#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/59/4315939.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_4315939
loop_
_publ_author_name
'Kenneth Hanson'
'Arnold Tamayo'
'Vyacheslav V. Diev'
'Matthew T. Whited'
'Peter I. Djurovich'
'Mark E. Thompson'
_publ_contact_author_address
;University of Southern California
Los Angeles, CA 90089
;
_publ_contact_author_email       met@usc.edu
_publ_contact_author_fax         213-740-8594
_publ_contact_author_name        'Mark E. Thompson'
_publ_contact_author_phone       213-740-6402
_publ_section_title
;
 Efficient Dipyrrin-Centered Phosphorescence at Room Temperature from
 Bis-Cyclometalated Iridium(III) Dipyrrinato Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6077
_journal_page_last               6084
_journal_paper_doi               10.1021/ic100633w
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C36 H31 Ir N6'
_chemical_formula_sum            'C36 H31 Ir N6'
_chemical_formula_weight         739.87
_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                96.441(2)
_cell_angle_beta                 98.012(2)
_cell_angle_gamma                93.279(2)
_cell_formula_units_Z            4
_cell_length_a                   10.0797(10)
_cell_length_b                   12.0765(13)
_cell_length_c                   25.615(3)
_cell_measurement_reflns_used    3509
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      26.51
_cell_measurement_theta_min      2.43
_cell_volume                     3059.7(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.931
_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  0.0523
_diffrn_reflns_av_sigmaI/netI    0.1230
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            18572
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    4.399
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.984
_refine_diff_density_min         -2.790
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         13091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0653
_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)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1229
_reflns_number_gt                8964
_reflns_number_total             13091
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100633w_si_002_3.cif
_cod_data_source_block           irdpy3mabs
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        3059.6(5)
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               4315939
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 0.33897(4) 0.15415(3) 0.147570(15) 0.02948(12) Uani 1 1 d . . .
Ir2 Ir 0.74499(3) 0.74821(3) 0.495100(13) 0.01874(10) Uani 1 1 d . . .
N1 N 0.4182(7) 0.2591(6) 0.0963(3) 0.0282(18) Uani 1 1 d . . .
N2 N 0.1458(7) 0.1855(5) 0.1104(3) 0.0233(17) Uani 1 1 d . . .
N3 N 0.3563(7) 0.0241(6) 0.0942(3) 0.0298(19) Uani 1 1 d . . .
N4 N 0.4777(9) -0.0234(7) 0.1007(4) 0.041(2) Uani 1 1 d . . .
N5 N 0.3170(8) 0.2761(7) 0.2049(3) 0.038(2) Uani 1 1 d . . .
N6 N 0.2579(9) 0.2420(8) 0.2460(3) 0.047(2) Uani 1 1 d . . .
N7 N 0.5779(7) 0.7012(5) 0.4341(3) 0.0204(16) Uani 1 1 d . . .
N8 N 0.8608(7) 0.7634(5) 0.4328(3) 0.0215(17) Uani 1 1 d . . .
N9 N 0.7044(7) 0.9106(6) 0.5023(3) 0.0288(18) Uani 1 1 d . . .
N10 N 0.6421(8) 0.9440(6) 0.5440(3) 0.038(2) Uani 1 1 d . . .
N11 N 0.7906(8) 0.5895(6) 0.4997(4) 0.039(2) Uani 1 1 d . . .
N12 N 0.8872(9) 0.5776(8) 0.5412(4) 0.043(2) Uani 1 1 d . . .
C1 C 0.5442(9) 0.2945(7) 0.0981(4) 0.028(2) Uani 1 1 d . . .
H1 H 0.6133 0.2849 0.1261 0.034 Uiso 1 1 calc R . .
C2 C 0.5652(10) 0.3483(7) 0.0539(4) 0.030(2) Uani 1 1 d . . .
H2 H 0.6479 0.3811 0.0469 0.036 Uiso 1 1 calc R . .
C3 C 0.4438(10) 0.3442(7) 0.0230(4) 0.036(3) Uani 1 1 d . . .
H3 H 0.4260 0.3731 -0.0101 0.043 Uiso 1 1 calc R . .
C4 C 0.3478(10) 0.2890(7) 0.0489(4) 0.031(2) Uani 1 1 d . . .
C5 C 0.2085(10) 0.2747(7) 0.0344(4) 0.028(2) Uani 1 1 d . . .
C6 C 0.1129(9) 0.2303(7) 0.0629(4) 0.027(2) Uani 1 1 d . . .
