#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/25/7202504.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_7202504
loop_
_publ_author_name
'Takizawa, Shin-ya'
'Sasaki, Yuka'
'Akhtaruzzaman, Md.'
'Echizen, Hidenori'
'Nishida, Jun-ichi'
'Iwata, Takeshi'
'Tokito, Shizuo'
'Yamashita, Yoshiro'
_publ_section_title
;
 Synthesis, characterization and electroluminescence properties of new
 iridium complexes based on cyclic phenylvinylpyridine derivatives:
 tuning of emission colour and efficiency by structural control
;
_journal_issue                   9
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              841
_journal_paper_doi               10.1039/b612633b
_journal_volume                  17
_journal_year                    2007
_chemical_formula_sum            'C39 H39 Ir N2 O2'
_chemical_formula_weight         759.97
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.53(6)
_cell_angle_beta                 103.15(6)
_cell_angle_gamma                102.54(5)
_cell_formula_units_Z            4
_cell_length_a                   14.04(2)
_cell_length_b                   14.11(2)
_cell_length_c                   17.34(2)
_cell_measurement_reflns_used    26928
_cell_measurement_temperature    93.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3151(7)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    'DIRDIF94 (PATTY)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9607
_diffrn_measured_fraction_theta_max 0.9607
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29064
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    4.287
_exptl_absorpt_correction_T_max  0.651
_exptl_absorpt_correction_T_min  0.274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.05
_refine_diff_density_min         -0.77
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     793
_refine_ls_number_reflns         13865
_refine_ls_R_factor_gt           0.0227
_refine_ls_shift/su_max          0.0014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.05000(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0761
_reflns_number_gt                11464
_reflns_number_total             13865
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            b612633b.txt
_cod_data_source_block           4c
_cod_original_cell_volume        3150(24)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C39 H39 Ir N2 O2 '
_cod_database_code               7202504
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir(1) Ir 0.042274(9) 0.19279(1) 0.250406(8) 0.01380(4) Uani 1.00 d . . .
Ir(2) Ir -0.46449(1) 0.34169(1) -0.220520(8) 0.01512(4) Uani 1.00 d . . .
O(1) O 0.0842(2) 0.2822(2) 0.1701(2) 0.0201(7) Uani 1.00 d . . .
O(2) O 0.1993(2) 0.2007(2) 0.2976(2) 0.0211(7) Uani 1.00 d . . .
O(3) O -0.5789(2) 0.3236(2) -0.1557(2) 0.0204(7) Uani 1.00 d . . .
O(4) O -0.4406(2) 0.5025(2) -0.1776(2) 0.0216(7) Uani 1.00 d . . .
N(1) N 0.0678(2) 0.3101(2) 0.3498(2) 0.0151(7) Uani 1.00 d . . .
N(2) N 0.0119(2) 0.0696(2) 0.1562(2) 0.0154(8) Uani 1.00 d . . .
N(3) N -0.3489(2) 0.3429(2) -0.1250(2) 0.0192(8) Uani 1.00 d . . .
N(4) N -0.5764(2) 0.3277(2) -0.3232(2) 0.0175(8) Uani 1.00 d . . .
C(1) C 0.1125(2) 0.4063(3) 0.3539(2) 0.0162(9) Uani 1.00 d . . .
C(2) C 0.1333(3) 0.4821(3) 0.4233(3) 0.0198(10) Uani 1.00 d . . .
C(3) C 0.1000(3) 0.4598(3) 0.4894(2) 0.0192(9) Uani 1.00 d . . .
C(4) C 0.0543(2) 0.3616(3) 0.4867(2) 0.0149(8) Uani 1.00 d . . .
C(5) C 0.0410(2) 0.2851(3) 0.4162(2) 0.0149(9) Uani 1.00 d . . .
C(6) C 0.0135(3) 0.3405(3) 0.5573(2) 0.024(1) Uani 1.00 d . . .
C(7) C -0.0949(3) 0.2710(3) 0.5287(3) 0.026(1) Uani 1.00 d . . .
C(8) C -0.1021(3) 0.1582(3) 0.5045(2) 0.026(1) Uani 1.00 d . . .
C(9) C -0.0144(3) 0.1350(3) 0.4748(2) 0.024(1) Uani 1.00 d . . .
C(10) C 0.0061(3) 0.1771(3) 0.4040(2) 0.0167(9) Uani 1.00 d . . .
C(11) C 0.0003(3) 0.1197(3) 0.3299(2) 0.0170(9) Uani 1.00 d . . .
C(12) C -0.0373(3) 0.0082(3) 0.3087(2) 0.0173(9) Uani 1.00 d . . .
C(13) C 0.0281(3) -0.0524(3) 0.2998(2) 0.024(1) Uani 1.00 d . . .
C(14) C -0.0081(4) -0.1566(3) 0.2814(3) 0.034(1) Uani 1.00 d . . .
C(15) C -0.1096(3) -0.2015(3) 0.2711(3) 0.028(1) Uani 1.00 d . . .
C(16) C -0.1771(3) -0.1434(3) 0.2780(3) 0.029(1) Uani 1.00 d . . .
C(17) C -0.1387(3) -0.0389(3) 0.2965(2) 0.024(1) Uani 1.00 d . . .
C(18) C 0.0817(3) 0.0227(3) 0.1410(2) 0.0186(9) Uani 1.00 d . . .
C(19) C 0.0564(3) -0.0662(3) 0.0802(2) 0.022(1) Uani 1.00 d . . .
C(20) C -0.0461(3) -0.1094(3) 0.0374(2) 0.026(1) Uani 1.00 d . . .
C(21) C -0.1192(3) -0.0624(3) 0.0528(2) 0.0205(9) Uani 1.00 d . . .
C(22) C -0.0889(3) 0.0308(3) 0.1107(2) 0.0183(9) Uani 1.00 d . . .
C(23) C -0.2314(3) -0.1170(3) 0.0099(3) 0.028(1) Uani 1.00 d . . .
C(24) C -0.2989(3) -0.1089(3) 0.0678(3) 0.034(1) Uani 1.00 d . . .
C(25) C -0.3356(3) -0.0139(3) 0.0775(3) 0.030(1) Uani 1.00 d . . .
C(26) C -0.2561(3) 0.0775(3) 0.0751(3) 0.024(1) Uani 1.00 d . . .
C(27) C -0.1502(3) 0.0972(3) 0.1328(2) 0.0196(9) Uani 1.00 d . . .
C(28) C -0.1047(3) 0.1754(3) 0.1984(2) 0.0178(9) Uani 1.00 d . . .
C(29) C -0.1582(3) 0.2496(3) 0.2274(2) 0.024(1) Uani 1.00 d . . .
C(30) C -0.2386(4) 0.2215(4) 0.2599(3) 0.036(1) Uani 1.00 d . . .
C(31) C -0.2887(4) 0.2898(5) 0.2864(3) 0.049(2) Uani 1.00 d . . .
C(32) C -0.2590(4) 0.3877(4) 0.2815(3) 0.048(2) Uani 1.00 d . . .
C(33) C -0.1797(3) 0.4162(3) 0.2501(3) 0.035(1) Uani 1.00 d . . .
C(34) C -0.1265(3) 0.3495(3) 0.2245(3) 0.026(1) Uani 1.00 d . . .
C(35) C 0.1862(3) 0.3801(3) 0.1083(3) 0.024(1) Uani 1.00 d . . .
C(36) C 0.1746(3) 0.3195(3) 0.1698(2) 0.0203(9) Uani 1.00 d . . .
C(37) C 0.2641(3) 0.3110(3) 0.2216(3) 0.025(1) Uani 1.00 d . . .
C(38) C 0.2721(3) 0.2570(3) 0.2802(2) 0.0233(10) Uani 1.00 d . . .
C(39) C 0.3777(3) 0.2622(4) 0.3301(3) 0.035(1) Uani 1.00 d . . .
C(40) C -0.3605(3) 0.3405(3) -0.0505(2) 0.023(1) Uani 1.00 d . . .
C(41) C -0.2807(3) 0.3317(3) 0.0110(2) 0.029(1) Uani 1.00 d . . .
C(42) C -0.1929(3) 0.3233(3) -0.0064(3) 0.027(1) Uani 1.00 d . . .
C(43) C -0.1791(3) 0.3270(3) -0.0819(3) 0.0235(10) Uani 1.00 d . . .
C(44) C -0.2593(3) 0.3385(3) -0.1424(2) 0.0197(9) Uani 1.00 d . . .
C(45) C -0.0817(3) 0.3132(4) -0.1001(3) 0.034(1) Uani 1.00 d . . .
C(46) C -0.0197(4) 0.3987(4) -0.1227(3) 0.052(2) Uani 1.00 d . . .
C(47) C -0.0689(3) 0.4211(4) -0.2015(3) 0.035(1) Uani 1.00 d . . .
C(48) C -0.1679(3) 0.3471(4) -0.2555(3) 0.029(1) Uani 1.00 d . . .
