#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/25/7202502.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_7202502
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            'C35 H31 Ir N2 O2'
_chemical_formula_weight         703.86
_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                94.85(6)
_cell_angle_beta                 97.12(6)
_cell_angle_gamma                94.57(6)
_cell_formula_units_Z            4
_cell_length_a                   11.91(2)
_cell_length_b                   13.05(2)
_cell_length_c                   18.42(4)
_cell_measurement_reflns_used    21254
_cell_measurement_temperature    93.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2819(9)
_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 0.9250
_diffrn_measured_fraction_theta_max 0.9250
_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  0.028
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24537
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    4.782
_exptl_absorpt_correction_T_max  0.092
_exptl_absorpt_correction_T_min  0.028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.500
_refine_diff_density_max         1.14
_refine_diff_density_min         -0.85
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     721
_refine_ls_number_reflns         11929
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.0030
_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         0.0899
_reflns_number_gt                8369
_reflns_number_total             11929
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            b612633b.txt
_cod_data_source_block           4a
_cod_original_cell_volume        2820(27)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C35 H31 Ir N2 O2 '
_cod_database_code               7202502
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 0.22831(1) 0.26980(1) 0.010467(9) 0.01327(5) Uani 1.00 d . . .
Ir(2) Ir -0.27396(1) 0.27365(1) -0.489670(9) 0.01233(5) Uani 1.00 d . . .
O(1) O 0.0719(2) 0.2525(2) 0.0538(2) 0.0183(8) Uani 1.00 d . . .
O(2) O 0.2342(3) 0.4318(2) 0.0351(2) 0.0211(9) Uani 1.00 d . . .
O(3) O -0.2504(3) 0.4129(2) -0.4188(2) 0.0204(9) Uani 1.00 d . . .
O(4) O -0.4524(2) 0.2807(2) -0.4975(2) 0.0178(8) Uani 1.00 d . . .
N(1) N 0.1398(3) 0.2770(2) -0.0907(2) 0.0155(9) Uani 1.00 d . . .
N(2) N 0.3185(3) 0.2565(2) 0.1102(2) 0.0174(10) Uani 1.00 d . . .
N(3) N -0.2808(3) 0.1927(2) -0.4007(2) 0.0144(9) Uani 1.00 d . . .
N(4) N -0.2676(3) 0.3561(2) -0.5780(2) 0.0138(9) Uani 1.00 d . . .
C(1) C 0.0948(4) 0.1820(3) -0.1189(2) 0.018(1) Uani 1.00 d . . .
C(2) C 0.1186(4) 0.3553(3) -0.1328(3) 0.020(1) Uani 1.00 d . . .
C(3) C 0.0523(4) 0.3382(3) -0.2000(3) 0.020(1) Uani 1.00 d . . .
C(4) C 0.0087(4) 0.2393(3) -0.2296(3) 0.020(1) Uani 1.00 d . . .
C(5) C 0.0283(4) 0.1588(3) -0.1868(2) 0.018(1) Uani 1.00 d . . .
C(6) C 0.0005(4) 0.0427(3) -0.1985(3) 0.027(1) Uani 1.00 d . . .
C(7) C 0.0614(4) -0.0007(3) -0.1287(2) 0.020(1) Uani 1.00 d . . .
C(8) C 0.1216(3) 0.0947(3) -0.0810(2) 0.016(1) Uani 1.00 d . . .
C(9) C 0.2008(4) 0.1167(3) -0.0203(2) 0.018(1) Uani 1.00 d . . .
C(10) C 0.2482(3) 0.0310(3) 0.0186(2) 0.013(1) Uani 1.00 d . . .
C(11) C 0.3641(4) 0.0329(3) 0.0413(2) 0.019(1) Uani 1.00 d . . .
C(12) C 0.4117(4) -0.0464(3) 0.0761(2) 0.021(1) Uani 1.00 d . . .
C(13) C 0.3408(4) -0.1304(3) 0.0905(2) 0.021(1) Uani 1.00 d . . .
C(14) C 0.2249(4) -0.1333(3) 0.0692(3) 0.021(1) Uani 1.00 d . . .
C(15) C 0.1793(4) -0.0535(3) 0.0336(2) 0.020(1) Uani 1.00 d . . .
C(16) C 0.4298(4) 0.2794(3) 0.1092(2) 0.017(1) Uani 1.00 d . . .
C(17) C 0.2864(4) 0.2244(3) 0.1737(2) 0.018(1) Uani 1.00 d . . .
C(18) C 0.3669(4) 0.2148(3) 0.2332(2) 0.023(1) Uani 1.00 d . . .
C(19) C 0.4836(4) 0.2364(3) 0.2304(2) 0.020(1) Uani 1.00 d . . .
C(20) C 0.5136(4) 0.2696(3) 0.1667(2) 0.020(1) Uani 1.00 d . . .
C(21) C 0.6268(4) 0.2921(3) 0.1384(3) 0.025(1) Uani 1.00 d . . .
C(22) C 0.5971(4) 0.3265(3) 0.0600(3) 0.022(1) Uani 1.00 d . . .
C(23) C 0.4682(4) 0.3071(3) 0.0428(2) 0.016(1) Uani 1.00 d . . .
C(24) C 0.3870(4) 0.2968(3) -0.0169(2) 0.016(1) Uani 1.00 d . . .
C(25) C 0.4179(3) 0.3158(3) -0.0901(2) 0.014(1) Uani 1.00 d . . .
C(26) C 0.4927(4) 0.4010(3) -0.0996(3) 0.019(1) Uani 1.00 d . . .
C(27) C 0.5242(4) 0.4168(3) -0.1676(3) 0.028(1) Uani 1.00 d . . .
C(28) C 0.4851(4) 0.3478(3) -0.2283(3) 0.025(1) Uani 1.00 d . . .
C(29) C 0.4115(4) 0.2624(3) -0.2201(3) 0.025(1) Uani 1.00 d . . .
C(30) C 0.3770(4) 0.2470(3) -0.1524(2) 0.018(1) Uani 1.00 d . . .
C(31) C -0.0777(4) 0.2943(3) 0.1183(3) 0.031(1) Uani 1.00 d . . .
C(32) C 0.0267(4) 0.3258(3) 0.0859(3) 0.023(1) Uani 1.00 d . . .
C(33) C 0.0668(4) 0.4312(3) 0.0939(3) 0.026(1) Uani 1.00 d . . .
C(34) C 0.1617(4) 0.4774(3) 0.0676(3) 0.020(1) Uani 1.00 d . . .
C(35) C 0.1796(4) 0.5935(3) 0.0770(3) 0.029(1) Uani 1.00 d . . .
C(36) C -0.3112(4) 0.0917(3) -0.4208(2) 0.018(1) Uani 1.00 d . . .
C(37) C -0.2652(4) 0.2215(3) -0.3272(2) 0.019(1) Uani 1.00 d . . .
C(38) C -0.2780(4) 0.1509(3) -0.2771(2) 0.021(1) Uani 1.00 d . . .
C(39) C -0.3050(4) 0.0455(3) -0.2992(3) 0.021(1) Uani 1.00 d . . .
C(40) C -0.3214(4) 0.0155(3) -0.3735(3) 0.019(1) Uani 1.00 d . . .
C(41) C -0.3453(4) -0.0873(3) -0.4202(3) 0.021(1) Uani 1.00 d . . .
C(42) C -0.3563(4) -0.0598(3) -0.5015(3) 0.021(1) Uani 1.00 d . . .
C(43) C -0.3282(4) 0.0562(3) -0.4973(2) 0.015(1) Uani 1.00 d . . .
C(44) C -0.3057(4) 0.1300(3) -0.5435(2) 0.016(1) Uani 1.00 d . . .
C(45) C -0.3080(4) 0.1025(3) -0.6240(2) 0.014(1) Uani 1.00 d . . .
C(46) C -0.3956(4) 0.0334(3) -0.6629(2) 0.018(1) Uani 1.00 d . . .
