#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/49/7104974.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_7104974
loop_
_publ_author_name
'Kojima, Takahiko'
'Inui, Yuji'
'Miyazaki, Soushi'
'Shiro, Motoo'
'Fukuzumi, Shunichi'
_publ_section_title
;
 A tetranuclear iridium(iii) complex with a flavin analogue as a
 bridging ligand in different coordination modes and exchangeable anion
 encapsulation in a supramolecular cage.
;
_journal_issue                   43
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6643
_journal_page_last               6645
_journal_paper_doi               10.1039/b911033j
_journal_year                    2009
_chemical_formula_moiety
'C70 H74 Cl2 Ir4 N12 O6, 4.5(C H Cl3), 2(H2 O), 2(F6 P)'
_chemical_formula_sum            'C74.5 H82.5 Cl15.5 F12 Ir4 N12 O8 P2'
_chemical_formula_weight         2882.38
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 122.6940(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   31.4226(7)
_cell_length_b                   24.4702(5)
_cell_length_c                   34.0543(8)
_cell_measurement_reflns_used    67831
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.0
_cell_volume                     22036.3(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        'CrystalStructure (Rigaku & RAC 2007)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'CrystalStructure (Rigaku & RAC 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123.15
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku SATURN'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.076
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            92718
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    5.304
_exptl_absorpt_correction_T_max  0.588
_exptl_absorpt_correction_T_min  0.473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             11096.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.81
_refine_diff_density_min         -2.01
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1048
_refine_ls_number_reflns         25019
_refine_ls_R_factor_gt           0.0778
_refine_ls_shift/su_max          0.0090
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1245P)²+312.9670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2292
_reflns_number_gt                19654
_reflns_number_total             25019
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            b911033j.txt
_cod_data_source_block           Ir-complex
_cod_original_formula_sum        'C74.5 H82.5 Cl15.5 F12 Ir4 N12 O8 P2 '
_cod_database_code               7104974
#BEGIN Tags that were not found in dictionaries:
_verf_plat201_alert_2_a
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 16
RESPONSE: Disordered atoms heavily superimposed, see _publ_section_
exptl_refinement.
;
_verf_plat242_alert_2_a
;
PROBLEM: Check Low Ueq as Compared to Neighbors for C71
RESPONSE: No significant differences found, see _atom_site_U_iso_
or_equiv
;
_verf_plat431_alert_2_a
;
PROBLEM: Short Inter HL..A Contact Cl8 .. Cl21 .. 2.49 Ang.
RESPONSE: Disordered atoms belonging to different groups in the same
assembly, see _atom_site_disorder_assembly and _atom_site_
disorder_group
;
_verf_plat601_alert_2_a
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of . . 1372.00 A**3
RESPONSE: Other solvent molecules not located in the final d-Fourier map.
;
#END Tags that were not found in dictionaries
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 0.286647(16) 0.583616(19) 0.567104(17) 0.05552(14) Uani 1 1 d . . .
Ir2 Ir 0.167438(14) 0.410004(15) 0.488836(13) 0.04159(11) Uani 1 1 d . . .
Cl1 Cl 0.26951(13) 0.59266(12) 0.49042(12) 0.0648(7) Uani 1 1 d . . .
N1 N 0.2153(3) 0.6219(4) 0.5384(3) 0.0518(19) Uani 1 1 d U . .
N2 N 0.1513(3) 0.4923(3) 0.4958(3) 0.0408(15) Uani 1 1 d U . .
N3 N 0.0906(3) 0.5631(3) 0.4758(3) 0.0442(17) Uani 1 1 d U . .
H3N H 0.0595 0.5719 0.4642 0.053 Uiso 1 1 calc R . .
N4 N 0.1127(3) 0.6540(3) 0.4962(3) 0.0451(16) Uani 1 1 d U . .
C1 C 0.1769(4) 0.5859(4) 0.5186(4) 0.0446(18) Uani 1 1 d U . .
C2 C 0.1887(4) 0.5288(4) 0.5185(4) 0.0427(17) Uani 1 1 d U . .
C3 C 0.1011(4) 0.5094(4) 0.4717(3) 0.0423(18) Uani 1 1 d U . .
C4 C 0.1255(4) 0.6025(4) 0.4967(3) 0.0421(17) Uani 1 1 d U . .
C5 C 0.1504(4) 0.6905(4) 0.5152(4) 0.053(2) Uani 1 1 d U . .
C6 C 0.1384(5) 0.7476(5) 0.5127(5) 0.067(3) Uani 1 1 d U . .
H6 H 0.1053 0.7580 0.5018 0.080 Uiso 1 1 calc R . .
C7 C 0.1736(6) 0.7856(5) 0.5259(6) 0.081(3) Uani 1 1 d U . .
H7 H 0.1651 0.8223 0.5240 0.098 Uiso 1 1 calc R . .
C8 C 0.2248(6) 0.7701(6) 0.5431(6) 0.095(4) Uani 1 1 d U . .
H8 H 0.2492 0.7968 0.5508 0.114 Uiso 1 1 calc R . .
C9 C 0.2375(5) 0.7180(5) 0.5479(6) 0.083(3) Uani 1 1 d U . .
H9 H 0.2712 0.7088 0.5609 0.099 Uiso 1 1 calc R . .
C10 C 0.2007(4) 0.6751(5) 0.5339(5) 0.061(2) Uani 1 1 d U . .
O1 O 0.2346(3) 0.5159(3) 0.5395(3) 0.0492(16) Uani 1 1 d U . .
O2 O 0.0670(3) 0.4776(3) 0.4459(3) 0.0533(18) Uani 1 1 d U . .
C11 C 0.3677(6) 0.5812(8) 0.6010(6) 0.092(2) Uani 1 1 d U . .
C12 C 0.3512(5) 0.5375(7) 0.6176(6) 0.083(2) Uani 1 1 d U . .
C13 C 0.3287(5) 0.5602(7) 0.6402(5) 0.0804(19) Uani 1 1 d U . .
C14 C 0.3282(6) 0.6192(7) 0.6358(6) 0.088(2) Uani 1 1 d U . .
C15 C 0.3544(6) 0.6277(8) 0.6114(6) 0.093(2) Uani 1 1 d U . .
C16 C 0.3955(6) 0.5735(9) 0.5762(7) 0.102(3) Uani 1 1 d U . .
H16A H 0.3925 0.6061 0.5592 0.122 Uiso 1 1 calc R . .
H16B H 0.3811 0.5433 0.5550 0.122 Uiso 1 1 calc R . .
H16C H 0.4306 0.5663 0.5989 0.122 Uiso 1 1 calc R . .
C17 C 0.3570(6) 0.4758(7) 0.6145(6) 0.095(3) Uani 1 1 d U . .
H17A H 0.3921 0.4660 0.6338 0.114 Uiso 1 1 calc R . .
H17B H 0.3444 0.4659 0.5827 0.114 Uiso 1 1 calc R . .
H17C H 0.3382 0.4567 0.6249 0.114 Uiso 1 1 calc R . .
C18 C 0.3099(6) 0.5293(7) 0.6652(5) 0.081(3) Uani 1 1 d U . .
H18A H 0.3019 0.5542 0.6821 0.097 Uiso 1 1 calc R . .
H18B H 0.3355 0.5042 0.6866 0.097 Uiso 1 1 calc R . .
H18C H 0.2800 0.5093 0.6431 0.097 Uiso 1 1 calc R . .
C19 C 0.3087(6) 0.6556(7) 0.6576(6) 0.094(3) Uani 1 1 d U . .
H19A H 0.2781 0.6729 0.6337 0.113 Uiso 1 1 calc R . .
H19B H 0.3335 0.6830 0.6760 0.113 Uiso 1 1 calc R . .
