#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/13/4071361.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_4071361
loop_
_publ_author_name
'Arita, Sachiko'
'Koike, Takashi'
'Kayaki, Yoshihito'
'Ikariya, Takao'
_publ_section_title
;
 Synthesis and Reactivities of Cp*Ir Amide and Hydride Complexes Bearing
 C−N Chelate Ligands
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2795
_journal_paper_doi               10.1021/om800124f
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C22 H32 Ir N O '
_chemical_formula_sum            'C22 H32 Ir N O'
_chemical_formula_weight         518.72
_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                90.061(8)
_cell_angle_beta                 90.049(4)
_cell_angle_gamma                104.137(10)
_cell_formula_units_Z            4
_cell_length_a                   9.092(4)
_cell_length_b                   9.101(5)
_cell_length_c                   25.409(11)
_cell_measurement_reflns_used    6570
_cell_measurement_temperature    193.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     2038.8(17)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            15937
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_exptl_absorpt_coefficient_mu    6.576
_exptl_absorpt_correction_T_max  0.268
_exptl_absorpt_correction_T_min  0.153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1024.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.12
_refine_diff_density_min         -3.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     515
_refine_ls_number_reflns         15937
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0008Fo² + 1.0000σ(Fo²)]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1031
_reflns_number_gt                12564
_reflns_number_total             8888
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            om800124f-file003.cif
_cod_data_source_block           '__C5Me5IrNH2CMe2CH2COCH3'
_cod_original_cell_volume        2038.7(17)
_cod_original_formula_sum        'C22 H32 Ir N O '
_cod_database_code               4071361
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -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
Ir(1) Ir 0.72083(2) 0.05623(2) 0.635600(10) 0.01499(4) Uani 1.00 1 d .
Ir(2) Ir 0.94375(2) 0.27916(2) 0.864390(10) 0.01507(4) Uani 1.00 1 d .
O(1) O 0.8737(4) 0.4127(4) 0.70581(14) 0.0334(10) Uani 1.00 1 d .
O(2) O 0.5871(4) 0.1270(4) 0.79389(14) 0.0336(10) Uani 1.00 1 d .
N(1) N 0.6054(4) 0.1972(4) 0.67684(14) 0.0176(9) Uani 1.00 1 d .
N(2) N 0.8022(4) 0.3940(4) 0.82301(14) 0.0190(9) Uani 1.00 1 d .
C(1) C 0.6631(5) -0.1365(5) 0.58089(19) 0.0252(13) Uani 1.00 1 d .
C(2) C 0.5501(5) -0.1584(4) 0.6207(2) 0.0237(12) Uani 1.00 1 d .
C(3) C 0.6207(6) -0.1719(5) 0.67090(19) 0.0274(13) Uani 1.00 1 d .
C(4) C 0.7751(6) -0.1596(5) 0.6618(2) 0.0264(13) Uani 1.00 1 d .
C(5) C 0.8065(5) -0.1299(5) 0.60667(19) 0.0254(13) Uani 1.00 1 d .
C(6) C 0.6378(7) -0.1316(6) 0.5228(2) 0.0380(16) Uani 1.00 1 d .
C(7) C 0.3821(6) -0.1902(6) 0.6109(2) 0.0479(19) Uani 1.00 1 d .
C(8) C 0.5380(7) -0.2015(5) 0.7222(2) 0.0435(16) Uani 1.00 1 d .
C(9) C 0.8924(7) -0.1752(6) 0.7024(2) 0.0436(18) Uani 1.00 1 d .
C(10) C 0.9529(6) -0.1266(7) 0.5790(2) 0.0478(19) Uani 1.00 1 d .
C(11) C 0.7269(4) 0.2243(4) 0.58265(17) 0.0156(10) Uani 1.00 1 d .
C(12) C 0.8145(5) 0.2512(5) 0.53685(18) 0.0224(12) Uani 1.00 1 d .
C(13) C 0.8144(5) 0.3720(5) 0.50335(18) 0.0280(13) Uani 1.00 1 d .
C(14) C 0.7242(6) 0.4707(5) 0.5146(2) 0.0355(15) Uani 1.00 1 d .
C(15) C 0.6357(6) 0.4482(5) 0.5592(2) 0.0279(13) Uani 1.00 1 d .
C(16) C 0.6347(5) 0.3270(5) 0.59283(18) 0.0195(11) Uani 1.00 1 d .
C(17) C 0.5348(5) 0.2943(4) 0.64127(18) 0.0178(11) Uani 1.00 1 d .
C(18) C 0.3772(5) 0.1994(6) 0.6246(2) 0.0322(14) Uani 1.00 1 d .
C(19) C 0.5208(6) 0.4331(5) 0.6717(2) 0.0330(15) Uani 1.00 1 d .
C(20) C 0.9275(5) 0.1894(5) 0.6714(2) 0.0285(13) Uani 1.00 1 d .
C(21) C 0.9403(5) 0.3515(5) 0.67307(19) 0.0246(12) Uani 1.00 1 d .
C(22) C 1.0372(6) 0.4534(6) 0.6320(2) 0.0410(16) Uani 1.00 1 d .
C(23) C 1.1360(5) 0.3355(6) 0.9186(2) 0.0258(13) Uani 1.00 1 d .
C(24) C 1.1587(5) 0.4503(5) 0.8794(2) 0.0259(13) Uani 1.00 1 d .
C(25) C 1.1720(5) 0.3788(6) 0.8293(2) 0.0274(13) Uani 1.00 1 d .
C(26) C 1.1585(5) 0.2227(6) 0.83738(19) 0.0250(13) Uani 1.00 1 d .
C(27) C 1.1298(5) 0.1926(5) 0.89328(19) 0.0239(12) Uani 1.00 1 d .
C(28) C 1.1319(6) 0.3612(7) 0.9769(2) 0.0400(17) Uani 1.00 1 d .
C(29) C 1.1907(6) 0.6180(6) 0.8892(2) 0.0467(18) Uani 1.00 1 d .
C(30) C 1.2034(5) 0.4615(7) 0.7779(2) 0.0402(16) Uani 1.00 1 d .
C(31) C 1.1755(6) 0.1093(7) 0.7968(2) 0.049(2) Uani 1.00 1 d .
C(32) C 1.1265(6) 0.0457(6) 0.9204(2) 0.0448(18) Uani 1.00 1 d .
C(33) C 0.7748(4) 0.2744(4) 0.91756(17) 0.0169(11) Uani 1.00 1 d .
C(34) C 0.7494(5) 0.1848(5) 0.96320(19) 0.0237(12) Uani 1.00 1 d .
C(35) C 0.6274(5) 0.1855(5) 0.99684(19) 0.0295(13) Uani 1.00 1 d .
C(36) C 0.5287(5) 0.2744(6) 0.9854(2) 0.0326(14) Uani 1.00 1 d .
C(37) C 0.5516(5) 0.3639(6) 0.9409(2) 0.0298(14) Uani 1.00 1 d .
C(38) C 0.6734(4) 0.3652(5) 0.90701(17) 0.0175(11) Uani 1.00 1 d .
C(39) C 0.7078(4) 0.4666(5) 0.85909(18) 0.0181(11) Uani 1.00 1 d .
C(40) C 0.8008(6) 0.6234(5) 0.8758(2) 0.0327(15) Uani 1.00 1 d .
C(41) C 0.5661(5) 0.4786(6) 0.8281(2) 0.0354(16) Uani 1.00 1 d .
C(42) C 0.8109(5) 0.0729(5) 0.8283(2) 0.0273(13) Uani 1.00 1 d .
C(43) C 0.6478(5) 0.0598(5) 0.82720(18) 0.0238(12) Uani 1.00 1 d .
C(44) C 0.5481(6) -0.0385(6) 0.8680(2) 0.0386(16) Uani 1.00 1 d .