C7 C -0.0277(10) 0.2287(7) 0.0509(4) 0.032(2) Uani 1 1 d . . .
H7 H -0.0768 0.2535 0.0205 0.038 Uiso 1 1 calc R . .
C8 C -0.0800(10) 0.1853(7) 0.0908(4) 0.032(2) Uani 1 1 d . . .
H8 H -0.1725 0.1743 0.0939 0.038 Uiso 1 1 calc R . .
C9 C 0.0296(11) 0.1597(8) 0.1267(4) 0.039(3) Uani 1 1 d . . .
H9 H 0.0215 0.1281 0.1585 0.047 Uiso 1 1 calc R . .
C10 C 0.1544(9) 0.3193(8) -0.0163(4) 0.030(2) Uani 1 1 d . . .
C11 C 0.1524(9) 0.4338(8) -0.0194(4) 0.031(2) Uani 1 1 d . . .
C12 C 0.1083(9) 0.4704(9) -0.0670(4) 0.038(3) Uani 1 1 d . . .
H12 H 0.1127 0.5485 -0.0692 0.046 Uiso 1 1 calc R . .
C13 C 0.0577(11) 0.3987(11) -0.1118(4) 0.050(3) Uani 1 1 d . . .
C14 C 0.0580(10) 0.2850(10) -0.1095(4) 0.046(3) Uani 1 1 d . . .
H14 H 0.0266 0.2345 -0.1405 0.055 Uiso 1 1 calc R . .
C15 C 0.1042(10) 0.2431(8) -0.0618(4) 0.033(2) Uani 1 1 d . . .
C16 C 0.2039(9) 0.5172(7) 0.0295(4) 0.032(2) Uani 1 1 d . . .
H16A H 0.1845 0.4855 0.0615 0.048 Uiso 1 1 calc R . .
H16B H 0.1591 0.5867 0.0268 0.048 Uiso 1 1 calc R . .
H16C H 0.3011 0.5329 0.0317 0.048 Uiso 1 1 calc R . .
C17 C 0.0073(12) 0.4424(11) -0.1644(4) 0.066(4) Uani 1 1 d . . .
H17A H -0.0092 0.5215 -0.1576 0.100 Uiso 1 1 calc R . .
H17B H -0.0764 0.3997 -0.1811 0.100 Uiso 1 1 calc R . .
H17C H 0.0751 0.4339 -0.1882 0.100 Uiso 1 1 calc R . .
C18 C 0.0996(11) 0.1172(8) -0.0609(4) 0.045(3) Uani 1 1 d . . .
H18A H 0.1878 0.0961 -0.0457 0.068 Uiso 1 1 calc R . .
H18B H 0.0757 0.0796 -0.0973 0.068 Uiso 1 1 calc R . .
H18C H 0.0321 0.0947 -0.0393 0.068 Uiso 1 1 calc R . .
C19 C 0.3289(12) 0.3868(10) 0.2138(5) 0.061(3) Uani 1 1 d . . .
H19 H 0.3706 0.4339 0.1925 0.073 Uiso 1 1 calc R . .
C20 C 0.2714(13) 0.4255(12) 0.2589(6) 0.077(5) Uani 1 1 d . . .
H20 H 0.2658 0.5008 0.2734 0.092 Uiso 1 1 calc R . .
C21 C 0.2253(13) 0.3300(13) 0.2772(5) 0.076(4) Uani 1 1 d . . .
H21 H 0.1785 0.3268 0.3068 0.091 Uiso 1 1 calc R . .
C22 C 0.2326(11) 0.1231(11) 0.2447(5) 0.052(3) Uani 1 1 d . . .
C23 C 0.1791(12) 0.0815(13) 0.2860(5) 0.070(4) Uani 1 1 d . . .
H23 H 0.1604 0.1286 0.3159 0.084 Uiso 1 1 calc R . .
C24 C 0.1547(14) -0.0322(14) 0.2808(6) 0.081(5) Uani 1 1 d . . .
H24 H 0.1150 -0.0651 0.3074 0.097 Uiso 1 1 calc R . .
C25 C 0.1864(13) -0.1006(12) 0.2378(6) 0.072(4) Uani 1 1 d . . .
H25 H 0.1725 -0.1795 0.2363 0.087 Uiso 1 1 calc R . .
C26 C 0.2390(11) -0.0542(10) 0.1964(5) 0.054(3) Uani 1 1 d . . .