C(49) C -0.2605(3) 0.3457(3) -0.2250(2) 0.0177(9) Uani 1.00 d . . .
C(50) C -0.3508(3) 0.3510(3) -0.2716(2) 0.0171(9) Uani 1.00 d . . .
C(51) C -0.3651(3) 0.3577(3) -0.3577(2) 0.0174(9) Uani 1.00 d . . .
C(52) C -0.3642(3) 0.2797(3) -0.4198(3) 0.027(1) Uani 1.00 d . . .
C(53) C -0.3790(3) 0.2874(3) -0.5003(3) 0.030(1) Uani 1.00 d . . .
C(54) C -0.3937(3) 0.3750(3) -0.5185(3) 0.029(1) Uani 1.00 d . . .
C(55) C -0.3959(3) 0.4530(3) -0.4577(3) 0.027(1) Uani 1.00 d . . .
C(56) C -0.3812(3) 0.4458(3) -0.3778(3) 0.0211(10) Uani 1.00 d . . .
C(57) C -0.6094(3) 0.4047(3) -0.3440(2) 0.0189(9) Uani 1.00 d . . .
C(58) C -0.6802(3) 0.3912(3) -0.4164(3) 0.024(1) Uani 1.00 d . . .
C(59) C -0.7203(3) 0.2970(3) -0.4698(2) 0.024(1) Uani 1.00 d . . .
C(60) C -0.6904(3) 0.2149(3) -0.4503(2) 0.0209(10) Uani 1.00 d . . .
C(61) C -0.6200(3) 0.2319(3) -0.3737(2) 0.0171(9) Uani 1.00 d . . .
C(62) C -0.7290(3) 0.1150(3) -0.5133(3) 0.030(1) Uani 1.00 d . . .
C(63) C -0.6452(3) 0.0650(3) -0.5245(3) 0.033(1) Uani 1.00 d . . .
C(64) C -0.6208(3) 0.0028(3) -0.4641(3) 0.028(1) Uani 1.00 d . . .
C(65) C -0.6322(3) 0.0464(3) -0.3797(3) 0.023(1) Uani 1.00 d . . .
C(66) C -0.5784(3) 0.1565(3) -0.3407(2) 0.0191(10) Uani 1.00 d . . .
C(67) C -0.5029(3) 0.1931(3) -0.2706(2) 0.0180(9) Uani 1.00 d . . .
C(68) C -0.4482(3) 0.1259(3) -0.2351(2) 0.0197(9) Uani 1.00 d . . .
C(69) C -0.3830(3) 0.0861(3) -0.2711(3) 0.029(1) Uani 1.00 d . . .
C(70) C -0.3343(4) 0.0207(4) -0.2404(3) 0.037(1) Uani 1.00 d . . .
C(71) C -0.3558(4) -0.0102(4) -0.1748(3) 0.043(2) Uani 1.00 d . . .
C(72) C -0.4185(4) 0.0297(4) -0.1364(3) 0.042(1) Uani 1.00 d . . .
C(73) C -0.4653(3) 0.0979(3) -0.1654(3) 0.031(1) Uani 1.00 d . . .
C(74) C -0.6957(3) 0.3620(3) -0.0830(3) 0.028(1) Uani 1.00 d . . .
C(75) C -0.6141(3) 0.3932(3) -0.1236(2) 0.0202(9) Uani 1.00 d . . .
C(76) C -0.5789(3) 0.4957(3) -0.1193(2) 0.024(1) Uani 1.00 d . . .
C(77) C -0.4985(3) 0.5431(3) -0.1437(2) 0.0205(9) Uani 1.00 d . . .
C(78) C -0.4759(3) 0.6560(3) -0.1293(3) 0.030(1) Uani 1.00 d . . .
H(1) H 0.1298 0.4221 0.3072 0.0196 Uiso 1.00 calc . . .
H(2) H 0.1699 0.5487 0.4266 0.0236 Uiso 1.00 calc . . .
H(3) H 0.1082 0.5124 0.5361 0.0230 Uiso 1.00 calc . . .
H(4) H 0.0565 0.3096 0.5881 0.0287 Uiso 1.00 calc . . .
H(5) H 0.0136 0.4023 0.5910 0.0287 Uiso 1.00 calc . . .
H(6) H -0.1250 0.2828 0.5723 0.0308 Uiso 1.00 calc . . .
H(7) H -0.1317 0.2873 0.4826 0.0308 Uiso 1.00 calc . . .
H(8) H -0.1041 0.1328 0.5511 0.0307 Uiso 1.00 calc . . .
H(9) H -0.1634 0.1252 0.4619 0.0307 Uiso 1.00 calc . . .
H(10) H 0.0453 0.1615 0.5198 0.0281 Uiso 1.00 calc . . .
H(11) H -0.0282 0.0639 0.4576 0.0281 Uiso 1.00 calc . . .
H(12) H 0.0979 -0.0221 0.3065 0.0292 Uiso 1.00 calc . . .
H(13) H 0.0368 -0.1971 0.2752 0.0406 Uiso 1.00 calc . . .
H(14) H -0.1331 -0.2725 0.2591 0.0336 Uiso 1.00 calc . . .
H(15) H -0.2472 -0.1738 0.2703 0.0347 Uiso 1.00 calc . . .
H(16) H -0.1843 0.0016 0.3009 0.0292 Uiso 1.00 calc . . .
H(17) H 0.1505 0.0513 0.1729 0.0224 Uiso 1.00 calc . . .
H(18) H 0.1071 -0.0967 0.0680 0.0270 Uiso 1.00 calc . . .
H(19) H -0.0655 -0.1722 -0.0026 0.0306 Uiso 1.00 calc . . .
H(20) H -0.2544 -0.0881 -0.0333 0.0338 Uiso 1.00 calc . . .
H(21) H -0.2374 -0.1859 -0.0118 0.0338 Uiso 1.00 calc . . .
H(22) H -0.3563 -0.1659 0.0473 0.0404 Uiso 1.00 calc . . .
H(23) H -0.2605 -0.1098 0.1205 0.0404 Uiso 1.00 calc . . .
H(24) H -0.3955 -0.0255 0.0341 0.0366 Uiso 1.00 calc . . .
H(25) H -0.3509 -0.0003 0.1286 0.0366 Uiso 1.00 calc . . .
H(26) H -0.2506 0.0681 0.0208 0.0286 Uiso 1.00 calc . . .
H(27) H -0.2795 0.1352 0.0892 0.0286 Uiso 1.00 calc . . .
H(28) H -0.2585 0.1546 0.2641 0.0432 Uiso 1.00 calc . . .
H(29) H -0.3443 0.2694 0.3076 0.0595 Uiso 1.00 calc . . .
H(30) H -0.2934 0.4348 0.2996 0.0576 Uiso 1.00 calc . . .
H(31) H -0.1603 0.4834 0.2456 0.0416 Uiso 1.00 calc . . .
H(32) H -0.0694 0.3715 0.2056 0.0314 Uiso 1.00 calc . . .
H(33) H 0.1244 0.3953 0.0876 0.0296 Uiso 1.00 calc . . .
H(34) H 0.2052 0.3442 0.0650 0.0296 Uiso 1.00 calc . . .
H(35) H 0.2385 0.4424 0.1352 0.0296 Uiso 1.00 calc . . .
H(36) H 0.3264 0.3467 0.2156 0.0306 Uiso 1.00 calc . . .
H(37) H 0.3899 0.2967 0.3854 0.0423 Uiso 1.00 calc . . .
H(38) H 0.4276 0.2964 0.3079 0.0423 Uiso 1.00 calc . . .
H(39) H 0.3846 0.1955 0.3271 0.0423 Uiso 1.00 calc . . .
H(40) H -0.4228 0.3445 -0.0393 0.0280 Uiso 1.00 calc . . .
H(41) H -0.2880 0.3319 0.0642 0.0344 Uiso 1.00 calc . . .
H(42) H -0.1399 0.3146 0.0343 0.0325 Uiso 1.00 calc . . .
H(43) H -0.0403 0.3030 -0.0525 0.0409 Uiso 1.00 calc . . .
H(44) H -0.0992 0.2549 -0.1443 0.0409 Uiso 1.00 calc . . .
H(45) H -0.0047 0.4579 -0.0792 0.0616 Uiso 1.00 calc . . .
H(46) H 0.0420 0.3839 -0.1271 0.0616 Uiso 1.00 calc . . .
H(47) H -0.0814 0.4849 -0.1879 0.0424 Uiso 1.00 calc . . .
H(48) H -0.0217 0.4239 -0.2333 0.0424 Uiso 1.00 calc . . .
H(49) H -0.1818 0.3621 -0.3072 0.0350 Uiso 1.00 calc . . .
H(50) H -0.1584 0.2816 -0.2622 0.0350 Uiso 1.00 calc . . .
H(51) H -0.3531 0.2196 -0.4073 0.0318 Uiso 1.00 calc . . .
