#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/59/4085934.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_4085934
loop_
_publ_author_name
'Maity, Ramananda'
'van der Meer, Margarethe'
'Hohloch, Stephan'
'Sarkar, Biprajit'
_publ_section_title
;
 Di- and Trinuclear Iridium(III) Complexes with Poly-Mesoionic Carbenes
 Synthesized through Selective Base-Dependent Metalation
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3090
_journal_paper_doi               10.1021/acs.organomet.5b00365
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C87 H118 Cl14 I10 Ir4 N18'
_chemical_formula_weight         3950.09
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 105.662(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   46.714(5)
_cell_length_b                   16.719(5)
_cell_length_c                   16.211(5)
_cell_measurement_reflns_used    7136
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      25.21
_cell_measurement_theta_min      0.91
_cell_volume                     12191(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Smart AXS'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            66352
_diffrn_reflns_theta_full        25.21
_diffrn_reflns_theta_max         25.21
_diffrn_reflns_theta_min         0.91
_exptl_absorpt_coefficient_mu    7.239
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'blessing, 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7368
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.837
_refine_diff_density_min         -1.629
_refine_diff_density_rms         0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         10849
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0510
_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)+(0.0488P)²+556.1392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1410
_reflns_number_gt                7136
_reflns_number_total             10849
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            om5b00365_si_002.cif
_cod_data_source_block           sar451m
_cod_depositor_comments
'Adding full bibliography for 4085934--4085935.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4085934
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.141305(12) 0.16343(3) -0.27823(3) 0.02825(14) Uani 1 1 d . . .
Ir2 Ir 0.157603(12) 0.31513(3) 0.22213(3) 0.02652(14) Uani 1 1 d . . .
I4 I 0.13905(2) 0.45664(5) 0.14148(6) 0.0339(2) Uani 1 1 d . . .
I1 I 0.13820(2) 0.09667(6) -0.12737(6) 0.0370(2) Uani 1 1 d . . .
I3 I 0.12748(2) 0.35662(5) 0.33927(5) 0.0342(2) Uani 1 1 d . . .
I2 I 0.19051(2) 0.07245(6) -0.26455(6) 0.0451(3) Uani 1 1 d . . .
C2 C 0.1591(3) 0.3175(7) -0.1638(8) 0.028(3) Uani 1 1 d . . .
C16 C 0.1345(3) 0.3321(8) -0.1235(7) 0.022(3) Uani 1 1 d . . .
N3 N 0.1796(3) 0.3770(7) -0.1554(7) 0.036(3) Uani 1 1 d . . .
C18 C 0.1088(3) 0.3071(8) -0.0133(8) 0.026(3) Uani 1 1 d . . .
N7 N 0.0425(3) 0.5526(7) -0.2585(7) 0.033(3) Uani 1 1 d . . .
C6 C 0.0961(3) 0.1124(9) -0.3474(9) 0.035(3) Uani 1 1 d . . .
N2 N 0.1987(3) 0.3641(8) -0.2012(8) 0.049(4) Uani 1 1 d . . .
C37 C 0.0696(3) 0.4686(8) -0.1648(8) 0.030(3) Uani 1 1 d . . .
N5 N 0.0847(3) 0.1586(6) 0.1149(7) 0.031(3) Uani 1 1 d . . .
C36 C 0.1138(3) 0.3906(8) -0.1569(8) 0.032(3) Uani 1 1 d . . .
H105 H 0.1154 0.4196 -0.2044 0.038 Uiso 1 1 calc R . .
C22 C 0.0856(4) 0.1481(10) 0.2925(10) 0.052(5) Uani 1 1 d . . .
H26A H 0.0906 0.1232 0.3479 0.079 Uiso 1 1 calc R . .
H26B H 0.0708 0.1166 0.2533 0.079 Uiso 1 1 calc R . .
H26C H 0.0779 0.2007 0.2966 0.079 Uiso 1 1 calc R . .