H26 H 0.2592 -0.1016 0.1668 0.064 Uiso 1 1 calc R . .
C27 C 0.2617(10) 0.0626(9) 0.1987(4) 0.041(3) Uani 1 1 d . . .
C28 C 0.2885(11) -0.0310(8) 0.0499(4) 0.043(3) Uani 1 1 d . . .
H28 H 0.2005 -0.0157 0.0353 0.052 Uiso 1 1 calc R . .
C29 C 0.3599(12) -0.1128(9) 0.0274(5) 0.050(3) Uani 1 1 d . . .
H29 H 0.3315 -0.1628 -0.0041 0.060 Uiso 1 1 calc R . .
C30 C 0.4782(12) -0.1070(8) 0.0593(5) 0.049(3) Uani 1 1 d . . .
H30 H 0.5501 -0.1527 0.0543 0.058 Uiso 1 1 calc R . .
C31 C 0.5707(10) 0.0248(9) 0.1455(4) 0.039(3) Uani 1 1 d . . .
C32 C 0.6970(10) -0.0218(10) 0.1561(5) 0.051(3) Uani 1 1 d . . .
H32 H 0.7199 -0.0867 0.1357 0.061 Uiso 1 1 calc R . .
C33 C 0.7833(11) 0.0350(13) 0.1985(5) 0.067(4) Uani 1 1 d . . .
H33 H 0.8700 0.0094 0.2073 0.081 Uiso 1 1 calc R . .
C34 C 0.7478(12) 0.1268(11) 0.2281(5) 0.057(3) Uani 1 1 d . . .
H34 H 0.8103 0.1649 0.2565 0.069 Uiso 1 1 calc R . .
C35 C 0.6221(11) 0.1640(10) 0.2170(4) 0.047(3) Uani 1 1 d . . .
H35 H 0.5995 0.2267 0.2390 0.056 Uiso 1 1 calc R . .
C36 C 0.5269(10) 0.1161(9) 0.1758(4) 0.042(3) Uani 1 1 d . . .
C37 C 0.4549(9) 0.6699(7) 0.4422(4) 0.025(2) Uani 1 1 d . . .
H37 H 0.4289 0.6660 0.4762 0.030 Uiso 1 1 calc R . .
C38 C 0.3678(10) 0.6433(8) 0.3939(4) 0.036(2) Uani 1 1 d . . .
H38 H 0.2749 0.6201 0.3894 0.043 Uiso 1 1 calc R . .
C39 C 0.4439(9) 0.6575(7) 0.3549(4) 0.033(2) Uani 1 1 d . . .
H39 H 0.4144 0.6451 0.3177 0.040 Uiso 1 1 calc R . .
C40 C 0.5747(8) 0.6942(7) 0.3801(3) 0.0204(19) Uani 1 1 d . . .
C41 C 0.6874(9) 0.7128(6) 0.3539(3) 0.021(2) Uani 1 1 d . . .
C42 C 0.8195(9) 0.7460(7) 0.3781(4) 0.026(2) Uani 1 1 d . . .
C43 C 0.9288(9) 0.7690(7) 0.3512(4) 0.029(2) Uani 1 1 d . . .
H43 H 0.9282 0.7626 0.3139 0.035 Uiso 1 1 calc R . .
C44 C 1.0383(9) 0.8030(8) 0.3907(4) 0.031(2) Uani 1 1 d . . .
H44 H 1.1272 0.8251 0.3857 0.037 Uiso 1 1 calc R . .
C45 C 0.9900(9) 0.7979(7) 0.4390(4) 0.028(2) Uani 1 1 d . . .
H45 H 1.0439 0.8171 0.4726 0.034 Uiso 1 1 calc R . .
C46 C 0.6622(9) 0.6951(7) 0.2950(3) 0.023(2) Uani 1 1 d . . .
C47 C 0.6831(10) 0.5929(7) 0.2670(4) 0.030(2) Uani 1 1 d . . .
C48 C 0.6473(10) 0.5732(8) 0.2122(4) 0.036(3) Uani 1 1 d . . .
H48 H 0.6608 0.5027 0.1939 0.043 Uiso 1 1 calc R . .
C49 C 0.5923(10) 0.6547(8) 0.1838(4) 0.034(2) Uani 1 1 d . . .
C50 C 0.5666(10) 0.7549(8) 0.2123(4) 0.035(2) Uani 1 1 d . . .