C(47) C -0.3996(4) 0.0072(3) -0.7380(2) 0.021(1) Uani 1.00 d . . .
C(48) C -0.3153(4) 0.0488(3) -0.7749(2) 0.025(1) Uani 1.00 d . . .
C(49) C -0.2281(4) 0.1172(3) -0.7365(3) 0.022(1) Uani 1.00 d . . .
C(50) C -0.2253(4) 0.1444(3) -0.6625(2) 0.016(1) Uani 1.00 d . . .
C(51) C -0.1609(4) 0.3854(3) -0.5870(2) 0.015(1) Uani 1.00 d . . .
C(52) C -0.3505(4) 0.3861(3) -0.6272(2) 0.014(1) Uani 1.00 d . . .
C(53) C -0.3254(4) 0.4429(3) -0.6832(2) 0.020(1) Uani 1.00 d . . .
C(54) C -0.2130(4) 0.4699(3) -0.6928(3) 0.022(1) Uani 1.00 d . . .
C(55) C -0.1281(4) 0.4389(3) -0.6434(2) 0.019(1) Uani 1.00 d . . .
C(56) C 0.0002(4) 0.4462(3) -0.6372(3) 0.024(1) Uani 1.00 d . . .
C(57) C 0.0393(4) 0.3892(3) -0.5678(3) 0.022(1) Uani 1.00 d . . .
C(58) C -0.0700(4) 0.3489(3) -0.5402(2) 0.016(1) Uani 1.00 d . . .
C(59) C -0.1029(4) 0.2834(3) -0.4917(2) 0.017(1) Uani 1.00 d . . .
C(60) C -0.0183(4) 0.2300(3) -0.4466(2) 0.015(1) Uani 1.00 d . . .
C(61) C 0.0817(4) 0.2846(3) -0.4104(2) 0.019(1) Uani 1.00 d . . .
C(62) C 0.1624(4) 0.2359(3) -0.3688(2) 0.022(1) Uani 1.00 d . . .
C(63) C 0.1449(4) 0.1297(3) -0.3630(3) 0.023(1) Uani 1.00 d . . .
C(64) C 0.0474(4) 0.0747(3) -0.3994(3) 0.022(1) Uani 1.00 d . . .
C(65) C -0.0343(4) 0.1243(3) -0.4399(2) 0.019(1) Uani 1.00 d . . .
C(66) C -0.2937(4) 0.5432(3) -0.3327(3) 0.027(1) Uani 1.00 d . . .
C(67) C -0.3303(4) 0.4555(3) -0.3930(2) 0.021(1) Uani 1.00 d . . .
C(68) C -0.4463(4) 0.4316(3) -0.4123(3) 0.019(1) Uani 1.00 d . . .
C(69) C -0.5006(4) 0.3511(3) -0.4645(2) 0.017(1) Uani 1.00 d . . .
C(70) C -0.6268(4) 0.3441(3) -0.4813(3) 0.025(1) Uani 1.00 d . . .
H(1) H 0.1511 0.4238 -0.1146 0.0242 Uiso 1.00 calc . . .
H(2) H 0.0358 0.3950 -0.2273 0.0254 Uiso 1.00 calc . . .
H(3) H -0.0331 0.2281 -0.2773 0.0278 Uiso 1.00 calc . . .
H(4) H -0.0789 0.0263 -0.2035 0.0319 Uiso 1.00 calc . . .
H(5) H 0.0293 0.0152 -0.2414 0.0319 Uiso 1.00 calc . . .
H(6) H 0.0059 -0.0339 -0.1033 0.0216 Uiso 1.00 calc . . .
H(7) H 0.1131 -0.0472 -0.1419 0.0216 Uiso 1.00 calc . . .
H(8) H 0.4132 0.0908 0.0322 0.0222 Uiso 1.00 calc . . .
H(9) H 0.4915 -0.0445 0.0904 0.0238 Uiso 1.00 calc . . .
H(10) H 0.3717 -0.1855 0.1145 0.0271 Uiso 1.00 calc . . .
H(11) H 0.1768 -0.1888 0.0812 0.0263 Uiso 1.00 calc . . .
H(12) H 0.0995 -0.0590 0.0171 0.0211 Uiso 1.00 calc . . .
H(13) H 0.2081 0.2086 0.1768 0.0230 Uiso 1.00 calc . . .
H(14) H 0.3415 0.1939 0.2775 0.0254 Uiso 1.00 calc . . .
H(15) H 0.5387 0.2265 0.2703 0.0255 Uiso 1.00 calc . . .
H(16) H 0.6711 0.3464 0.1696 0.0288 Uiso 1.00 calc . . .
H(17) H 0.6661 0.2324 0.1367 0.0288 Uiso 1.00 calc . . .
H(18) H 0.6194 0.3979 0.0590 0.0258 Uiso 1.00 calc . . .
H(19) H 0.6330 0.2873 0.0254 0.0258 Uiso 1.00 calc . . .
H(20) H 0.5204 0.4500 -0.0579 0.0257 Uiso 1.00 calc . . .
H(21) H 0.5763 0.4757 -0.1725 0.0308 Uiso 1.00 calc . . .
H(22) H 0.5087 0.3581 -0.2753 0.0306 Uiso 1.00 calc . . .
H(23) H 0.3841 0.2139 -0.2620 0.0286 Uiso 1.00 calc . . .
H(24) H 0.3236 0.1891 -0.1480 0.0227 Uiso 1.00 calc . . .
H(25) H -0.1306 0.2524 0.0817 0.0387 Uiso 1.00 calc . . .
H(26) H -0.0597 0.2548 0.1585 0.0387 Uiso 1.00 calc . . .
H(27) H -0.1130 0.3532 0.1344 0.0387 Uiso 1.00 calc . . .
H(28) H 0.0226 0.4763 0.1199 0.0317 Uiso 1.00 calc . . .
H(29) H 0.1297 0.6215 0.0409 0.0348 Uiso 1.00 calc . . .
H(30) H 0.1632 0.6182 0.1248 0.0348 Uiso 1.00 calc . . .
H(31) H 0.2557 0.6156 0.0725 0.0348 Uiso 1.00 calc . . .
H(32) H -0.2454 0.2932 -0.3109 0.0228 Uiso 1.00 calc . . .
H(33) H -0.2673 0.1734 -0.2260 0.0262 Uiso 1.00 calc . . .
H(34) H -0.3120 -0.0034 -0.2644 0.0265 Uiso 1.00 calc . . .
H(35) H -0.2852 -0.1295 -0.4103 0.0248 Uiso 1.00 calc . . .
H(36) H -0.4145 -0.1218 -0.4104 0.0248 Uiso 1.00 calc . . .
H(37) H -0.3040 -0.0958 -0.5276 0.0243 Uiso 1.00 calc . . .
H(38) H -0.4312 -0.0793 -0.5256 0.0243 Uiso 1.00 calc . . .
H(39) H -0.4530 0.0027 -0.6376 0.0219 Uiso 1.00 calc . . .
H(40) H -0.4598 -0.0390 -0.7636 0.0258 Uiso 1.00 calc . . .
H(41) H -0.3154 0.0301 -0.8260 0.0260 Uiso 1.00 calc . . .
H(42) H -0.1713 0.1461 -0.7622 0.0254 Uiso 1.00 calc . . .
H(43) H -0.1656 0.1918 -0.6370 0.0191 Uiso 1.00 calc . . .
H(44) H -0.4270 0.3655 -0.6231 0.0180 Uiso 1.00 calc . . .
H(45) H -0.3858 0.4636 -0.7160 0.0234 Uiso 1.00 calc . . .
H(46) H -0.1952 0.5076 -0.7327 0.0252 Uiso 1.00 calc . . .
H(47) H 0.0238 0.4138 -0.6801 0.0277 Uiso 1.00 calc . . .
H(48) H 0.0312 0.5166 -0.6302 0.0277 Uiso 1.00 calc . . .
H(49) H 0.0821 0.3331 -0.5818 0.0277 Uiso 1.00 calc . . .