C34 C 0.0876(3) 0.3632(7) -0.0509(8) 0.027(3) Uani 1 1 d . . .
H103 H 0.0714 0.3720 -0.0293 0.033 Uiso 1 1 calc R . .
C41 C 0.0589(3) 0.5392(9) -0.0362(9) 0.041(4) Uani 1 1 d . . .
H34A H 0.0546 0.5942 -0.0273 0.061 Uiso 1 1 calc R . .
H34B H 0.0786 0.5264 -0.0023 0.061 Uiso 1 1 calc R . .
H34C H 0.0448 0.5055 -0.0194 0.061 Uiso 1 1 calc R . .
C26 C 0.2058(3) 0.3514(9) 0.2528(8) 0.036(3) Uani 1 1 d . . .
N6 N 0.0850(3) 0.1986(7) 0.0460(7) 0.033(3) Uani 1 1 d . . .
C1 C 0.1649(3) 0.2606(9) -0.2205(8) 0.033(3) Uani 1 1 d . . .
N4 N 0.1072(3) 0.1922(7) 0.1755(7) 0.031(3) Uani 1 1 d . . .
C27 C 0.2016(3) 0.3093(9) 0.3224(9) 0.036(3) Uani 1 1 d . . .
C35 C 0.0908(3) 0.4069(8) -0.1216(8) 0.027(3) Uani 1 1 d . . .
C5 C 0.1825(3) 0.4516(9) -0.1050(9) 0.040(4) Uani 1 1 d . . .
H14A H 0.2031 0.4627 -0.0795 0.060 Uiso 1 1 calc R . .
H14B H 0.1725 0.4456 -0.0608 0.060 Uiso 1 1 calc R . .
H14C H 0.1737 0.4950 -0.1420 0.060 Uiso 1 1 calc R . .
C31 C 0.1884(4) 0.1626(9) 0.3528(9) 0.045(4) Uani 1 1 d . . .
H55A H 0.1767 0.1202 0.3208 0.068 Uiso 1 1 calc R . .
H55B H 0.1792 0.1818 0.3952 0.068 Uiso 1 1 calc R . .
H55C H 0.2080 0.1430 0.3805 0.068 Uiso 1 1 calc R . .
C3 C 0.2022(4) 0.2665(13) -0.3097(14) 0.085(6) Uani 1 1 d DU . .
C39 C 0.0295(3) 0.5997(8) -0.3353(9) 0.035(3) Uani 1 1 d . . .
H35A H 0.0137 0.6328 -0.3259 0.042 Uiso 1 1 calc R . .
H35B H 0.0210 0.5641 -0.3829 0.042 Uiso 1 1 calc R . .
C30 C 0.2100(3) 0.3336(9) 0.4157(8) 0.039(4) Uani 1 1 d . . .
H56A H 0.2284 0.3085 0.4451 0.059 Uiso 1 1 calc R . .
H56B H 0.1947 0.3171 0.4413 0.059 Uiso 1 1 calc R . .
H56C H 0.2122 0.3907 0.4200 0.059 Uiso 1 1 calc R . .
C19 C 0.1057(3) 0.2581(7) 0.0596(8) 0.027(3) Uani 1 1 d . . .
C8 C 0.1129(3) 0.2358(9) -0.3805(10) 0.042(4) Uani 1 1 d U . .
C15 C 0.1163(5) 0.3249(10) -0.3925(12) 0.072(6) Uani 1 1 d . . .
H45A H 0.1001 0.3437 -0.4385 0.108 Uiso 1 1 calc R . .
H45B H 0.1347 0.3350 -0.4060 0.108 Uiso 1 1 calc R . .
H45C H 0.1162 0.3524 -0.3406 0.108 Uiso 1 1 calc R . .
C17 C 0.1321(3) 0.2890(7) -0.0504(7) 0.024(3) Uani 1 1 d . . .