H19C H 0.3019 0.6343 0.6773 0.113 Uiso 1 1 calc R . .
C20 C 0.3675(6) 0.6863(8) 0.6031(7) 0.106(3) Uani 1 1 d U . .
H20A H 0.4036 0.6908 0.6207 0.127 Uiso 1 1 calc R . .
H20B H 0.3528 0.7128 0.6131 0.127 Uiso 1 1 calc R . .
H20C H 0.3543 0.6912 0.5705 0.127 Uiso 1 1 calc R . .
Ir3 Ir 0.202550(15) 0.476685(17) 0.784724(13) 0.04712(12) Uani 1 1 d . . .
Ir4 Ir 0.104320(15) 0.332463(15) 0.645968(13) 0.04209(11) Uani 1 1 d . . .
Cl2 Cl 0.14463(12) 0.44433(14) 0.80434(10) 0.0639(7) Uani 1 1 d . . .
N5 N 0.1389(3) 0.5246(3) 0.7374(3) 0.0464(19) Uani 1 1 d . . .
N6 N 0.0899(3) 0.4162(3) 0.6530(3) 0.0385(17) Uani 1 1 d . . .
N7 N 0.0315(3) 0.4899(4) 0.6233(3) 0.0470(19) Uani 1 1 d . . .
H7N H 0.0039 0.5035 0.6005 0.056 Uiso 1 1 calc R . .
N8 N 0.0458(3) 0.5709(3) 0.6647(3) 0.049(2) Uani 1 1 d . . .
C21 C 0.1076(4) 0.4990(4) 0.6972(3) 0.041(2) Uani 1 1 d . . .
C22 C 0.1206(4) 0.4439(4) 0.6906(3) 0.042(2) Uani 1 1 d . . .
C23 C 0.0434(4) 0.4378(4) 0.6190(3) 0.043(2) Uani 1 1 d . . .
C24 C 0.0610(4) 0.5222(4) 0.6618(4) 0.044(2) Uani 1 1 d . . .
C25 C 0.0767(4) 0.5977(4) 0.7056(4) 0.055(3) Uani 1 1 d . . .
C26 C 0.0612(5) 0.6491(5) 0.7122(5) 0.067(3) Uani 1 1 d . . .
H26 H 0.0321 0.6653 0.6878 0.080 Uiso 1 1 calc R . .
C27 C 0.0884(6) 0.6751(6) 0.7538(6) 0.085(5) Uani 1 1 d . . .
H27 H 0.0782 0.7091 0.7580 0.102 Uiso 1 1 calc R A .
C28 C 0.1333(5) 0.6494(6) 0.7916(6) 0.075(4) Uani 1 1 d . . .
H28 H 0.1508 0.6665 0.8205 0.089 Uiso 1 1 calc R . .
C29 C 0.1506(5) 0.6026(5) 0.7864(4) 0.060(3) Uani 1 1 d . . .
H29 H 0.1806 0.5883 0.8112 0.072 Uiso 1 1 calc R A .
C30 C 0.1238(5) 0.5738(5) 0.7433(4) 0.057(3) Uani 1 1 d . . .
O3 O 0.1620(3) 0.4248(3) 0.7243(2) 0.0467(16) Uani 1 1 d . . .
O4 O 0.0119(3) 0.4107(3) 0.5849(3) 0.0539(19) Uani 1 1 d . . .
C31 C 0.2705(5) 0.4551(7) 0.8496(4) 0.072(2) Uani 1 1 d U . .
C32 C 0.2739(5) 0.4365(6) 0.8121(5) 0.067(2) Uani 1 1 d U . .
C33 C 0.2711(4) 0.4841(5) 0.7854(4) 0.058(2) Uani 1 1 d U . .
C34 C 0.2654(4) 0.5313(5) 0.8064(4) 0.058(2) Uani 1 1 d U . .
C35 C 0.2641(5) 0.5138(7) 0.8472(4) 0.070(2) Uani 1 1 d U . .
C36 C 0.2721(6) 0.4212(8) 0.8875(5) 0.089(4) Uani 1 1 d U . .
H36A H 0.2635 0.4438 0.9053 0.107 Uiso 1 1 calc R . .
H36B H 0.3055 0.4066 0.9077 0.107 Uiso 1 1 calc R . .
H36C H 0.2482 0.3917 0.8736 0.107 Uiso 1 1 calc R . .
C37 C 0.2822(6) 0.3797(6) 0.8029(6) 0.081(3) Uani 1 1 d U . .
H37A H 0.2662 0.3549 0.8129 0.097 Uiso 1 1 calc R . .
H37B H 0.3179 0.3723 0.8198 0.097 Uiso 1 1 calc R . .
H37C H 0.2680 0.3750 0.7701 0.097 Uiso 1 1 calc R . .
C38 C 0.2769(5) 0.4844(6) 0.7454(5) 0.065(3) Uani 1 1 d U . .
H38A H 0.3121 0.4813 0.7563 0.078 Uiso 1 1 calc R . .
H38B H 0.2637 0.5179 0.7284 0.078 Uiso 1 1 calc R . .
H38C H 0.2587 0.4541 0.7253 0.078 Uiso 1 1 calc R . .
C39 C 0.2648(6) 0.5882(6) 0.7904(6) 0.076(3) Uani 1 1 d U . .
H39A H 0.2400 0.5910 0.7576 0.091 Uiso 1 1 calc R . .
H39B H 0.2976 0.5971 0.7964 0.091 Uiso 1 1 calc R . .
H39C H 0.2564 0.6132 0.8070 0.091 Uiso 1 1 calc R . .
C40 C 0.2675(5) 0.5499(8) 0.8827(5) 0.082(3) Uani 1 1 d U . .
H40A H 0.2589 0.5864 0.8707 0.098 Uiso 1 1 calc R . .
H40B H 0.3014 0.5493 0.9097 0.098 Uiso 1 1 calc R . .
H40C H 0.2444 0.5377 0.8912 0.098 Uiso 1 1 calc R . .