H50 H 0.5237 0.8097 0.1935 0.042 Uiso 1 1 calc R . .
C51 C 0.6012(10) 0.7771(8) 0.2666(4) 0.030(2) Uani 1 1 d . . .
C52 C 0.7463(11) 0.5022(8) 0.2967(4) 0.045(3) Uani 1 1 d . . .
H52A H 0.7155 0.4287 0.2771 0.068 Uiso 1 1 calc R . .
H52B H 0.7197 0.5067 0.3322 0.068 Uiso 1 1 calc R . .
H52C H 0.8443 0.5127 0.2999 0.068 Uiso 1 1 calc R . .
C53 C 0.5534(13) 0.6309(9) 0.1243(4) 0.053(3) Uani 1 1 d . . .
H53A H 0.6285 0.6554 0.1068 0.080 Uiso 1 1 calc R . .
H53B H 0.4749 0.6714 0.1131 0.080 Uiso 1 1 calc R . .
H53C H 0.5317 0.5505 0.1143 0.080 Uiso 1 1 calc R . .
C54 C 0.5736(10) 0.8880(8) 0.2941(4) 0.041(3) Uani 1 1 d . . .
H54A H 0.5412 0.9364 0.2675 0.062 Uiso 1 1 calc R . .
H54B H 0.6565 0.9232 0.3156 0.062 Uiso 1 1 calc R . .
H54C H 0.5052 0.8770 0.3170 0.062 Uiso 1 1 calc R . .
C55 C 0.7332(9) 0.9998(8) 0.4783(5) 0.045(3) Uani 1 1 d . . .
H55 H 0.7818 1.0003 0.4491 0.054 Uiso 1 1 calc R . .
C56 C 0.6796(12) 1.0924(9) 0.5035(7) 0.069(4) Uani 1 1 d . . .
H56 H 0.6785 1.1656 0.4933 0.083 Uiso 1 1 calc R . .
C57 C 0.6295(12) 1.0557(9) 0.5458(6) 0.063(4) Uani 1 1 d . . .
H57 H 0.5920 1.1006 0.5721 0.076 Uiso 1 1 calc R . .
C58 C 0.6005(9) 0.8593(8) 0.5737(4) 0.034(2) Uani 1 1 d . . .
C59 C 0.5339(11) 0.8828(12) 0.6164(5) 0.066(4) Uani 1 1 d . . .
H59 H 0.5176 0.9576 0.6281 0.079 Uiso 1 1 calc R . .
C60 C 0.4905(13) 0.7947(14) 0.6425(5) 0.074(4) Uani 1 1 d . . .
H60 H 0.4431 0.8083 0.6718 0.088 Uiso 1 1 calc R . .
C61 C 0.5179(11) 0.6886(13) 0.6247(5) 0.065(4) Uani 1 1 d . . .
H61 H 0.4858 0.6282 0.6414 0.078 Uiso 1 1 calc R . .
C62 C 0.5909(9) 0.6660(10) 0.5832(4) 0.043(3) Uani 1 1 d . . .
H62 H 0.6133 0.5917 0.5739 0.051 Uiso 1 1 calc R . .
C63 C 0.6324(9) 0.7520(7) 0.5544(3) 0.025(2) Uani 1 1 d . . .
C64 C 0.7464(11) 0.4898(8) 0.4754(5) 0.051(3) Uani 1 1 d . . .
H64 H 0.6774 0.4745 0.4457 0.062 Uiso 1 1 calc R . .
C65 C 0.8191(13) 0.4093(10) 0.5010(7) 0.074(5) Uani 1 1 d . . .
H65 H 0.8095 0.3307 0.4912 0.088 Uiso 1 1 calc R . .
C66 C 0.9058(13) 0.4661(10) 0.5423(6) 0.062(4) Uani 1 1 d . . .
H66 H 0.9672 0.4346 0.5671 0.074 Uiso 1 1 calc R . .
C67 C 0.9531(10) 0.6753(11) 0.5702(4) 0.048(3) Uani 1 1 d . . .
C68 C 1.0574(15) 0.6705(16) 0.6102(5) 0.085(5) Uani 1 1 d . . .
H68 H 1.0847 0.6012 0.6205 0.102 Uiso 1 1 calc R . .
C69 C 1.1218(15) 0.772(2) 0.6351(5) 0.104(8) Uani 1 1 d . . .
H69 H 1.1966 0.7733 0.6621 0.124 Uiso 1 1 calc R . .