H(50) H 0.0855 0.4351 -0.5316 0.0277 Uiso 1.00 calc . . .
H(51) H 0.0950 0.3566 -0.4149 0.0204 Uiso 1.00 calc . . .
H(52) H 0.2297 0.2734 -0.3438 0.0258 Uiso 1.00 calc . . .
H(53) H 0.2003 0.0965 -0.3338 0.0292 Uiso 1.00 calc . . .
H(54) H 0.0378 0.0021 -0.3971 0.0276 Uiso 1.00 calc . . .
H(55) H -0.1028 0.0862 -0.4629 0.0214 Uiso 1.00 calc . . .
H(56) H -0.3578 0.5766 -0.3211 0.0322 Uiso 1.00 calc . . .
H(57) H -0.2583 0.5163 -0.2900 0.0322 Uiso 1.00 calc . . .
H(58) H -0.2407 0.5915 -0.3493 0.0322 Uiso 1.00 calc . . .
H(59) H -0.4959 0.4732 -0.3876 0.0211 Uiso 1.00 calc . . .
H(60) H -0.6605 0.2897 -0.4569 0.0312 Uiso 1.00 calc . . .
H(61) H -0.6547 0.4075 -0.4640 0.0312 Uiso 1.00 calc . . .
H(62) H -0.6500 0.3311 -0.5325 0.0312 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) 89.6(1) . . . yes
O(1) Ir(1) N(1) 88.9(1) . . . yes
O(1) Ir(1) N(2) 91.8(2) . . . yes
O(1) Ir(1) C(9) 85.6(2) . . . yes
O(1) Ir(1) C(24) 171.9(1) . . . yes
O(2) Ir(1) N(1) 91.8(1) . . . yes
O(2) Ir(1) N(2) 90.5(1) . . . yes
O(2) Ir(1) C(9) 172.0(1) . . . yes
O(2) Ir(1) C(24) 86.0(1) . . . yes
N(1) Ir(1) N(2) 177.6(1) . . . yes
N(1) Ir(1) C(9) 81.8(2) . . . yes
N(1) Ir(1) C(24) 98.0(2) . . . yes
N(2) Ir(1) C(9) 96.0(2) . . . yes
N(2) Ir(1) C(24) 81.5(2) . . . yes
C(9) Ir(1) C(24) 99.6(2) . . . yes
O(3) Ir(2) O(4) 89.4(1) . . . yes
O(3) Ir(2) N(3) 89.3(1) . . . yes
O(3) Ir(2) N(4) 90.1(1) . . . yes
O(3) Ir(2) C(44) 170.8(2) . . . yes
O(3) Ir(2) C(59) 88.4(1) . . . yes
O(4) Ir(2) N(3) 89.1(1) . . . yes
O(4) Ir(2) N(4) 90.6(1) . . . yes
O(4) Ir(2) C(44) 87.6(1) . . . yes
O(4) Ir(2) C(59) 171.8(1) . . . yes
N(3) Ir(2) N(4) 179.3(1) . . . yes
N(3) Ir(2) C(44) 81.9(2) . . . yes
N(3) Ir(2) C(59) 98.7(2) . . . yes
N(4) Ir(2) C(44) 98.7(2) . . . yes
N(4) Ir(2) C(59) 81.5(2) . . . yes
C(44) Ir(2) C(59) 95.7(2) . . . yes
Ir(1) O(1) C(32) 124.5(3) . . . yes
Ir(1) O(2) C(34) 124.6(3) . . . yes
Ir(2) O(3) C(67) 123.9(3) . . . yes
Ir(2) O(4) C(69) 124.6(3) . . . yes
Ir(1) N(1) C(1) 109.9(3) . . . yes
Ir(1) N(1) C(2) 133.5(3) . . . yes
C(1) N(1) C(2) 116.6(4) . . . yes
Ir(1) N(2) C(16) 111.2(3) . . . yes
Ir(1) N(2) C(17) 131.9(3) . . . yes
C(16) N(2) C(17) 116.9(4) . . . yes
Ir(2) N(3) C(36) 111.4(3) . . . yes
Ir(2) N(3) C(37) 132.7(3) . . . yes
C(36) N(3) C(37) 115.9(4) . . . yes
Ir(2) N(4) C(51) 111.5(3) . . . yes
Ir(2) N(4) C(52) 132.0(3) . . . yes
C(51) N(4) C(52) 116.5(4) . . . yes
N(1) C(1) C(5) 125.2(4) . . . yes
N(1) C(1) C(8) 119.8(4) . . . yes
C(5) C(1) C(8) 114.8(4) . . . yes
N(1) C(2) C(3) 121.3(4) . . . yes
N(1) C(2) H(1) 118.4 . . . no
C(3) C(2) H(1) 120.3 . . . no
C(2) C(3) C(4) 121.7(4) . . . yes
C(2) C(3) H(2) 119.6 . . . no
C(4) C(3) H(2) 118.7 . . . no
C(3) C(4) C(5) 117.6(4) . . . yes
C(3) C(4) H(3) 120.8 . . . no
C(5) C(4) H(3) 121.6 . . . no
C(1) C(5) C(4) 117.5(4) . . . yes
C(1) C(5) C(6) 107.9(4) . . . yes
C(4) C(5) C(6) 134.4(4) . . . yes
C(5) C(6) C(7) 105.6(3) . . . yes
C(5) C(6) H(4) 110.1 . . . no
C(5) C(6) H(5) 110.4 . . . no
C(7) C(6) H(4) 111.1 . . . no
C(7) C(6) H(5) 109.9 . . . no
H(4) C(6) H(5) 109.6 . . . no
C(6) C(7) C(8) 105.0(3) . . . yes
C(6) C(7) H(6) 109.4 . . . no
C(6) C(7) H(7) 110.7 . . . no
C(8) C(7) H(6) 109.9 . . . no
C(8) C(7) H(7) 111.6 . . . no
H(6) C(7) H(7) 110.2 . . . no
C(1) C(8) C(7) 106.7(4) . . . yes
C(1) C(8) C(9) 114.3(4) . . . yes
C(7) C(8) C(9) 138.4(4) . . . yes
Ir(1) C(9) C(8) 112.3(3) . . . yes
Ir(1) C(9) C(10) 127.7(3) . . . yes
C(8) C(9) C(10) 119.8(4) . . . yes
C(9) C(10) C(11) 120.8(4) . . . yes
C(9) C(10) C(15) 121.8(4) . . . yes
C(11) C(10) C(15) 117.4(4) . . . yes
C(10) C(11) C(12) 122.5(4) . . . yes
C(10) C(11) H(8) 118.9 . . . no
C(12) C(11) H(8) 118.6 . . . no
C(11) C(12) C(13) 119.1(4) . . . yes
C(11) C(12) H(9) 121.3 . . . no
C(13) C(12) H(9) 119.6 . . . no
C(12) C(13) C(14) 119.4(4) . . . yes
C(12) C(13) H(10) 120.4 . . . no
C(14) C(13) H(10) 120.2 . . . no
C(13) C(14) C(15) 120.5(4) . . . yes
C(13) C(14) H(11) 119.2 . . . no
C(15) C(14) H(11) 120.3 . . . no
C(10) C(15) C(14) 121.1(4) . . . yes
C(10) C(15) H(12) 119.9 . . . no
C(14) C(15) H(12) 118.9 . . . no
N(2) C(16) C(20) 124.8(4) . . . yes
N(2) C(16) C(23) 119.0(4) . . . yes
C(20) C(16) C(23) 116.0(4) . . . yes
N(2) C(17) C(18) 120.5(4) . . . yes
N(2) C(17) H(13) 119.3 . . . no
C(18) C(17) H(13) 120.2 . . . no
C(17) C(18) C(19) 121.8(4) . . . yes
C(17) C(18) H(14) 118.5 . . . no
C(19) C(18) H(14) 119.7 . . . no
C(18) C(19) C(20) 116.7(4) . . . yes
C(18) C(19) H(15) 121.6 . . . no
C(20) C(19) H(15) 121.7 . . . no
C(16) C(20) C(19) 119.4(5) . . . yes
C(16) C(20) C(21) 106.7(4) . . . yes
C(19) C(20) C(21) 133.7(4) . . . yes
C(20) C(21) C(22) 105.7(4) . . . yes
C(20) C(21) H(16) 109.6 . . . no
C(20) C(21) H(17) 110.2 . . . no
C(22) C(21) H(16) 110.2 . . . no
C(22) C(21) H(17) 110.9 . . . no
H(16) C(21) H(17) 110.1 . . . no
C(21) C(22) C(23) 105.3(4) . . . yes
C(21) C(22) H(18) 110.9 . . . no
C(21) C(22) H(19) 110.6 . . . no
C(23) C(22) H(18) 109.7 . . . no
C(23) C(22) H(19) 110.8 . . . no
H(18) C(22) H(19) 109.5 . . . no
C(16) C(23) C(22) 105.7(4) . . . yes
C(16) C(23) C(24) 115.1(4) . . . yes