N9 N 0.1220(2) 0.3860(3) 0.52057(16) 0.035(3) Uiso 0.516(10) 1 d PG A 1
N10 N 0.23610(18) 0.3872(3) 0.63739(19) 0.020(2) Uiso 0.516(10) 1 d PG A 1
N11 N 0.1659(2) 0.3595(3) 0.64106(16) 0.039(3) Uiso 0.516(10) 1 d PG A 1
N12 N 0.08382(19) 0.3532(3) 0.5763(2) 0.040(3) Uiso 0.516(10) 1 d PG A 1
C41 C 0.15154(17) 0.3820(2) 0.56797(16) 0.033(3) Uiso 0.516(10) 1 d PG A 1
C42 C 0.20498(18) 0.3953(3) 0.59060(19) 0.038(4) Uiso 0.516(10) 1 d PG A 1
C43 C 0.2171(2) 0.3662(3) 0.66204(16) 0.055(5) Uiso 0.516(10) 1 d PG A 1
C44 C 0.13277(18) 0.3648(2) 0.59555(16) 0.033(3) Uiso 0.516(10) 1 d PG A 1
C45 C 0.05414(17) 0.3557(3) 0.5296(2) 0.046(6) Uiso 0.516(10) 1 d PG A 1
C46 C 0.00152(18) 0.3414(4) 0.5079(3) 0.038(4) Uiso 0.516(10) 1 d PG A 1
H46 H -0.0120 0.3348 0.5259 0.045 Uiso 0.516(10) 1 calc PR A 1
C47 C -0.02810(19) 0.3376(4) 0.4602(3) 0.040(4) Uiso 0.516(10) 1 d PG A 1
H47 H -0.0625 0.3304 0.4455 0.048 Uiso 0.516(10) 1 calc PR A 1
C48 C -0.0072(2) 0.3445(4) 0.4342(2) 0.068(7) Uiso 0.516(10) 1 d PG A 1
H48 H -0.0266 0.3357 0.4027 0.082 Uiso 0.516(10) 1 calc PR A 1
C49 C 0.0420(2) 0.3642(4) 0.45251(17) 0.066(7) Uiso 0.516(10) 1 d PG A 1
H49 H 0.0533 0.3736 0.4332 0.079 Uiso 0.516(10) 1 calc PR A 1
C50 C 0.07391(19) 0.3692(3) 0.50213(17) 0.036(7) Uiso 0.516(10) 1 d PG A 1
O5 O 0.2202(2) 0.4113(4) 0.5660(2) 0.048(3) Uiso 0.516(10) 1 d PG A 1
O6 O 0.2464(3) 0.3514(4) 0.70359(17) 0.065(4) Uiso 0.516(10) 1 d PG A 1
N9A N 0.1000(2) 0.3518(3) 0.57906(18) 0.023(3) Uiso 0.484(10) 1 d PG A 2
N10A N 0.2318(2) 0.3950(3) 0.64658(19) 0.073(7) Uiso 0.484(10) 1 d PG A 2
N11A N 0.1985(2) 0.4055(3) 0.5657(2) 0.055(5) Uiso 0.484(10) 1 d PG A 2
N12A N 0.1162(2) 0.3826(3) 0.50735(16) 0.039(4) Uiso 0.484(10) 1 d PG A 2
C41A C 0.14545(19) 0.3697(2) 0.58793(16) 0.024(3) Uiso 0.484(10) 1 d PG A 2
C42A C 0.1873(2) 0.3729(3) 0.63653(16) 0.037(4) Uiso 0.484(10) 1 d PG A 2
C43A C 0.24095(19) 0.3960(3) 0.6042(2) 0.042(4) Uiso 0.484(10) 1 d PG A 2
C44A C 0.15330(19) 0.3859(2) 0.55240(17) 0.029(3) Uiso 0.484(10) 1 d PG A 2
C45A C 0.0708(2) 0.3663(3) 0.49769(16) 0.045(9) Uiso 0.484(10) 1 d PG A 2
C46A C 0.0297(2) 0.3645(4) 0.44933(17) 0.032(4) Uiso 0.484(10) 1 d PG A 2
H46A H 0.0356 0.3703 0.4257 0.038 Uiso 0.484(10) 1 calc PR A 2
C47A C -0.0181(2) 0.3539(4) 0.4390(2) 0.033(4) Uiso 0.484(10) 1 d PG A 2
H47A H -0.0448 0.3505 0.4080 0.040 Uiso 0.484(10) 1 calc PR A 2
C48A C -0.02674(19) 0.3482(4) 0.4741(3) 0.049(5) Uiso 0.484(10) 1 d PG A 2
H48A H -0.0601 0.3474 0.4662 0.059 Uiso 0.484(10) 1 calc PR A 2
C49A C 0.0119(2) 0.3437(4) 0.5214(2) 0.041(4) Uiso 0.484(10) 1 d PG A 2
H49A H 0.0050 0.3344 0.5439 0.050 Uiso 0.484(10) 1 calc PR A 2
C50A C 0.06245(19) 0.3539(3) 0.53354(19) 0.031(5) Uiso 0.484(10) 1 d PG A 2
O5A O 0.1798(3) 0.3574(4) 0.66679(16) 0.045(3) Uiso 0.484(10) 1 d PG A 2
O6A O 0.2827(2) 0.4067(4) 0.6144(3) 0.050(4) Uiso 0.484(10) 1 d PG A 2
C51 C 0.1364(4) 0.3852(5) 0.4170(3) 0.058(3) Uani 1 1 d . . .
C52 C 0.1734(5) 0.4282(5) 0.4297(4) 0.059(3) Uani 1 1 d . . .
C53 C 0.2210(4) 0.4090(5) 0.4683(4) 0.052(3) Uani 1 1 d . . .
C54 C 0.2135(4) 0.3541(5) 0.4787(4) 0.053(3) Uani 1 1 d . . .
C55 C 0.1633(5) 0.3382(5) 0.4491(4) 0.061(3) Uani 1 1 d . . .
C56 C 0.0844(5) 0.3844(7) 0.3770(4) 0.078(4) Uani 1 1 d . . .
H56A H 0.0841 0.3781 0.3491 0.093 Uiso 1 1 calc R . .
H56B H 0.0686 0.4189 0.3748 0.093 Uiso 1 1 calc R . .
H56C H 0.0661 0.3557 0.3809 0.093 Uiso 1 1 calc R . .
C57 C 0.1626(6) 0.4829(6) 0.4064(5) 0.073(4) Uani 1 1 d . . .
H57A H 0.1276 0.4920 0.3932 0.088 Uiso 1 1 calc R . .
H57B H 0.1695 0.4816 0.3822 0.088 Uiso 1 1 calc R . .
H57C H 0.1836 0.5100 0.4290 0.088 Uiso 1 1 calc R . .
C58 C 0.2711(5) 0.4382(6) 0.4906(5) 0.070(3) Uani 1 1 d . . .
H58A H 0.2938 0.4237 0.5213 0.083 Uiso 1 1 calc R . .
H58B H 0.2661 0.4765 0.4927 0.083 Uiso 1 1 calc R . .
H58C H 0.2852 0.4329 0.4719 0.083 Uiso 1 1 calc R . .
C59 C 0.2556(4) 0.3213(5) 0.5179(4) 0.059(3) Uani 1 1 d . . .
H59A H 0.2759 0.3054 0.5076 0.071 Uiso 1 1 calc R . .
H59B H 0.2415 0.2929 0.5269 0.071 Uiso 1 1 calc R . .
H59C H 0.2762 0.3448 0.5441 0.071 Uiso 1 1 calc R . .
C60 C 0.1402(6) 0.2865(5) 0.4466(6) 0.081(4) Uani 1 1 d . . .
H60A H 0.1557 0.2713 0.4773 0.097 Uiso 1 1 calc R . .
H60B H 0.1447 0.2619 0.4271 0.097 Uiso 1 1 calc R . .
H60C H 0.1047 0.2917 0.4336 0.097 Uiso 1 1 calc R . .
C61 C 0.0466(5) 0.2788(5) 0.6392(5) 0.059(3) Uani 1 1 d . . .
C62 C 0.0843(5) 0.2478(4) 0.6358(5) 0.061(3) Uani 1 1 d . . .
C63 C 0.1317(5) 0.2537(4) 0.6783(5) 0.062(3) Uani 1 1 d . . .
C64 C 0.1245(5) 0.2887(4) 0.7087(4) 0.056(3) Uani 1 1 d . . .
C65 C 0.0714(5) 0.3029(5) 0.6837(4) 0.058(3) Uani 1 1 d . . .
C66 C -0.0092(5) 0.2802(6) 0.6043(5) 0.067(3) Uani 1 1 d . . .
H66A H -0.0156 0.2778 0.5734 0.080 Uiso 1 1 calc R . .
H66B H -0.0228 0.3138 0.6075 0.080 Uiso 1 1 calc R . .
H66C H -0.0249 0.2499 0.6096 0.080 Uiso 1 1 calc R . .
C67 C 0.0732(7) 0.2134(5) 0.5949(6) 0.082(4) Uani 1 1 d . . .
H67A H 0.0416 0.2246 0.5679 0.098 Uiso 1 1 calc R . .
H67B H 0.0712 0.1757 0.6015 0.098 Uiso 1 1 calc R . .
H67C H 0.0998 0.2180 0.5892 0.098 Uiso 1 1 calc R . .