H(52) H -0.3791 0.2326 -0.5424 0.0366 Uiso 1.00 calc . . .
H(53) H -0.4026 0.3816 -0.5731 0.0341 Uiso 1.00 calc . . .
H(54) H -0.4078 0.5127 -0.4708 0.0324 Uiso 1.00 calc . . .
H(55) H -0.3820 0.5005 -0.3361 0.0254 Uiso 1.00 calc . . .
H(56) H -0.5828 0.4700 -0.3072 0.0227 Uiso 1.00 calc . . .
H(57) H -0.7015 0.4468 -0.4297 0.0284 Uiso 1.00 calc . . .
H(58) H -0.7691 0.2879 -0.5207 0.0282 Uiso 1.00 calc . . .
H(59) H -0.7774 0.0714 -0.4966 0.0366 Uiso 1.00 calc . . .
H(60) H -0.7610 0.1248 -0.5644 0.0366 Uiso 1.00 calc . . .
H(61) H -0.6664 0.0222 -0.5787 0.0398 Uiso 1.00 calc . . .
H(62) H -0.5854 0.1162 -0.5178 0.0398 Uiso 1.00 calc . . .
H(63) H -0.6661 -0.0634 -0.4861 0.0338 Uiso 1.00 calc . . .
H(64) H -0.5530 -0.0008 -0.4579 0.0338 Uiso 1.00 calc . . .
H(65) H -0.7027 0.0374 -0.3851 0.0277 Uiso 1.00 calc . . .
H(66) H -0.6063 0.0093 -0.3438 0.0277 Uiso 1.00 calc . . .
H(67) H -0.3714 0.1038 -0.3188 0.0344 Uiso 1.00 calc . . .
H(68) H -0.2865 -0.0027 -0.2645 0.0441 Uiso 1.00 calc . . .
H(69) H -0.3270 -0.0592 -0.1557 0.0512 Uiso 1.00 calc . . .
H(70) H -0.4297 0.0109 -0.0888 0.0504 Uiso 1.00 calc . . .
H(71) H -0.5092 0.1247 -0.1385 0.0375 Uiso 1.00 calc . . .
H(72) H -0.7353 0.4081 -0.0812 0.0347 Uiso 1.00 calc . . .
H(73) H -0.7376 0.2964 -0.1119 0.0347 Uiso 1.00 calc . . .
H(74) H -0.6641 0.3614 -0.0277 0.0347 Uiso 1.00 calc . . .
H(75) H -0.6152 0.5380 -0.0963 0.0289 Uiso 1.00 calc . . .
H(76) H -0.5101 0.6813 -0.0917 0.0365 Uiso 1.00 calc . . .
H(77) H -0.4045 0.6856 -0.1063 0.0365 Uiso 1.00 calc . . .
H(78) H -0.4981 0.6721 -0.1794 0.0365 Uiso 1.00 calc . . .
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 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Ir Ir -1.444 7.990
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O(1) Ir(1) O(2) 88.84(10) . . . yes
O(1) Ir(1) N(1) 96.6(1) . . . yes
O(1) Ir(1) N(2) 87.6(1) . . . yes
O(1) Ir(1) C(11) 175.2(1) . . . yes
O(1) Ir(1) C(28) 90.6(1) . . . yes
O(2) Ir(1) N(1) 85.5(1) . . . yes
O(2) Ir(1) N(2) 95.4(1) . . . yes
O(2) Ir(1) C(11) 93.0(1) . . . yes
O(2) Ir(1) C(28) 175.0(1) . . . yes
N(1) Ir(1) N(2) 175.7(1) . . . yes
N(1) Ir(1) C(11) 79.1(1) . . . yes
N(1) Ir(1) C(28) 99.5(1) . . . yes
N(2) Ir(1) C(11) 96.7(1) . . . yes
N(2) Ir(1) C(28) 79.6(1) . . . yes
C(11) Ir(1) C(28) 88.0(1) . . . yes
O(3) Ir(2) O(4) 87.00(10) . . . yes
O(3) Ir(2) N(3) 95.0(1) . . . yes
O(3) Ir(2) N(4) 88.4(1) . . . yes
O(3) Ir(2) C(50) 173.5(1) . . . yes
O(3) Ir(2) C(67) 91.2(1) . . . yes
O(4) Ir(2) N(3) 91.8(1) . . . yes
O(4) Ir(2) N(4) 93.5(1) . . . yes
O(4) Ir(2) C(50) 95.9(1) . . . yes
O(4) Ir(2) C(67) 172.6(1) . . . yes
N(3) Ir(2) N(4) 173.8(1) . . . yes
N(3) Ir(2) C(50) 79.2(2) . . . yes
N(3) Ir(2) C(67) 95.5(1) . . . yes
N(4) Ir(2) C(50) 97.2(2) . . . yes
N(4) Ir(2) C(67) 79.2(1) . . . yes
C(50) Ir(2) C(67) 86.6(1) . . . yes
Ir(1) O(1) C(36) 124.8(2) . . . yes
Ir(1) O(2) C(38) 123.7(2) . . . yes
Ir(2) O(3) C(75) 126.0(2) . . . yes
Ir(2) O(4) C(77) 124.6(2) . . . yes
Ir(1) N(1) C(1) 123.6(2) . . . yes
Ir(1) N(1) C(5) 115.9(2) . . . yes
C(1) N(1) C(5) 120.5(3) . . . yes
Ir(1) N(2) C(18) 123.6(2) . . . yes
Ir(1) N(2) C(22) 115.5(3) . . . yes
C(18) N(2) C(22) 120.7(3) . . . yes
Ir(2) N(3) C(40) 122.7(3) . . . yes
Ir(2) N(3) C(44) 116.0(2) . . . yes
C(40) N(3) C(44) 121.1(3) . . . yes
Ir(2) N(4) C(57) 124.7(3) . . . yes
Ir(2) N(4) C(61) 115.9(2) . . . yes
C(57) N(4) C(61) 119.4(3) . . . yes
N(1) C(1) C(2) 121.8(3) . . . yes
N(1) C(1) H(1) 119.2 . . . no
C(2) C(1) H(1) 119.0 . . . no
C(1) C(2) C(3) 118.7(3) . . . yes
C(1) C(2) H(2) 120.6 . . . no
C(3) C(2) H(2) 120.7 . . . no
C(2) C(3) C(4) 120.2(4) . . . yes
C(2) C(3) H(3) 119.9 . . . no
C(4) C(3) H(3) 119.9 . . . no
C(3) C(4) C(5) 118.9(3) . . . yes
C(3) C(4) C(6) 119.0(3) . . . yes
C(5) C(4) C(6) 122.0(3) . . . yes
N(1) C(5) C(4) 119.5(3) . . . yes
N(1) C(5) C(10) 112.5(3) . . . yes
C(4) C(5) C(10) 127.9(3) . . . yes
C(4) C(6) C(7) 113.0(3) . . . yes
C(4) C(6) H(4) 108.7 . . . no
C(4) C(6) H(5) 108.8 . . . no
C(7) C(6) H(4) 108.4 . . . no
C(7) C(6) H(5) 108.3 . . . no
H(4) C(6) H(5) 109.7 . . . no
C(6) C(7) C(8) 114.6(3) . . . yes
C(6) C(7) H(6) 108.0 . . . no
C(6) C(7) H(7) 108.3 . . . no
C(8) C(7) H(6) 108.0 . . . no
C(8) C(7) H(7) 108.2 . . . no
H(6) C(7) H(7) 109.6 . . . no
C(7) C(8) C(9) 114.0(3) . . . yes
C(7) C(8) H(8) 108.4 . . . no
C(7) C(8) H(9) 108.2 . . . no
C(9) C(8) H(8) 108.3 . . . no
C(9) C(8) H(9) 108.5 . . . no
H(8) C(8) H(9) 109.4 . . . no
C(8) C(9) C(10) 116.0(3) . . . yes
C(8) C(9) H(10) 107.8 . . . no
C(8) C(9) H(11) 107.7 . . . no
C(10) C(9) H(10) 107.8 . . . no
C(10) C(9) H(11) 107.8 . . . no
H(10) C(9) H(11) 109.7 . . . no
C(5) C(10) C(9) 119.9(3) . . . yes
C(5) C(10) C(11) 116.0(3) . . . yes
C(9) C(10) C(11) 124.0(3) . . . yes
Ir(1) C(11) C(10) 116.4(3) . . . yes
Ir(1) C(11) C(12) 122.2(3) . . . yes
C(10) C(11) C(12) 121.4(3) . . . yes
C(11) C(12) C(13) 121.3(3) . . . yes
C(11) C(12) C(17) 120.9(3) . . . yes
C(13) C(12) C(17) 117.8(4) . . . yes
C(12) C(13) C(14) 120.5(4) . . . yes
C(12) C(13) H(12) 119.6 . . . no
C(14) C(13) H(12) 119.9 . . . no
C(13) C(14) C(15) 120.3(4) . . . yes
C(13) C(14) H(13) 119.9 . . . no
C(15) C(14) H(13) 119.8 . . . no
C(14) C(15) C(16) 120.7(4) . . . yes