C(22) C(23) C(24) 138.5(4) . . . yes
Ir(1) C(24) C(23) 112.3(3) . . . yes
Ir(1) C(24) C(25) 127.1(3) . . . yes
C(23) C(24) C(25) 120.3(4) . . . yes
C(24) C(25) C(26) 121.2(4) . . . yes
C(24) C(25) C(30) 121.1(4) . . . yes
C(26) C(25) C(30) 117.6(4) . . . yes
C(25) C(26) C(27) 121.1(4) . . . yes
C(25) C(26) H(20) 119.1 . . . no
C(27) C(26) H(20) 119.8 . . . no
C(26) C(27) C(28) 120.9(4) . . . yes
C(26) C(27) H(21) 119.5 . . . no
C(28) C(27) H(21) 119.6 . . . no
C(27) C(28) C(29) 119.0(4) . . . yes
C(27) C(28) H(22) 120.7 . . . no
C(29) C(28) H(22) 120.3 . . . no
C(28) C(29) C(30) 120.7(4) . . . yes
C(28) C(29) H(23) 119.5 . . . no
C(30) C(29) H(23) 119.8 . . . no
C(25) C(30) C(29) 120.7(4) . . . yes
C(25) C(30) H(24) 119.5 . . . no
C(29) C(30) H(24) 119.8 . . . no
C(32) C(31) H(25) 109.4 . . . no
C(32) C(31) H(26) 110.4 . . . no
C(32) C(31) H(27) 110.5 . . . no
H(25) C(31) H(26) 108.3 . . . no
H(25) C(31) H(27) 108.5 . . . no
H(26) C(31) H(27) 109.7 . . . no
O(1) C(32) C(31) 115.3(4) . . . yes
O(1) C(32) C(33) 126.4(5) . . . yes
C(31) C(32) C(33) 118.3(4) . . . yes
C(32) C(33) C(34) 127.8(4) . . . yes
C(32) C(33) H(28) 115.6 . . . no
C(34) C(33) H(28) 116.6 . . . no
O(2) C(34) C(33) 126.8(4) . . . yes
O(2) C(34) C(35) 115.9(4) . . . yes
C(33) C(34) C(35) 117.3(4) . . . yes
C(34) C(35) H(29) 109.9 . . . no
C(34) C(35) H(30) 109.4 . . . no
C(34) C(35) H(31) 110.1 . . . no
H(29) C(35) H(30) 108.6 . . . no
H(29) C(35) H(31) 109.7 . . . no
H(30) C(35) H(31) 109.0 . . . no
N(3) C(36) C(40) 125.8(4) . . . yes
N(3) C(36) C(43) 118.8(4) . . . yes
C(40) C(36) C(43) 115.3(4) . . . yes
N(3) C(37) C(38) 121.5(4) . . . yes
N(3) C(37) H(32) 118.2 . . . no
C(38) C(37) H(32) 120.3 . . . no
C(37) C(38) C(39) 121.5(4) . . . yes
C(37) C(38) H(33) 119.6 . . . no
C(39) C(38) H(33) 118.9 . . . no
C(38) C(39) C(40) 117.5(4) . . . yes
C(38) C(39) H(34) 121.4 . . . no
C(40) C(39) H(34) 121.2 . . . no
C(36) C(40) C(39) 117.7(4) . . . yes
C(36) C(40) C(41) 107.3(4) . . . yes
C(39) C(40) C(41) 134.9(4) . . . yes
C(40) C(41) C(42) 105.3(3) . . . yes
C(40) C(41) H(35) 110.6 . . . no
C(40) C(41) H(36) 109.8 . . . no
C(42) C(41) H(35) 111.1 . . . no
C(42) C(41) H(36) 110.4 . . . no
H(35) C(41) H(36) 109.5 . . . no
C(41) C(42) C(43) 105.7(3) . . . yes
C(41) C(42) H(37) 109.8 . . . no
C(41) C(42) H(38) 110.7 . . . no
C(43) C(42) H(37) 111.1 . . . no
C(43) C(42) H(38) 111.0 . . . no
H(37) C(42) H(38) 108.5 . . . no
C(36) C(43) C(42) 106.0(4) . . . yes
C(36) C(43) C(44) 115.0(4) . . . yes
C(42) C(43) C(44) 138.6(4) . . . yes
Ir(2) C(44) C(43) 112.3(3) . . . yes
Ir(2) C(44) C(45) 126.5(3) . . . yes
C(43) C(44) C(45) 121.2(4) . . . yes
C(44) C(45) C(46) 120.2(4) . . . yes
C(44) C(45) C(50) 121.5(4) . . . yes
C(46) C(45) C(50) 118.3(4) . . . yes
C(45) C(46) C(47) 121.1(4) . . . yes
C(45) C(46) H(39) 120.0 . . . no
C(47) C(46) H(39) 118.9 . . . no
C(46) C(47) C(48) 119.5(4) . . . yes
C(46) C(47) H(40) 120.1 . . . no
C(48) C(47) H(40) 120.4 . . . no
C(47) C(48) C(49) 119.6(4) . . . yes
C(47) C(48) H(41) 120.7 . . . no
C(49) C(48) H(41) 119.7 . . . no
C(48) C(49) C(50) 120.8(5) . . . yes
C(48) C(49) H(42) 119.2 . . . no
C(50) C(49) H(42) 120.0 . . . no
C(45) C(50) C(49) 120.7(4) . . . yes
C(45) C(50) H(43) 119.5 . . . no
C(49) C(50) H(43) 119.9 . . . no
N(4) C(51) C(55) 125.6(4) . . . yes
N(4) C(51) C(58) 118.8(4) . . . yes
C(55) C(51) C(58) 115.2(4) . . . yes
N(4) C(52) C(53) 121.7(4) . . . yes
N(4) C(52) H(44) 118.8 . . . no
C(53) C(52) H(44) 119.5 . . . no
C(52) C(53) C(54) 120.7(4) . . . yes
C(52) C(53) H(45) 119.3 . . . no
C(54) C(53) H(45) 120.0 . . . no
C(53) C(54) C(55) 118.0(4) . . . yes
C(53) C(54) H(46) 120.9 . . . no
C(55) C(54) H(46) 121.1 . . . no
C(51) C(55) C(54) 117.5(4) . . . yes
C(51) C(55) C(56) 108.2(4) . . . yes
C(54) C(55) C(56) 134.3(5) . . . yes
C(55) C(56) C(57) 105.1(4) . . . yes
C(55) C(56) H(47) 110.6 . . . no
C(55) C(56) H(48) 110.8 . . . no
C(57) C(56) H(47) 111.0 . . . no
C(57) C(56) H(48) 110.1 . . . no
H(47) C(56) H(48) 109.2 . . . no
C(56) C(57) C(58) 105.5(4) . . . yes
C(56) C(57) H(49) 109.5 . . . no
C(56) C(57) H(50) 110.7 . . . no
C(58) C(57) H(49) 110.7 . . . no
C(58) C(57) H(50) 111.6 . . . no
H(49) C(57) H(50) 108.8 . . . no
C(51) C(58) C(57) 105.8(4) . . . yes
C(51) C(58) C(59) 115.2(4) . . . yes
C(57) C(58) C(59) 138.5(4) . . . yes
Ir(2) C(59) C(58) 112.0(3) . . . yes
Ir(2) C(59) C(60) 127.1(3) . . . yes
C(58) C(59) C(60) 120.9(4) . . . yes
C(59) C(60) C(61) 120.4(3) . . . yes
C(59) C(60) C(65) 121.5(4) . . . yes
C(61) C(60) C(65) 118.1(4) . . . yes
C(60) C(61) C(62) 121.2(4) . . . yes
C(60) C(61) H(51) 119.5 . . . no
C(62) C(61) H(51) 119.3 . . . no
C(61) C(62) C(63) 119.8(4) . . . yes
C(61) C(62) H(52) 121.0 . . . no
C(63) C(62) H(52) 119.3 . . . no
C(62) C(63) C(64) 119.5(4) . . . yes
C(62) C(63) H(53) 119.5 . . . no
C(64) C(63) H(53) 120.9 . . . no
C(63) C(64) C(65) 120.5(4) . . . yes
C(63) C(64) H(54) 119.1 . . . no
C(65) C(64) H(54) 120.4 . . . no
C(60) C(65) C(64) 120.8(4) . . . yes
C(60) C(65) H(55) 119.4 . . . no
C(64) C(65) H(55) 119.8 . . . no
C(67) C(66) H(56) 109.9 . . . no