C68 C 0.1795(7) 0.2263(7) 0.6918(7) 0.099(6) Uani 1 1 d . . .
H68A H 0.1831 0.2253 0.6656 0.119 Uiso 1 1 calc R . .
H68B H 0.1792 0.1896 0.7018 0.119 Uiso 1 1 calc R . .
H68C H 0.2073 0.2460 0.7169 0.119 Uiso 1 1 calc R . .
C69 C 0.1637(6) 0.3017(6) 0.7561(4) 0.077(4) Uani 1 1 d . . .
H69A H 0.1579 0.3375 0.7637 0.092 Uiso 1 1 calc R . .
H69B H 0.1960 0.3009 0.7592 0.092 Uiso 1 1 calc R . .
H69C H 0.1634 0.2753 0.7768 0.092 Uiso 1 1 calc R . .
C70 C 0.0475(6) 0.3378(5) 0.7015(5) 0.066(3) Uani 1 1 d . . .
H70A H 0.0707 0.3661 0.7207 0.079 Uiso 1 1 calc R . .
H70B H 0.0389 0.3162 0.7197 0.079 Uiso 1 1 calc R . .
H70C H 0.0175 0.3540 0.6758 0.079 Uiso 1 1 calc R . .
P1 P 0.15352(12) 0.55317(14) 0.61857(11) 0.0586(7) Uani 1 1 d . . .
F1 F 0.2047(3) 0.5786(4) 0.6610(3) 0.094(3) Uani 1 1 d . . .
F2 F 0.1251(4) 0.5829(4) 0.6407(4) 0.104(3) Uani 1 1 d . . .
F3 F 0.1029(5) 0.5304(5) 0.5772(5) 0.148(5) Uani 1 1 d . . .
F4 F 0.1843(4) 0.5262(4) 0.5988(3) 0.089(3) Uani 1 1 d . . .
F5 F 0.1464(4) 0.6072(4) 0.5904(3) 0.094(3) Uani 1 1 d . . .
F6 F 0.1618(4) 0.4999(4) 0.6477(3) 0.088(3) Uani 1 1 d . . .
P2 P 0.2249(2) 0.2189(2) 0.59983(19) 0.1005(13) Uani 1 1 d U . .
F7 F 0.2660(5) 0.2622(6) 0.6065(4) 0.135(3) Uani 1 1 d U . .
F8 F 0.1955(5) 0.2183(6) 0.5468(4) 0.135(3) Uani 1 1 d U . .
F9 F 0.1846(5) 0.1763(4) 0.5963(4) 0.108(2) Uani 1 1 d U . .
F10 F 0.2559(5) 0.2097(5) 0.6531(4) 0.117(3) Uani 1 1 d U . .
F11 F 0.1953(5) 0.2661(4) 0.6031(4) 0.131(3) Uani 1 1 d U . .
F12 F 0.2577(6) 0.1739(6) 0.5963(5) 0.146(3) Uani 1 1 d U . .
C71 C 0.4743(4) 0.9985(3) 0.2359(4) 0.085(8) Uiso 0.50 1 d PG B -3
H71 H 0.4397 0.9944 0.2256 0.102 Uiso 0.50 1 d PG B -3
Cl3 Cl 0.5033(8) 0.9334(2) 0.2481(6) 0.108(3) Uiso 0.50 1 d PG B -3
Cl4 Cl 0.4787(5) 1.0308(4) 0.1917(3) 0.113(3) Uiso 0.50 1 d PG B -3
Cl5 Cl 0.5052(5) 1.0391(4) 0.2870(3) 0.132(4) Uiso 0.50 1 d PG B -3
C72 C 0.1601(2) 0.29107(18) 0.16002(17) 0.166(13) Uani 1 1 d G . .
H72 H 0.1497 0.3279 0.1469 0.199 Uiso 1 1 d G . .
Cl6 Cl 0.1864(2) 0.2934(3) 0.22089(18) 0.152(3) Uani 1 1 d G . .
Cl7 Cl 0.1069(2) 0.2472(3) 0.1334(2) 0.212(5) Uani 1 1 d G . .
Cl8 Cl 0.2059(3) 0.2661(3) 0.1494(3) 0.187(4) Uani 1 1 d G . .
C73 C 0.9090(2) 0.1610(2) 0.0057(2) 0.27(3) Uani 1 1 d G . .
H73 H 0.8776 0.1785 -0.0187 0.326 Uiso 1 1 d G . .
Cl9 Cl 0.9591(3) 0.2089(3) 0.0289(3) 0.164(3) Uani 1 1 d G . .
Cl10 Cl 0.9013(3) 0.1376(3) 0.0507(3) 0.181(3) Uani 1 1 d G . .
Cl11 Cl 0.9230(4) 0.1050(3) -0.0183(3) 0.192(4) Uani 1 1 d G . .
C74 C 0.9452(3) 0.9063(3) -0.0211(3) 0.24(2) Uani 1 1 d G . .
H74 H 0.9771 0.9194 -0.0165 0.284 Uiso 1 1 d G . .
Cl12 Cl 0.9581(4) 0.8650(3) 0.0267(4) 0.210(5) Uani 1 1 d G . .
Cl13 Cl 0.9080(5) 0.9630(3) -0.0253(3) 0.229(5) Uani 1 1 d G . .
Cl14 Cl 0.9120(6) 0.8676(5) -0.0732(4) 0.349(11) Uani 1 1 d G . .
C75 C 0.3825(3) 0.1521(3) 0.1490(2) 0.27(3) Uani 1 1 d G . .
H75 H 0.3874 0.1206 0.1689 0.324 Uiso 1 1 d G . .
Cl15 Cl 0.3209(2) 0.1788(5) 0.1251(4) 0.222(5) Uani 1 1 d G . .
Cl16 Cl 0.4277(2) 0.2031(4) 0.18290(18) 0.180(4) Uani 1 1 d G . .
Cl17 Cl 0.3900(5) 0.1314(6) 0.1034(4) 0.71(3) Uani 1 1 d G . .
O7 O 0.9807(6) 0.2313(6) 0.1552(5) 0.067(5) Uiso 0.60(2) 1 d P C 4
O8 O 0.9634(6) 0.2000(6) 0.1765(5) 0.035(5) Uiso 0.40(2) 1 d P C 5
O9 O 0.0172(5) 0.8552(6) 0.1568(5) 0.049(3) Uiso 0.510(4) 1 d P D 6
O10 O 0.0369(6) 0.8491(7) 0.2134(5) 0.008(4) Uiso 0.239(15) 1 d P E 7
O11 O 0.0693(7) 0.8013(7) 0.2452(6) 0.017(5) Uiso 0.252(15) 1 d P F 8
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.017 0.010
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -1.444 7.990
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.102 0.094
;
International Tables for Crystallography
(1992, 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
N1 Ir1 C15 120.5(6) . . ?
N1 Ir1 C12 155.7(5) . . ?
C15 Ir1 C12 62.9(7) . . ?
N1 Ir1 C14 101.1(5) . . ?
C15 Ir1 C14 40.1(7) . . ?
C12 Ir1 C14 65.4(7) . . ?
N1 Ir1 O1 77.0(3) . . ?
C15 Ir1 O1 159.2(5) . . ?
C12 Ir1 O1 96.4(5) . . ?
C14 Ir1 O1 131.1(5) . . ?
N1 Ir1 C11 155.3(6) . . ?
C15 Ir1 C11 36.1(7) . . ?
C12 Ir1 C11 38.9(6) . . ?
C14 Ir1 C11 65.2(7) . . ?
O1 Ir1 C11 127.7(6) . . ?
N1 Ir1 C13 118.9(5) . . ?