C(14) C(15) H(14) 119.5 . . . no
C(16) C(15) H(14) 119.9 . . . no
C(15) C(16) C(17) 117.8(4) . . . yes
C(15) C(16) H(15) 121.2 . . . no
C(17) C(16) H(15) 121.0 . . . no
C(12) C(17) C(16) 122.8(4) . . . yes
C(12) C(17) H(16) 118.5 . . . no
C(16) C(17) H(16) 118.7 . . . no
N(2) C(18) C(19) 122.0(3) . . . yes
N(2) C(18) H(17) 119.1 . . . no
C(19) C(18) H(17) 119.0 . . . no
C(18) C(19) C(20) 117.7(4) . . . yes
C(18) C(19) H(18) 121.1 . . . no
C(20) C(19) H(18) 121.1 . . . no
C(19) C(20) C(21) 120.9(4) . . . yes
C(19) C(20) H(19) 119.1 . . . no
C(21) C(20) H(19) 120.0 . . . no
C(20) C(21) C(22) 119.1(3) . . . yes
C(20) C(21) C(23) 119.0(4) . . . yes
C(22) C(21) C(23) 121.8(4) . . . yes
N(2) C(22) C(21) 119.2(3) . . . yes
N(2) C(22) C(27) 111.8(3) . . . yes
C(21) C(22) C(27) 129.0(3) . . . yes
C(21) C(23) C(24) 112.8(4) . . . yes
C(21) C(23) H(20) 108.5 . . . no
C(21) C(23) H(21) 108.7 . . . no
C(24) C(23) H(20) 108.3 . . . no
C(24) C(23) H(21) 108.7 . . . no
H(20) C(23) H(21) 109.8 . . . no
C(23) C(24) C(25) 114.6(3) . . . yes
C(23) C(24) H(22) 107.9 . . . no
C(23) C(24) H(23) 107.7 . . . no
C(25) C(24) H(22) 108.7 . . . no
C(25) C(24) H(23) 108.3 . . . no
H(22) C(24) H(23) 109.5 . . . no
C(24) C(25) C(26) 112.3(3) . . . yes
C(24) C(25) H(24) 108.7 . . . no
C(24) C(25) H(25) 108.8 . . . no
C(26) C(25) H(24) 108.8 . . . no
C(26) C(25) H(25) 108.9 . . . no
H(24) C(25) H(25) 109.3 . . . no
C(25) C(26) C(27) 115.5(3) . . . yes
C(25) C(26) H(26) 108.0 . . . no
C(25) C(26) H(27) 108.0 . . . no
C(27) C(26) H(26) 108.0 . . . no
C(27) C(26) H(27) 107.9 . . . no
H(26) C(26) H(27) 109.5 . . . no
C(22) C(27) C(26) 117.6(4) . . . yes
C(22) C(27) C(28) 116.4(3) . . . yes
C(26) C(27) C(28) 125.7(4) . . . yes
Ir(1) C(28) C(27) 116.0(3) . . . yes
Ir(1) C(28) C(29) 121.8(3) . . . yes
C(27) C(28) C(29) 122.0(3) . . . yes
C(28) C(29) C(30) 120.7(4) . . . yes
C(28) C(29) C(34) 120.5(4) . . . yes
C(30) C(29) C(34) 118.8(4) . . . yes
C(29) C(30) C(31) 120.9(4) . . . yes
C(29) C(30) H(28) 119.2 . . . no
C(31) C(30) H(28) 119.9 . . . no
C(30) C(31) C(32) 120.2(5) . . . yes
C(30) C(31) H(29) 120.1 . . . no
C(32) C(31) H(29) 119.8 . . . no
C(31) C(32) C(33) 119.4(4) . . . yes
C(31) C(32) H(30) 120.4 . . . no
C(33) C(32) H(30) 120.2 . . . no
C(32) C(33) C(34) 121.6(4) . . . yes
C(32) C(33) H(31) 119.4 . . . no
C(34) C(33) H(31) 119.0 . . . no
C(29) C(34) C(33) 119.0(4) . . . yes
C(29) C(34) H(32) 120.4 . . . no
C(33) C(34) H(32) 120.5 . . . no
C(36) C(35) H(33) 109.9 . . . no
C(36) C(35) H(34) 110.3 . . . no
C(36) C(35) H(35) 109.0 . . . no
H(33) C(35) H(34) 110.2 . . . no
H(33) C(35) H(35) 108.4 . . . no
H(34) C(35) H(35) 108.9 . . . no
O(1) C(36) C(35) 115.8(3) . . . yes
O(1) C(36) C(37) 126.5(3) . . . yes
C(35) C(36) C(37) 117.7(3) . . . yes
C(36) C(37) C(38) 128.0(3) . . . yes
C(36) C(37) H(36) 116.0 . . . no
C(38) C(37) H(36) 116.0 . . . no
O(2) C(38) C(37) 127.5(3) . . . yes
O(2) C(38) C(39) 114.5(3) . . . yes
C(37) C(38) C(39) 118.0(3) . . . yes
C(38) C(39) H(37) 110.7 . . . no
C(38) C(39) H(38) 109.7 . . . no
C(38) C(39) H(39) 109.8 . . . no
H(37) C(39) H(38) 109.3 . . . no
H(37) C(39) H(39) 109.4 . . . no
H(38) C(39) H(39) 107.9 . . . no
N(3) C(40) C(41) 120.2(3) . . . yes
N(3) C(40) H(40) 120.0 . . . no
C(41) C(40) H(40) 119.8 . . . no
C(40) C(41) C(42) 119.3(4) . . . yes
C(40) C(41) H(41) 120.4 . . . no
C(42) C(41) H(41) 120.3 . . . no
C(41) C(42) C(43) 121.3(3) . . . yes
C(41) C(42) H(42) 119.5 . . . no
C(43) C(42) H(42) 119.2 . . . no
C(42) C(43) C(44) 118.6(4) . . . yes
C(42) C(43) C(45) 119.7(3) . . . yes
C(44) C(43) C(45) 121.5(4) . . . yes
N(3) C(44) C(43) 119.4(3) . . . yes
N(3) C(44) C(49) 112.9(3) . . . yes
C(43) C(44) C(49) 127.8(3) . . . yes
C(43) C(45) C(46) 116.2(4) . . . yes
C(43) C(45) H(43) 107.7 . . . no
C(43) C(45) H(44) 107.7 . . . no
C(46) C(45) H(43) 107.9 . . . no
C(46) C(45) H(44) 107.8 . . . no
H(43) C(45) H(44) 109.4 . . . no
C(45) C(46) C(47) 116.1(4) . . . yes
C(45) C(46) H(45) 107.7 . . . no
C(45) C(46) H(46) 107.9 . . . no
C(47) C(46) H(45) 107.6 . . . no
C(47) C(46) H(46) 108.2 . . . no
H(45) C(46) H(46) 109.2 . . . no
C(46) C(47) C(48) 117.2(4) . . . yes
C(46) C(47) H(47) 108.1 . . . no
C(46) C(47) H(48) 107.5 . . . no
C(48) C(47) H(47) 107.5 . . . no
C(48) C(47) H(48) 107.1 . . . no
H(47) C(47) H(48) 109.3 . . . no
C(47) C(48) C(49) 116.8(4) . . . yes
C(47) C(48) H(49) 107.7 . . . no
C(47) C(48) H(50) 107.6 . . . no
C(49) C(48) H(49) 107.7 . . . no
C(49) C(48) H(50) 107.5 . . . no
H(49) C(48) H(50) 109.5 . . . no
C(44) C(49) C(48) 121.6(3) . . . yes
C(44) C(49) C(50) 115.0(3) . . . yes
C(48) C(49) C(50) 123.5(3) . . . yes
Ir(2) C(50) C(49) 116.6(3) . . . yes
Ir(2) C(50) C(51) 121.6(2) . . . yes
C(49) C(50) C(51) 121.8(3) . . . yes
C(50) C(51) C(52) 122.4(3) . . . yes
C(50) C(51) C(56) 119.5(3) . . . yes
C(52) C(51) C(56) 118.1(3) . . . yes
C(51) C(52) C(53) 121.3(3) . . . yes
C(51) C(52) H(51) 119.3 . . . no
C(53) C(52) H(51) 119.4 . . . no
C(52) C(53) C(54) 119.6(4) . . . yes
C(52) C(53) H(52) 120.2 . . . no
C(54) C(53) H(52) 120.3 . . . no
C(53) C(54) C(55) 119.9(4) . . . yes
C(53) C(54) H(53) 120.3 . . . no
C(55) C(54) H(53) 119.7 . . . no
C(54) C(55) C(56) 120.7(3) . . . yes