C70 C 1.0775(12) 0.8701(14) 0.6206(5) 0.073(5) Uani 1 1 d . . .
H70 H 1.1201 0.9388 0.6385 0.088 Uiso 1 1 calc R . .
C71 C 0.9712(10) 0.8714(10) 0.5801(4) 0.048(3) Uani 1 1 d . . .
H71 H 0.9434 0.9411 0.5705 0.057 Uiso 1 1 calc R . .
C72 C 0.9045(10) 0.7736(8) 0.5534(4) 0.032(2) Uani 1 1 d . . .
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'
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
N3 Ir1 N5 175.5(3) . . ?
N3 Ir1 C27 95.2(4) . . ?
N5 Ir1 C27 80.3(4) . . ?
N3 Ir1 C36 80.9(4) . . ?
N5 Ir1 C36 98.6(4) . . ?
C27 Ir1 C36 90.5(4) . . ?
N3 Ir1 N2 93.7(3) . . ?
N5 Ir1 N2 87.0(3) . . ?
C27 Ir1 N2 92.4(3) . . ?
C36 Ir1 N2 174.1(4) . . ?
N3 Ir1 N1 88.0(3) . . ?
N5 Ir1 N1 96.5(3) . . ?
C27 Ir1 N1 176.8(4) . . ?
C36 Ir1 N1 90.5(3) . . ?
N2 Ir1 N1 86.9(3) . . ?
N11 Ir2 C63 94.4(3) . . ?
N11 Ir2 N9 171.5(3) . . ?
C63 Ir2 N9 79.5(3) . . ?
N11 Ir2 C72 80.2(4) . . ?
C63 Ir2 C72 85.6(3) . . ?
N9 Ir2 C72 93.4(3) . . ?
N11 Ir2 N8 91.9(3) . . ?
C63 Ir2 N8 173.7(3) . . ?
N9 Ir2 N8 94.2(3) . . ?
C72 Ir2 N8 94.7(3) . . ?
N11 Ir2 N7 93.2(3) . . ?
C63 Ir2 N7 94.1(3) . . ?
N9 Ir2 N7 93.0(3) . . ?
C72 Ir2 N7 173.4(3) . . ?
N8 Ir2 N7 86.3(3) . . ?
C1 N1 C4 106.9(7) . . ?
C1 N1 Ir1 126.8(6) . . ?
C4 N1 Ir1 125.7(6) . . ?
C9 N2 C6 105.8(8) . . ?
C9 N2 Ir1 126.2(6) . . ?
C6 N2 Ir1 127.9(6) . . ?
C28 N3 N4 104.9(8) . . ?
C28 N3 Ir1 139.7(7) . . ?
N4 N3 Ir1 115.3(6) . . ?
N3 N4 C30 108.7(9) . . ?
N3 N4 C31 115.3(8) . . ?
C30 N4 C31 135.9(9) . . ?
C19 N5 N6 105.3(9) . . ?
C19 N5 Ir1 139.1(8) . . ?
N6 N5 Ir1 115.1(6) . . ?
C21 N6 N5 110.9(10) . . ?
C21 N6 C22 133.2(11) . . ?
N5 N6 C22 115.7(9) . . ?
C37 N7 C40 106.5(7) . . ?
C37 N7 Ir2 125.1(6) . . ?
C40 N7 Ir2 128.4(6) . . ?
C45 N8 C42 105.5(7) . . ?
C45 N8 Ir2 125.6(6) . . ?
C42 N8 Ir2 128.9(6) . . ?
C55 N9 N10 108.5(8) . . ?
C55 N9 Ir2 136.1(7) . . ?
N10 N9 Ir2 115.2(6) . . ?
N9 N10 C57 108.5(10) . . ?
N9 N10 C58 116.5(7) . . ?
C57 N10 C58 134.9(10) . . ?
C64 N11 N12 108.7(9) . . ?
C64 N11 Ir2 137.3(9) . . ?
N12 N11 Ir2 113.8(7) . . ?
N11 N12 C66 109.1(11) . . ?
N11 N12 C67 117.4(8) . . ?
C66 N12 C67 133.3(11) . . ?
N1 C1 C2 112.1(9) . . ?
N1 C1 H1 123.9 . . ?
C2 C1 H1 123.9 . . ?
C3 C2 C1 106.3(8) . . ?
C3 C2 H2 126.9 . . ?
C1 C2 H2 126.9 . . ?