H(1) H 0.5271 0.1345 0.6972 0.021 Uiso 1.00 1 c R
H(2) H 0.6756 0.2619 0.6996 0.021 Uiso 1.00 1 c R
H(3) H 0.5335 -0.1384 0.5162 0.047 Uiso 1.00 1 c R
H(4) H 0.6664 -0.2145 0.5065 0.047 Uiso 1.00 1 c R
H(5) H 0.6971 -0.0392 0.5089 0.047 Uiso 1.00 1 c R
H(6) H 0.3295 -0.2082 0.6435 0.055 Uiso 1.00 1 c R
H(7) H 0.3516 -0.2771 0.5890 0.056 Uiso 1.00 1 c R
H(8) H 0.3590 -0.1055 0.5940 0.056 Uiso 1.00 1 c R
H(9) H 0.6082 -0.2043 0.7497 0.050 Uiso 1.00 1 c R
H(10) H 0.4650 -0.2960 0.7204 0.050 Uiso 1.00 1 c R
H(11) H 0.4882 -0.1230 0.7290 0.050 Uiso 1.00 1 c R
H(12) H 0.9871 -0.1684 0.6855 0.056 Uiso 1.00 1 c R
H(13) H 0.8607 -0.2707 0.7193 0.056 Uiso 1.00 1 c R
H(14) H 0.9029 -0.0965 0.7277 0.056 Uiso 1.00 1 c R
H(15) H 0.9391 -0.1204 0.5421 0.060 Uiso 1.00 1 c R
H(16) H 0.9840 -0.2164 0.5870 0.060 Uiso 1.00 1 c R
H(17) H 1.0284 -0.0409 0.5906 0.060 Uiso 1.00 1 c R
H(18) H 0.8765 0.1845 0.5283 0.027 Uiso 1.00 1 c R
H(19) H 0.8762 0.3868 0.4727 0.032 Uiso 1.00 1 c R
H(20) H 0.7234 0.5531 0.4918 0.042 Uiso 1.00 1 c R
H(21) H 0.5746 0.5164 0.5671 0.035 Uiso 1.00 1 c R
H(22) H 0.3860 0.1459 0.5931 0.038 Uiso 1.00 1 c R
H(23) H 0.3115 0.2645 0.6189 0.038 Uiso 1.00 1 c R
H(24) H 0.3369 0.1292 0.6517 0.038 Uiso 1.00 1 c R
H(25) H 0.4254 0.4126 0.6890 0.043 Uiso 1.00 1 c R
H(26) H 0.5284 0.5156 0.6482 0.043 Uiso 1.00 1 c R
H(27) H 0.5998 0.4582 0.6971 0.043 Uiso 1.00 1 c R
H(28) H 0.9324 0.1548 0.7065 0.033 Uiso 1.00 1 c R
H(29) H 1.0110 0.1726 0.6519 0.033 Uiso 1.00 1 c R
H(30) H 0.9768 0.4604 0.6020 0.047 Uiso 1.00 1 c R
H(31) H 1.1190 0.4115 0.6220 0.047 Uiso 1.00 1 c R
H(32) H 1.0760 0.5516 0.6464 0.047 Uiso 1.00 1 c R
H(33) H 0.8644 0.4709 0.8020 0.023 Uiso 1.00 1 c R
H(34) H 0.7358 0.3232 0.8010 0.023 Uiso 1.00 1 c R
H(35) H 1.1392 0.4654 0.9836 0.049 Uiso 1.00 1 c R
H(36) H 1.2146 0.3322 0.9932 0.049 Uiso 1.00 1 c R
H(37) H 1.0392 0.3022 0.9908 0.049 Uiso 1.00 1 c R
H(38) H 1.2090 0.6705 0.8567 0.054 Uiso 1.00 1 c R
H(39) H 1.2776 0.6482 0.9111 0.054 Uiso 1.00 1 c R
H(40) H 1.1060 0.6413 0.9061 0.054 Uiso 1.00 1 c R
H(41) H 1.2067 0.3913 0.7505 0.046 Uiso 1.00 1 c R
H(42) H 1.2981 0.5341 0.7799 0.047 Uiso 1.00 1 c R
H(43) H 1.1253 0.5116 0.7708 0.047 Uiso 1.00 1 c R
H(44) H 1.1678 0.0138 0.8131 0.062 Uiso 1.00 1 c R
H(45) H 1.2716 0.1417 0.7803 0.062 Uiso 1.00 1 c R
H(46) H 1.0975 0.1004 0.7713 0.062 Uiso 1.00 1 c R
H(47) H 1.1198 0.0586 0.9574 0.056 Uiso 1.00 1 c R
H(48) H 1.2166 0.0149 0.9124 0.056 Uiso 1.00 1 c R
H(49) H 1.0409 -0.0294 0.9086 0.056 Uiso 1.00 1 c R
H(50) H 0.8161 0.1224 0.9714 0.028 Uiso 1.00 1 c R
H(51) H 0.6127 0.1243 1.0276 0.034 Uiso 1.00 1 c R
H(52) H 0.4457 0.2743 1.0081 0.040 Uiso 1.00 1 c R
H(53) H 0.4837 0.4254 0.9331 0.036 Uiso 1.00 1 c R
H(54) H 0.8549 0.6147 0.9072 0.040 Uiso 1.00 1 c R
H(55) H 0.7346 0.6878 0.8819 0.040 Uiso 1.00 1 c R
H(56) H 0.8706 0.6650 0.8488 0.040 Uiso 1.00 1 c R
H(57) H 0.5858 0.5727 0.8101 0.046 Uiso 1.00 1 c R
H(58) H 0.4840 0.4723 0.8518 0.046 Uiso 1.00 1 c R
H(59) H 0.5407 0.3980 0.8034 0.046 Uiso 1.00 1 c R
H(60) H 0.8447 0.0693 0.7930 0.033 Uiso 1.00 1 c R
H(61) H 0.8288 -0.0109 0.8473 0.032 Uiso 1.00 1 c R
H(62) H 0.5401 0.0211 0.8980 0.045 Uiso 1.00 1 c R
H(63) H 0.5917 -0.1192 0.8779 0.045 Uiso 1.00 1 c R
H(64) H 0.4501 -0.0787 0.8535 0.044 Uiso 1.00 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Ir Ir -1.444 7.990
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N(1) Ir(1) C(1) 137.50(17) yes
N(1) Ir(1) C(2) 105.89(16) yes
N(1) Ir(1) C(3) 102.30(16) yes
N(1) Ir(1) C(4) 129.08(16) yes
N(1) Ir(1) C(5) 165.68(15) yes
N(1) Ir(1) C(11) 78.36(16) yes
N(1) Ir(1) C(20) 86.85(17) yes
C(1) Ir(1) C(2) 37.63(18) yes
C(1) Ir(1) C(3) 63.29(17) yes
C(1) Ir(1) C(4) 63.22(18) yes
C(1) Ir(1) C(5) 38.79(19) yes
C(1) Ir(1) C(11) 98.02(17) yes
C(1) Ir(1) C(20) 135.7(2) yes
C(2) Ir(1) C(3) 37.91(18) yes
C(2) Ir(1) C(4) 62.19(18) yes
C(2) Ir(1) C(5) 63.83(18) yes
C(2) Ir(1) C(11) 115.94(17) yes
C(2) Ir(1) C(20) 152.86(19) yes
C(3) Ir(1) C(4) 36.4(2) yes
C(3) Ir(1) C(5) 63.41(18) yes
C(3) Ir(1) C(11) 153.49(17) yes
C(3) Ir(1) C(20) 116.72(19) yes
C(4) Ir(1) C(5) 38.23(18) yes
C(4) Ir(1) C(11) 152.55(18) yes
C(4) Ir(1) C(20) 91.07(18) yes
C(5) Ir(1) C(11) 114.66(18) yes
C(5) Ir(1) C(20) 98.69(19) yes
C(11) Ir(1) C(20) 89.78(17) yes
N(2) Ir(2) C(23) 137.92(17) yes
N(2) Ir(2) C(24) 105.96(16) yes
N(2) Ir(2) C(25) 102.46(16) yes
N(2) Ir(2) C(26) 128.79(16) yes
N(2) Ir(2) C(27) 165.84(15) yes
N(2) Ir(2) C(33) 78.17(16) yes
N(2) Ir(2) C(42) 86.62(17) yes
C(23) Ir(2) C(24) 37.75(19) yes
C(23) Ir(2) C(25) 63.08(17) yes
C(23) Ir(2) C(26) 63.63(18) yes
C(23) Ir(2) C(27) 38.68(19) yes
C(23) Ir(2) C(33) 98.20(17) yes
C(23) Ir(2) C(42) 135.5(2) yes
C(24) Ir(2) C(25) 37.93(19) yes
C(24) Ir(2) C(26) 62.96(18) yes
C(24) Ir(2) C(27) 64.12(19) yes
C(24) Ir(2) C(33) 115.66(17) yes
C(24) Ir(2) C(42) 152.78(19) yes
C(25) Ir(2) C(26) 36.70(19) yes
C(25) Ir(2) C(27) 63.43(18) yes
C(25) Ir(2) C(33) 153.23(17) yes
C(25) Ir(2) C(42) 116.53(19) yes
C(26) Ir(2) C(27) 38.60(17) yes
C(26) Ir(2) C(33) 153.01(18) yes
C(26) Ir(2) C(42) 90.23(18) yes
C(27) Ir(2) C(33) 114.82(18) yes
C(27) Ir(2) C(42) 98.48(19) yes
C(33) Ir(2) C(42) 90.24(17) yes
Ir(1) N(1) C(17) 113.7(2) yes
Ir(2) N(2) C(39) 113.0(2) yes
Ir(1) C(1) C(2) 71.7(2) yes
Ir(1) C(1) C(5) 69.2(2) yes
Ir(1) C(1) C(6) 127.5(3) yes
C(2) C(1) C(5) 107.3(4) yes
C(2) C(1) C(6) 126.6(4) yes
C(5) C(1) C(6) 126.0(4) yes
Ir(1) C(2) C(1) 70.7(2) yes
Ir(1) C(2) C(3) 72.2(2) yes
Ir(1) C(2) C(7) 131.2(3) yes
C(1) C(2) C(3) 108.6(4) yes
C(1) C(2) C(7) 125.1(4) yes
C(3) C(2) C(7) 125.4(4) yes
Ir(1) C(3) C(2) 69.8(2) yes
Ir(1) C(3) C(4) 71.7(2) yes
Ir(1) C(3) C(8) 126.1(3) yes
C(2) C(3) C(4) 107.7(4) yes
C(2) C(3) C(8) 124.7(5) yes
C(4) C(3) C(8) 127.5(4) yes
Ir(1) C(4) C(3) 71.9(2) yes
Ir(1) C(4) C(5) 67.8(2) yes
Ir(1) C(4) C(9) 126.6(3) yes
C(3) C(4) C(5) 108.9(4) yes
C(3) C(4) C(9) 126.5(4) yes
C(5) C(4) C(9) 124.5(4) yes
Ir(1) C(5) C(1) 72.1(3) yes
Ir(1) C(5) C(4) 74.0(3) yes
Ir(1) C(5) C(10) 129.2(3) yes
C(1) C(5) C(4) 107.2(4) yes
C(1) C(5) C(10) 125.1(4) yes
C(4) C(5) C(10) 126.4(5) yes
Ir(1) C(11) C(12) 126.5(3) yes
Ir(1) C(11) C(16) 117.5(3) yes
C(12) C(11) C(16) 115.9(4) yes
C(11) C(12) C(13) 122.6(4) yes
C(12) C(13) C(14) 120.0(4) yes
C(13) C(14) C(15) 119.4(4) yes
C(14) C(15) C(16) 120.9(5) yes
C(11) C(16) C(15) 121.1(4) yes
C(11) C(16) C(17) 116.1(3) yes
C(15) C(16) C(17) 122.8(4) yes
N(1) C(17) C(16) 106.3(3) yes
