . ?
C51 C46 Ir3 122.2(15) . . ?
C46 C47 C48 110(2) . . ?
C46 C47 C52 129(3) . . ?
C48 C47 C52 121(3) . . ?
C46 C47 Ir3 72.4(13) . . ?
C48 C47 Ir3 68.5(10) . . ?
C52 C47 Ir3 122.1(13) . . ?
C49 C48 C47 105.9(18) . . ?
C49 C48 C53 129(2) . . ?
C47 C48 C53 123(2) . . ?
C49 C48 Ir3 71.4(10) . . ?
C47 C48 Ir3 73.6(11) . . ?
C53 C48 Ir3 131.9(11) . . ?
C48 C49 C45 108.9(18) . . ?
C48 C49 C54 121.0(19) . . ?
C45 C49 C54 129(2) . . ?
C48 C49 Ir3 72.4(10) . . ?
C45 C49 Ir3 73.2(9) . . ?
C54 C49 Ir3 127.7(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C11 1.995(13) . ?
Ir1 C26 2.177(13) . ?
Ir1 C25 2.198(12) . ?
Ir1 C27 2.199(15) . ?
Ir1 C29 2.219(13) . ?
Ir1 C28 2.254(14) . ?
Ir1 S1 2.362(3) . ?
Ir1 S2 2.371(3) . ?
Ir2 C17 2.040(12) . ?
Ir2 C37 2.191(14) . ?
Ir2 C36 2.210(14) . ?
Ir2 C39 2.212(12) . ?
Ir2 C38 2.224(15) . ?
Ir2 C35 2.246(14) . ?
Ir2 S4 2.380(3) . ?
Ir2 S3 2.380(3) . ?
Ir3 C23 2.012(12) . ?
Ir3 C49 2.158(15) . ?
Ir3 C48 2.171(17) . ?
Ir3 C45 2.211(13) . ?
Ir3 C46 2.225(19) . ?
Ir3 C47 2.239(18) . ?
Ir3 S5 2.354(4) . ?
Ir3 S6 2.371(4) . ?
S1 C1 1.772(11) . ?
S2 C2 1.783(12) . ?
S3 C3 1.792(13) . ?
S4 C4 1.770(14) . ?
S5 C5 1.792(14) . ?
S6 C6 1.768(13) . ?
N1 C7 1.464(13) . ?
N1 C13 1.479(13) . ?
N1 C19 1.480(13) . ?
N2 C11 1.378(14) . ?
N2 C9 1.388(14) . ?
N2 C8 1.464(13) . ?
N3 C11 1.373(14) . ?
N3 C10 1.386(16) . ?
N3 C12 1.478(15) . ?
N4 C17 1.332(14) . ?
N4 C15 1.411(14) . ?
N4 C14 1.440(13) . ?
N5 C16 1.339(15) . ?
N5 C17 1.379(15) . ?
N5 C18 1.432(15) . ?
N6 C21 1.365(15) . ?
N6 C23 1.401(14) . ?
N6 C20 1.473(14) . ?
N7 C23 1.353(14) . ?
N7 C22 1.376(16) . ?
N7 C24 1.441(15) . ?
B1 C1 1.686(18) . ?
B1 B2 1.74(2) . ?
B1 C2 1.746(18) . ?
B1 B6 1.78(2) . ?
B1 B7 1.82(2) . ?
B2 C1 1.693(17) . ?
B2 B7 1.74(2) . ?
B2 B8 1.74(2) . ?
B2 B3 1.76(2) . ?
B3 B4 1.70(2) . ?
B3 C1 1.719(19) . ?
B3 B8 1.77(2) . ?
B3 B9 1.79(2) . ?
B4 B9 1.70(2) . ?
B4 C2 1.707(19) . ?
B4 B5 1.71(2) . ?
B4 C1 1.728(17) . ?
B5 C2 1.726(19) . ?
B5 B9 1.77(2) . ?
B5 B6 1.77(2) . ?
B5 B10 1.78(2) . ?
B6 C2 1.661(19) . ?
B6 B10 1.79(3) . ?
B6 B7 1.84(2) . ?