H101 H 0.1457 0.2491 -0.0270 0.029 Uiso 1 1 calc R . .
C25 C 0.1971(3) 0.3011(8) 0.1768(8) 0.034(3) Uani 1 1 d . . .
N9 N 0.0568(3) 0.5261(7) -0.1269(7) 0.033(3) Uani 1 1 d . . .
C7 C 0.0952(3) 0.2006(9) -0.3345(9) 0.044(4) Uani 1 1 d . . .
C21 C 0.1132(4) 0.1540(9) 0.2600(9) 0.044(4) Uani 1 1 d . . .
H25A H 0.1283 0.1845 0.3007 0.053 Uiso 1 1 calc R . .
H25B H 0.1211 0.1007 0.2566 0.053 Uiso 1 1 calc R . .
C38 C 0.0598(3) 0.4859(9) -0.2516(9) 0.036(3) Uani 1 1 d . . .
H30 H 0.0641 0.4577 -0.2962 0.043 Uiso 1 1 calc R . .
N8 N 0.0404(3) 0.5773(7) -0.1828(7) 0.036(3) Uani 1 1 d . . .
C20 C 0.1211(3) 0.2563(8) 0.1481(8) 0.031(3) Uani 1 1 d . . .
C29 C 0.2187(3) 0.4329(9) 0.2530(10) 0.041(4) Uani 1 1 d . . .
H57A H 0.2209 0.4573 0.3079 0.062 Uiso 1 1 calc R . .
H57B H 0.2058 0.4648 0.2093 0.062 Uiso 1 1 calc R . .
H57C H 0.2378 0.4289 0.2418 0.062 Uiso 1 1 calc R . .
C28 C 0.1907(3) 0.2286(9) 0.2943(8) 0.035(3) Uani 1 1 d . . .
N1 N 0.1892(3) 0.2966(7) -0.2418(8) 0.044(3) Uani 1 1 d . A .
C33 C 0.2025(4) 0.3227(9) 0.0922(9) 0.043(4) Uani 1 1 d . . .
H58A H 0.1978 0.2777 0.0542 0.065 Uiso 1 1 calc R . .
H58B H 0.2229 0.3372 0.1007 0.065 Uiso 1 1 calc R . .
H58C H 0.1900 0.3670 0.0676 0.065 Uiso 1 1 calc R . .
C11 C 0.0737(3) 0.2369(11) -0.2890(11) 0.056(5) Uani 1 1 d . . .
H46A H 0.0749 0.2941 -0.2905 0.084 Uiso 1 1 calc R . .
H46B H 0.0788 0.2191 -0.2306 0.084 Uiso 1 1 calc R . .
H46C H 0.0538 0.2203 -0.3173 0.084 Uiso 1 1 calc R . .
C12 C 0.0777(4) 0.0510(10) -0.3195(11) 0.054(4) Uani 1 1 d . . .
H47A H 0.0571 0.0622 -0.3447 0.082 Uiso 1 1 calc R . .
H47B H 0.0818 0.0520 -0.2582 0.082 Uiso 1 1 calc R . .
H47C H 0.0824 -0.0009 -0.3375 0.082 Uiso 1 1 calc R . .
C40 C 0.0524(4) 0.6517(11) -0.3574(10) 0.057(5) Uani 1 1 d . . .
H36A H 0.0433 0.6821 -0.4079 0.085 Uiso 1 1 calc R . .
H36B H 0.0679 0.6189 -0.3678 0.085 Uiso 1 1 calc R . .
H36C H 0.0606 0.6874 -0.3106 0.085 Uiso 1 1 calc R . .
C23 C 0.0633(3) 0.1784(9) -0.0360(9) 0.042(4) Uani 1 1 d . . .
H24A H 0.0497 0.1389 -0.0263 0.064 Uiso 1 1 calc R . .
H24B H 0.0737 0.1576 -0.0751 0.064 Uiso 1 1 calc R . .