C(67) C(66) H(57) 109.5 . . . no
C(67) C(66) H(58) 109.2 . . . no
H(56) C(66) H(57) 109.5 . . . no
H(56) C(66) H(58) 109.6 . . . no
H(57) C(66) H(58) 109.1 . . . no
O(3) C(67) C(66) 115.5(4) . . . yes
O(3) C(67) C(68) 128.0(4) . . . yes
C(66) C(67) C(68) 116.6(4) . . . yes
C(67) C(68) C(69) 126.9(4) . . . yes
C(67) C(68) H(59) 117.1 . . . no
C(69) C(68) H(59) 115.9 . . . no
O(4) C(69) C(68) 126.3(4) . . . yes
O(4) C(69) C(70) 115.5(4) . . . yes
C(68) C(69) C(70) 118.1(4) . . . yes
C(69) C(70) H(60) 110.3 . . . no
C(69) C(70) H(61) 110.1 . . . no
C(69) C(70) H(62) 110.8 . . . no
H(60) C(70) H(61) 107.8 . . . no
H(60) C(70) H(62) 108.9 . . . no
H(61) C(70) H(62) 108.8 . . . 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) 2.119(4) . . yes
Ir(1) O(2) 2.118(3) . . yes
Ir(1) N(1) 2.038(4) . . yes
Ir(1) N(2) 2.038(4) . . yes
Ir(1) C(9) 2.021(4) . . yes
Ir(1) C(24) 2.029(5) . . yes
Ir(2) O(3) 2.124(3) . . yes
Ir(2) O(4) 2.122(4) . . yes
Ir(2) N(3) 2.029(4) . . yes
Ir(2) N(4) 2.031(4) . . yes
Ir(2) C(44) 2.030(4) . . yes
Ir(2) C(59) 2.037(6) . . yes
O(1) C(32) 1.273(5) . . yes
O(2) C(34) 1.268(5) . . yes
O(3) C(67) 1.263(6) . . yes
O(4) C(69) 1.274(5) . . yes
N(1) C(1) 1.346(5) . . yes
N(1) C(2) 1.355(5) . . yes
N(2) C(16) 1.339(6) . . yes
N(2) C(17) 1.364(6) . . yes
N(3) C(36) 1.347(5) . . yes
N(3) C(37) 1.361(5) . . yes
N(4) C(51) 1.332(6) . . yes
N(4) C(52) 1.359(5) . . yes
C(1) C(5) 1.391(6) . . yes
C(1) C(8) 1.424(6) . . yes
C(2) C(3) 1.373(6) . . yes
C(2) H(1) 0.961 . . no
C(3) C(4) 1.392(6) . . yes
C(3) H(2) 0.951 . . no
C(4) C(5) 1.383(6) . . yes
C(4) H(3) 0.948 . . no
C(5) C(6) 1.516(6) . . yes
C(6) C(7) 1.568(6) . . yes
C(6) H(4) 0.944 . . no
C(6) H(5) 0.954 . . no
C(7) C(8) 1.534(5) . . yes
C(7) H(6) 0.953 . . no
C(7) H(7) 0.938 . . no
C(8) C(9) 1.364(6) . . yes
C(9) C(10) 1.490(6) . . yes
C(10) C(11) 1.390(6) . . yes
C(10) C(15) 1.389(6) . . yes
C(11) C(12) 1.385(6) . . yes
C(11) H(8) 0.957 . . no
C(12) C(13) 1.394(6) . . yes
C(12) H(9) 0.953 . . no
C(13) C(14) 1.384(7) . . yes
C(13) H(10) 0.950 . . no
C(14) C(15) 1.390(6) . . yes
C(14) H(11) 0.945 . . no
C(15) H(12) 0.956 . . no
C(16) C(20) 1.384(6) . . yes
C(16) C(23) 1.422(6) . . yes
C(17) C(18) 1.385(6) . . yes
C(17) H(13) 0.948 . . no
C(18) C(19) 1.404(7) . . yes
C(18) H(14) 0.958 . . no
C(19) C(20) 1.363(6) . . yes
C(19) H(15) 0.947 . . no
C(20) C(21) 1.521(7) . . yes
C(21) C(22) 1.557(6) . . yes
C(21) H(16) 0.952 . . no
C(21) H(17) 0.940 . . no
C(22) C(23) 1.524(7) . . yes
C(22) H(18) 0.951 . . no
C(22) H(19) 0.948 . . no
C(23) C(24) 1.362(6) . . yes
C(24) C(25) 1.476(6) . . yes
C(25) C(26) 1.405(6) . . yes
C(25) C(30) 1.406(5) . . yes
C(26) C(27) 1.378(7) . . yes
C(26) H(20) 0.963 . . no
C(27) C(28) 1.383(6) . . yes
C(27) H(21) 0.967 . . no
C(28) C(29) 1.392(7) . . yes
C(28) H(22) 0.960 . . no
C(29) C(30) 1.385(7) . . yes
C(29) H(23) 0.961 . . no
C(30) H(24) 0.964 . . no
C(31) C(32) 1.489(7) . . yes
C(31) H(25) 0.964 . . no
C(31) H(26) 0.950 . . no
C(31) H(27) 0.948 . . no
C(32) C(33) 1.410(6) . . yes
C(33) C(34) 1.398(7) . . yes
C(33) H(28) 0.958 . . no
C(34) C(35) 1.506(5) . . yes
C(35) H(29) 0.951 . . no
C(35) H(30) 0.959 . . no
C(35) H(31) 0.946 . . no
C(36) C(40) 1.385(6) . . yes
C(36) C(43) 1.429(6) . . yes
C(37) C(38) 1.371(6) . . yes
C(37) H(32) 0.960 . . no
C(38) C(39) 1.403(6) . . yes
C(38) H(33) 0.951 . . no
C(39) C(40) 1.376(6) . . yes
C(39) H(34) 0.948 . . no
C(40) C(41) 1.520(6) . . yes
C(41) C(42) 1.561(6) . . yes
C(41) H(35) 0.946 . . no
C(41) H(36) 0.953 . . no
C(42) C(43) 1.518(5) . . yes
C(42) H(37) 0.961 . . no
C(42) H(38) 0.951 . . no
C(43) C(44) 1.371(6) . . yes
C(44) C(45) 1.493(6) . . yes
C(45) C(46) 1.403(6) . . yes
C(45) C(50) 1.387(6) . . yes
C(46) C(47) 1.391(6) . . yes
C(46) H(39) 0.956 . . no
C(47) C(48) 1.382(7) . . yes
C(47) H(40) 0.947 . . no
C(48) C(49) 1.393(6) . . yes
C(48) H(41) 0.952 . . no
C(49) C(50) 1.377(6) . . yes
C(49) H(42) 0.945 . . no
C(50) H(43) 0.952 . . no
C(51) C(55) 1.379(6) . . yes
C(51) C(58) 1.435(6) . . yes
C(52) C(53) 1.369(6) . . yes
C(52) H(44) 0.944 . . no
C(53) C(54) 1.394(7) . . yes
C(53) H(45) 0.952 . . no
C(54) C(55) 1.383(6) . . yes
C(54) H(46) 0.955 . . no
C(55) C(56) 1.513(7) . . yes
C(56) C(57) 1.572(6) . . yes
C(56) H(47) 0.949 . . no
C(56) H(48) 0.955 . . no
C(57) C(58) 1.526(6) . . yes
C(57) H(49) 0.962 . . no
C(57) H(50) 0.946 . . no
C(58) C(59) 1.359(6) . . yes
C(59) C(60) 1.482(6) . . yes
C(60) C(61) 1.400(6) . . yes
C(60) C(65) 1.396(5) . . yes
C(61) C(62) 1.383(6) . . yes
C(61) H(51) 0.953 . . no
C(62) C(63) 1.400(6) . . yes
C(62) H(52) 0.950 . . no
C(63) C(64) 1.380(6) . . yes
C(63) H(53) 0.953 . . no
C(64) C(65) 1.389(6) . . yes
C(64) H(54) 0.950 . . no
C(65) H(55) 0.951 . . no
C(66) C(67) 1.522(6) . . yes
C(66) H(56) 0.946 . . no
C(66) H(57) 0.953 . . no
C(66) H(58) 0.952 . . no
C(67) C(68) 1.387(7) . . yes
C(68) C(69) 1.419(6) . . yes
C(68) H(59) 0.963 . . no
C(69) C(70) 1.490(7) . . yes
C(70) H(60) 0.959 . . no
C(70) H(61) 0.961 . . no
C(70) H(62) 0.947 . . 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(3) C(56) 3.372(7) . 2_564 ?