B7 B8 1.73(3) . ?
B7 B10 1.74(3) . ?
B8 B10 1.77(3) . ?
B8 B9 1.81(2) . ?
B9 B10 1.76(3) . ?
B11 C4 1.678(19) . ?
B11 C3 1.695(19) . ?
B11 B16 1.75(2) . ?
B11 B12 1.76(2) . ?
B11 B17 1.84(2) . ?
B12 C3 1.66(2) . ?
B12 B13 1.74(3) . ?
B12 B18 1.75(3) . ?
B12 B17 1.83(2) . ?
B13 C3 1.72(2) . ?
B13 B19 1.72(3) . ?
B13 B14 1.72(3) . ?
B13 B18 1.73(3) . ?
B14 B19 1.67(3) . ?
B14 C3 1.68(2) . ?
B14 C4 1.73(2) . ?
B14 B15 1.77(2) . ?
B15 C4 1.70(2) . ?
B15 B16 1.74(3) . ?
B15 B19 1.77(3) . ?
B15 B20 1.80(3) . ?
B16 C4 1.68(2) . ?
B16 B20 1.76(2) . ?
B16 B17 1.78(3) . ?
B17 B20 1.71(3) . ?
B17 B18 1.72(3) . ?
B18 B20 1.67(3) . ?
B18 B19 1.73(3) . ?
B19 B20 1.76(3) . ?
B21 B26 1.66(2) . ?
B21 B27 1.70(2) . ?
B21 C6 1.741(19) . ?
B21 C5 1.768(18) . ?
B21 B22 1.80(2) . ?
B22 B28 1.74(2) . ?
B22 B23 1.74(2) . ?
B22 C5 1.75(2) . ?
B22 B27 1.78(2) . ?
B23 C5 1.71(2) . ?
B23 B28 1.71(3) . ?
B23 B29 1.73(3) . ?
B23 B24 1.77(2) . ?
B24 C5 1.678(19) . ?
B24 C6 1.684(19) . ?
B24 B25 1.72(2) . ?
B24 B29 1.77(2) . ?
B25 C6 1.67(2) . ?
B25 B29 1.75(3) . ?
B25 B26 1.79(2) . ?
B25 B30 1.81(2) . ?
B26 C6 1.68(2) . ?
B26 B27 1.75(2) . ?
B26 B30 1.85(3) . ?
B27 B30 1.78(2) . ?
B27 B28 1.80(2) . ?
B28 B30 1.77(3) . ?
B28 B29 1.78(2) . ?
B29 B30 1.71(3) . ?
C1 C2 1.673(14) . ?
C3 C4 1.651(18) . ?
C5 C6 1.630(16) . ?
C7 C8 1.523(14) . ?
C9 C10 1.349(17) . ?
C13 C14 1.499(14) . ?
C15 C16 1.337(17) . ?
C19 C20 1.523(15) . ?
C21 C22 1.295(17) . ?
C25 C29 1.398(19) . ?
C25 C26 1.435(19) . ?
C25 C30 1.52(2) . ?
C26 C27 1.39(2) . ?
C26 C31 1.55(2) . ?
C27 C28 1.39(2) . ?
C27 C32 1.46(2) . ?
C28 C29 1.37(2) . ?
C28 C33 1.49(2) . ?
C29 C34 1.52(2) . ?
C35 C36 1.41(2) . ?
C35 C39 1.52(2) . ?
C35 C40 1.53(2) . ?
C36 C37 1.393(19) . ?
C36 C41 1.46(2) . ?
C37 C38 1.33(2) . ?
C37 C42 1.60(2) . ?
C38 C39 1.44(2) . ?
C38 C43 1.55(2) . ?
C39 C44 1.50(2) . ?
C45 C46 1.40(3) . ?
C45 C49 1.41(2) . ?
C45 C50 1.45(2) . ?
C46 C47 1.31(3) . ?
C46 C51 1.62(3) . ?
C47 C48 1.43(3) . ?
C47 C52 1.62(3) . ?
C48 C49 1.34(2) . ?
C48 C53 1.52(2) . ?
C49 C54 1.47(2) . ?