H24C H 0.0526 0.2256 -0.0599 0.064 Uiso 1 1 calc R . .
Cl21 Cl 0.24932(9) 0.5067(2) 0.0700(2) 0.0472(10) Uani 1 1 d . . .
Cl22 Cl 0.28635(10) 0.5147(3) -0.0474(3) 0.0523(10) Uani 1 1 d . . .
Cl20 Cl 0.26565(12) 0.3615(3) -0.0044(4) 0.0721(15) Uani 1 1 d . . .
C201 C 0.2776(4) 0.4589(10) 0.0329(10) 0.044(4) Uani 1 1 d . . .
H201 H 0.2955 0.4541 0.0810 0.053 Uiso 1 1 calc R . .
I10 I 0.00241(3) 0.37112(7) -0.41547(7) 0.0527(3) Uani 1 1 d . . .
C24 C 0.1888(3) 0.2239(8) 0.2029(9) 0.033(3) Uani 1 1 d . . .
C9 C 0.1276(4) 0.1742(9) -0.4164(9) 0.041(4) Uani 1 1 d . . .
C32 C 0.1818(3) 0.1499(8) 0.1494(9) 0.038(4) Uani 1 1 d . . .
H59A H 0.1725 0.1643 0.0910 0.057 Uiso 1 1 calc R . .
H59B H 0.1686 0.1166 0.1704 0.057 Uiso 1 1 calc R . .
H59C H 0.1999 0.1211 0.1525 0.057 Uiso 1 1 calc R . .
C10 C 0.1160(3) 0.0986(9) -0.3989(9) 0.039(4) Uani 1 1 d . . .
C13 C 0.1216(4) 0.0202(10) -0.4335(10) 0.053(5) Uani 1 1 d . . .
H48A H 0.1166 -0.0217 -0.3992 0.079 Uiso 1 1 calc R . .
H48B H 0.1422 0.0162 -0.4323 0.079 Uiso 1 1 calc R . .
H48C H 0.1095 0.0152 -0.4915 0.079 Uiso 1 1 calc R . .
C14 C 0.1460(4) 0.1855(11) -0.4778(10) 0.059(5) Uani 1 1 d . . .
H49A H 0.1346 0.1712 -0.5344 0.088 Uiso 1 1 calc R . .
H49B H 0.1634 0.1521 -0.4611 0.088 Uiso 1 1 calc R . .
H49C H 0.1520 0.2405 -0.4772 0.088 Uiso 1 1 calc R . .
Cl30 Cl -0.0056(3) 0.1856(8) -0.6526(10) 0.317(12) Uani 1 1 d . . .
Cl32 Cl 0.0081(4) 0.1082(9) -0.5075(13) 0.264(8) Uani 1 1 d . . .
Cl31 Cl 0.05100(19) 0.2088(7) -0.5464(6) 0.161(4) Uani 1 1 d . . .
C300 C 0.0174(6) 0.194(2) -0.5529(19) 0.128(12) Uani 1 1 d . . .
H300 H 0.0105 0.2396 -0.5253 0.153 Uiso 1 1 calc R . .
C400 C 0.0000 0.101(4) -0.2500 0.34(3) Uani 1 2 d SDU . .
H40A H -0.0105 0.1336 -0.2182 0.404 Uiso 0.50 1 calc PR . .
H40B H 0.0105 0.1336 -0.2818 0.404 Uiso 0.50 1 calc PR . .
Cl40 Cl 0.0243(5) 0.0155(10) -0.1820(10) 0.296(9) Uani 1 1 d D . .