C(54) C(55) H(54) 119.7 . . . no
C(56) C(55) H(54) 119.6 . . . no
C(51) C(56) C(55) 120.3(4) . . . yes
C(51) C(56) H(55) 119.7 . . . no
C(55) C(56) H(55) 120.0 . . . no
N(4) C(57) C(58) 121.7(4) . . . yes
N(4) C(57) H(56) 119.3 . . . no
C(58) C(57) H(56) 119.0 . . . no
C(57) C(58) C(59) 119.7(3) . . . yes
C(57) C(58) H(57) 119.9 . . . no
C(59) C(58) H(57) 120.3 . . . no
C(58) C(59) C(60) 120.7(3) . . . yes
C(58) C(59) H(58) 119.6 . . . no
C(60) C(59) H(58) 119.7 . . . no
C(59) C(60) C(61) 117.5(4) . . . yes
C(59) C(60) C(62) 119.1(3) . . . yes
C(61) C(60) C(62) 123.3(3) . . . yes
N(4) C(61) C(60) 120.7(3) . . . yes
N(4) C(61) C(66) 112.5(3) . . . yes
C(60) C(61) C(66) 126.6(4) . . . yes
C(60) C(62) C(63) 113.2(3) . . . yes
C(60) C(62) H(59) 108.6 . . . no
C(60) C(62) H(60) 108.6 . . . no
C(63) C(62) H(59) 108.4 . . . no
C(63) C(62) H(60) 108.6 . . . no
H(59) C(62) H(60) 109.5 . . . no
C(62) C(63) C(64) 114.0(4) . . . yes
C(62) C(63) H(61) 108.1 . . . no
C(62) C(63) H(62) 108.3 . . . no
C(64) C(63) H(61) 108.6 . . . no
C(64) C(63) H(62) 108.5 . . . no
H(61) C(63) H(62) 109.4 . . . no
C(63) C(64) C(65) 113.1(3) . . . yes
C(63) C(64) H(63) 108.6 . . . no
C(63) C(64) H(64) 108.8 . . . no
C(65) C(64) H(63) 108.4 . . . no
C(65) C(64) H(64) 108.7 . . . no
H(63) C(64) H(64) 109.2 . . . no
C(64) C(65) C(66) 116.1(3) . . . yes
C(64) C(65) H(65) 107.9 . . . no
C(64) C(65) H(66) 107.8 . . . no
C(66) C(65) H(65) 107.8 . . . no
C(66) C(65) H(66) 107.8 . . . no
H(65) C(65) H(66) 109.3 . . . no
C(61) C(66) C(65) 118.8(3) . . . yes
C(61) C(66) C(67) 115.4(3) . . . yes
C(65) C(66) C(67) 125.2(3) . . . yes
Ir(2) C(67) C(66) 116.8(3) . . . yes
Ir(2) C(67) C(68) 122.5(3) . . . yes
C(66) C(67) C(68) 120.6(4) . . . yes
C(67) C(68) C(69) 121.6(3) . . . yes
C(67) C(68) C(73) 120.4(4) . . . yes
C(69) C(68) C(73) 118.0(3) . . . yes
C(68) C(69) C(70) 122.2(4) . . . yes
C(68) C(69) H(67) 118.9 . . . no
C(70) C(69) H(67) 118.8 . . . no
C(69) C(70) C(71) 119.1(4) . . . yes
C(69) C(70) H(68) 120.6 . . . no
C(71) C(70) H(68) 120.3 . . . no
C(70) C(71) C(72) 120.0(4) . . . yes
C(70) C(71) H(69) 120.1 . . . no
C(72) C(71) H(69) 119.9 . . . no
C(71) C(72) C(73) 121.0(4) . . . yes
C(71) C(72) H(70) 119.4 . . . no
C(73) C(72) H(70) 119.6 . . . no
C(68) C(73) C(72) 119.4(4) . . . yes
C(68) C(73) H(71) 120.3 . . . no
C(72) C(73) H(71) 120.3 . . . no
C(75) C(74) H(72) 110.1 . . . no
C(75) C(74) H(73) 110.1 . . . no
C(75) C(74) H(74) 109.1 . . . no
H(72) C(74) H(73) 110.2 . . . no
H(72) C(74) H(74) 108.8 . . . no
H(73) C(74) H(74) 108.6 . . . no
O(3) C(75) C(74) 116.5(3) . . . yes
O(3) C(75) C(76) 125.2(3) . . . yes
C(74) C(75) C(76) 118.2(4) . . . yes
C(75) C(76) C(77) 128.6(4) . . . yes
C(75) C(76) H(75) 115.6 . . . no
C(77) C(76) H(75) 115.8 . . . no
O(4) C(77) C(76) 127.3(3) . . . yes
O(4) C(77) C(78) 115.6(3) . . . yes
C(76) C(77) C(78) 117.1(4) . . . yes
C(77) C(78) H(76) 109.3 . . . no
C(77) C(78) H(77) 109.2 . . . no
C(77) C(78) H(78) 109.8 . . . no
H(76) C(78) H(77) 109.0 . . . no
H(76) C(78) H(78) 109.8 . . . no
H(77) C(78) H(78) 109.8 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir(1) O(1) 2.151(2) . . yes
Ir(1) O(2) 2.140(4) . . yes
Ir(1) N(1) 2.039(3) . . yes
Ir(1) N(2) 2.024(3) . . yes
Ir(1) C(11) 1.997(3) . . yes
Ir(1) C(28) 1.994(4) . . yes
Ir(2) O(3) 2.160(3) . . yes
Ir(2) O(4) 2.167(3) . . yes
Ir(2) N(3) 2.033(3) . . yes
Ir(2) N(4) 2.032(3) . . yes
Ir(2) C(50) 1.988(4) . . yes
Ir(2) C(67) 2.002(4) . . yes
O(1) C(36) 1.266(4) . . yes
O(2) C(38) 1.285(4) . . yes
O(3) C(75) 1.279(5) . . yes
O(4) C(77) 1.272(5) . . yes
N(1) C(1) 1.347(4) . . yes
N(1) C(5) 1.375(4) . . yes
N(2) C(18) 1.340(5) . . yes
N(2) C(22) 1.381(5) . . yes
N(3) C(40) 1.345(5) . . yes
N(3) C(44) 1.369(5) . . yes
N(4) C(57) 1.350(4) . . yes
N(4) C(61) 1.376(5) . . yes
C(1) C(2) 1.367(6) . . yes
C(1) H(1) 0.950 . . no
C(2) C(3) 1.399(5) . . yes
C(2) H(2) 0.951 . . no
C(3) C(4) 1.380(5) . . yes
C(3) H(3) 0.949 . . no
C(4) C(5) 1.405(5) . . yes
C(4) C(6) 1.519(5) . . yes
C(5) C(10) 1.452(5) . . yes
C(6) C(7) 1.529(6) . . yes
C(6) H(4) 0.949 . . no
C(6) H(5) 0.948 . . no
C(7) C(8) 1.536(6) . . yes
C(7) H(6) 0.951 . . no
C(7) H(7) 0.947 . . no
C(8) C(9) 1.511(6) . . yes
C(8) H(8) 0.951 . . no
C(8) H(9) 0.950 . . no
C(9) C(10) 1.524(5) . . yes
C(9) H(10) 0.948 . . no
C(9) H(11) 0.949 . . no
C(10) C(11) 1.349(5) . . yes
C(11) C(12) 1.486(5) . . yes
C(12) C(13) 1.397(5) . . yes
C(12) C(17) 1.382(6) . . yes
C(13) C(14) 1.391(6) . . yes
C(13) H(12) 0.950 . . no
C(14) C(15) 1.381(6) . . yes
C(14) H(13) 0.948 . . no
C(15) C(16) 1.391(6) . . yes
C(15) H(14) 0.948 . . no
C(16) C(17) 1.398(5) . . yes
C(16) H(15) 0.951 . . no
C(17) H(16) 0.951 . . no
C(18) C(19) 1.386(6) . . yes
C(18) H(17) 0.949 . . no
C(19) C(20) 1.394(6) . . yes
C(19) H(18) 0.950 . . no
C(20) C(21) 1.384(6) . . yes
C(20) H(19) 0.951 . . no
C(21) C(22) 1.398(6) . . yes
C(21) C(23) 1.529(6) . . yes
C(22) C(27) 1.457(5) . . yes
C(23) C(24) 1.536(7) . . yes
C(23) H(20) 0.949 . . no
C(23) H(21) 0.947 . . no
C(24) C(25) 1.529(6) . . yes
C(24) H(22) 0.947 . . no
C(24) H(23) 0.953 . . no
C(25) C(26) 1.525(5) . . yes
C(25) H(24) 0.951 . . no
C(25) H(25) 0.952 . . no
C(26) C(27) 1.524(5) . . yes
C(26) H(26) 0.949 . . no