C15 Ir1 C13 64.1(6) . . ?
C12 Ir1 C13 38.2(6) . . ?
C14 Ir1 C13 39.2(6) . . ?
O1 Ir1 C13 98.4(5) . . ?
C11 Ir1 C13 64.4(6) . . ?
N1 Ir1 Cl1 84.0(3) . . ?
C15 Ir1 Cl1 106.2(5) . . ?
C12 Ir1 Cl1 119.1(5) . . ?
C14 Ir1 Cl1 143.2(5) . . ?
O1 Ir1 Cl1 85.7(2) . . ?
C11 Ir1 Cl1 95.3(5) . . ?
C13 Ir1 Cl1 157.1(4) . . ?
N2 Ir2 N12A 90.0(3) . . ?
N2 Ir2 C53 108.9(4) . . ?
N12A Ir2 C53 161.0(4) . . ?
N2 Ir2 C54 147.6(4) . . ?
N12A Ir2 C54 122.0(4) . . ?
C53 Ir2 C54 39.2(5) . . ?
N2 Ir2 C52 93.2(4) . . ?
N12A Ir2 C52 143.0(4) . . ?
C53 Ir2 C52 38.9(4) . . ?
C54 Ir2 C52 65.0(4) . . ?
N2 Ir2 C51 113.7(4) . . ?
N12A Ir2 C51 107.1(4) . . ?
C53 Ir2 C51 65.4(5) . . ?
C54 Ir2 C51 64.7(4) . . ?
C52 Ir2 C51 39.0(5) . . ?
N2 Ir2 C55 153.8(4) . . ?
N12A Ir2 C55 97.4(4) . . ?
C53 Ir2 C55 65.3(5) . . ?
C54 Ir2 C55 37.5(5) . . ?
C52 Ir2 C55 66.1(5) . . ?
C51 Ir2 C55 40.1(5) . . ?
N2 Ir2 O5 85.7(3) . . ?
N12A Ir2 O5 81.68(19) . . ?
C53 Ir2 O5 99.8(3) . . ?
C54 Ir2 O5 93.6(4) . . ?
C52 Ir2 O5 135.3(4) . . ?
C51 Ir2 O5 158.1(4) . . ?
C55 Ir2 O5 120.1(4) . . ?
N2 Ir2 N11A 84.0(3) . . ?
N12A Ir2 N11A 64.04(13) . . ?
C53 Ir2 N11A 117.1(3) . . ?
C54 Ir2 N11A 104.5(3) . . ?
C52 Ir2 N11A 152.9(4) . . ?
C51 Ir2 N11A 160.9(4) . . ?
C55 Ir2 N11A 121.8(4) . . ?
O5 Ir2 N11A 17.78(18) . . ?
N2 Ir2 N9 86.7(3) . . ?
N12A Ir2 N9 9.4(2) . . ?
C53 Ir2 N9 162.4(4) . . ?
C54 Ir2 N9 124.0(4) . . ?
C52 Ir2 N9 151.9(4) . . ?
C51 Ir2 N9 116.5(4) . . ?
C55 Ir2 N9 104.1(4) . . ?
O5 Ir2 N9 72.70(15) . . ?
N11A Ir2 N9 54.97(19) . . ?
N2 Ir2 C44A 87.8(3) . . ?
N12A Ir2 C44A 32.26(7) . . ?
C53 Ir2 C44A 144.8(3) . . ?
C54 Ir2 C44A 116.0(3) . . ?
C52 Ir2 C44A 175.2(4) . . ?
C51 Ir2 C44A 136.5(4) . . ?
C55 Ir2 C44A 111.6(4) . . ?
O5 Ir2 C44A 49.42(17) . . ?
N11A Ir2 C44A 31.83(7) . . ?
N9 Ir2 C44A 23.42(18) . . ?
C1 N1 C10 114.4(9) . . ?
C1 N1 Ir1 112.4(7) . . ?
C10 N1 Ir1 133.1(7) . . ?
C2 N2 C3 120.1(8) . . ?
C2 N2 Ir2 120.6(6) . . ?
C3 N2 Ir2 118.9(6) . . ?
C4 N3 C3 124.5(9) . . ?
C4 N4 C5 116.4(9) . . ?
N1 C1 C4 122.3(9) . . ?
N1 C1 C2 118.1(9) . . ?
C4 C1 C2 119.5(9) . . ?
O1 C2 N2 122.7(9) . . ?
O1 C2 C1 117.3(9) . . ?
N2 C2 C1 120.0(9) . . ?
O2 C3 N3 120.8(9) . . ?
O2 C3 N2 120.3(8) . . ?
N3 C3 N2 118.9(8) . . ?
N4 C4 N3 121.6(9) . . ?
N4 C4 C1 122.0(9) . . ?
N3 C4 C1 116.5(9) . . ?
N4 C5 C10 122.0(10) . . ?
N4 C5 C6 118.9(10) . . ?
C10 C5 C6 118.9(10) . . ?
C7 C6 C5 121.1(13) . . ?
C6 C7 C8 120.0(13) . . ?
C9 C8 C7 120.1(13) . . ?
C8 C9 C10 122.0(14) . . ?
N1 C10 C5 122.5(10) . . ?
N1 C10 C9 120.0(11) . . ?
C5 C10 C9 117.5(11) . . ?
C2 O1 Ir1 115.0(6) . . ?
C15 C11 C12 107.6(18) . . ?
C15 C11 C16 127.8(18) . . ?
C12 C11 C16 124.5(18) . . ?
C15 C11 Ir1 70.6(10) . . ?
C12 C11 Ir1 69.9(9) . . ?
C16 C11 Ir1 125.1(12) . . ?
C13 C12 C11 108.5(17) . . ?
C13 C12 C17 122.7(16) . . ?
C11 C12 C17 128.8(17) . . ?
C13 C12 Ir1 72.2(9) . . ?
C11 C12 Ir1 71.1(9) . . ?
C17 C12 Ir1 124.1(11) . . ?
C12 C13 C14 108.4(15) . . ?
C12 C13 C18 125.8(16) . . ?
C14 C13 C18 125.8(16) . . ?
C12 C13 Ir1 69.6(9) . . ?
C14 C13 Ir1 69.7(9) . . ?
C18 C13 Ir1 127.5(10) . . ?
C13 C14 C15 102.9(16) . . ?
C13 C14 C19 121.8(16) . . ?
C15 C14 C19 135.0(17) . . ?
C13 C14 Ir1 71.2(9) . . ?
C15 C14 Ir1 68.8(10) . . ?
C19 C14 Ir1 127.8(11) . . ?
C11 C15 C14 112.5(17) . . ?
C11 C15 C20 126.1(19) . . ?
C14 C15 C20 121.2(19) . . ?
C11 C15 Ir1 73.3(11) . . ?
C14 C15 Ir1 71.0(9) . . ?
C20 C15 Ir1 127.0(11) . . ?
N5 Ir3 C32 156.8(4) . . ?
N5 Ir3 C31 157.4(5) . . ?
C32 Ir3 C31 38.4(5) . . ?
N5 Ir3 C33 119.3(4) . . ?
C32 Ir3 C33 39.5(5) . . ?
C31 Ir3 C33 65.0(5) . . ?
N5 Ir3 O3 76.8(3) . . ?
C32 Ir3 O3 94.9(4) . . ?
C31 Ir3 O3 125.7(5) . . ?
C33 Ir3 O3 97.6(4) . . ?
N5 Ir3 C35 119.5(5) . . ?
C32 Ir3 C35 66.0(6) . . ?
C31 Ir3 C35 39.3(6) . . ?
C33 Ir3 C35 66.0(5) . . ?
O3 Ir3 C35 160.7(5) . . ?