C4 C 0.2359(4) 0.278(2) -0.278(2) 0.049(8) Uani 0.50 1 d PDU A 1
H4A H 0.2450 0.2601 -0.3217 0.074 Uiso 0.50 1 calc PR A 1
H4B H 0.2436 0.2475 -0.2269 0.074 Uiso 0.50 1 calc PR A 1
H4C H 0.2403 0.3336 -0.2666 0.074 Uiso 0.50 1 calc PR A 1
C4A C 0.2215(10) 0.330(2) -0.336(2) 0.083(16) Uani 0.50 1 d PD A 2
H4A1 H 0.2297 0.3089 -0.3796 0.125 Uiso 0.50 1 calc PR A 2
H4A2 H 0.2374 0.3445 -0.2867 0.125 Uiso 0.50 1 calc PR A 2
H4A3 H 0.2097 0.3762 -0.3569 0.125 Uiso 0.50 1 calc PR A 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'
N N 0.0061 0.0033 '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'
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
C1 Ir1 C9 112.4(5) .
C1 Ir1 C8 92.8(5) .
C9 Ir1 C8 38.8(6) .
C1 Ir1 C7 108.2(5) .
C9 Ir1 C7 64.1(6) .
C8 Ir1 C7 36.9(6) .
C1 Ir1 C10 150.0(5) .
C9 Ir1 C10 37.6(5) .
C8 Ir1 C10 62.8(6) .
C7 Ir1 C10 63.3(5) .
C1 Ir1 C6 147.0(5) .
C9 Ir1 C6 62.9(5) .
C8 Ir1 C6 62.7(5) .
C7 Ir1 C6 39.0(5) .
C10 Ir1 C6 36.5(5) .
C1 Ir1 I2 93.9(4) .
C9 Ir1 I2 98.0(4) .
C8 Ir1 I2 134.3(4) .
C7 Ir1 I2 155.3(4) .
C10 Ir1 I2 92.0(4) .
C6 Ir1 I2 118.9(4) .
C1 Ir1 I1 93.8(3) .
C9 Ir1 I1 152.8(4) .
C8 Ir1 I1 137.5(4) .
C7 Ir1 I1 101.8(5) .
C10 Ir1 I1 115.8(4) .
C6 Ir1 I1 91.2(4) .
I2 Ir1 I1 86.92(3) .
C20 Ir2 C25 113.5(5) .
C20 Ir2 C24 93.6(5) .
C25 Ir2 C24 38.7(5) .
C20 Ir2 C28 110.3(5) .
C25 Ir2 C28 64.7(5) .
C24 Ir2 C28 38.9(5) .
C20 Ir2 C27 148.6(5) .
C25 Ir2 C27 63.0(5) .
C24 Ir2 C27 63.9(5) .
C28 Ir2 C27 38.5(5) .
C20 Ir2 C26 151.8(5) .
C25 Ir2 C26 38.3(5) .
C24 Ir2 C26 63.6(5) .
C28 Ir2 C26 62.9(6) .
C27 Ir2 C26 35.9(5) .
C20 Ir2 I4 91.7(3) .
C25 Ir2 I4 96.9(4) .
C24 Ir2 I4 132.3(4) .
C28 Ir2 I4 155.3(4) .
C27 Ir2 I4 119.5(4) .
C26 Ir2 I4 92.4(4) .
C20 Ir2 I3 91.4(4) .
C25 Ir2 I3 154.5(4) .
C24 Ir2 I3 139.5(4) .
C28 Ir2 I3 102.4(3) .
C27 Ir2 I3 92.9(3) .
C26 Ir2 I3 116.7(3) .
I4 Ir2 I3 87.51(3) .
N3 C2 C1 107.8(12) .
N3 C2 C16 116.2(11) .
C1 C2 C16 135.3(12) .
C36 C16 C17 118.8(11) .
C36 C16 C2 119.2(11) .
C17 C16 C2 122.0(11) .
N2 N3 C2 112.8(11) .
N2 N3 C5 118.2(12) .
C2 N3 C5 129.0(12) .
C34 C18 C17 120.1(11) .
C34 C18 C19 121.2(12) .
C17 C18 C19 118.3(11) .