C2 C3 C4 107.9(9) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
C5 C4 N1 124.8(8) . . ?
C5 C4 C3 128.1(10) . . ?
N1 C4 C3 106.8(8) . . ?
C4 C5 C6 127.9(9) . . ?
C4 C5 C10 115.6(8) . . ?
C6 C5 C10 116.4(8) . . ?
N2 C6 C5 123.7(8) . . ?
N2 C6 C7 109.0(8) . . ?
C5 C6 C7 127.2(9) . . ?
C8 C7 C6 107.2(9) . . ?
C8 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
C7 C8 C9 106.6(9) . . ?
C7 C8 H8 126.7 . . ?
C9 C8 H8 126.7 . . ?
N2 C9 C8 111.4(8) . . ?
N2 C9 H9 124.3 . . ?
C8 C9 H9 124.3 . . ?
C11 C10 C15 119.4(9) . . ?
C11 C10 C5 121.6(8) . . ?
C15 C10 C5 119.1(8) . . ?
C12 C11 C10 119.4(9) . . ?
C12 C11 C16 120.5(9) . . ?
C10 C11 C16 120.0(8) . . ?
C11 C12 C13 122.6(10) . . ?
C11 C12 H12 118.7 . . ?
C13 C12 H12 118.7 . . ?
C12 C13 C14 118.7(10) . . ?
C12 C13 C17 121.4(11) . . ?
C14 C13 C17 119.8(11) . . ?
C13 C14 C15 120.8(10) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C10 118.9(9) . . ?
C14 C15 C18 118.7(9) . . ?
C10 C15 C18 122.3(9) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C19 C20 111.1(12) . . ?
N5 C19 H19 124.4 . . ?
C20 C19 H19 124.4 . . ?
C21 C20 C19 104.5(12) . . ?
C21 C20 H20 127.8 . . ?
C19 C20 H20 127.8 . . ?
N6 C21 C20 108.1(12) . . ?
N6 C21 H21 126.0 . . ?
C20 C21 H21 126.0 . . ?
C23 C22 C27 127.2(12) . . ?
C23 C22 N6 119.3(12) . . ?
C27 C22 N6 113.4(9) . . ?
C24 C23 C22 115.4(14) . . ?
C24 C23 H23 122.3 . . ?
C22 C23 H23 122.3 . . ?
C23 C24 C25 121.9(13) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C24 C25 C26 120.4(13) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C27 120.1(12) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C22 C27 C26 114.8(10) . . ?
C22 C27 Ir1 115.3(8) . . ?
C26 C27 Ir1 129.8(9) . . ?
N3 C28 C29 112.5(10) . . ?
N3 C28 H28 123.8 . . ?
C29 C28 H28 123.8 . . ?
C30 C29 C28 105.4(11) . . ?
C30 C29 H29 127.3 . . ?
C28 C29 H29 127.3 . . ?
C29 C30 N4 108.5(10) . . ?
C29 C30 H30 125.8 . . ?
N4 C30 H30 125.8 . . ?
C36 C31 N4 115.2(9) . . ?
C36 C31 C32 125.9(11) . . ?
N4 C31 C32 118.9(11) . . ?
C33 C32 C31 114.5(12) . . ?
C33 C32 H32 122.8 . . ?
C31 C32 H32 122.8 . . ?
C34 C33 C32 122.0(12) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C33 C34 C35 120.2(12) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C36 123.8(11) . . ?
C34 C35 H35 118.1 . . ?
C36 C35 H35 118.1 . . ?
C35 C36 C31 113.5(10) . . ?
C35 C36 Ir1 133.2(9) . . ?
C31 C36 Ir1 113.2(8) . . ?
N7 C37 C38 111.3(8) . . ?
N7 C37 H37 124.4 . . ?
C38 C37 H37 124.4 . . ?
C39 C38 C37 106.0(8) . . ?
C39 C38 H38 127.0 . . ?
C37 C38 H38 127.0 . . ?
C38 C39 C40 107.0(9) . . ?
C38 C39 H39 126.5 . . ?
C40 C39 H39 126.5 . . ?
N7 C40 C39 109.2(8) . . ?
N7 C40 C41 125.3(8) . . ?
C39 C40 C41 125.4(8) . . ?
C42 C41 C40 126.5(8) . . ?
C42 C41 C46 117.2(8) . . ?
C40 C41 C46 116.3(8) . . ?
N8 C42 C41 124.5(8) . . ?
N8 C42 C43 110.0(8) . . ?