O(3) C(57) 3.505(6) . 2_564 ?
O(4) C(41) 3.457(6) . 2_454 ?
O(4) C(42) 3.527(5) . 2_454 ?
C(4) C(62) 3.331(7) . . ?
C(4) C(63) 3.390(7) . . ?
C(4) C(38) 3.496(8) . . ?
C(4) C(37) 3.505(7) . . ?
C(14) C(35) 3.581(6) . 1_545 ?
C(19) C(52) 3.441(6) . 1_656 ?
C(19) C(47) 3.462(6) . 1_656 ?
C(19) C(53) 3.517(6) . 1_656 ?
C(19) C(48) 3.564(7) . 1_656 ?
C(21) C(31) 3.583(9) . 1_655 ?
C(29) C(47) 3.527(6) . 2_554 ?
C(39) C(46) 3.598(8) . 2_454 ?
C(40) C(46) 3.537(8) . 2_454 ?
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(32) C(31) -174.4(3) . . . . yes
Ir(1) O(1) C(32) C(33) 4.8(7) . . . . yes
Ir(1) O(2) C(34) C(33) 0.9(7) . . . . yes
Ir(1) O(2) C(34) C(35) -177.7(3) . . . . yes
Ir(1) N(1) C(1) C(5) 179.3(4) . . . . yes
Ir(1) N(1) C(1) C(8) -5.7(5) . . . . yes
Ir(1) N(1) C(2) C(3) -178.5(3) . . . . yes
Ir(1) N(2) C(16) C(20) -174.6(3) . . . . yes
Ir(1) N(2) C(16) C(23) -0.6(4) . . . . yes
Ir(1) N(2) C(17) C(18) 174.9(3) . . . . yes
Ir(1) C(9) C(8) C(1) 13.5(5) . . . . yes
Ir(1) C(9) C(8) C(7) -177.4(5) . . . . yes
Ir(1) C(9) C(10) C(11) -50.5(6) . . . . yes
Ir(1) C(9) C(10) C(15) 129.4(4) . . . . yes
Ir(1) C(24) C(23) C(16) 10.6(4) . . . . yes
Ir(1) C(24) C(23) C(22) 179.5(4) . . . . yes
Ir(1) C(24) C(25) C(26) 129.2(4) . . . . yes
Ir(1) C(24) C(25) C(30) -53.3(5) . . . . yes
Ir(2) O(3) C(67) C(66) 169.3(3) . . . . yes
Ir(2) O(3) C(67) C(68) -10.2(7) . . . . yes
Ir(2) O(4) C(69) C(68) -5.8(6) . . . . yes
Ir(2) O(4) C(69) C(70) 176.7(3) . . . . yes
Ir(2) N(3) C(36) C(40) 178.7(4) . . . . yes
Ir(2) N(3) C(36) C(43) 2.8(5) . . . . yes
Ir(2) N(3) C(37) C(38) 178.0(3) . . . . yes
Ir(2) N(4) C(51) C(55) 177.4(3) . . . . yes
Ir(2) N(4) C(51) C(58) 5.5(5) . . . . yes
Ir(2) N(4) C(52) C(53) 179.7(3) . . . . yes
Ir(2) C(44) C(43) C(36) -7.4(5) . . . . yes
Ir(2) C(44) C(43) C(42) -179.5(4) . . . . yes
Ir(2) C(44) C(45) C(46) -135.4(3) . . . . yes
Ir(2) C(44) C(45) C(50) 44.1(5) . . . . yes
Ir(2) C(59) C(58) C(51) -8.7(5) . . . . yes
Ir(2) C(59) C(58) C(57) -179.7(4) . . . . yes
Ir(2) C(59) C(60) C(61) -132.6(4) . . . . yes
Ir(2) C(59) C(60) C(65) 48.7(6) . . . . yes
O(1) Ir(1) O(2) C(34) 3.2(3) . . . . yes
O(1) Ir(1) N(1) C(1) -75.8(3) . . . . yes
O(1) Ir(1) N(1) C(2) 104.1(4) . . . . yes
O(1) Ir(1) N(2) C(16) -170.5(3) . . . . yes
O(1) Ir(1) N(2) C(17) 13.3(3) . . . . yes
O(1) Ir(1) C(9) C(8) 76.6(4) . . . . yes
O(1) Ir(1) C(9) C(10) -97.7(4) . . . . yes
O(1) Ir(1) C(24) C(23) 25(1) . . . . yes
O(1) Ir(1) C(24) C(25) -147.6(8) . . . . yes
O(1) C(32) C(33) C(34) 1.4(9) . . . . yes
O(2) Ir(1) O(1) C(32) -5.9(3) . . . . yes
O(2) Ir(1) N(1) C(1) -165.3(3) . . . . yes
O(2) Ir(1) N(1) C(2) 14.5(4) . . . . yes
O(2) Ir(1) N(2) C(16) -80.9(3) . . . . yes
O(2) Ir(1) N(2) C(17) 103.0(3) . . . . yes
O(2) Ir(1) C(9) C(8) 23(1) . . . . yes
O(2) Ir(1) C(9) C(10) -150.3(9) . . . . yes
O(2) Ir(1) C(24) C(23) 82.6(3) . . . . yes
O(2) Ir(1) C(24) C(25) -90.8(3) . . . . yes
O(2) C(34) C(33) C(32) -4.7(9) . . . . yes
O(3) Ir(2) O(4) C(69) -0.8(3) . . . . yes
O(3) Ir(2) N(3) C(36) 171.9(3) . . . . yes
O(3) Ir(2) N(3) C(37) -5.2(4) . . . . yes
O(3) Ir(2) N(4) C(51) 80.6(3) . . . . yes
O(3) Ir(2) N(4) C(52) -98.7(3) . . . . yes
O(3) Ir(2) C(44) C(43) -11(1) . . . . yes
O(3) Ir(2) C(44) C(45) 167.7(7) . . . . yes
O(3) Ir(2) C(59) C(58) -81.3(3) . . . . yes
O(3) Ir(2) C(59) C(60) 97.4(3) . . . . yes
O(3) C(67) C(68) C(69) 2.0(8) . . . . yes
O(4) Ir(2) O(3) C(67) 8.4(3) . . . . yes
O(4) Ir(2) N(3) C(36) 82.5(3) . . . . yes
O(4) Ir(2) N(3) C(37) -94.6(4) . . . . yes
O(4) Ir(2) N(4) C(51) 170.0(3) . . . . yes
O(4) Ir(2) N(4) C(52) -9.3(3) . . . . yes
O(4) Ir(2) C(44) C(43) -82.5(3) . . . . yes
O(4) Ir(2) C(44) C(45) 96.4(4) . . . . yes
O(4) Ir(2) C(59) C(58) -6(1) . . . . yes
O(4) Ir(2) C(59) C(60) 171.9(7) . . . . yes
O(4) C(69) C(68) C(67) 7.2(8) . . . . yes
N(1) Ir(1) O(1) C(32) -97.8(4) . . . . yes
N(1) Ir(1) O(2) C(34) 92.1(4) . . . . yes
N(1) Ir(1) N(2) C(16) 82(3) . . . . yes
N(1) Ir(1) N(2) C(17) -93(3) . . . . yes
N(1) Ir(1) C(9) C(8) -13.0(3) . . . . yes
N(1) Ir(1) C(9) C(10) 172.8(4) . . . . yes
N(1) Ir(1) C(24) C(23) 173.9(3) . . . . yes