N8 N7 C38 111.7(11) .
N8 N7 C39 120.3(11) .
C38 N7 C39 127.8(12) .
C10 C6 C12 126.0(13) .
C10 C6 C7 107.0(13) .
C12 C6 C7 126.7(14) .
C10 C6 Ir1 71.7(8) .
C12 C6 Ir1 130.2(11) .
C7 C6 Ir1 67.6(8) .
N1 N2 N3 103.6(11) .
N9 C37 C38 104.1(12) .
N9 C37 C35 126.9(11) .
C38 C37 C35 128.8(12) .
N6 N5 N4 103.1(10) .
C35 C36 C16 121.5(12) .
C18 C34 C35 119.7(12) .
C27 C26 C25 109.1(13) .
C27 C26 C29 127.4(13) .
C25 C26 C29 123.4(13) .
C27 C26 Ir2 72.0(8) .
C25 C26 Ir2 67.9(7) .
C29 C26 Ir2 128.8(10) .
N5 N6 C19 113.8(11) .
N5 N6 C23 119.5(11) .
C19 N6 C23 126.6(11) .
C2 C1 N1 100.6(12) .
C2 C1 Ir1 131.8(10) .
N1 C1 Ir1 126.7(9) .
N5 N4 C20 115.3(10) .
N5 N4 C21 114.4(11) .
C20 N4 C21 130.3(12) .
C26 C27 C28 109.1(12) .
C26 C27 C30 128.5(14) .
C28 C27 C30 122.0(12) .
C26 C27 Ir2 72.1(8) .
C28 C27 Ir2 69.0(8) .
C30 C27 Ir2 130.5(10) .
C36 C35 C34 120.2(12) .
C36 C35 C37 116.3(12) .
C34 C35 C37 123.4(12) .
N1 C3 C4A 111.1(19) .
N1 C3 C4 107.5(19) .
C4A C3 C4 51(2) .
N7 C39 C40 111.1(12) .
N6 C19 C20 106.9(10) .
N6 C19 C18 119.5(11) .
C20 C19 C18 133.5(12) .
C7 C8 C9 109.3(13) .
C7 C8 C15 125.8(16) .
C9 C8 C15 124.9(15) .
C7 C8 Ir1 71.7(9) .
C9 C8 Ir1 69.8(8) .
C15 C8 Ir1 125.3(11) .
C18 C17 C16 119.5(11) .
C24 C25 C26 107.7(11) .
C24 C25 C33 127.3(12) .
C26 C25 C33 123.8(13) .
C24 C25 Ir2 71.1(8) .
C26 C25 Ir2 73.8(8) .
C33 C25 Ir2 130.3(10) .
N8 N9 C37 112.8(11) .
N8 N9 C41 117.3(11) .
C37 N9 C41 129.9(12) .
C8 C7 C6 107.4(13) .
C8 C7 C11 131.2(15) .
C6 C7 C11 120.8(15) .
C8 C7 Ir1 71.4(9) .
C6 C7 Ir1 73.4(8) .
C11 C7 Ir1 127.9(10) .
N4 C21 C22 112.5(13) .
N7 C38 C37 106.4(12) .
N7 N8 N9 105.0(10) .
N4 C20 C19 100.8(12) .
N4 C20 Ir2 124.8(9) .
C19 C20 Ir2 133.9(10) .
C24 C28 C27 106.4(12) .
C24 C28 C31 128.0(13) .
C27 C28 C31 124.4(12) .
C24 C28 Ir2 69.9(7) .
C27 C28 Ir2 72.4(8) .
C31 C28 Ir2 132.1(11) .
N2 N1 C1 115.1(11) .
N2 N1 C3 120.9(13) .
C1 N1 C3 123.8(13) .
Cl22 C201 Cl20 110.7(8) .
Cl22 C201 Cl21 111.0(9) .
Cl20 C201 Cl21 109.5(9) .