N5 Ir3 C34 103.3(4) . . ?
C32 Ir3 C34 65.6(5) . . ?
C31 Ir3 C34 65.4(5) . . ?
C33 Ir3 C34 38.5(5) . . ?
O3 Ir3 C34 130.7(4) . . ?
C35 Ir3 C34 39.9(5) . . ?
N5 Ir3 Cl2 81.3(3) . . ?
C32 Ir3 Cl2 120.2(4) . . ?
C31 Ir3 Cl2 96.6(4) . . ?
C33 Ir3 Cl2 159.5(3) . . ?
O3 Ir3 Cl2 85.7(2) . . ?
C35 Ir3 Cl2 106.1(4) . . ?
C34 Ir3 Cl2 143.6(3) . . ?
N11 Ir4 C62 119.2(4) . . ?
N11 Ir4 N6 88.1(3) . . ?
C62 Ir4 N6 152.1(4) . . ?
N11 Ir4 C61 158.3(4) . . ?
C62 Ir4 C61 39.9(5) . . ?
N6 Ir4 C61 112.3(4) . . ?
N11 Ir4 C63 100.9(4) . . ?
C62 Ir4 C63 38.5(5) . . ?
N6 Ir4 C63 148.2(4) . . ?
C61 Ir4 C63 65.7(5) . . ?
N11 Ir4 C64 115.9(4) . . ?
C62 Ir4 C64 65.3(5) . . ?
N6 Ir4 C64 109.4(4) . . ?
C61 Ir4 C64 65.3(5) . . ?
C63 Ir4 C64 39.4(5) . . ?
N11 Ir4 N12 65.51(13) . . ?
C62 Ir4 N12 99.4(4) . . ?
N6 Ir4 N12 86.7(3) . . ?
C61 Ir4 N12 107.0(4) . . ?
C63 Ir4 N12 124.9(4) . . ?
C64 Ir4 N12 163.8(4) . . ?
N11 Ir4 C65 153.4(4) . . ?
C62 Ir4 C65 65.1(5) . . ?
N6 Ir4 C65 93.2(4) . . ?
C61 Ir4 C65 38.1(5) . . ?
C63 Ir4 C65 65.5(5) . . ?
C64 Ir4 C65 39.2(5) . . ?
N12 Ir4 C65 141.1(4) . . ?
N11 Ir4 O5A 19.81(18) . . ?
C62 Ir4 O5A 120.1(5) . . ?
N6 Ir4 O5A 87.4(3) . . ?
C61 Ir4 O5A 156.9(4) . . ?
C63 Ir4 O5A 91.2(4) . . ?
C64 Ir4 O5A 97.6(4) . . ?
N12 Ir4 O5A 85.24(18) . . ?
C65 Ir4 O5A 133.7(4) . . ?
N11 Ir4 N9A 54.49(19) . . ?
C62 Ir4 N9A 100.8(4) . . ?
N6 Ir4 N9A 90.6(3) . . ?
C61 Ir4 N9A 115.6(4) . . ?
C63 Ir4 N9A 119.5(4) . . ?
C64 Ir4 N9A 158.3(4) . . ?
N12 Ir4 N9A 11.8(2) . . ?
C65 Ir4 N9A 151.9(4) . . ?
O5A Ir4 N9A 74.30(16) . . ?
N11 Ir4 C44 32.63(7) . . ?
C62 Ir4 C44 112.7(4) . . ?
N6 Ir4 C44 87.1(3) . . ?
C61 Ir4 C44 136.6(4) . . ?
C63 Ir4 C44 116.7(4) . . ?
C64 Ir4 C44 146.0(4) . . ?
N12 Ir4 C44 32.88(7) . . ?
C65 Ir4 C44 173.9(4) . . ?
O5A Ir4 C44 52.39(17) . . ?
N9A Ir4 C44 22.08(18) . . ?
C21 N5 C30 116.6(9) . . ?
C21 N5 Ir3 113.0(6) . . ?
C30 N5 Ir3 130.1(7) . . ?
C22 N6 C23 120.6(8) . . ?
C22 N6 Ir4 121.2(6) . . ?
C23 N6 Ir4 117.6(6) . . ?
C23 N7 C24 124.1(8) . . ?
C24 N8 C25 115.4(9) . . ?
N5 C21 C24 122.3(9) . . ?
N5 C21 C22 118.6(8) . . ?
C24 C21 C22 119.0(9) . . ?
O3 C22 N6 123.3(9) . . ?
O3 C22 C21 115.9(8) . . ?
N6 C22 C21 120.7(9) . . ?
O4 C23 N7 118.6(9) . . ?
O4 C23 N6 121.8(8) . . ?
N7 C23 N6 119.6(8) . . ?
N8 C24 N7 120.8(9) . . ?
N8 C24 C21 123.5(9) . . ?
N7 C24 C21 115.7(9) . . ?
N8 C25 C26 118.5(11) . . ?
N8 C25 C30 122.0(10) . . ?
C26 C25 C30 119.4(11) . . ?
C27 C26 C25 120.6(13) . . ?
C26 C27 C28 119.2(12) . . ?
C29 C28 C27 122.3(12) . . ?
C28 C29 C30 120.6(13) . . ?
N5 C30 C29 122.4(11) . . ?
N5 C30 C25 120.0(10) . . ?
C29 C30 C25 117.6(11) . . ?
C22 O3 Ir3 115.7(6) . . ?
C32 C31 C35 110.0(12) . . ?
C32 C31 C36 127.7(15) . . ?
C35 C31 C36 122.2(14) . . ?
C32 C31 Ir3 70.6(7) . . ?
C35 C31 Ir3 70.6(7) . . ?
C36 C31 Ir3 124.7(10) . . ?
C31 C32 C33 107.5(13) . . ?
C31 C32 C37 127.0(13) . . ?
C33 C32 C37 125.4(13) . . ?
C31 C32 Ir3 70.9(8) . . ?
C33 C32 Ir3 70.4(7) . . ?
C37 C32 Ir3 126.9(10) . . ?
C34 C33 C32 108.4(11) . . ?
C34 C33 C38 125.3(12) . . ?
C32 C33 C38 126.1(12) . . ?
C34 C33 Ir3 71.0(7) . . ?
C32 C33 Ir3 70.1(7) . . ?
C38 C33 Ir3 128.1(9) . . ?
C33 C34 C35 108.4(12) . . ?
C33 C34 C39 123.6(12) . . ?
C35 C34 C39 127.8(13) . . ?
C33 C34 Ir3 70.5(7) . . ?
C35 C34 Ir3 70.0(7) . . ?
C39 C34 Ir3 128.6(9) . . ?
C31 C35 C40 127.5(14) . . ?
C31 C35 C34 105.6(12) . . ?
C40 C35 C34 125.5(14) . . ?
C31 C35 Ir3 70.1(7) . . ?
C40 C35 Ir3 134.4(10) . . ?
C34 C35 Ir3 70.1(7) . . ?
C50 N9 C41 113.8 . . ?
C50 N9 Ir2 133.39(19) . . ?
C41 N9 Ir2 112.29(18) . . ?
C42 N10 C43 119.9 . . ?
C44 N11 C43 123.8 . . ?
C44 N11 Ir4 87.10(18) . . ?
C43 N11 Ir4 148.54(19) . . ?
C44 N12 C45 116.8 . . ?
C44 N12 Ir4 85.93(18) . . ?
C45 N12 Ir4 156.61(19) . . ?
N9 C41 C44 123.1 . . ?
N9 C41 C42 117.6 . . ?
C44 C41 C42 119.3 . . ?
O5 C42 N10 123.1 . . ?
O5 C42 C41 118.1 . . ?
N10 C42 C41 118.7 . . ?