N(1) C(17) C(18) 107.7(3) yes
N(1) C(17) C(19) 108.5(3) yes
C(16) C(17) C(18) 108.6(3) yes
C(16) C(17) C(19) 114.8(3) yes
C(18) C(17) C(19) 110.6(4) yes
Ir(1) C(20) C(21) 115.0(3) yes
O(1) C(21) C(20) 123.3(4) yes
O(1) C(21) C(22) 117.4(4) yes
C(20) C(21) C(22) 119.3(4) yes
Ir(2) C(23) C(24) 72.2(2) yes
Ir(2) C(23) C(27) 69.8(2) yes
Ir(2) C(23) C(28) 127.5(3) yes
C(24) C(23) C(27) 108.5(4) yes
C(24) C(23) C(28) 125.7(5) yes
C(27) C(23) C(28) 125.7(4) yes
Ir(2) C(24) C(23) 70.0(2) yes
Ir(2) C(24) C(25) 72.0(2) yes
Ir(2) C(24) C(29) 131.4(3) yes
C(23) C(24) C(25) 107.5(4) yes
C(23) C(24) C(29) 125.9(5) yes
C(25) C(24) C(29) 125.8(4) yes
Ir(2) C(25) C(24) 70.1(2) yes
Ir(2) C(25) C(26) 71.9(2) yes
Ir(2) C(25) C(30) 126.6(3) yes
C(24) C(25) C(26) 109.1(4) yes
C(24) C(25) C(30) 124.5(5) yes
C(26) C(25) C(30) 126.3(4) yes
Ir(2) C(26) C(25) 71.4(2) yes
Ir(2) C(26) C(27) 67.6(2) yes
Ir(2) C(26) C(31) 127.8(3) yes
C(25) C(26) C(27) 107.5(4) yes
C(25) C(26) C(31) 126.6(4) yes
C(27) C(26) C(31) 125.9(5) yes
Ir(2) C(27) C(23) 71.5(3) yes
Ir(2) C(27) C(26) 73.8(2) yes
Ir(2) C(27) C(32) 129.4(3) yes
C(23) C(27) C(26) 107.4(4) yes
C(23) C(27) C(32) 126.0(4) yes
C(26) C(27) C(32) 125.5(5) yes
Ir(2) C(33) C(34) 125.2(3) yes
Ir(2) C(33) C(38) 117.4(3) yes
C(34) C(33) C(38) 117.4(4) yes
C(33) C(34) C(35) 121.4(4) yes
C(34) C(35) C(36) 120.2(4) yes
C(35) C(36) C(37) 119.6(4) yes
C(36) C(37) C(38) 121.0(5) yes
C(33) C(38) C(37) 120.5(4) yes
C(33) C(38) C(39) 116.3(3) yes
C(37) C(38) C(39) 123.1(4) yes
N(2) C(39) C(38) 106.0(3) yes
N(2) C(39) C(40) 109.4(3) yes
N(2) C(39) C(41) 107.2(3) yes
C(38) C(39) C(40) 109.3(3) yes
C(38) C(39) C(41) 113.7(3) yes
C(40) C(39) C(41) 110.9(4) yes
Ir(2) C(42) C(43) 114.7(3) yes
O(2) C(43) C(42) 122.2(4) yes
O(2) C(43) C(44) 118.7(4) yes
C(42) C(43) C(44) 119.0(4) yes
Ir(1) N(1) H(1) 108.3 no
Ir(1) N(1) H(2) 108.5 no
C(17) N(1) H(1) 108.4 no
C(17) N(1) H(2) 108.5 no
H(1) N(1) H(2) 109.5 no
Ir(2) N(2) H(33) 108.5 no
Ir(2) N(2) H(34) 108.6 no
C(39) N(2) H(33) 108.6 no
C(39) N(2) H(34) 108.6 no
H(33) N(2) H(34) 109.5 no
C(1) C(6) H(3) 109.3(5) no
C(1) C(6) H(4) 109.4(6) no
C(1) C(6) H(5) 109.6(5) no
H(3) C(6) H(4) 109.5(6) no
H(3) C(6) H(5) 109.5(7) no
H(4) C(6) H(5) 109.5(7) no
C(2) C(7) H(6) 109.6(6) no
C(2) C(7) H(7) 109.4(6) no
C(2) C(7) H(8) 109.5(5) no
H(6) C(7) H(7) 109.5(7) no
H(6) C(7) H(8) 109.5(8) no
H(7) C(7) H(8) 109.5(8) no
C(3) C(8) H(9) 109.5(6) no
C(3) C(8) H(10) 109.4(6) no
C(3) C(8) H(11) 109.5(6) no
H(9) C(8) H(10) 109.5(7) no
H(9) C(8) H(11) 109.5(7) no
H(10) C(8) H(11) 109.5(8) no
C(4) C(9) H(12) 109.6(6) no
C(4) C(9) H(13) 109.4(6) no
C(4) C(9) H(14) 109.4(7) no
H(12) C(9) H(13) 109.5(8) no
H(12) C(9) H(14) 109.5(7) no
H(13) C(9) H(14) 109.5(7) no
C(5) C(10) H(15) 109.5(6) no
C(5) C(10) H(16) 109.4(6) no
C(5) C(10) H(17) 109.4(7) no
H(15) C(10) H(16) 109.5(8) no
H(15) C(10) H(17) 109.5(8) no
H(16) C(10) H(17) 109.5(8) no
C(11) C(12) H(18) 118.7(5) no
C(13) C(12) H(18) 118.7(5) no
C(12) C(13) H(19) 120.0(6) no
C(14) C(13) H(19) 120.0(6) no
C(13) C(14) H(20) 120.3(6) no
C(15) C(14) H(20) 120.3(6) no
C(14) C(15) H(21) 119.5(5) no
C(16) C(15) H(21) 119.6(5) no
C(17) C(18) H(22) 109.5(5) no
C(17) C(18) H(23) 109.5(5) no
C(17) C(18) H(24) 109.4(5) no
H(22) C(18) H(23) 109.5(7) no
H(22) C(18) H(24) 109.5(6) no
H(23) C(18) H(24) 109.5(6) no
C(17) C(19) H(25) 109.4(5) no
C(17) C(19) H(26) 109.5(5) no
C(17) C(19) H(27) 109.5(6) no
H(25) C(19) H(26) 109.5(7) no
H(25) C(19) H(27) 109.5(7) no
H(26) C(19) H(27) 109.5(6) no
Ir(1) C(20) H(28) 108.1(4) no
Ir(1) C(20) H(29) 108.0(4) no
C(21) C(20) H(28) 108.2(5) no
C(21) C(20) H(29) 108.0(5) no
H(28) C(20) H(29) 109.5(7) no
C(21) C(22) H(30) 109.5(5) no
C(21) C(22) H(31) 109.4(6) no
C(21) C(22) H(32) 109.5(6) no
H(30) C(22) H(31) 109.5(8) no
H(30) C(22) H(32) 109.5(8) no
H(31) C(22) H(32) 109.5(7) no
C(23) C(28) H(35) 109.4(6) no
C(23) C(28) H(36) 109.6(6) no
C(23) C(28) H(37) 109.5(5) no
H(35) C(28) H(36) 109.5(7) no
H(35) C(28) H(37) 109.5(8) no
H(36) C(28) H(37) 109.5(7) no
C(24) C(29) H(38) 109.5(6) no
C(24) C(29) H(39) 109.4(6) no
C(24) C(29) H(40) 109.5(5) no
H(38) C(29) H(39) 109.5(7) no
H(38) C(29) H(40) 109.5(8) no
H(39) C(29) H(40) 109.5(8) no
C(25) C(30) H(41) 109.5(6) no
C(25) C(30) H(42) 109.4(5) no
C(25) C(30) H(43) 109.5(5) no
H(41) C(30) H(42) 109.5(7) no
H(41) C(30) H(43) 109.5(7) no
H(42) C(30) H(43) 109.5(8) no
C(26) C(31) H(44) 109.6(7) no
C(26) C(31) H(45) 109.5(6) no
C(26) C(31) H(46) 109.2(7) no
H(44) C(31) H(45) 109.5(8) no
H(44) C(31) H(46) 109.5(7) no
H(45) C(31) H(46) 109.5(8) no
C(27) C(32) H(47) 109.5(6) no
C(27) C(32) H(48) 109.5(6) no
C(27) C(32) H(49) 109.4(7) no
H(47) C(32) H(48) 109.5(8) no
H(47) C(32) H(49) 109.5(7) no
H(48) C(32) H(49) 109.5(8) no
C(33) C(34) H(50) 119.3(5) no
C(35) C(34) H(50) 119.3(5) no
C(34) C(35) H(51) 119.9(6) no
C(36) C(35) H(51) 119.9(6) no
C(35) C(36) H(52) 120.2(6) no
C(37) C(36) H(52) 120.2(6) no
C(36) C(37) H(53) 119.5(6) no
C(38) C(37) H(53) 119.5(5) no
C(39) C(40) H(54) 109.5(5) no
C(39) C(40) H(55) 109.4(5) no
C(39) C(40) H(56) 109.5(5) no
H(54) C(40) H(55) 109.5(7) no
H(54) C(40) H(56) 109.5(7) no
H(55) C(40) H(56) 109.5(7) no
C(39) C(41) H(57) 109.6(5) no
C(39) C(41) H(58) 109.4(6) no
C(39) C(41) H(59) 109.4(6) no
H(57) C(41) H(58) 109.5(8) no
H(57) C(41) H(59) 109.5(7) no
H(58) C(41) H(59) 109.5(6) no
Ir(2) C(42) H(60) 108.1(4) no
Ir(2) C(42) H(61) 108.2(4) no
C(43) C(42) H(60) 108.1(5) no
C(43) C(42) H(61) 108.2(4) no
H(60) C(42) H(61) 109.5(7) no
C(43) C(44) H(62) 109.3 no
C(43) C(44) H(63) 109.6 no
C(43) C(44) H(64) 109.5 no
H(62) C(44) H(63) 109.5 no
H(62) C(44) H(64) 109.5 no
H(63) C(44) H(64) 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ir(1) N(1) 2.122(3) yes
Ir(1) C(1) 2.197(4) yes
Ir(1) C(2) 2.210(4) yes
Ir(1) C(3) 2.242(4) yes
Ir(1) C(4) 2.241(5) yes
Ir(1) C(5) 2.158(5) yes
Ir(1) C(11) 2.029(4) yes
Ir(1) C(20) 2.170(4) yes
Ir(2) N(2) 2.124(4) yes
Ir(2) C(23) 2.184(4) yes
Ir(2) C(24) 2.213(4) yes
Ir(2) C(25) 2.239(4) yes
Ir(2) C(26) 2.245(5) yes
Ir(2) C(27) 2.161(5) yes
Ir(2) C(33) 2.039(4) yes
Ir(2) C(42) 2.171(4) yes
O(1) C(21) 1.238(6) yes
O(2) C(43) 1.249(6) yes
N(1) C(17) 1.512(6) yes
N(2) C(39) 1.513(6) yes
C(1) C(2) 1.421(7) yes
C(1) C(5) 1.447(7) yes
C(1) C(6) 1.495(7) yes
C(2) C(3) 1.446(7) yes
C(2) C(7) 1.504(7) yes
C(3) C(4) 1.400(7) yes
C(3) C(8) 1.496(7) yes
C(4) C(5) 1.443(6) yes