C25 C24 C28 107.6(11) .
C25 C24 C32 127.1(12) .
C28 C24 C32 125.1(12) .
C25 C24 Ir2 70.2(8) .
C28 C24 Ir2 71.3(8) .
C32 C24 Ir2 127.6(10) .
C10 C9 C8 107.6(13) .
C10 C9 C14 124.1(14) .
C8 C9 C14 126.8(14) .
C10 C9 Ir1 75.1(8) .
C8 C9 Ir1 71.5(8) .
C14 C9 Ir1 129.5(12) .
C6 C10 C9 108.3(13) .
C6 C10 C13 125.2(14) .
C9 C10 C13 126.3(14) .
C6 C10 Ir1 71.8(8) .
C9 C10 Ir1 67.2(8) .
C13 C10 Ir1 130.3(11) .
Cl31 C300 Cl30 116(2) .
Cl31 C300 Cl32 118(2) .
Cl30 C300 Cl32 99.7(18) .
Cl40 C400 Cl40 87(3) 2_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C1 2.043(15) .
Ir1 C9 2.165(13) .
Ir1 C8 2.188(15) .
Ir1 C7 2.192(14) .
Ir1 C10 2.270(13) .
Ir1 C6 2.271(14) .
Ir1 I2 2.7148(12) .
Ir1 I1 2.7274(12) .
Ir2 C20 2.052(15) .
Ir2 C25 2.176(14) .
Ir2 C24 2.188(14) .
Ir2 C28 2.207(14) .
Ir2 C27 2.253(15) .
Ir2 C26 2.255(13) .
Ir2 I4 2.7288(12) .
Ir2 I3 2.7404(11) .
C2 N3 1.363(17) .
C2 C1 1.398(19) .
C2 C16 1.485(17) .
C16 C36 1.381(18) .
C16 C17 1.418(16) .
N3 N2 1.322(16) .
N3 C5 1.477(17) .
C18 C34 1.378(18) .
C18 C17 1.412(17) .
C18 C19 1.477(17) .
N7 N8 1.323(15) .
N7 C38 1.361(17) .
N7 C39 1.461(16) .
C6 C10 1.42(2) .
C6 C12 1.49(2) .
C6 C7 1.49(2) .
N2 N1 1.321(17) .
C37 N9 1.363(17) .
C37 C38 1.387(18) .
C37 C35 1.469(19) .
N5 N6 1.305(14) .
N5 N4 1.351(15) .
C36 C35 1.374(18) .
C22 C21 1.53(2) .
C34 C35 1.401(17) .
C41 N9 1.464(16) .
C26 C27 1.388(19) .
C26 C25 1.455(18) .
C26 C29 1.49(2) .
N6 C19 1.365(17) .
N6 C23 1.474(17) .
C1 N1 1.410(18) .
N4 C20 1.386(17) .
N4 C21 1.468(17) .
C27 C28 1.47(2) .
C27 C30 1.512(18) .
C31 C28 1.476(19) .
C3 N1 1.48(2) .
C3 C4A 1.524(10) .
C3 C4 1.532(7) .
C39 C40 1.492(19) .
C19 C20 1.421(18) .
C8 C7 1.39(2) .
C8 C9 1.45(2) .
C8 C15 1.52(2) .
C25 C24 1.445(19) .
C25 C33 1.503(18) .
N9 N8 1.329(15) .
C7 C11 1.52(2) .
C28 C24 1.462(18) .
Cl21 C201 1.782(15) .
Cl22 C201 1.737(15) .
Cl20 C201 1.773(17) .
C24 C32 1.497(18) .
C9 C10 1.43(2) .
C9 C14 1.49(2) .
C10 C13 1.48(2) .
Cl30 C300 1.69(3) .
Cl32 C300 1.72(4) .
Cl31 C300 1.56(3) .
C400 Cl40 1.97(4) 2_554
C400 Cl40 1.97(4) .