C(26) H(27) 0.951 . . no
C(27) C(28) 1.334(6) . . yes
C(28) C(29) 1.488(6) . . yes
C(29) C(30) 1.391(6) . . yes
C(29) C(34) 1.397(5) . . yes
C(30) C(31) 1.378(7) . . yes
C(30) H(28) 0.947 . . no
C(31) C(32) 1.379(8) . . yes
C(31) H(29) 0.949 . . no
C(32) C(33) 1.366(7) . . yes
C(32) H(30) 0.948 . . no
C(33) C(34) 1.390(6) . . yes
C(33) H(31) 0.951 . . no
C(34) H(32) 0.949 . . no
C(35) C(36) 1.509(5) . . yes
C(35) H(33) 0.949 . . no
C(35) H(34) 0.943 . . no
C(35) H(35) 0.964 . . no
C(36) C(37) 1.413(5) . . yes
C(37) C(38) 1.385(5) . . yes
C(37) H(36) 0.950 . . no
C(38) C(39) 1.516(6) . . yes
C(39) H(37) 0.942 . . no
C(39) H(38) 0.960 . . no
C(39) H(39) 0.959 . . no
C(40) C(41) 1.406(5) . . yes
C(40) H(40) 0.949 . . no
C(41) C(42) 1.358(6) . . yes
C(41) H(41) 0.951 . . no
C(42) C(43) 1.375(6) . . yes
C(42) H(42) 0.950 . . no
C(43) C(44) 1.416(5) . . yes
C(43) C(45) 1.515(6) . . yes
C(44) C(49) 1.452(5) . . yes
C(45) C(46) 1.501(6) . . yes
C(45) H(43) 0.952 . . no
C(45) H(44) 0.949 . . no
C(46) C(47) 1.511(6) . . yes
C(46) H(45) 0.954 . . no
C(46) H(46) 0.949 . . no
C(47) C(48) 1.512(6) . . yes
C(47) H(47) 0.948 . . no
C(47) H(48) 0.954 . . no
C(48) C(49) 1.509(5) . . yes
C(48) H(49) 0.950 . . no
C(48) H(50) 0.949 . . no
C(49) C(50) 1.366(5) . . yes
C(50) C(51) 1.486(5) . . yes
C(51) C(52) 1.382(6) . . yes
C(51) C(56) 1.405(5) . . yes
C(52) C(53) 1.392(5) . . yes
C(52) H(51) 0.952 . . no
C(53) C(54) 1.382(6) . . yes
C(53) H(52) 0.951 . . no
C(54) C(55) 1.374(6) . . yes
C(54) H(53) 0.952 . . no
C(55) C(56) 1.382(6) . . yes
C(55) H(54) 0.953 . . no
C(56) H(55) 0.951 . . no
C(57) C(58) 1.362(5) . . yes
C(57) H(56) 0.950 . . no
C(58) C(59) 1.373(6) . . yes
C(58) H(57) 0.951 . . no
C(59) C(60) 1.391(5) . . yes
C(59) H(58) 0.951 . . no
C(60) C(61) 1.405(5) . . yes
C(60) C(62) 1.502(6) . . yes
C(61) C(66) 1.470(4) . . yes
C(62) C(63) 1.526(6) . . yes
C(62) H(59) 0.950 . . no
C(62) H(60) 0.950 . . no
C(63) C(64) 1.522(6) . . yes
C(63) H(61) 0.952 . . no
C(63) H(62) 0.949 . . no
C(64) C(65) 1.528(6) . . yes
C(64) H(63) 0.955 . . no
C(64) H(64) 0.948 . . no
C(65) C(66) 1.510(5) . . yes
C(65) H(65) 0.951 . . no
C(65) H(66) 0.951 . . no
C(66) C(67) 1.338(5) . . yes
C(67) C(68) 1.484(5) . . yes
C(68) C(69) 1.372(6) . . yes
C(68) C(73) 1.399(5) . . yes
C(69) C(70) 1.381(5) . . yes
C(69) H(67) 0.948 . . no
C(70) C(71) 1.369(6) . . yes
C(70) H(68) 0.950 . . no
C(71) C(72) 1.366(7) . . yes
C(71) H(69) 0.950 . . no
C(72) C(73) 1.389(6) . . yes
C(72) H(70) 0.950 . . no
C(73) H(71) 0.949 . . no
C(74) C(75) 1.508(5) . . yes
C(74) H(72) 0.945 . . no
C(74) H(73) 0.947 . . no
C(74) H(74) 0.964 . . no
C(75) C(76) 1.405(5) . . yes
C(76) C(77) 1.380(6) . . yes
C(76) H(75) 0.951 . . no
C(77) C(78) 1.512(5) . . yes
C(78) H(76) 0.953 . . no
C(78) H(77) 0.953 . . no
C(78) H(78) 0.943 . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O(4) C(35) 3.410(6) . 2_565 ?
O(4) C(37) 3.533(5) . 2_565 ?
C(2) C(55) 3.479(7) . 2_565 ?
C(2) C(6) 3.585(6) . 2_566 ?
C(2) C(54) 3.589(7) . 2_565 ?
C(3) C(3) 3.317(8) . 2_566 ?
C(3) C(58) 3.573(6) . 1_656 ?
C(4) C(59) 3.443(6) . 1_656 ?
C(5) C(59) 3.432(6) . 1_656 ?
C(18) C(20) 3.521(5) . 2_555 ?
C(19) C(21) 3.360(5) . 2_555 ?
C(19) C(20) 3.516(5) . 2_555 ?
C(19) C(22) 3.558(5) . 2_555 ?
C(25) C(73) 3.573(7) . 2_455 ?
C(39) C(54) 3.465(7) . 1_656 ?
C(55) C(58) 3.563(5) . 2_464 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir(1) O(1) C(36) C(35) -179.8(2) . . . . yes
Ir(1) O(1) C(36) C(37) -0.6(6) . . . . yes
Ir(1) O(2) C(38) C(37) -9.4(6) . . . . yes
Ir(1) O(2) C(38) C(39) 171.4(3) . . . . yes
Ir(1) N(1) C(1) C(2) -176.3(2) . . . . yes
Ir(1) N(1) C(5) C(4) -178.8(2) . . . . yes
Ir(1) N(1) C(5) C(10) 4.3(3) . . . . yes
Ir(1) N(2) C(18) C(19) 174.5(3) . . . . yes
Ir(1) N(2) C(22) C(21) -170.3(2) . . . . yes
Ir(1) N(2) C(22) C(27) 9.0(4) . . . . yes
Ir(1) C(11) C(10) C(5) 0.7(4) . . . . yes
Ir(1) C(11) C(10) C(9) -174.9(3) . . . . yes
Ir(1) C(11) C(12) C(13) 71.1(4) . . . . yes
Ir(1) C(11) C(12) C(17) -108.4(4) . . . . yes
Ir(1) C(28) C(27) C(22) 3.8(4) . . . . yes
Ir(1) C(28) C(27) C(26) -170.0(3) . . . . yes
Ir(1) C(28) C(29) C(30) -117.1(4) . . . . yes
Ir(1) C(28) C(29) C(34) 61.0(4) . . . . yes
Ir(2) O(3) C(75) C(74) 178.6(2) . . . . yes
Ir(2) O(3) C(75) C(76) -5.2(5) . . . . yes
Ir(2) O(4) C(77) C(76) 7.9(5) . . . . yes
Ir(2) O(4) C(77) C(78) -171.8(2) . . . . yes
Ir(2) N(3) C(40) C(41) 173.9(3) . . . . yes
Ir(2) N(3) C(44) C(43) -172.5(3) . . . . yes
Ir(2) N(3) C(44) C(49) 6.9(4) . . . . yes
Ir(2) N(4) C(57) C(58) 175.6(3) . . . . yes
Ir(2) N(4) C(61) C(60) -173.3(3) . . . . yes
Ir(2) N(4) C(61) C(66) 2.3(4) . . . . yes
Ir(2) C(50) C(49) C(44) -2.7(4) . . . . yes
Ir(2) C(50) C(49) C(48) 177.3(3) . . . . yes
Ir(2) C(50) C(51) C(52) -109.8(4) . . . . yes
Ir(2) C(50) C(51) C(56) 69.5(4) . . . . yes
Ir(2) C(67) C(66) C(61) 2.8(4) . . . . yes
Ir(2) C(67) C(66) C(65) -167.8(3) . . . . yes
Ir(2) C(67) C(68) C(69) -106.1(4) . . . . yes
Ir(2) C(67) C(68) C(73) 76.7(4) . . . . yes
O(1) Ir(1) O(2) C(38) 8.5(3) . . . . yes
O(1) Ir(1) N(1) C(1) -8.5(3) . . . . yes
O(1) Ir(1) N(1) C(5) 174.6(2) . . . . yes
O(1) Ir(1) N(2) C(18) 87.9(3) . . . . yes
O(1) Ir(1) N(2) C(22) -96.7(2) . . . . yes
O(1) Ir(1) C(11) C(10) -25(1) . . . . yes