N(1) Ir(1) C(24) C(25) 0.5(3) . . . . yes
N(1) C(1) C(5) C(4) 1.4(7) . . . . yes
N(1) C(1) C(5) C(6) 177.2(4) . . . . yes
N(1) C(1) C(8) C(7) -177.7(4) . . . . yes
N(1) C(1) C(8) C(9) -5.2(6) . . . . yes
N(1) C(2) C(3) C(4) -3.2(7) . . . . yes
N(2) Ir(1) O(1) C(32) 84.5(4) . . . . yes
N(2) Ir(1) O(2) C(34) -88.6(4) . . . . yes
N(2) Ir(1) N(1) C(1) 31(3) . . . . yes
N(2) Ir(1) N(1) C(2) -148(3) . . . . yes
N(2) Ir(1) C(9) C(8) 167.9(3) . . . . yes
N(2) Ir(1) C(9) C(10) -6.3(4) . . . . yes
N(2) Ir(1) C(24) C(23) -8.5(3) . . . . yes
N(2) Ir(1) C(24) C(25) 178.1(3) . . . . yes
N(2) C(16) C(20) C(19) -1.4(6) . . . . yes
N(2) C(16) C(20) C(21) 173.6(4) . . . . yes
N(2) C(16) C(23) C(22) -179.2(3) . . . . yes
N(2) C(16) C(23) C(24) -6.8(5) . . . . yes
N(2) C(17) C(18) C(19) -0.7(6) . . . . yes
N(3) Ir(2) O(3) C(67) -80.8(3) . . . . yes
N(3) Ir(2) O(4) C(69) 88.5(3) . . . . yes
N(3) Ir(2) N(4) C(51) 103(10) . . . . yes
N(3) Ir(2) N(4) C(52) -75(10) . . . . yes
N(3) Ir(2) C(44) C(43) 6.9(3) . . . . yes
N(3) Ir(2) C(44) C(45) -174.2(4) . . . . yes
N(3) Ir(2) C(59) C(58) -170.4(3) . . . . yes
N(3) Ir(2) C(59) C(60) 8.4(4) . . . . yes
N(3) C(36) C(40) C(39) 3.5(7) . . . . yes
N(3) C(36) C(40) C(41) -174.2(4) . . . . yes
N(3) C(36) C(43) C(42) 177.7(4) . . . . yes
N(3) C(36) C(43) C(44) 3.1(6) . . . . yes
N(3) C(37) C(38) C(39) 1.7(7) . . . . yes
N(4) Ir(2) O(3) C(67) 99.0(3) . . . . yes
N(4) Ir(2) O(4) C(69) -90.9(3) . . . . yes
N(4) Ir(2) N(3) C(36) 148(10) . . . . yes
N(4) Ir(2) N(3) C(37) -28(11) . . . . yes
N(4) Ir(2) C(44) C(43) -172.8(3) . . . . yes
N(4) Ir(2) C(44) C(45) 6.1(4) . . . . yes
N(4) Ir(2) C(59) C(58) 9.0(3) . . . . yes
N(4) Ir(2) C(59) C(60) -172.3(4) . . . . yes
N(4) C(51) C(55) C(54) 3.8(6) . . . . yes
N(4) C(51) C(55) C(56) -174.0(4) . . . . yes
N(4) C(51) C(58) C(57) 176.0(4) . . . . yes
N(4) C(51) C(58) C(59) 2.2(6) . . . . yes
N(4) C(52) C(53) C(54) 1.6(6) . . . . yes
C(1) N(1) Ir(1) C(9) 9.9(3) . . . . yes
C(1) N(1) Ir(1) C(24) 108.5(3) . . . . yes
C(1) N(1) C(2) C(3) 1.4(6) . . . . yes
C(1) C(5) C(4) C(3) -3.0(7) . . . . yes
C(1) C(5) C(6) C(7) -0.9(5) . . . . yes
C(1) C(8) C(7) C(6) 1.4(5) . . . . yes
C(1) C(8) C(9) C(10) -171.8(4) . . . . yes
C(2) N(1) Ir(1) C(9) -170.2(4) . . . . yes
C(2) N(1) Ir(1) C(24) -71.6(4) . . . . yes
C(2) N(1) C(1) C(5) -0.6(7) . . . . yes
C(2) N(1) C(1) C(8) 174.4(4) . . . . yes
C(2) C(3) C(4) C(5) 4.0(7) . . . . yes
C(3) C(4) C(5) C(6) -177.4(5) . . . . yes
C(4) C(5) C(1) C(8) -173.8(4) . . . . yes
C(4) C(5) C(6) C(7) 173.8(5) . . . . yes
C(5) C(1) C(8) C(7) -2.2(5) . . . . yes
C(5) C(1) C(8) C(9) 170.3(4) . . . . yes
C(5) C(6) C(7) C(8) -0.3(5) . . . . yes
C(6) C(5) C(1) C(8) 2.0(6) . . . . yes
C(6) C(7) C(8) C(9) -168.2(6) . . . . yes
C(7) C(8) C(9) C(10) -2.6(9) . . . . yes
C(8) C(9) Ir(1) C(24) -109.7(4) . . . . yes
C(8) C(9) C(10) C(11) 135.6(5) . . . . yes
C(8) C(9) C(10) C(15) -44.5(6) . . . . yes
C(9) Ir(1) O(1) C(32) -179.6(4) . . . . yes
C(9) Ir(1) O(2) C(34) 55(1) . . . . yes
C(9) Ir(1) N(2) C(16) 103.8(3) . . . . yes
C(9) Ir(1) N(2) C(17) -72.4(4) . . . . yes
C(9) Ir(1) C(24) C(23) -103.2(3) . . . . yes
C(9) Ir(1) C(24) C(25) 83.5(3) . . . . yes
C(9) C(10) C(11) C(12) -178.4(4) . . . . yes
C(9) C(10) C(15) C(14) 179.3(4) . . . . yes
C(10) C(9) Ir(1) C(24) 76.0(4) . . . . yes
C(10) C(11) C(12) C(13) -1.6(7) . . . . yes
C(10) C(15) C(14) C(13) -0.1(7) . . . . yes
C(11) C(10) C(15) C(14) -0.7(6) . . . . yes
C(11) C(12) C(13) C(14) 0.7(7) . . . . yes
C(12) C(11) C(10) C(15) 1.6(6) . . . . yes
C(12) C(13) C(14) C(15) 0.2(7) . . . . yes
C(16) N(2) Ir(1) C(24) 4.9(3) . . . . yes
C(16) N(2) C(17) C(18) -1.1(5) . . . . yes
C(16) C(20) C(19) C(18) -0.4(6) . . . . yes
C(16) C(20) C(21) C(22) 5.4(4) . . . . yes
C(16) C(23) C(22) C(21) 7.7(4) . . . . yes
C(16) C(23) C(24) C(25) -175.5(3) . . . . yes
C(17) N(2) Ir(1) C(24) -171.2(4) . . . . yes
C(17) N(2) C(16) C(20) 2.2(6) . . . . yes
C(17) N(2) C(16) C(23) 176.1(3) . . . . yes
C(17) C(18) C(19) C(20) 1.5(6) . . . . yes
C(18) C(19) C(20) C(21) -173.9(4) . . . . yes
C(19) C(20) C(16) C(23) -175.6(4) . . . . yes
C(19) C(20) C(21) C(22) 179.4(4) . . . . yes