C41 C42 C43 125.5(9) . . ?
C44 C43 C42 106.0(8) . . ?
C44 C43 H43 127.0 . . ?
C42 C43 H43 127.0 . . ?
C43 C44 C45 105.8(8) . . ?
C43 C44 H44 127.1 . . ?
C45 C44 H44 127.1 . . ?
N8 C45 C44 112.8(9) . . ?
N8 C45 H45 123.6 . . ?
C44 C45 H45 123.6 . . ?
C47 C46 C51 118.7(8) . . ?
C47 C46 C41 121.0(7) . . ?
C51 C46 C41 119.9(8) . . ?
C48 C47 C46 120.7(8) . . ?
C48 C47 C52 119.4(8) . . ?
C46 C47 C52 119.9(8) . . ?
C49 C48 C47 120.9(9) . . ?
C49 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
C48 C49 C50 117.9(9) . . ?
C48 C49 C53 119.9(9) . . ?
C50 C49 C53 122.0(9) . . ?
C51 C50 C49 122.4(9) . . ?
C51 C50 H50 118.8 . . ?
C49 C50 H50 118.8 . . ?
C50 C51 C46 119.2(8) . . ?
C50 C51 C54 119.2(8) . . ?
C46 C51 C54 121.6(8) . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N9 C55 C56 108.4(11) . . ?
N9 C55 H55 125.8 . . ?
C56 C55 H55 125.8 . . ?
C57 C56 C55 105.7(10) . . ?
C57 C56 H56 127.1 . . ?
C55 C56 H56 127.1 . . ?
N10 C57 C56 108.5(11) . . ?
N10 C57 H57 125.7 . . ?
C56 C57 H57 125.7 . . ?
C59 C58 C63 124.8(10) . . ?
C59 C58 N10 121.8(10) . . ?
C63 C58 N10 113.4(8) . . ?
C58 C59 C60 118.8(12) . . ?
C58 C59 H59 120.6 . . ?
C60 C59 H59 120.6 . . ?
C61 C60 C59 118.5(11) . . ?
C61 C60 H60 120.7 . . ?
C59 C60 H60 120.7 . . ?
C60 C61 C62 122.4(12) . . ?
C60 C61 H61 118.8 . . ?
C62 C61 H61 118.8 . . ?
C61 C62 C63 121.0(11) . . ?
C61 C62 H62 119.5 . . ?
C63 C62 H62 119.5 . . ?
C58 C63 C62 114.4(9) . . ?
C58 C63 Ir2 114.7(6) . . ?
C62 C63 Ir2 130.6(7) . . ?
N11 C64 C65 108.4(12) . . ?
N11 C64 H64 125.8 . . ?
C65 C64 H64 125.8 . . ?
C66 C65 C64 107.0(11) . . ?
C66 C65 H65 126.5 . . ?
C64 C65 H65 126.5 . . ?
C65 C66 N12 106.8(11) . . ?
C65 C66 H66 126.6 . . ?
N12 C66 H66 126.6 . . ?
C68 C67 C72 125.1(14) . . ?
C68 C67 N12 121.0(13) . . ?
C72 C67 N12 113.9(10) . . ?
C67 C68 C69 116.9(15) . . ?
C67 C68 H68 121.5 . . ?
C69 C68 H68 121.5 . . ?
C70 C69 C68 120.1(14) . . ?
C70 C69 H69 119.9 . . ?
C68 C69 H69 119.9 . . ?
C69 C70 C71 121.2(15) . . ?
C69 C70 H70 119.4 . . ?
C71 C70 H70 119.4 . . ?
C72 C71 C70 121.6(12) . . ?
C72 C71 H71 119.2 . . ?
C70 C71 H71 119.2 . . ?
C71 C72 C67 115.0(11) . . ?
C71 C72 Ir2 130.9(8) . . ?
C67 C72 Ir2 114.0(8) . . ?
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 N3 1.995(8) . ?
Ir1 N5 2.004(8) . ?
Ir1 C27 2.014(10) . ?
Ir1 C36 2.028(11) . ?
Ir1 N2 2.118(7) . ?
Ir1 N1 2.126(7) . ?
Ir2 N11 2.009(7) . ?
Ir2 C63 2.018(9) . ?
Ir2 N9 2.019(7) . ?
Ir2 C72 2.020(10) . ?
Ir2 N8 2.122(7) . ?
Ir2 N7 2.135(7) . ?