O6 C43 N10 120.3 . . ?
O6 C43 N11 119.4 . . ?
N10 C43 N11 120.2 . . ?
N11 C44 N12 121.5 . . ?
N11 C44 C41 117.3 . . ?
N12 C44 C41 121.2 . . ?
N11 C44 Ir4 60.27(17) . . ?
N12 C44 Ir4 61.19(17) . . ?
C41 C44 Ir4 177.1(2) . . ?
N12 C45 C50 121.5 . . ?
N12 C45 C46 117.8 . . ?
C50 C45 C46 120.6 . . ?
C47 C46 C45 118.7 . . ?
C48 C47 C46 120.1 . . ?
C47 C48 C49 123.6 . . ?
C48 C49 C50 117.1 . . ?
N9 C50 C45 123.0 . . ?
N9 C50 C49 118.1 . . ?
C45 C50 C49 118.9 . . ?
C42 O5 Ir2 118.92(15) . . ?
C50A N9A C41A 113.8 . . ?
C50A N9A Ir4 134.87(19) . . ?
C41A N9A Ir4 111.04(19) . . ?
C42A N10A C43A 115.9 . . ?
C43A N11A C44A 127.6 . . ?
C43A N11A Ir2 138.8(2) . . ?
C44A N11A Ir2 84.79(18) . . ?
C44A N12A C45A 116.8 . . ?
C44A N12A Ir2 89.53(19) . . ?
C45A N12A Ir2 153.62(19) . . ?
N9A C41A C44A 123.1 . . ?
N9A C41A C42A 117.6 . . ?
C44A C41A C42A 119.3 . . ?
O5A C42A N10A 123.1 . . ?
O5A C42A C41A 118.1 . . ?
N10A C42A C41A 118.7 . . ?
O6A C43A N11A 128.9 . . ?
O6A C43A N10A 116.3 . . ?
N11A C43A N10A 109.0 . . ?
N11A C44A N12A 121.4 . . ?
N11A C44A C41A 117.3 . . ?
N12A C44A C41A 121.2 . . ?
N11A C44A Ir2 63.39(18) . . ?
N12A C44A Ir2 58.21(18) . . ?
C41A C44A Ir2 177.3(3) . . ?
N12A C45A C50A 121.5 . . ?
N12A C45A C46A 117.8 . . ?
C50A C45A C46A 120.6 . . ?
C47A C46A C45A 118.7 . . ?
C48A C47A C46A 120.1 . . ?
C47A C48A C49A 123.6 . . ?
C48A C49A C50A 117.1 . . ?
N9A C50A C45A 123.0 . . ?
N9A C50A C49A 118.1 . . ?
C45A C50A C49A 118.9 . . ?
C42A O5A Ir4 118.81(14) . . ?
C52 C51 C56 127.1(12) . . ?
C52 C51 C55 107.2(10) . . ?
C56 C51 C55 125.3(13) . . ?
C52 C51 Ir2 70.3(6) . . ?
C56 C51 Ir2 130.5(9) . . ?
C55 C51 Ir2 70.2(6) . . ?
C53 C52 C51 107.9(10) . . ?
C53 C52 C57 127.1(13) . . ?
C51 C52 C57 125.0(11) . . ?
C53 C52 Ir2 69.7(6) . . ?
C51 C52 Ir2 70.7(6) . . ?
C57 C52 Ir2 124.4(8) . . ?
C52 C53 C54 107.5(10) . . ?
C52 C53 C58 126.5(11) . . ?
C54 C53 C58 125.6(10) . . ?
C52 C53 Ir2 71.4(6) . . ?
C54 C53 Ir2 70.6(6) . . ?
C58 C53 Ir2 128.4(8) . . ?
C55 C54 C53 110.8(10) . . ?
C55 C54 C59 127.0(12) . . ?
C53 C54 C59 122.2(11) . . ?
C55 C54 Ir2 72.4(6) . . ?
C53 C54 Ir2 70.1(6) . . ?
C59 C54 Ir2 122.8(7) . . ?
C54 C55 C60 128.9(12) . . ?
C54 C55 C51 106.6(11) . . ?
C60 C55 C51 124.5(12) . . ?
C54 C55 Ir2 70.1(6) . . ?
C60 C55 Ir2 127.2(10) . . ?
C51 C55 Ir2 69.7(6) . . ?
C65 C61 C62 107.5(11) . . ?
C65 C61 C66 125.2(12) . . ?
C62 C61 C66 127.0(11) . . ?
C65 C61 Ir4 71.5(6) . . ?
C62 C61 Ir4 69.7(6) . . ?
C66 C61 Ir4 129.0(9) . . ?
C63 C62 C61 108.5(10) . . ?
C63 C62 C67 126.5(13) . . ?
C61 C62 C67 124.9(13) . . ?
C63 C62 Ir4 71.4(6) . . ?
C61 C62 Ir4 70.5(6) . . ?
C67 C62 Ir4 126.5(10) . . ?
C62 C63 C64 107.8(10) . . ?
C62 C63 C68 127.3(14) . . ?
C64 C63 C68 124.8(14) . . ?
C62 C63 Ir4 70.1(6) . . ?
C64 C63 Ir4 70.3(6) . . ?
C68 C63 Ir4 128.8(10) . . ?
C69 C64 C65 128.5(12) . . ?
C69 C64 C63 124.1(12) . . ?
C65 C64 C63 107.2(11) . . ?
C69 C64 Ir4 128.1(9) . . ?
C65 C64 Ir4 70.6(6) . . ?
C63 C64 Ir4 70.3(6) . . ?
C61 C65 C64 109.0(11) . . ?
C61 C65 C70 125.5(12) . . ?
C64 C65 C70 125.5(12) . . ?
C61 C65 Ir4 70.5(7) . . ?
C64 C65 Ir4 70.2(6) . . ?
C70 C65 Ir4 124.5(8) . . ?
F3 P1 F6 90.9(7) . . ?
F3 P1 F5 90.5(7) . . ?
F6 P1 F5 178.6(7) . . ?
F3 P1 F4 91.5(8) . . ?
F6 P1 F4 89.6(5) . . ?
F5 P1 F4 90.6(5) . . ?
F3 P1 F1 178.1(7) . . ?
F6 P1 F1 90.5(6) . . ?
F5 P1 F1 88.1(6) . . ?
F4 P1 F1 90.0(6) . . ?
F3 P1 F2 91.9(8) . . ?
F6 P1 F2 91.2(5) . . ?
F5 P1 F2 88.5(5) . . ?
F4 P1 F2 176.6(6) . . ?
F1 P1 F2 86.7(6) . . ?
F8 P2 F11 95.3(8) . . ?
F8 P2 F10 170.8(9) . . ?
F11 P2 F10 92.9(7) . . ?
F8 P2 F12 84.4(8) . . ?
F11 P2 F12 175.7(9) . . ?
F10 P2 F12 87.8(8) . . ?
F8 P2 F7 95.9(7) . . ?
F11 P2 F7 88.0(8) . . ?
F10 P2 F7 88.8(7) . . ?
F12 P2 F7 87.8(9) . . ?
F8 P2 F9 87.4(7) . . ?
F11 P2 F9 90.6(7) . . ?
F10 P2 F9 88.1(7) . . ?
F12 P2 F9 93.6(8) . . ?
F7 P2 F9 176.5(7) . . ?
Cl5 C71 Cl4 109.4 . . ?
Cl5 C71 Cl3 109.5 . . ?
Cl4 C71 Cl3 109.5 . . ?
Cl7 C72 Cl6 109.5 . . ?
Cl7 C72 Cl8 109.4 . . ?
Cl6 C72 Cl8 109.5 . . ?
Cl11 C73 Cl9 109.5 . . ?