C(20) C(16) C(23) C(22) -4.7(5) . . . . yes
C(20) C(16) C(23) C(24) 167.7(4) . . . . yes
C(20) C(21) C(22) C(23) -8.0(4) . . . . yes
C(21) C(20) C(16) C(23) -0.5(5) . . . . yes
C(21) C(22) C(23) C(24) -161.9(5) . . . . yes
C(22) C(23) C(24) C(25) -6.6(7) . . . . yes
C(23) C(24) C(25) C(26) -43.7(6) . . . . yes
C(23) C(24) C(25) C(30) 133.8(4) . . . . yes
C(24) Ir(1) O(1) C(32) 50(1) . . . . yes
C(24) Ir(1) O(2) C(34) -170.0(4) . . . . yes
C(24) C(25) C(26) C(27) 177.9(4) . . . . yes
C(24) C(25) C(30) C(29) -176.4(4) . . . . yes
C(25) C(26) C(27) C(28) -1.5(7) . . . . yes
C(25) C(30) C(29) C(28) -1.6(7) . . . . yes
C(26) C(25) C(30) C(29) 1.2(6) . . . . yes
C(26) C(27) C(28) C(29) 1.0(7) . . . . yes
C(27) C(26) C(25) C(30) 0.4(6) . . . . yes
C(27) C(28) C(29) C(30) 0.5(7) . . . . yes
C(31) C(32) C(33) C(34) -179.4(5) . . . . yes
C(32) C(33) C(34) C(35) 173.9(5) . . . . yes
C(36) N(3) Ir(2) C(44) -5.2(3) . . . . yes
C(36) N(3) Ir(2) C(59) -99.8(3) . . . . yes
C(36) N(3) C(37) C(38) 1.0(6) . . . . yes
C(36) C(40) C(39) C(38) -0.6(6) . . . . yes
C(36) C(40) C(41) C(42) -4.0(5) . . . . yes
C(36) C(43) C(42) C(41) -3.9(5) . . . . yes
C(36) C(43) C(44) C(45) 173.7(4) . . . . yes
C(37) N(3) Ir(2) C(44) 177.6(4) . . . . yes
C(37) N(3) Ir(2) C(59) 83.1(4) . . . . yes
C(37) N(3) C(36) C(40) -3.7(6) . . . . yes
C(37) N(3) C(36) C(43) -179.5(4) . . . . yes
C(37) C(38) C(39) C(40) -1.8(7) . . . . yes
C(38) C(39) C(40) C(41) 176.4(5) . . . . yes
C(39) C(40) C(36) C(43) 179.5(4) . . . . yes
C(39) C(40) C(41) C(42) 178.8(5) . . . . yes
C(40) C(36) C(43) C(42) 1.4(5) . . . . yes
C(40) C(36) C(43) C(44) -173.2(4) . . . . yes
C(40) C(41) C(42) C(43) 4.8(5) . . . . yes
C(41) C(40) C(36) C(43) 1.7(5) . . . . yes
C(41) C(42) C(43) C(44) 168.7(5) . . . . yes
C(42) C(43) C(44) C(45) 1.5(8) . . . . yes
C(43) C(44) Ir(2) C(59) 105.0(3) . . . . yes
C(43) C(44) C(45) C(46) 43.4(6) . . . . yes
C(43) C(44) C(45) C(50) -137.1(4) . . . . yes
C(44) Ir(2) O(3) C(67) -62.8(9) . . . . yes
C(44) Ir(2) O(4) C(69) 170.4(3) . . . . yes
C(44) Ir(2) N(4) C(51) -102.3(3) . . . . yes
C(44) Ir(2) N(4) C(52) 78.4(4) . . . . yes
C(44) Ir(2) C(59) C(58) 107.0(3) . . . . yes
C(44) Ir(2) C(59) C(60) -74.3(4) . . . . yes
C(44) C(45) C(46) C(47) 179.6(4) . . . . yes
C(44) C(45) C(50) C(49) 179.2(4) . . . . yes
C(45) C(44) Ir(2) C(59) -76.1(4) . . . . yes
C(45) C(46) C(47) C(48) 0.9(6) . . . . yes
C(45) C(50) C(49) C(48) 1.4(6) . . . . yes
C(46) C(45) C(50) C(49) -1.3(6) . . . . yes
C(46) C(47) C(48) C(49) -0.7(6) . . . . yes
C(47) C(46) C(45) C(50) 0.1(6) . . . . yes
C(47) C(48) C(49) C(50) -0.4(6) . . . . yes
C(51) N(4) Ir(2) C(59) -7.8(3) . . . . yes
C(51) N(4) C(52) C(53) 0.4(6) . . . . yes
C(51) C(55) C(54) C(53) -1.6(6) . . . . yes
C(51) C(55) C(56) C(57) -0.4(5) . . . . yes
C(51) C(58) C(57) C(56) -3.2(4) . . . . yes
C(51) C(58) C(59) C(60) 172.5(3) . . . . yes
C(52) N(4) Ir(2) C(59) 172.9(4) . . . . yes
C(52) N(4) C(51) C(55) -3.2(6) . . . . yes
C(52) N(4) C(51) C(58) -175.1(3) . . . . yes
C(52) C(53) C(54) C(55) -0.9(6) . . . . yes
C(53) C(54) C(55) C(56) 175.5(4) . . . . yes
C(54) C(55) C(51) C(58) 176.0(4) . . . . yes
C(54) C(55) C(56) C(57) -177.7(4) . . . . yes
C(55) C(51) C(58) C(57) 3.3(5) . . . . yes
C(55) C(51) C(58) C(59) -170.5(4) . . . . yes
C(55) C(56) C(57) C(58) 2.2(4) . . . . yes
C(56) C(55) C(51) C(58) -1.8(5) . . . . yes
C(56) C(57) C(58) C(59) 168.3(5) . . . . yes
C(57) C(58) C(59) C(60) 1.5(8) . . . . yes
C(58) C(59) C(60) C(61) 46.0(6) . . . . yes
C(58) C(59) C(60) C(65) -132.7(5) . . . . yes
C(59) Ir(2) O(3) C(67) -179.5(4) . . . . yes
C(59) Ir(2) O(4) C(69) -75(1) . . . . yes
C(59) C(60) C(61) C(62) -179.1(4) . . . . yes
C(59) C(60) C(65) C(64) 177.9(4) . . . . yes
C(60) C(61) C(62) C(63) 0.6(7) . . . . yes
C(60) C(65) C(64) C(63) 1.8(7) . . . . yes
C(61) C(60) C(65) C(64) -0.8(7) . . . . yes
C(61) C(62) C(63) C(64) 0.4(7) . . . . yes
C(62) C(61) C(60) C(65) -0.4(7) . . . . yes
C(62) C(63) C(64) C(65) -1.6(7) . . . . yes
C(66) C(67) C(68) C(69) -177.4(4) . . . . yes
C(67) C(68) C(69) C(70) -175.3(4) . . . . yes
C(67) C(68) C(69) C(70) -175.3(4) . . . . yes