C(4) C(9) 1.514(8) yes
C(5) C(10) 1.499(8) yes
C(11) C(12) 1.398(6) yes
C(11) C(16) 1.423(7) yes
C(12) C(13) 1.391(6) yes
C(13) C(14) 1.387(8) yes
C(14) C(15) 1.376(7) yes
C(15) C(16) 1.395(6) yes
C(16) C(17) 1.516(6) yes
C(17) C(18) 1.540(6) yes
C(17) C(19) 1.512(7) yes
C(20) C(21) 1.453(7) yes
C(21) C(22) 1.526(7) yes
C(23) C(24) 1.423(7) yes
C(23) C(27) 1.439(7) yes
C(23) C(28) 1.501(7) yes
C(24) C(25) 1.447(7) yes
C(24) C(29) 1.503(7) yes
C(25) C(26) 1.411(7) yes
C(25) C(30) 1.499(7) yes
C(26) C(27) 1.458(6) yes
C(26) C(31) 1.492(8) yes
C(27) C(32) 1.498(8) yes
C(33) C(34) 1.405(6) yes
C(33) C(38) 1.406(6) yes
C(34) C(35) 1.401(7) yes
C(35) C(36) 1.379(8) yes
C(36) C(37) 1.380(7) yes
C(37) C(38) 1.401(6) yes
C(38) C(39) 1.515(6) yes
C(39) C(40) 1.529(6) yes
C(39) C(41) 1.536(7) yes
C(42) C(43) 1.459(6) yes
C(43) C(44) 1.517(6) yes
N(1) H(1) 0.950 no
N(1) H(2) 0.950 no
N(2) H(33) 0.950 no
N(2) H(34) 0.950 no
C(6) H(3) 0.950(9) no
C(6) H(4) 0.950(8) no
C(6) H(5) 0.950(7) no
C(7) H(6) 0.950(9) no
C(7) H(7) 0.950(8) no
C(7) H(8) 0.950(9) no
C(8) H(9) 0.950(8) no
C(8) H(10) 0.950(7) no
C(8) H(11) 0.950(9) no
C(9) H(12) 0.950(9) no
C(9) H(13) 0.950(8) no
C(9) H(14) 0.950(8) no
C(10) H(15) 0.950(9) no
C(10) H(16) 0.950(9) no
C(10) H(17) 0.950(8) no
C(12) H(18) 0.950(7) no
C(13) H(19) 0.950(6) no
C(14) H(20) 0.950(7) no
C(15) H(21) 0.950(8) no
C(18) H(22) 0.950(7) no
C(18) H(23) 0.950(8) no
C(18) H(24) 0.950(7) no
C(19) H(25) 0.950(7) no
C(19) H(26) 0.950(7) no
C(19) H(27) 0.950(7) no
C(20) H(28) 0.950(7) no
C(20) H(29) 0.950(7) no
C(22) H(30) 0.950(8) no
C(22) H(31) 0.950(9) no
C(22) H(32) 0.950(8) no
C(28) H(35) 0.950(9) no
C(28) H(36) 0.950(8) no
C(28) H(37) 0.950(7) no
C(29) H(38) 0.950(9) no
C(29) H(39) 0.950(8) no
C(29) H(40) 0.950(9) no
C(30) H(41) 0.950(8) no
C(30) H(42) 0.950(7) no
C(30) H(43) 0.950(9) no
C(31) H(44) 0.950(9) no
C(31) H(45) 0.950(8) no
C(31) H(46) 0.950(8) no
C(32) H(47) 0.950(9) no
C(32) H(48) 0.950(9) no
C(32) H(49) 0.950(7) no
C(34) H(50) 0.950(7) no
C(35) H(51) 0.950(7) no
C(36) H(52) 0.950(7) no
C(37) H(53) 0.950(8) no
C(40) H(54) 0.950(8) no
C(40) H(55) 0.950(8) no
C(40) H(56) 0.950(7) no
C(41) H(57) 0.950(8) no
C(41) H(58) 0.950(7) no
C(41) H(59) 0.950(8) no
C(42) H(60) 0.950(7) no
C(42) H(61) 0.950(7) no
C(44) H(62) 0.950 no
C(44) H(63) 0.950 no
C(44) H(64) 0.950 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
O(1) N(2) 3.045(5) .
O(1) C(30) 3.446(6) .
O(2) N(1) 3.039(5) .
O(2) C(8) 3.434(6) .
N(1) O(2) 3.039(5) .
N(2) O(1) 3.045(5) .
C(3) C(19) 3.486(6) 1_545
C(7) C(13) 3.591(7) 2_656
C(8) O(2) 3.434(6) .
C(8) C(19) 3.531(7) 1_545
C(8) C(43) 3.549(7) .
C(13) C(7) 3.591(7) 2_656
C(19) C(3) 3.486(6) 1_565
C(19) C(8) 3.531(7) 1_565
C(21) C(30) 3.554(7) .
C(25) C(41) 3.475(6) 1_655
C(29) C(35) 3.585(8) 2_767
C(30) O(1) 3.446(6) .
C(30) C(21) 3.554(7) .
C(30) C(41) 3.503(7) 1_655
C(35) C(29) 3.585(8) 2_767
C(41) C(25) 3.475(6) 1_455
C(41) C(30) 3.503(7) 1_455
C(43) C(8) 3.549(7) .
O(1) H(13) 2.933(7) 1_565
O(1) H(33) 2.506 .
O(1) H(34) 2.755 .
O(1) H(41) 3.283(6) .
O(1) H(43) 2.784(6) .
O(2) H(1) 2.521 .
O(2) H(2) 2.725 .
O(2) H(9) 3.266(6) .
O(2) H(11) 2.774(6) .
O(2) H(45) 2.925(7) 1_455
N(1) H(34) 3.463 .
N(2) H(2) 3.453 .
C(1) H(21) 3.083(6) 1_545
C(1) H(26) 3.545(6) 1_545
C(2) H(21) 3.313(7) 1_545
C(2) H(26) 3.008(7) 1_545
C(3) H(26) 2.820(6) 1_545
C(3) H(27) 3.392(7) 1_545
C(4) H(26) 3.263(6) 1_545
C(4) H(27) 3.571(6) 1_545
C(5) H(21) 3.534(6) 1_545
C(6) H(3) 3.364(9) 2_656
C(6) H(20) 3.248(8) 1_545
C(6) H(21) 3.312(7) 1_545
C(6) H(22) 2.955(7) 2_656
C(7) H(19) 3.341(7) 2_656
C(7) H(26) 3.402(8) 1_545
C(7) H(32) 3.301(7) 1_445
C(8) H(25) 3.511(7) 1_545
C(8) H(26) 3.171(7) 1_545
C(8) H(27) 3.341(8) 1_545
C(8) H(42) 3.185(7) 1_445
C(8) H(57) 3.137(8) 1_545
C(9) H(46) 3.246(8) .
C(9) H(60) 3.303(8) .
C(10) H(18) 3.244(8) 2_756
C(10) H(19) 3.398(8) 2_756
C(11) H(3) 3.406(7) 2_656
C(12) H(3) 3.359(7) 2_656
C(12) H(7) 3.568(8) 2_656
C(12) H(15) 3.431(8) 2_756
C(13) H(3) 3.388(7) 2_656
C(13) H(7) 2.809(8) 2_656
C(13) H(8) 3.550(7) 2_656
C(13) H(16) 3.449(8) 2_756
C(13) H(19) 3.175(6) 2_766
C(13) H(30) 3.420(7) 2_766
C(14) H(3) 3.432(6) 2_656
C(14) H(4) 3.044(8) 1_565
C(14) H(7) 3.149(8) 2_656
C(14) H(19) 3.561(7) 2_766
C(14) H(21) 3.443(7) 2_666
C(15) H(3) 3.442(6) 2_656
C(15) H(4) 3.299(7) 1_565
C(15) H(4) 3.462(7) 2_656
C(15) H(20) 3.508(8) 2_666
C(16) H(3) 3.414(6) 2_656
C(18) H(4) 3.363(7) 2_656
C(18) H(17) 3.492(7) 1_455
C(18) H(29) 3.351(7) 1_455
C(18) H(31) 3.385(8) 1_455
C(19) H(10) 2.911(8) 1_565
C(19) H(41) 3.434(7) 1_455
C(19) H(59) 3.371(8) .
C(20) H(41) 3.401(7) .
C(20) H(46) 3.177(8) .
C(20) H(60) 3.304(7) .
C(21) H(33) 3.571 .
C(21) H(41) 3.071(7) .
C(21) H(43) 3.147(7) .
C(22) H(6) 3.554(7) 1_665
C(22) H(7) 3.459(7) 1_665
C(22) H(16) 3.360(9) 1_565
C(22) H(19) 3.044(7) 2_766
C(22) H(23) 3.374(8) 1_655
C(22) H(41) 3.491(8) .
C(23) H(53) 3.088(6) 1_655
C(23) H(58) 3.540(6) 1_655
C(24) H(53) 3.312(7) 1_655
C(24) H(58) 2.998(7) 1_655
C(25) H(58) 2.813(6) 1_655
C(25) H(59) 3.379(7) 1_655
C(26) H(58) 3.281(6) 1_655
C(26) H(59) 3.559(6) 1_655
C(27) H(53) 3.539(6) 1_655
C(28) H(35) 3.387(9) 2_767
C(28) H(52) 3.239(8) 1_655
C(28) H(53) 3.303(7) 1_655
C(28) H(54) 2.952(7) 2_767
C(29) H(51) 3.332(7) 2_767
C(29) H(58) 3.390(8) 1_655
C(29) H(64) 3.291 1_665
C(30) H(10) 3.180(7) 1_665
C(30) H(25) 3.134(8) 1_655
C(30) H(57) 3.472(7) 1_655
C(30) H(58) 3.148(7) 1_655
C(30) H(59) 3.320(8) 1_655
C(31) H(14) 3.233(8) .
C(31) H(28) 3.281(8) .
C(32) H(50) 3.251(8) 2_757
C(32) H(51) 3.399(8) 2_757
C(33) H(35) 3.407(7) 2_767
C(34) H(35) 3.377(7) 2_767
C(34) H(39) 3.570(8) 2_767
C(34) H(47) 3.419(8) 2_757
C(35) H(35) 3.398(7) 2_767
C(35) H(39) 2.803(8) 2_767
C(35) H(40) 3.544(7) 2_767
C(35) H(48) 3.452(8) 2_757
C(35) H(51) 3.176(6) 2_657
C(35) H(62) 3.407 2_657
C(36) H(35) 3.442(7) 2_767
C(36) H(36) 3.034(8) 1_455
C(36) H(39) 3.145(8) 2_767
C(36) H(51) 3.556(7) 2_657
C(36) H(53) 3.449(8) 2_667
C(37) H(35) 3.443(7) 2_767
C(37) H(36) 3.288(7) 1_455
C(37) H(36) 3.477(7) 2_767
C(37) H(52) 3.531(8) 2_667
C(38) H(35) 3.422(6) 2_767
C(40) H(36) 3.360(7) 2_767
C(40) H(49) 3.474(7) 1_565
C(40) H(61) 3.356(7) 1_565
C(40) H(63) 3.359 1_565
C(41) H(9) 3.453(8) 1_565
C(41) H(27) 3.353(8) .
C(41) H(42) 2.879(8) 1_455
C(42) H(9) 3.386(7) .
C(42) H(14) 3.198(8) .
C(42) H(28) 3.310(7) .
C(43) H(1) 3.597 .
C(43) H(9) 3.059(7) .
C(43) H(11) 3.147(7) .
C(44) H(9) 3.465(8) .