O(1) Ir(1) C(11) C(12) 152(1) . . . . yes
O(1) Ir(1) C(28) C(27) 88.3(3) . . . . yes
O(1) Ir(1) C(28) C(29) -87.4(3) . . . . yes
O(1) C(36) C(37) C(38) 3.2(7) . . . . yes
O(2) Ir(1) O(1) C(36) -3.9(3) . . . . yes
O(2) Ir(1) N(1) C(1) 79.8(3) . . . . yes
O(2) Ir(1) N(1) C(5) -97.1(2) . . . . yes
O(2) Ir(1) N(2) C(18) -0.7(3) . . . . yes
O(2) Ir(1) N(2) C(22) 174.7(2) . . . . yes
O(2) Ir(1) C(11) C(10) 86.1(3) . . . . yes
O(2) Ir(1) C(11) C(12) -95.1(3) . . . . yes
O(2) Ir(1) C(28) C(27) 4(1) . . . . yes
O(2) Ir(1) C(28) C(29) -170(1) . . . . yes
O(2) C(38) C(37) C(36) 2.6(8) . . . . yes
O(3) Ir(2) O(4) C(77) -11.2(3) . . . . yes
O(3) Ir(2) N(3) C(40) -4.4(3) . . . . yes
O(3) Ir(2) N(3) C(44) 170.6(3) . . . . yes
O(3) Ir(2) N(4) C(57) 87.8(3) . . . . yes
O(3) Ir(2) N(4) C(61) -92.2(3) . . . . yes
O(3) Ir(2) C(50) C(49) -21(1) . . . . yes
O(3) Ir(2) C(50) C(51) 155.7(10) . . . . yes
O(3) Ir(2) C(67) C(66) 87.0(3) . . . . yes
O(3) Ir(2) C(67) C(68) -96.0(3) . . . . yes
O(3) C(75) C(76) C(77) -3.5(7) . . . . yes
O(4) Ir(2) O(3) C(75) 10.0(3) . . . . yes
O(4) Ir(2) N(3) C(40) 82.7(3) . . . . yes
O(4) Ir(2) N(3) C(44) -102.2(3) . . . . yes
O(4) Ir(2) N(4) C(57) 0.9(3) . . . . yes
O(4) Ir(2) N(4) C(61) -179.1(3) . . . . yes
O(4) Ir(2) C(50) C(49) 95.6(3) . . . . yes
O(4) Ir(2) C(50) C(51) -87.6(3) . . . . yes
O(4) Ir(2) C(67) C(66) 11(1) . . . . yes
O(4) Ir(2) C(67) C(68) -171.6(8) . . . . yes
O(4) C(77) C(76) C(75) 1.9(7) . . . . yes
N(1) Ir(1) O(1) C(36) 81.4(3) . . . . yes
N(1) Ir(1) O(2) C(38) -88.2(3) . . . . yes
N(1) Ir(1) N(2) C(18) -102(1) . . . . yes
N(1) Ir(1) N(2) C(22) 72(1) . . . . yes
N(1) Ir(1) C(11) C(10) 1.3(3) . . . . yes
N(1) Ir(1) C(11) C(12) -179.9(3) . . . . yes
N(1) Ir(1) C(28) C(27) -174.9(3) . . . . yes
N(1) Ir(1) C(28) C(29) 9.4(3) . . . . yes
N(1) C(1) C(2) C(3) -5.0(5) . . . . yes
N(1) C(5) C(4) C(3) -4.0(5) . . . . yes
N(1) C(5) C(4) C(6) 171.7(3) . . . . yes
N(1) C(5) C(10) C(9) 172.5(3) . . . . yes
N(1) C(5) C(10) C(11) -3.3(4) . . . . yes
N(2) Ir(1) O(1) C(36) -99.4(3) . . . . yes
N(2) Ir(1) O(2) C(38) 96.0(3) . . . . yes
N(2) Ir(1) N(1) C(1) -177(1) . . . . yes
N(2) Ir(1) N(1) C(5) 5(1) . . . . yes
N(2) Ir(1) C(11) C(10) -178.1(3) . . . . yes
N(2) Ir(1) C(11) C(12) 0.7(3) . . . . yes
N(2) Ir(1) C(28) C(27) 0.9(3) . . . . yes
N(2) Ir(1) C(28) C(29) -174.8(3) . . . . yes
N(2) C(18) C(19) C(20) -3.5(5) . . . . yes
N(2) C(22) C(21) C(20) -5.7(5) . . . . yes
N(2) C(22) C(21) C(23) 170.5(3) . . . . yes
N(2) C(22) C(27) C(26) 166.0(3) . . . . yes
N(2) C(22) C(27) C(28) -8.4(4) . . . . yes
N(3) Ir(2) O(3) C(75) 101.6(3) . . . . yes
N(3) Ir(2) O(4) C(77) -106.1(3) . . . . yes
N(3) Ir(2) N(4) C(57) -148.6(10) . . . . yes
N(3) Ir(2) N(4) C(61) 31(1) . . . . yes
N(3) Ir(2) C(50) C(49) 4.9(3) . . . . yes
N(3) Ir(2) C(50) C(51) -178.3(3) . . . . yes
N(3) Ir(2) C(67) C(66) -177.9(3) . . . . yes
N(3) Ir(2) C(67) C(68) -0.8(3) . . . . yes
N(3) C(40) C(41) C(42) -1.6(6) . . . . yes
N(3) C(44) C(43) C(42) -1.7(6) . . . . yes
N(3) C(44) C(43) C(45) 175.0(4) . . . . yes
N(3) C(44) C(49) C(48) 177.2(3) . . . . yes
N(3) C(44) C(49) C(50) -2.8(5) . . . . yes
N(4) Ir(2) O(3) C(75) -83.6(3) . . . . yes
N(4) Ir(2) O(4) C(77) 77.0(3) . . . . yes
N(4) Ir(2) N(3) C(40) -127.8(10) . . . . yes
N(4) Ir(2) N(3) C(44) 47(1) . . . . yes
N(4) Ir(2) C(50) C(49) -170.1(3) . . . . yes
N(4) Ir(2) C(50) C(51) 6.7(3) . . . . yes
N(4) Ir(2) C(67) C(66) -1.2(3) . . . . yes
N(4) Ir(2) C(67) C(68) 175.9(3) . . . . yes
N(4) C(57) C(58) C(59) 0.6(6) . . . . yes
N(4) C(61) C(60) C(59) -5.1(5) . . . . yes
N(4) C(61) C(60) C(62) 170.8(4) . . . . yes
N(4) C(61) C(66) C(65) 167.9(3) . . . . yes
N(4) C(61) C(66) C(67) -3.3(5) . . . . yes
C(1) N(1) Ir(1) C(11) 173.7(3) . . . . yes
C(1) N(1) Ir(1) C(28) -100.2(3) . . . . yes
C(1) N(1) C(5) C(4) 4.2(5) . . . . yes
C(1) N(1) C(5) C(10) -172.6(3) . . . . yes
C(1) C(2) C(3) C(4) 5.1(5) . . . . yes
C(2) C(1) N(1) C(5) 0.4(5) . . . . yes
C(2) C(3) C(4) C(5) -0.7(5) . . . . yes
C(2) C(3) C(4) C(6) -176.5(3) . . . . yes
C(3) C(4) C(5) C(10) 172.3(3) . . . . yes
C(3) C(4) C(6) C(7) 131.6(4) . . . . yes
C(4) C(5) C(10) C(9) -4.0(5) . . . . yes
C(4) C(5) C(10) C(11) -179.8(3) . . . . yes
C(4) C(6) C(7) C(8) 83.3(4) . . . . yes
C(5) N(1) Ir(1) C(11) -3.2(2) . . . . yes
C(5) N(1) Ir(1) C(28) 82.9(2) . . . . yes
C(5) C(4) C(6) C(7) -44.0(4) . . . . yes
C(5) C(10) C(9) C(8) 66.3(4) . . . . yes
C(5) C(10) C(11) C(12) -178.1(3) . . . . yes
C(6) C(4) C(5) C(10) -12.1(5) . . . . yes
C(6) C(7) C(8) C(9) -27.1(5) . . . . yes
C(7) C(8) C(9) C(10) -54.8(5) . . . . yes
C(8) C(9) C(10) C(11) -118.3(4) . . . . yes
C(9) C(10) C(11) C(12) 6.3(5) . . . . yes
C(10) C(11) Ir(1) C(28) -98.9(3) . . . . yes
C(10) C(11) C(12) C(13) -110.1(4) . . . . yes
C(10) C(11) C(12) C(17) 70.4(5) . . . . yes
C(11) Ir(1) O(1) C(36) 108(1) . . . . yes
C(11) Ir(1) O(2) C(38) -167.0(3) . . . . yes
C(11) Ir(1) N(2) C(18) -94.3(3) . . . . yes
C(11) Ir(1) N(2) C(22) 81.0(2) . . . . yes
C(11) Ir(1) C(28) C(27) -96.3(3) . . . . yes
C(11) Ir(1) C(28) C(29) 88.0(3) . . . . yes
C(11) C(12) C(13) C(14) 178.9(4) . . . . yes
C(11) C(12) C(17) C(16) -178.7(4) . . . . yes
C(12) C(11) Ir(1) C(28) 80.0(3) . . . . yes