N1 C1 1.310(10) . ?
N1 C4 1.411(12) . ?
N2 C9 1.329(11) . ?
N2 C6 1.394(11) . ?
N3 C28 1.327(12) . ?
N3 N4 1.378(10) . ?
N4 C30 1.380(13) . ?
N4 C31 1.422(13) . ?
N5 C19 1.327(13) . ?
N5 N6 1.371(10) . ?
N6 C21 1.341(15) . ?
N6 C22 1.440(14) . ?
N7 C37 1.326(10) . ?
N7 C40 1.373(10) . ?
N8 C45 1.327(10) . ?
N8 C42 1.393(11) . ?
N9 C55 1.336(11) . ?
N9 N10 1.349(10) . ?
N10 C57 1.358(12) . ?
N10 C58 1.420(12) . ?
N11 C64 1.314(13) . ?
N11 N12 1.364(12) . ?
N12 C66 1.372(13) . ?
N12 C67 1.401(15) . ?
C1 C2 1.402(12) . ?
C1 H1 0.9500 . ?
C2 C3 1.356(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.424(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(13) . ?
C5 C6 1.405(11) . ?
C5 C10 1.505(13) . ?
C6 C7 1.406(12) . ?
C7 C8 1.355(12) . ?
C7 H7 0.9500 . ?
C8 C9 1.408(13) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.395(12) . ?
C10 C15 1.414(12) . ?
C11 C12 1.367(13) . ?
C11 C16 1.527(12) . ?
C12 C13 1.376(14) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(14) . ?
C13 C17 1.533(13) . ?
C14 C15 1.405(14) . ?
C14 H14 0.9500 . ?
C15 C18 1.521(12) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.410(16) . ?
C19 H19 0.9500 . ?
C20 C21 1.374(18) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.382(14) . ?
C22 C27 1.392(15) . ?
C23 C24 1.369(18) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(18) . ?
C24 H24 0.9500 . ?
C25 C26 1.407(15) . ?
C25 H25 0.9500 . ?
C26 C27 1.408(14) . ?
C26 H26 0.9500 . ?
C28 C29 1.377(14) . ?
C28 H28 0.9500 . ?
C29 C30 1.342(15) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.404(14) . ?
C31 C32 1.426(14) . ?
C32 C33 1.381(16) . ?
C32 H32 0.9500 . ?
C33 C34 1.365(17) . ?
C33 H33 0.9500 . ?
C34 C35 1.372(15) . ?
C34 H34 0.9500 . ?
C35 C36 1.373(14) . ?
C35 H35 0.9500 . ?
C37 C38 1.407(12) . ?
C37 H37 0.9500 . ?
C38 C39 1.362(12) . ?
C38 H38 0.9500 . ?
C39 C40 1.408(11) . ?
C39 H39 0.9500 . ?
C40 C41 1.418(11) . ?
C41 C42 1.404(12) . ?
C41 C46 1.484(11) . ?
C42 C43 1.410(11) . ?
C43 C44 1.398(13) . ?
C43 H43 0.9500 . ?
C44 C45 1.398(12) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.397(11) . ?
C46 C51 1.412(11) . ?
C47 C48 1.391(12) . ?
C47 C52 1.522(12) . ?
C48 C49 1.384(12) . ?
C48 H48 0.9500 . ?
C49 C50 1.398(12) . ?
C49 C53 1.512(13) . ?
C50 C51 1.378(12) . ?
C50 H50 0.9500 . ?
C51 C54 1.502(12) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.402(15) . ?
C55 H55 0.9500 . ?
C56 C57 1.363(17) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C59 1.373(14) . ?
C58 C63 1.405(12) . ?
C59 C60 1.398(17) . ?
C59 H59 0.9500 . ?
C60 C61 1.368(17) . ?
C60 H60 0.9500 . ?
C61 C62 1.386(14) . ?
C61 H61 0.9500 . ?
C62 C63 1.416(12) . ?
C62 H62 0.9500 . ?
C64 C65 1.415(16) . ?
C64 H64 0.9500 . ?
C65 C66 1.367(19) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.370(16) . ?
C67 C72 1.399(13) . ?
C68 C69 1.40(2) . ?
C68 H68 0.9500 . ?
C69 C70 1.36(2) . ?
C69 H69 0.9500 . ?
C70 C71 1.385(15) . ?
C70 H70 0.9500 . ?
C71 C72 1.383(14) . ?
C71 H71 0.9500 . ?