C(44) H(38) 3.551(7) 1_445
C(44) H(39) 3.459(7) 1_445
C(44) H(48) 3.365(8) 1_455
C(44) H(51) 3.041(7) 2_657
C(44) H(55) 3.357(8) 1_545
H(1) O(2) 2.521 .
H(1) C(43) 3.597 .
H(1) H(34) 3.448 .
H(1) H(45) 3.153 1_455
H(1) H(59) 3.590 .
H(2) O(2) 2.725 .
H(2) N(2) 3.453 .
H(2) H(33) 3.424 .
H(2) H(34) 2.664 .
H(2) H(59) 3.278 .
H(2) H(60) 3.520 .
H(3) C(6) 3.364(9) 2_656
H(3) C(11) 3.406(7) 2_656
H(3) C(12) 3.359(7) 2_656
H(3) C(13) 3.388(7) 2_656
H(3) C(14) 3.432(6) 2_656
H(3) C(15) 3.442(6) 2_656
H(3) C(16) 3.414(6) 2_656
H(3) H(3) 2.854(8) 2_656
H(3) H(5) 3.012(9) 2_656
H(3) H(8) 3.561(8) 2_656
H(3) H(21) 3.503(7) 1_545
H(3) H(22) 2.878(7) 2_656
H(4) C(14) 3.044(8) 1_545
H(4) C(15) 3.299(7) 1_545
H(4) C(15) 3.462(7) 2_656
H(4) C(18) 3.363(7) 2_656
H(4) H(20) 2.328(8) 1_545
H(4) H(21) 2.842(7) 1_545
H(4) H(21) 3.591(6) 2_656
H(4) H(22) 2.679(7) 2_656
H(4) H(23) 3.231(7) 2_656
H(5) H(3) 3.012(9) 2_656
H(5) H(8) 3.029(8) 2_656
H(5) H(15) 3.521(8) 2_756
H(5) H(17) 3.503(8) 2_756
H(5) H(22) 2.805(7) 2_656
H(6) C(22) 3.554(7) 1_445
H(6) H(12) 3.394(9) 1_455
H(6) H(16) 3.437(9) 1_455
H(6) H(26) 3.438(8) 1_545
H(6) H(31) 3.564(7) 1_445
H(6) H(32) 2.763(7) 1_445
H(7) C(12) 3.568(8) 2_656
H(7) C(13) 2.809(8) 2_656
H(7) C(14) 3.149(8) 2_656
H(7) C(22) 3.459(7) 1_445
H(7) H(16) 3.518(9) 1_455
H(7) H(19) 2.594(7) 2_656
H(7) H(20) 3.184(8) 2_656
H(7) H(21) 3.133(8) 1_545
H(7) H(26) 3.143(9) 1_545
H(7) H(31) 3.208(7) 1_445
H(7) H(32) 2.990(7) 1_445
H(8) C(13) 3.550(7) 2_656
H(8) H(3) 3.561(8) 2_656
H(8) H(5) 3.029(8) 2_656
H(8) H(16) 3.316(8) 1_455
H(8) H(17) 3.202(9) 1_455
H(8) H(19) 3.364(7) 2_656
H(9) O(2) 3.266(6) .
H(9) C(41) 3.453(8) 1_545
H(9) C(42) 3.386(7) .
H(9) C(43) 3.059(7) .
H(9) C(44) 3.465(8) .
H(9) H(26) 3.571(7) 1_545
H(9) H(27) 3.332(7) 1_545
H(9) H(42) 3.306(7) 1_445
H(9) H(57) 2.514(8) 1_545
H(9) H(60) 3.068(6) .
H(9) H(61) 3.396(7) .
H(9) H(63) 3.359 .
H(9) H(64) 3.338 .
H(10) C(19) 2.911(8) 1_545
H(10) C(30) 3.180(7) 1_445
H(10) H(25) 2.707(7) 1_545
H(10) H(26) 2.669(8) 1_545
H(10) H(27) 2.863(8) 1_545
H(10) H(41) 3.308(7) 1_445
H(10) H(42) 2.417(7) 1_445
H(10) H(43) 3.408(7) 1_445
H(10) H(57) 2.909(8) 1_545
H(11) O(2) 2.774(6) .
H(11) C(43) 3.147(7) .
H(11) H(42) 3.432(7) 1_445
H(11) H(64) 3.220 .
H(12) H(6) 3.394(9) 1_655
H(12) H(32) 3.023(9) 1_545
H(12) H(46) 3.244(8) .
H(13) O(1) 2.933(7) 1_545
H(13) H(27) 3.029(7) 1_545
H(13) H(32) 3.381(9) 1_545
H(13) H(33) 3.161 1_545
H(13) H(56) 3.346(8) 1_545
H(13) H(57) 3.445(8) 1_545
H(14) C(31) 3.233(8) .
H(14) C(42) 3.198(8) .
H(14) H(44) 3.213(8) .
H(14) H(46) 2.452(8) .
H(14) H(60) 2.387(8) .
H(14) H(61) 3.247(8) .
H(15) C(12) 3.431(8) 2_756
H(15) H(5) 3.521(8) 2_756
H(15) H(15) 3.072(9) 2_756
H(15) H(18) 2.614(8) 2_756
H(15) H(19) 3.291(9) 2_756
H(15) H(20) 3.384(7) 1_545
H(16) C(13) 3.449(8) 2_756
H(16) C(22) 3.360(9) 1_545
H(16) H(6) 3.437(9) 1_655
H(16) H(7) 3.518(9) 1_655
H(16) H(8) 3.316(8) 1_655
H(16) H(18) 3.177(8) 2_756
H(16) H(19) 2.698(8) 2_756
H(16) H(30) 2.951(9) 1_545
H(16) H(32) 2.882(9) 1_545
H(17) C(18) 3.492(7) 1_655
H(17) H(5) 3.503(8) 2_756
H(17) H(8) 3.202(9) 1_655
H(17) H(18) 3.481(8) 2_756
H(17) H(22) 3.280(7) 1_655
H(17) H(23) 3.371(7) 1_655
H(17) H(24) 3.247(7) 1_655
H(18) C(10) 3.244(8) 2_756
H(18) H(15) 2.614(8) 2_756
H(18) H(16) 3.177(8) 2_756
H(18) H(17) 3.481(8) 2_756
H(19) C(7) 3.341(7) 2_656
H(19) C(10) 3.398(8) 2_756
H(19) C(13) 3.175(6) 2_766
H(19) C(14) 3.561(7) 2_766
H(19) C(22) 3.044(7) 2_766
H(19) H(7) 2.594(7) 2_656
H(19) H(8) 3.364(7) 2_656
H(19) H(15) 3.291(9) 2_756
H(19) H(16) 2.698(8) 2_756
H(19) H(19) 2.993(6) 2_766
H(19) H(30) 2.535(7) 2_766
H(19) H(31) 3.022(7) 2_766
H(19) H(32) 3.091(7) 2_766
H(20) C(6) 3.248(8) 1_565
H(20) C(15) 3.508(8) 2_666
H(20) H(4) 2.328(8) 1_565
H(20) H(7) 3.184(8) 2_656
H(20) H(15) 3.384(7) 1_565
H(20) H(21) 3.022(7) 2_666
H(20) H(23) 3.320(7) 2_666
H(20) H(31) 3.208(8) 2_766
H(21) C(1) 3.083(6) 1_565
H(21) C(2) 3.313(7) 1_565
H(21) C(5) 3.534(6) 1_565
H(21) C(6) 3.312(7) 1_565
H(21) C(14) 3.443(7) 2_666
H(21) H(3) 3.503(7) 1_565
H(21) H(4) 2.842(7) 1_565
H(21) H(4) 3.591(6) 2_656
H(21) H(7) 3.133(8) 1_565
H(21) H(20) 3.022(7) 2_666
H(22) C(6) 2.955(7) 2_656
H(22) H(3) 2.878(7) 2_656
H(22) H(4) 2.679(7) 2_656
H(22) H(5) 2.805(7) 2_656
H(22) H(17) 3.280(7) 1_455
H(23) C(22) 3.374(8) 1_455
H(23) H(4) 3.231(7) 2_656
H(23) H(17) 3.371(7) 1_455
H(23) H(20) 3.320(7) 2_666
H(23) H(29) 2.785(6) 1_455
H(23) H(31) 2.450(8) 1_455
H(24) H(17) 3.247(7) 1_455
H(24) H(29) 3.083(7) 1_455
H(24) H(45) 3.328(8) 1_455
H(25) C(8) 3.511(7) 1_565
H(25) C(30) 3.134(8) 1_455
H(25) H(10) 2.707(7) 1_565
H(25) H(31) 3.261(8) 1_455
H(25) H(41) 2.500(7) 1_455
H(25) H(42) 2.920(8) 1_455
H(25) H(45) 3.428(8) 1_455
H(25) H(57) 3.558(7) .
H(25) H(59) 3.104(8) .
H(26) C(1) 3.545(6) 1_565
H(26) C(2) 3.008(7) 1_565
H(26) C(3) 2.820(6) 1_565
H(26) C(4) 3.263(6) 1_565
H(26) C(7) 3.402(8) 1_565
H(26) C(8) 3.171(7) 1_565
H(26) H(6) 3.438(8) 1_565
H(26) H(7) 3.143(9) 1_565
H(26) H(9) 3.571(7) 1_565
H(26) H(10) 2.669(8) 1_565
H(27) C(3) 3.392(7) 1_565
H(27) C(4) 3.571(6) 1_565
H(27) C(8) 3.341(8) 1_565
H(27) C(41) 3.353(8) .
H(27) H(9) 3.332(7) 1_565
H(27) H(10) 2.863(8) 1_565
H(27) H(13) 3.029(7) 1_565
H(27) H(33) 3.572 .
H(27) H(34) 3.278 .
H(27) H(57) 3.066(8) .
H(27) H(59) 2.784(8) .
H(28) C(31) 3.281(8) .
H(28) C(42) 3.310(7) .
H(28) H(34) 3.556 .
H(28) H(41) 3.078(6) .
H(28) H(46) 2.360(8) .
H(28) H(60) 2.404(7) .
H(29) C(18) 3.351(7) 1_655
H(29) H(23) 2.785(6) 1_655
H(29) H(24) 3.083(7) 1_655
H(29) H(41) 3.415(7) .
H(29) H(46) 3.241(8) .
H(30) C(13) 3.420(7) 2_766
H(30) H(16) 2.951(9) 1_565
H(30) H(19) 2.535(7) 2_766
H(31) C(18) 3.385(8) 1_655
H(31) H(6) 3.564(7) 1_665
H(31) H(7) 3.208(7) 1_665
H(31) H(19) 3.022(7) 2_766
H(31) H(20) 3.208(8) 2_766
H(31) H(23) 2.450(8) 1_655
H(31) H(25) 3.261(8) 1_655
H(31) H(41) 3.377(8) .