Cl11 C73 Cl10 109.4 . . ?
Cl9 C73 Cl10 109.5 . . ?
Cl14 C74 Cl13 109.4 . . ?
Cl14 C74 Cl12 109.5 . . ?
Cl13 C74 Cl12 109.5 . . ?
Cl15 C75 Cl16 109.5 . . ?
Cl15 C75 Cl17 109.5 . . ?
Cl16 C75 Cl17 109.4 . . ?
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 N1 2.119(9) . ?
Ir1 C15 2.122(16) . ?
Ir1 C12 2.140(14) . ?
Ir1 C14 2.153(17) . ?
Ir1 O1 2.155(7) . ?
Ir1 C11 2.156(16) . ?
Ir1 C13 2.173(15) . ?
Ir1 Cl1 2.375(3) . ?
Ir2 N2 2.121(7) . ?
Ir2 N12A 2.128(5) . ?
Ir2 C53 2.144(11) . ?
Ir2 C54 2.151(9) . ?
Ir2 C52 2.167(11) . ?
Ir2 C51 2.173(10) . ?
Ir2 C55 2.179(10) . ?
Ir2 O5 2.224(7) . ?
Ir2 N11A 2.248(6) . ?
Ir2 N9 2.284(5) . ?
Ir2 C44A 2.504(5) . ?
N1 C1 1.345(13) . ?
N1 C10 1.361(14) . ?
N2 C2 1.341(13) . ?
N2 C3 1.391(12) . ?
N3 C4 1.339(12) . ?
N3 C3 1.381(12) . ?
N4 C4 1.322(13) . ?
N4 C5 1.338(13) . ?
C1 C4 1.423(14) . ?
C1 C2 1.446(13) . ?
C2 O1 1.256(12) . ?
C3 O2 1.228(12) . ?
C5 C10 1.399(16) . ?
C5 C6 1.439(15) . ?
C6 C7 1.325(18) . ?
C7 C8 1.43(2) . ?
C8 C9 1.32(2) . ?
C9 C10 1.438(16) . ?
C11 C15 1.33(3) . ?
C11 C12 1.43(2) . ?
C11 C16 1.52(3) . ?
C12 C13 1.41(2) . ?
C12 C17 1.53(2) . ?
C13 C14 1.45(2) . ?
C13 C18 1.48(2) . ?
C14 C15 1.47(3) . ?
C14 C19 1.49(3) . ?
C15 C20 1.56(3) . ?
Ir3 N5 2.119(8) . ?
Ir3 C32 2.146(13) . ?
Ir3 C31 2.150(13) . ?
Ir3 C33 2.151(12) . ?
Ir3 O3 2.154(7) . ?
Ir3 C35 2.156(12) . ?
Ir3 C34 2.157(12) . ?
Ir3 Cl2 2.387(3) . ?
Ir4 N11 2.135(6) . ?
Ir4 C62 2.138(11) . ?
Ir4 N6 2.140(7) . ?
Ir4 C61 2.149(11) . ?
Ir4 C63 2.155(10) . ?
Ir4 C64 2.155(10) . ?
Ir4 N12 2.157(6) . ?
Ir4 C65 2.162(12) . ?
Ir4 O5A 2.165(7) . ?
Ir4 N9A 2.258(5) . ?
Ir4 C44 2.456(5) . ?
N5 C21 1.334(12) . ?
N5 C30 1.349(14) . ?
N6 C22 1.303(12) . ?
N6 C23 1.388(12) . ?
N7 C23 1.358(13) . ?
N7 C24 1.375(13) . ?
N8 C24 1.307(13) . ?
N8 C25 1.361(14) . ?
C21 C24 1.420(13) . ?
C21 C22 1.460(14) . ?
C22 O3 1.270(12) . ?
C23 O4 1.235(12) . ?
C25 C26 1.409(16) . ?
C25 C30 1.458(17) . ?
C26 C27 1.355(19) . ?
C27 C28 1.44(2) . ?
C28 C29 1.320(18) . ?
C29 C30 1.425(15) . ?
C31 C32 1.41(2) . ?
C31 C35 1.45(2) . ?
C31 C36 1.513(18) . ?
C32 C33 1.452(18) . ?
C32 C37 1.48(2) . ?
C33 C34 1.420(18) . ?
C33 C38 1.468(17) . ?
C34 C35 1.473(18) . ?
C34 C39 1.493(19) . ?
C35 C40 1.46(2) . ?
N9 C50 1.3498 . ?
N9 C41 1.3631 . ?
N10 C42 1.3608 . ?
N10 C43 1.3657 . ?
N11 C44 1.3261 . ?
N11 C43 1.3732 . ?
N12 C44 1.3365 . ?
N12 C45 1.3411 . ?
C41 C44 1.4161 . ?
C41 C42 1.4568 . ?
C42 O5 1.2323 . ?
C43 O6 1.2542 . ?
C45 C50 1.4136 . ?
C45 C46 1.4435 . ?
C46 C47 1.3705 . ?
C47 C48 1.3688 . ?
C48 C49 1.4022 . ?
C49 C50 1.4303 . ?
N9A C50A 1.3497 . ?
N9A C41A 1.3626 . ?
N10A C42A 1.3607 . ?
N10A C43A 1.6173 . ?
N11A C43A 1.2898 . ?
N11A C44A 1.3259 . ?
N12A C44A 1.3365 . ?
N12A C45A 1.3415 . ?
C41A C44A 1.4161 . ?
C41A C42A 1.4568 . ?
C42A O5A 1.2327 . ?
C43A O6A 1.1902 . ?
C45A C50A 1.4136 . ?
C45A C46A 1.4435 . ?
C46A C47A 1.3700 . ?
C47A C48A 1.3694 . ?
C48A C49A 1.4018 . ?
C49A C50A 1.4303 . ?
C51 C52 1.449(19) . ?
C51 C56 1.458(15) . ?
C51 C55 1.494(17) . ?
C52 C53 1.435(15) . ?
C52 C57 1.498(18) . ?
C53 C54 1.441(17) . ?
C53 C58 1.507(18) . ?
C54 C55 1.392(17) . ?
C54 C59 1.506(15) . ?
C55 C60 1.438(19) . ?
C61 C65 1.405(17) . ?
C61 C62 1.462(17) . ?
C61 C66 1.495(17) . ?
C62 C63 1.415(19) . ?
C62 C67 1.498(17) . ?
C63 C64 1.452(17) . ?
C63 C68 1.473(19) . ?
C64 C69 1.440(17) . ?
C64 C65 1.448(17) . ?
C65 C70 1.468(18) . ?
P1 F3 1.551(11) . ?
P1 F6 1.573(9) . ?
P1 F5 1.576(10) . ?
P1 F4 1.590(9) . ?
P1 F1 1.597(9) . ?
P1 F2 1.619(10) . ?
P2 F8 1.520(13) . ?
P2 F11 1.523(12) . ?
P2 F10 1.542(12) . ?
P2 F12 1.558(14) . ?
P2 F7 1.589(14) . ?
P2 F9 1.594(13) . ?
C71 Cl5 1.7699 . ?
C71 Cl4 1.7701 . ?
C71 Cl3 1.7702 . ?
C72 Cl7 1.7699 . ?
C72 Cl6 1.7699 . ?
C72 Cl8 1.7704 . ?
C73 Cl11 1.7699 . ?
C73 Cl9 1.7700 . ?
C73 Cl10 1.7700 . ?
C74 Cl14 1.7700 . ?
C74 Cl13 1.7701 . ?
C74 Cl12 1.7702 . ?
C75 Cl15 1.7699 . ?
C75 Cl16 1.7700 . ?
C75 Cl17 1.7700 . ?