C(12) C(13) C(14) C(15) 0.4(6) . . . . yes
C(12) C(17) C(16) C(15) -0.6(6) . . . . yes
C(13) C(12) C(17) C(16) 1.7(6) . . . . yes
C(13) C(14) C(15) C(16) 0.8(6) . . . . yes
C(14) C(13) C(12) C(17) -1.6(6) . . . . yes
C(14) C(15) C(16) C(17) -0.6(6) . . . . yes
C(18) N(2) Ir(1) C(28) 179.0(3) . . . . yes
C(18) N(2) C(22) C(21) 5.2(5) . . . . yes
C(18) N(2) C(22) C(27) -175.5(3) . . . . yes
C(18) C(19) C(20) C(21) 2.9(5) . . . . yes
C(19) C(18) N(2) C(22) -0.6(5) . . . . yes
C(19) C(20) C(21) C(22) 1.6(5) . . . . yes
C(19) C(20) C(21) C(23) -174.6(3) . . . . yes
C(20) C(21) C(22) C(27) 175.2(3) . . . . yes
C(20) C(21) C(23) C(24) 136.1(4) . . . . yes
C(21) C(22) C(27) C(26) -14.9(5) . . . . yes
C(21) C(22) C(27) C(28) 170.8(3) . . . . yes
C(21) C(23) C(24) C(25) 85.5(4) . . . . yes
C(22) N(2) Ir(1) C(28) -5.7(2) . . . . yes
C(22) C(21) C(23) C(24) -40.1(5) . . . . yes
C(22) C(27) C(26) C(25) 74.0(5) . . . . yes
C(22) C(27) C(28) C(29) 179.5(3) . . . . yes
C(23) C(21) C(22) C(27) -8.7(6) . . . . yes
C(23) C(24) C(25) C(26) -35.3(5) . . . . yes
C(24) C(25) C(26) C(27) -51.0(5) . . . . yes
C(25) C(26) C(27) C(28) -112.3(4) . . . . yes
C(26) C(27) C(28) C(29) 5.7(6) . . . . yes
C(27) C(28) C(29) C(30) 67.5(5) . . . . yes
C(27) C(28) C(29) C(34) -114.4(4) . . . . yes
C(28) Ir(1) O(1) C(36) -178.9(3) . . . . yes
C(28) Ir(1) O(2) C(38) 91(1) . . . . yes
C(28) C(29) C(30) C(31) -179.7(4) . . . . yes
C(28) C(29) C(34) C(33) 178.4(4) . . . . yes
C(29) C(30) C(31) C(32) -0.5(8) . . . . yes
C(29) C(34) C(33) C(32) 3.2(7) . . . . yes
C(30) C(29) C(34) C(33) -3.4(6) . . . . yes
C(30) C(31) C(32) C(33) 0.1(8) . . . . yes
C(31) C(30) C(29) C(34) 2.2(7) . . . . yes
C(31) C(32) C(33) C(34) -1.4(7) . . . . yes
C(35) C(36) C(37) C(38) -177.6(4) . . . . yes
C(36) C(37) C(38) C(39) -178.2(4) . . . . yes
C(40) N(3) Ir(2) C(50) 178.4(3) . . . . yes
C(40) N(3) Ir(2) C(67) -96.1(3) . . . . yes
C(40) N(3) C(44) C(43) 2.6(5) . . . . yes
C(40) N(3) C(44) C(49) -178.0(3) . . . . yes
C(40) C(41) C(42) C(43) 2.5(7) . . . . yes
C(41) C(40) N(3) C(44) -0.9(6) . . . . yes
C(41) C(42) C(43) C(44) -0.9(6) . . . . yes
C(41) C(42) C(43) C(45) -177.6(4) . . . . yes
C(42) C(43) C(44) C(49) 179.0(4) . . . . yes
C(42) C(43) C(45) C(46) -121.0(4) . . . . yes
C(43) C(44) C(49) C(48) -3.4(6) . . . . yes
C(43) C(44) C(49) C(50) 176.6(4) . . . . yes
C(43) C(45) C(46) C(47) -64.2(6) . . . . yes
C(44) N(3) Ir(2) C(50) -6.5(3) . . . . yes
C(44) N(3) Ir(2) C(67) 79.0(3) . . . . yes
C(44) C(43) C(45) C(46) 62.3(6) . . . . yes
C(44) C(49) C(48) C(47) -50.3(5) . . . . yes
C(44) C(49) C(50) C(51) -179.5(3) . . . . yes
C(45) C(43) C(44) C(49) -4.3(6) . . . . yes
C(45) C(46) C(47) C(48) -8.6(7) . . . . yes
C(46) C(47) C(48) C(49) 71.6(5) . . . . yes
C(47) C(48) C(49) C(50) 129.7(4) . . . . yes
C(48) C(49) C(50) C(51) 0.5(6) . . . . yes
C(49) C(50) Ir(2) C(67) -91.4(3) . . . . yes
C(49) C(50) C(51) C(52) 66.9(5) . . . . yes
C(49) C(50) C(51) C(56) -113.8(4) . . . . yes
C(50) Ir(2) O(3) C(75) 127(1) . . . . yes
C(50) Ir(2) O(4) C(77) 174.6(3) . . . . yes
C(50) Ir(2) N(4) C(57) -95.6(3) . . . . yes
C(50) Ir(2) N(4) C(61) 84.4(3) . . . . yes
C(50) Ir(2) C(67) C(66) -99.1(3) . . . . yes
C(50) Ir(2) C(67) C(68) 77.9(3) . . . . yes
C(50) C(51) C(52) C(53) 179.2(4) . . . . yes
C(50) C(51) C(56) C(55) -179.2(3) . . . . yes
C(51) C(50) Ir(2) C(67) 85.4(3) . . . . yes
C(51) C(52) C(53) C(54) 0.8(6) . . . . yes
C(51) C(56) C(55) C(54) -0.8(6) . . . . yes
C(52) C(51) C(56) C(55) 0.1(5) . . . . yes
C(52) C(53) C(54) C(55) -1.4(6) . . . . yes
C(53) C(52) C(51) C(56) -0.1(6) . . . . yes
C(53) C(54) C(55) C(56) 1.4(6) . . . . yes
C(57) N(4) Ir(2) C(67) 179.3(3) . . . . yes
C(57) N(4) C(61) C(60) 6.7(5) . . . . yes
C(57) N(4) C(61) C(66) -177.7(3) . . . . yes
C(57) C(58) C(59) C(60) 0.9(6) . . . . yes
C(58) C(57) N(4) C(61) -4.4(5) . . . . yes
C(58) C(59) C(60) C(61) 1.4(6) . . . . yes
C(58) C(59) C(60) C(62) -174.8(4) . . . . yes
C(59) C(60) C(61) C(66) 179.9(4) . . . . yes
C(59) C(60) C(62) C(63) 131.4(4) . . . . yes
C(60) C(61) C(66) C(65) -16.7(6) . . . . yes
C(60) C(61) C(66) C(67) 172.0(4) . . . . yes
C(60) C(62) C(63) C(64) 85.9(5) . . . . yes
C(61) N(4) Ir(2) C(67) -0.7(3) . . . . yes
C(61) C(60) C(62) C(63) -44.4(5) . . . . yes
C(61) C(66) C(65) C(64) 72.9(4) . . . . yes
C(61) C(66) C(67) C(68) -174.3(3) . . . . yes
C(62) C(60) C(61) C(66) -4.2(6) . . . . yes
C(62) C(63) C(64) C(65) -33.9(5) . . . . yes
C(63) C(64) C(65) C(66) -50.7(5) . . . . yes
C(64) C(65) C(66) C(67) -116.8(4) . . . . yes
C(65) C(66) C(67) C(68) 15.1(6) . . . . yes
C(66) C(67) C(68) C(69) 70.8(5) . . . . yes
C(66) C(67) C(68) C(73) -106.4(5) . . . . yes
C(67) Ir(2) O(3) C(75) -162.8(3) . . . . yes
C(67) Ir(2) O(4) C(77) 64.7(10) . . . . yes
C(67) C(68) C(69) C(70) -177.6(4) . . . . yes
C(67) C(68) C(73) C(72) 175.7(4) . . . . yes
C(68) C(69) C(70) C(71) 3.7(8) . . . . yes
C(68) C(73) C(72) C(71) 0.2(8) . . . . yes
C(69) C(68) C(73) C(72) -1.6(7) . . . . yes
C(69) C(70) C(71) C(72) -5.1(8) . . . . yes
C(70) C(69) C(68) C(73) -0.4(7) . . . . yes
C(70) C(71) C(72) C(73) 3.2(9) . . . . yes
C(74) C(75) C(76) C(77) 172.5(4) . . . . yes
C(75) C(76) C(77) C(78) -178.3(4) . . . . yes
C(75) C(76) C(77) C(78) -178.3(4) . . . . yes