H(32) C(7) 3.301(7) 1_665
H(32) H(6) 2.763(7) 1_665
H(32) H(7) 2.990(7) 1_665
H(32) H(12) 3.023(9) 1_565
H(32) H(13) 3.381(9) 1_565
H(32) H(16) 2.882(9) 1_565
H(32) H(19) 3.091(7) 2_766
H(32) H(41) 3.374(8) .
H(32) H(43) 3.225(8) .
H(33) O(1) 2.506 .
H(33) C(21) 3.571 .
H(33) H(2) 3.424 .
H(33) H(13) 3.161 1_565
H(33) H(27) 3.572 .
H(34) O(1) 2.755 .
H(34) N(1) 3.463 .
H(34) H(1) 3.448 .
H(34) H(2) 2.664 .
H(34) H(27) 3.278 .
H(34) H(28) 3.556 .
H(35) C(28) 3.387(9) 2_767
H(35) C(33) 3.407(7) 2_767
H(35) C(34) 3.377(7) 2_767
H(35) C(35) 3.398(7) 2_767
H(35) C(36) 3.442(7) 2_767
H(35) C(37) 3.443(7) 2_767
H(35) C(38) 3.422(6) 2_767
H(35) H(35) 2.877(8) 2_767
H(35) H(37) 3.033(9) 2_767
H(35) H(40) 3.568(8) 2_767
H(35) H(53) 3.486(8) 1_655
H(35) H(54) 2.873(7) 2_767
H(36) C(36) 3.034(8) 1_655
H(36) C(37) 3.288(7) 1_655
H(36) C(37) 3.477(7) 2_767
H(36) C(40) 3.360(7) 2_767
H(36) H(52) 2.318(8) 1_655
H(36) H(53) 2.834(7) 1_655
H(36) H(53) 3.595(7) 2_767
H(36) H(54) 2.681(7) 2_767
H(36) H(55) 3.219(7) 2_767
H(37) H(35) 3.033(9) 2_767
H(37) H(40) 3.034(8) 2_767
H(37) H(47) 3.508(8) 2_757
H(37) H(49) 3.516(8) 2_757
H(37) H(54) 2.801(7) 2_767
H(38) C(44) 3.551(7) 1_665
H(38) H(44) 3.421(9) 1_565
H(38) H(48) 3.424(8) 1_565
H(38) H(58) 3.423(8) 1_655
H(38) H(63) 3.577 1_665
H(38) H(64) 2.752 1_665
H(39) C(34) 3.570(8) 2_767
H(39) C(35) 2.803(8) 2_767
H(39) C(36) 3.145(8) 2_767
H(39) C(44) 3.459(7) 1_665
H(39) H(48) 3.514(9) 1_565
H(39) H(51) 2.587(7) 2_767
H(39) H(52) 3.188(8) 2_767
H(39) H(53) 3.129(8) 1_655
H(39) H(58) 3.133(9) 1_655
H(39) H(63) 3.225 1_665
H(39) H(64) 2.980 1_665
H(40) C(35) 3.544(7) 2_767
H(40) H(35) 3.568(8) 2_767
H(40) H(37) 3.034(8) 2_767
H(40) H(48) 3.305(8) 1_565
H(40) H(49) 3.194(9) 1_565
H(40) H(51) 3.355(7) 2_767
H(41) O(1) 3.283(6) .
H(41) C(19) 3.434(7) 1_655
H(41) C(20) 3.401(7) .
H(41) C(21) 3.071(7) .
H(41) C(22) 3.491(8) .
H(41) H(10) 3.308(7) 1_665
H(41) H(25) 2.500(7) 1_655
H(41) H(28) 3.078(6) .
H(41) H(29) 3.415(7) .
H(41) H(31) 3.377(8) .
H(41) H(32) 3.374(8) .
H(41) H(58) 3.550(7) 1_655
H(41) H(59) 3.307(7) 1_655
H(42) C(8) 3.185(7) 1_665
H(42) C(41) 2.879(8) 1_655
H(42) H(9) 3.306(7) 1_665
H(42) H(10) 2.417(7) 1_665
H(42) H(11) 3.432(7) 1_665
H(42) H(25) 2.920(8) 1_655
H(42) H(57) 2.664(7) 1_655
H(42) H(58) 2.640(8) 1_655
H(42) H(59) 2.845(8) 1_655
H(43) O(1) 2.784(6) .
H(43) C(21) 3.147(7) .
H(43) H(10) 3.408(7) 1_665
H(43) H(32) 3.225(8) .
H(44) H(14) 3.213(8) .
H(44) H(38) 3.421(9) 1_545
H(44) H(64) 3.066 1_655
H(45) O(2) 2.925(7) 1_655
H(45) H(1) 3.153 1_655
H(45) H(24) 3.328(8) 1_655
H(45) H(25) 3.428(8) 1_655
H(45) H(59) 2.997(7) 1_655
H(45) H(64) 3.423 1_655
H(46) C(9) 3.246(8) .
H(46) C(20) 3.177(8) .
H(46) H(12) 3.244(8) .
H(46) H(14) 2.452(8) .
H(46) H(28) 2.360(8) .
H(46) H(29) 3.241(8) .
H(47) C(34) 3.419(8) 2_757
H(47) H(37) 3.508(8) 2_757
H(47) H(47) 3.075(8) 2_757
H(47) H(50) 2.608(8) 2_757
H(47) H(51) 3.288(9) 2_757
H(47) H(52) 3.382(7) 1_655
H(48) C(35) 3.452(8) 2_757
H(48) C(44) 3.365(8) 1_655
H(48) H(38) 3.424(8) 1_545
H(48) H(39) 3.514(9) 1_545
H(48) H(40) 3.305(8) 1_545
H(48) H(50) 3.191(8) 2_757
H(48) H(51) 2.701(8) 2_757
H(48) H(62) 2.951 1_655
H(48) H(64) 2.891 1_655
H(49) C(40) 3.474(7) 1_545
H(49) H(37) 3.516(8) 2_757
H(49) H(40) 3.194(9) 1_545
H(49) H(50) 3.498(8) 2_757
H(49) H(54) 3.268(7) 1_545
H(49) H(55) 3.366(7) 1_545
H(49) H(56) 3.214(7) 1_545
H(50) C(32) 3.251(8) 2_757
H(50) H(47) 2.608(8) 2_757
H(50) H(48) 3.191(8) 2_757
H(50) H(49) 3.498(8) 2_757
H(51) C(29) 3.332(7) 2_767
H(51) C(32) 3.399(8) 2_757
H(51) C(35) 3.176(6) 2_657
H(51) C(36) 3.556(7) 2_657
H(51) C(44) 3.041(7) 2_657
H(51) H(39) 2.587(7) 2_767
H(51) H(40) 3.355(7) 2_767
H(51) H(47) 3.288(9) 2_757
H(51) H(48) 2.701(8) 2_757
H(51) H(51) 3.001(6) 2_657
H(51) H(62) 2.523 2_657
H(51) H(63) 3.032 2_657
H(51) H(64) 3.084 2_657
H(52) C(28) 3.239(8) 1_455
H(52) C(37) 3.531(8) 2_667
H(52) H(36) 2.318(8) 1_455
H(52) H(39) 3.188(8) 2_767
H(52) H(47) 3.382(7) 1_455
H(52) H(53) 3.040(7) 2_667
H(52) H(55) 3.301(7) 2_667
H(52) H(63) 3.207 2_657
H(53) C(23) 3.088(6) 1_455
H(53) C(24) 3.312(7) 1_455
H(53) C(27) 3.539(6) 1_455
H(53) C(28) 3.303(7) 1_455
H(53) C(36) 3.449(8) 2_667
H(53) H(35) 3.486(8) 1_455
H(53) H(36) 2.834(7) 1_455
H(53) H(36) 3.595(7) 2_767
H(53) H(39) 3.129(8) 1_455
H(53) H(52) 3.040(7) 2_667
H(54) C(28) 2.952(7) 2_767
H(54) H(35) 2.873(7) 2_767
H(54) H(36) 2.681(7) 2_767
H(54) H(37) 2.801(7) 2_767
H(54) H(49) 3.268(7) 1_565
H(55) C(44) 3.357(8) 1_565
H(55) H(36) 3.219(7) 2_767
H(55) H(49) 3.366(7) 1_565
H(55) H(52) 3.301(7) 2_667
H(55) H(61) 2.808(6) 1_565
H(55) H(63) 2.429 1_565
H(56) H(13) 3.346(8) 1_565
H(56) H(49) 3.214(7) 1_565
H(56) H(61) 3.065(7) 1_565
H(57) C(8) 3.137(8) 1_565
H(57) C(30) 3.472(7) 1_455
H(57) H(9) 2.514(8) 1_565
H(57) H(10) 2.909(8) 1_565
H(57) H(13) 3.445(8) 1_565
H(57) H(25) 3.558(7) .
H(57) H(27) 3.066(8) .
H(57) H(42) 2.664(7) 1_455
H(57) H(63) 3.278 1_565
H(58) C(23) 3.540(6) 1_455
H(58) C(24) 2.998(7) 1_455
H(58) C(25) 2.813(6) 1_455
H(58) C(26) 3.281(6) 1_455
H(58) C(29) 3.390(8) 1_455
H(58) C(30) 3.148(7) 1_455
H(58) H(38) 3.423(8) 1_455
H(58) H(39) 3.133(9) 1_455
H(58) H(41) 3.550(7) 1_455
H(58) H(42) 2.640(8) 1_455
H(59) C(19) 3.371(8) .
H(59) C(25) 3.379(7) 1_455
H(59) C(26) 3.559(6) 1_455
H(59) C(30) 3.320(8) 1_455
H(59) H(1) 3.590 .
H(59) H(2) 3.278 .
H(59) H(25) 3.104(8) .
H(59) H(27) 2.784(8) .
H(59) H(41) 3.307(7) 1_455
H(59) H(42) 2.845(8) 1_455
H(59) H(45) 2.997(7) 1_455
H(60) C(9) 3.303(8) .
H(60) C(20) 3.304(7) .
H(60) H(2) 3.520 .
H(60) H(9) 3.068(6) .
H(60) H(14) 2.387(8) .
H(60) H(28) 2.404(7) .
H(61) C(40) 3.356(7) 1_545
H(61) H(9) 3.396(7) .
H(61) H(14) 3.247(8) .
H(61) H(55) 2.808(6) 1_545
H(61) H(56) 3.065(7) 1_545
H(62) C(35) 3.407 2_657
H(62) H(48) 2.951 1_455
H(62) H(51) 2.523 2_657
H(63) C(40) 3.359 1_545
H(63) H(9) 3.359 .
H(63) H(38) 3.577 1_445
H(63) H(39) 3.225 1_445
H(63) H(51) 3.032 2_657
H(63) H(52) 3.207 2_657
H(63) H(55) 2.429 1_545
H(63) H(57) 3.278 1_545
H(64) C(29) 3.291 1_445
H(64) H(9) 3.338 .
H(64) H(11) 3.220 .
H(64) H(38) 2.752 1_445
H(64) H(39) 2.980 1_445
H(64) H(44) 3.066 1_455
H(64) H(45) 3.423 1_455
H(64) H(48) 2.891 1_455
H(64) H(51) 3.084 2_657
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
N(1) Ir(1) C(1) C(2) -41.2
N(1) Ir(1) C(1) C(5) -158.7
N(1) Ir(1) C(1) C(6) 81.2
C(1) Ir(1) N(1) C(17) -65.2
N(1) Ir(1) C(2) C(1) 152.4
N(1) Ir(1) C(2) C(3) -89.7
N(1) Ir(1) C(2) C(7) 32.2
C(2) Ir(1) N(1) C(17) -89.9
N(1) Ir(1) C(3) C(2) 100.1
N(1) Ir(1) C(3) C(4) -142.3
N(1) Ir(1) C(3) C(8) -18.7
C(3) Ir(1) N(1) C(17) -128.9
N(1) Ir(1) C(4) C(3) 50.3
N(1) Ir(1) C(4) C(5) 170.5
N(1) Ir(1) C(4) C(9) -72.2
C(4) Ir(1) N(1) C(17) -156.7
N(1) Ir(1) C(5) C(1) 83.3
N(1) Ir(1) C(5) C(4) -31.3
N(1) Ir(1) C(5) C(10) -155.6
C(5) Ir(1) N(1) C(17) -132.2
N(1) Ir(1) C(11) C(12) 167.8
N(1) Ir(1) C(11) C(16) -11.5
C(11) Ir(1) N(1) C(17) 24.0
N(1) Ir(1) C(20) C(21) -41.6
C(20) Ir(1) N(1) C(17) 114.5
C(1) Ir(1) C(2) C(3) 117.9
C(1) Ir(1) C(2) C(7) -120.2
C(2) Ir(1) C(1) C(5) -117.4
C(2) Ir(1) C(1) C(6) 122.5
C(1) Ir(1) C(3) C(2) -37.2
C(1) Ir(1) C(3) C(4) 80.4
C(1) Ir(1) C(3) C(8) -156.1
C(3) Ir(1) C(1) C(2) 37.4
C(3) Ir(1) C(1) C(5) -80.0
C(3) Ir(1) C(1) C(6) 159.9
C(1) Ir(1) C(4) C(3) -80.6
C(1) Ir(1) C(4) C(5) 39.6
C(1) Ir(1) C(4) C(9) 157.0
C(4) Ir(1) C(1) C(2) 78.4
C(4) Ir(1) C(1) C(5) -39.0
C(4) Ir(1) C(1) C(6) -159.1
C(1) Ir(1) C(5) C(4) -114.7
C(1) Ir(1) C(5) C(10) 121.1
C(5) Ir(1) C(1) C(2) 117.4
C(5) Ir(1) C(1) C(6) -120.1
C(1) Ir(1) C(11) C(12) -55.2
C(1) Ir(1) C(11) C(16) 125.5
C(11) Ir(1) C(1) C(2) -122.7
C(11) Ir(1) C(1) C(5) 119.8
C(11) Ir(1) C(1) C(6) -0.3
C(1) Ir(1) C(20) C(21) 138.0
C(20) Ir(1) C(1) C(2) 139.3
C(20) Ir(1) C(1) C(5) 21.9
C(20) Ir(1) C(1) C(6) -98.2
C(2) Ir(1) C(3) C(4) 117.5
C(2) Ir(1) C(3) C(8) -118.9
C(3) Ir(1) C(2) C(1) -117.9
C(3) Ir(1) C(2) C(7) 121.9
C(2) Ir(1) C(4) C(3) -38.0
C(2) Ir(1) C(4) C(5) 82.2
C(2) Ir(1) C(4) C(9) -160.5
C(4) Ir(1) C(2) C(1) -81.4
C(4) Ir(1) C(2) C(3) 36.5
C(4) Ir(1) C(2) C(7) 158.4
C(2) Ir(1) C(5) C(1) 37.1
C(2) Ir(1) C(5) C(4) -77.5
C(2) Ir(1) C(5) C(10) 158.3
C(5) Ir(1) C(2) C(1) -38.3
C(5) Ir(1) C(2) C(3) 79.6
C(5) Ir(1) C(2) C(7) -158.5
C(2) Ir(1) C(11) C(12) -90.0
C(2) Ir(1) C(11) C(16) 90.7
C(11) Ir(1) C(2) C(1) 67.9
C(11) Ir(1) C(2) C(3) -174.3
C(11) Ir(1) C(2) C(7) -52.4
C(2) Ir(1) C(20) C(21) -161.2
C(20) Ir(1) C(2) C(1) -92.1
C(20) Ir(1) C(2) C(3) 25.7
C(20) Ir(1) C(2) C(7) 147.6
C(3) Ir(1) C(4) C(5) 120.2
C(3) Ir(1) C(4) C(9) -122.5
C(4) Ir(1) C(3) C(2) -117.5
C(4) Ir(1) C(3) C(8) 123.6
C(3) Ir(1) C(5) C(1) 79.7
C(3) Ir(1) C(5) C(4) -35.0
C(3) Ir(1) C(5) C(10) -159.2
C(5) Ir(1) C(3) C(2) -80.8
C(5) Ir(1) C(3) C(4) 36.7
C(5) Ir(1) C(3) C(8) 160.3
C(3) Ir(1) C(11) C(12) -97.9
C(3) Ir(1) C(11) C(16) 82.8
C(11) Ir(1) C(3) C(2) 11.6
C(11) Ir(1) C(3) C(4) 129.1
C(11) Ir(1) C(3) C(8) -107.3
C(3) Ir(1) C(20) C(21) -143.8
C(20) Ir(1) C(3) C(2) -167.2
C(20) Ir(1) C(3) C(4) -49.6
C(20) Ir(1) C(3) C(8) 73.9
C(4) Ir(1) C(5) C(1) 114.7
C(4) Ir(1) C(5) C(10) -124.2
C(5) Ir(1) C(4) C(3) -120.2
C(5) Ir(1) C(4) C(9) 117.4
C(4) Ir(1) C(11) C(12) -10.9
C(4) Ir(1) C(11) C(16) 169.8
C(11) Ir(1) C(4) C(3) -131.3
C(11) Ir(1) C(4) C(5) -11.1
C(11) Ir(1) C(4) C(9) 106.2
C(4) Ir(1) C(20) C(21) -170.7
C(20) Ir(1) C(4) C(3) 137.1
C(20) Ir(1) C(4) C(5) -102.7
C(20) Ir(1) C(4) C(9) 14.6
C(5) Ir(1) C(11) C(12) -18.5
C(5) Ir(1) C(11) C(16) 162.2
C(11) Ir(1) C(5) C(1) -71.0
C(11) Ir(1) C(5) C(4) 174.4
C(11) Ir(1) C(5) C(10) 50.2
C(5) Ir(1) C(20) C(21) 151.6
C(20) Ir(1) C(5) C(1) -164.7
C(20) Ir(1) C(5) C(4) 80.6
C(20) Ir(1) C(5) C(10) -43.6
C(11) Ir(1) C(20) C(21) 36.7
C(20) Ir(1) C(11) C(12) 81.0
C(20) Ir(1) C(11) C(16) -98.3
N(2) Ir(2) C(23) C(24) -40.5
N(2) Ir(2) C(23) C(27) -158.7
N(2) Ir(2) C(23) C(28) 81.2
C(23) Ir(2) N(2) C(39) -64.2
N(2) Ir(2) C(24) C(23) 153.1
N(2) Ir(2) C(24) C(25) -89.9
N(2) Ir(2) C(24) C(29) 32.3
C(24) Ir(2) N(2) C(39) -88.7
N(2) Ir(2) C(25) C(24) 100.1
N(2) Ir(2) C(25) C(26) -141.0
N(2) Ir(2) C(25) C(30) -18.7
C(25) Ir(2) N(2) C(39) -127.7
N(2) Ir(2) C(26) C(25) 52.0
N(2) Ir(2) C(26) C(27) 170.8
N(2) Ir(2) C(26) C(31) -70.4
C(26) Ir(2) N(2) C(39) -156.5
N(2) Ir(2) C(27) C(23) 84.5
N(2) Ir(2) C(27) C(26) -30.7
N(2) Ir(2) C(27) C(32) -153.6
C(27) Ir(2) N(2) C(39) -132.4
N(2) Ir(2) C(33) C(34) 167.1
N(2) Ir(2) C(33) C(38) -11.2
C(33) Ir(2) N(2) C(39) 24.9
N(2) Ir(2) C(42) C(43) -42.4
C(42) Ir(2) N(2) C(39) 115.9
C(23) Ir(2) C(24) C(25) 117.0
C(23) Ir(2) C(24) C(29) -120.8
C(24) Ir(2) C(23) C(27) -118.2
C(24) Ir(2) C(23) C(28) 121.7
C(23) Ir(2) C(25) C(24) -37.7
C(23) Ir(2) C(25) C(26) 81.2
C(23) Ir(2) C(25) C(30) -156.5
C(25) Ir(2) C(23) C(24) 37.9
C(25) Ir(2) C(23) C(27) -80.3
C(25) Ir(2) C(23) C(28) 159.6
C(23) Ir(2) C(26) C(25) -79.6
C(23) Ir(2) C(26) C(27) 39.1
C(23) Ir(2) C(26) C(31) 158.0
C(26) Ir(2) C(23) C(24) 79.1
C(26) Ir(2) C(23) C(27) -39.1
C(26) Ir(2) C(23) C(28) -159.2
C(23) Ir(2) C(27) C(26) -115.2
C(23) Ir(2) C(27) C(32) 121.9
C(27) Ir(2) C(23) C(24) 118.2
C(27) Ir(2) C(23) C(28) -120.1
C(23) Ir(2) C(33) C(34) -55.5
C(23) Ir(2) C(33) C(38) 126.1
C(33) Ir(2) C(23) C(24) -121.9
C(33) Ir(2) C(23) C(27) 119.9
C(33) Ir(2) C(23) C(28) -0.2
C(23) Ir(2) C(42) C(43) 137.7
C(42) Ir(2) C(23) C(24) 139.3
C(42) Ir(2) C(23) C(27) 21.1
C(42) Ir(2) C(23) C(28) -99.0
C(24) Ir(2) C(25) C(26) 118.9
C(24) Ir(2) C(25) C(30) -118.8
C(25) Ir(2) C(24) C(23) -117.0
C(25) Ir(2) C(24) C(29) 122.2
C(24) Ir(2) C(26) C(25) -37.2
C(24) Ir(2) C(26) C(27) 81.6
C(24) Ir(2) C(26) C(31) -159.6
C(26) Ir(2) C(24) C(23) -81.1
C(26) Ir(2) C(24) C(25) 36.0
C(26) Ir(2) C(24) C(29) 158.1
C(24) Ir(2) C(27) C(23) 36.8
C(24) Ir(2) C(27) C(26) -78.3
C(24) Ir(2) C(27) C(32) 158.7
C(27) Ir(2) C(24) C(23) -37.7
C(27) Ir(2) C(24) C(25) 79.3
C(27) Ir(2) C(24) C(29) -158.5
C(24) Ir(2) C(33) C(34) -90.8
C(24) Ir(2) C(33) C(38) 90.9
C(33) Ir(2) C(24) C(23) 68.8
C(33) Ir(2) C(24) C(25) -174.2
C(33) Ir(2) C(24) C(29) -52.0
C(24) Ir(2) C(42) C(43) -161.6
C(42) Ir(2) C(24) C(23) -92.0
C(42) Ir(2) C(24) C(25) 25.1
C(42) Ir(2) C(24) C(29) 147.3
C(25) Ir(2) C(26) C(27) 118.7
C(25) Ir(2) C(26) C(31) -122.4
C(26) Ir(2) C(25) C(24) -118.9
C(26) Ir(2) C(25) C(30) 122.3
C(25) Ir(2) C(27) C(23) 79.3
C(25) Ir(2) C(27) C(26) -35.9
C(25) Ir(2) C(27) C(32) -158.8
C(27) Ir(2) C(25) C(24) -81.2
C(27) Ir(2) C(25) C(26) 37.7
C(27) Ir(2) C(25) C(30) 160.0
C(25) Ir(2) C(33) C(34) -98.7
C(25) Ir(2) C(33) C(38) 83.0
C(33) Ir(2) C(25) C(24) 11.7
C(33) Ir(2) C(25) C(26) 130.6
C(33) Ir(2) C(25) C(30) -107.1
C(25) Ir(2) C(42) C(43) -144.6
C(42) Ir(2) C(25) C(24) -167.5
C(42) Ir(2) C(25) C(26) -48.5
C(42) Ir(2) C(25) C(30) 73.7
C(26) Ir(2) C(27) C(23) 115.2
C(26) Ir(2) C(27) C(32) -122.9
C(27) Ir(2) C(26) C(25) -118.7
C(27) Ir(2) C(26) C(31) 118.9
C(26) Ir(2) C(33) C(34) -10.4
C(26) Ir(2) C(33) C(38) 171.3
C(33) Ir(2) C(26) C(25) -131.1
C(33) Ir(2) C(26) C(27) -12.4
C(33) Ir(2) C(26) C(31) 106.5
C(26) Ir(2) C(42) C(43) -171.2
C(42) Ir(2) C(26) C(25) 137.9
C(42) Ir(2) C(26) C(27) -103.4
C(42) Ir(2) C(26) C(31) 15.5
C(27) Ir(2) C(33) C(34) -18.9
C(27) Ir(2) C(33) C(38) 162.8
C(33) Ir(2) C(27) C(23) -71.0
C(33) Ir(2) C(27) C(26) 173.8
C(33) Ir(2) C(27) C(32) 50.9
C(27) Ir(2) C(42) C(43) 150.9
C(42) Ir(2) C(27) C(23) -165.2
C(42) Ir(2) C(27) C(26) 79.6
C(42) Ir(2) C(27) C(32) -43.3
C(33) Ir(2) C(42) C(43) 35.7
C(42) Ir(2) C(33) C(34) 80.6
C(42) Ir(2) C(33) C(38) -97.7
Ir(1) N(1) C(17) C(16) -30.6
Ir(1) N(1) C(17) C(18) 85.6
Ir(1) N(1) C(17) C(19) -154.6
Ir(2) N(2) C(39) C(38) -32.5
Ir(2) N(2) C(39) C(40) 85.3
Ir(2) N(2) C(39) C(41) -154.3
Ir(1) C(1) C(2) C(3) -62.7
Ir(1) C(1) C(2) C(7) 127.4
Ir(1) C(1) C(5) C(4) 66.1
Ir(1) C(1) C(5) C(10) -125.8
C(2) C(1) C(5) Ir(1) -61.9
C(2) C(1) C(5) C(4) 4.2
C(2) C(1) C(5) C(10) 172.3
C(5) C(1) C(2) Ir(1) 60.3
C(5) C(1) C(2) C(3) -2.4
C(5) C(1) C(2) C(7) -172.3
C(6) C(1) C(2) Ir(1) -123.5
C(6) C(1) C(2) C(3) 173.8
C(6) C(1) C(2) C(7) 3.9
C(6) C(1) C(5) Ir(1) 121.9
C(6) C(1) C(5) C(4) -172.0
C(6) C(1) C(5) C(10) -4.0
Ir(1) C(2) C(3) C(4) -62.1
Ir(1) C(2) C(3) C(8) 120.6
C(1) C(2) C(3) Ir(1) 61.7
C(1) C(2) C(3) C(4) -0.4
C(1) C(2) C(3) C(8) -177.8
C(7) C(2) C(3) Ir(1) -128.4
C(7) C(2) C(3) C(4) 169.5
C(7) C(2) C(3) C(8) -7.9
Ir(1) C(3) C(4) C(5) -57.8
Ir(1) C(3) C(4) C(9) 122.6
C(2) C(3) C(4) Ir(1) 60.9
C(2) C(3) C(4) C(5) 3.1
C(2) C(3) C(4) C(9) -176.5
C(8) C(3) C(4) Ir(1) -121.9
C(8) C(3) C(4) C(5) -179.7
C(8) C(3) C(4) C(9) 0.7
Ir(1) C(4) C(5) C(1) -64.9
Ir(1) C(4) C(5) C(10) 127.3
C(3) C(4) C(5) Ir(1) 60.3
C(3) C(4) C(5) C(1) -4.6
C(3) C(4) C(5) C(10) -172.4
C(9) C(4) C(5) Ir(1) -120.1
C(9) C(4) C(5) C(1) 175.1
C(9) C(4) C(5) C(10) 7.2
Ir(1) C(11) C(12) C(13) -178.3
Ir(1) C(11) C(16) C(15) 178.1
Ir(1) C(11) C(16) C(17) -3.0
C(12) C(11) C(16) C(15) -1.3
C(12) C(11) C(16) C(17) 177.6
C(16) C(11) C(12) C(13) 1.0
C(11) C(12) C(13) C(14) -0.5
C(12) C(13) C(14) C(15) 0.2
C(13) C(14) C(15) C(16) -0.5
C(14) C(15) C(16) C(11) 1.0
C(14) C(15) C(16) C(17) -177.8
C(11) C(16) C(17) N(1) 21.7
C(11) C(16) C(17) C(18) -94.0
C(11) C(16) C(17) C(19) 141.7
C(15) C(16) C(17) N(1) -159.4
C(15) C(16) C(17) C(18) 84.9
C(15) C(16) C(17) C(19) -39.4
Ir(1) C(20) C(21) O(1) 78.4
Ir(1) C(20) C(21) C(22) -100.1
Ir(2) C(23) C(24) C(25) -62.6
Ir(2) C(23) C(24) C(29) 127.3
Ir(2) C(23) C(27) C(26) 65.6
Ir(2) C(23) C(27) C(32) -125.8
C(24) C(23) C(27) Ir(2) -62.2
C(24) C(23) C(27) C(26) 3.4
C(24) C(23) C(27) C(32) 172.0
C(27) C(23) C(24) Ir(2) 60.7
C(27) C(23) C(24) C(25) -1.9
C(27) C(23) C(24) C(29) -172.0
C(28) C(23) C(24) Ir(2) -123.9
C(28) C(23) C(24) C(25) 173.5
C(28) C(23) C(24) C(29) 3.4
C(28) C(23) C(27) Ir(2) 122.3
C(28) C(23) C(27) C(26) -172.1
C(28) C(23) C(27) C(32) -3.5
Ir(2) C(24) C(25) C(26) -61.6
Ir(2) C(24) C(25) C(30) 121.3
C(23) C(24) C(25) Ir(2) 61.4
C(23) C(24) C(25) C(26) -0.3
C(23) C(24) C(25) C(30) -177.3
C(29) C(24) C(25) Ir(2) -128.5
C(29) C(24) C(25) C(26) 169.8
C(29) C(24) C(25) C(30) -7.2
Ir(2) C(25) C(26) C(27) -58.2
Ir(2) C(25) C(26) C(31) 123.7
C(24) C(25) C(26) Ir(2) 60.5
C(24) C(25) C(26) C(27) 2.3
C(24) C(25) C(26) C(31) -175.8
C(30) C(25) C(26) Ir(2) -122.5
C(30) C(25) C(26) C(27) 179.3
C(30) C(25) C(26) C(31) 1.2
Ir(2) C(26) C(27) C(23) -64.1
Ir(2) C(26) C(27) C(32) 127.2
C(25) C(26) C(27) Ir(2) 60.6
C(25) C(26) C(27) C(23) -3.5
C(25) C(26) C(27) C(32) -172.2
C(31) C(26) C(27) Ir(2) -121.3
C(31) C(26) C(27) C(23) 174.6
C(31) C(26) C(27) C(32) 5.9
Ir(2) C(33) C(34) C(35) -178.1
Ir(2) C(33) C(38) C(37) 177.9
Ir(2) C(33) C(38) C(39) -4.6
C(34) C(33) C(38) C(37) -0.5
C(34) C(33) C(38) C(39) 177.0
C(38) C(33) C(34) C(35) 0.2
C(33) C(34) C(35) C(36) 0.4
C(34) C(35) C(36) C(37) -0.6
C(35) C(36) C(37) C(38) 0.3
C(36) C(37) C(38) C(33) 0.3
C(36) C(37) C(38) C(39) -177.0
C(33) C(38) C(39) N(2) 24.0
C(33) C(38) C(39) C(40) -93.8
C(33) C(38) C(39) C(41) 141.6
C(37) C(38) C(39) N(2) -158.5
C(37) C(38) C(39) C(40) 83.6
C(37) C(38) C(39) C(41) -41.0
Ir(2) C(42) C(43) O(2) 79.4
Ir(2) C(42) C(43) C(44) -100.5
