#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/13/4071356.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_4071356
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_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C30 H33 Cl3 Ir N '
_chemical_formula_sum            'C30 H33 Cl3 Ir N'
_chemical_formula_weight         706.18
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.557(4)
_cell_length_b                   11.913(4)
_cell_length_c                   20.310(7)
_cell_measurement_reflns_used    9407
_cell_measurement_temperature    193.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2796.3(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    SIR2002
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.991
_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  0.062
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22358
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    5.094
_exptl_absorpt_correction_T_max  0.601
_exptl_absorpt_correction_T_min  0.505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1392.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         15.00
_refine_diff_density_min         -8.80
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  2725 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.031(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     333
_refine_ls_number_reflns         22303
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.8050σ(Fo²)]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1037
_reflns_number_gt                17755
_reflns_number_total             6291
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            om800124f-file003.cif
_cod_data_source_block           '__C5Me5IrNH2CPh2C6H4Cl'
_cod_original_cell_volume        2796.3(16)
_cod_original_formula_sum        'C30 H33 Cl3 Ir N '
_cod_database_code               4071356
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,-Z
3 -X,1/2+Y,1/2-Z
4 1/2-X,-Y,1/2+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 0.49879(2) 0.359570(10) 0.458010(10) 0.01669(3) Uani 1.00 1 d .
Cl(1) Cl 0.43293(10) 0.24059(9) 0.54746(6) 0.0289(2) Uani 1.00 1 d .
Cl(2) Cl 0.54539(17) 0.0168(2) 0.73619(12) 0.0975(7) Uiso 1.00 1 d .
Cl(3) Cl 0.4845(2) -0.13000(19) 0.62828(13) 0.1138(7) Uiso 1.00 1 d .
N(1) N 0.6031(2) 0.2173(2) 0.43386(17) 0.0177(9) Uani 1.00 1 d .
C(1) C 0.6217(4) 0.4988(3) 0.4874(2) 0.0242(12) Uani 1.00 1 d .
C(2) C 0.5150(5) 0.5159(3) 0.5185(2) 0.0238(11) Uani 1.00 1 d .
C(3) C 0.4238(4) 0.5247(3) 0.4693(2) 0.0282(13) Uani 1.00 1 d .
C(4) C 0.4792(4) 0.5151(3) 0.4064(2) 0.0230(12) Uani 1.00 1 d .
C(5) C 0.6009(3) 0.4934(3) 0.4174(2) 0.0225(11) Uani 1.00 1 d .
C(6) C 0.7389(4) 0.4963(4) 0.5199(2) 0.0407(15) Uani 1.00 1 d .
C(7) C 0.4986(6) 0.5248(3) 0.59182(19) 0.0384(12) Uani 1.00 1 d .
C(8) C 0.3013(4) 0.5579(4) 0.4826(2) 0.0448(17) Uani 1.00 1 d .
C(9) C 0.4235(4) 0.5284(4) 0.3398(2) 0.0396(15) Uani 1.00 1 d .
C(10) C 0.6925(4) 0.4851(4) 0.3663(2) 0.0418(15) Uani 1.00 1 d .
C(11) C 0.3906(3) 0.2697(3) 0.3995(2) 0.0203(11) Uani 1.00 1 d .
C(12) C 0.2702(3) 0.2856(3) 0.3925(2) 0.0271(12) Uani 1.00 1 d .
C(13) C 0.2045(4) 0.2246(4) 0.3502(2) 0.0321(13) Uani 1.00 1 d .
C(14) C 0.2553(3) 0.1392(4) 0.3117(2) 0.0302(13) Uani 1.00 1 d .
C(15) C 0.3711(3) 0.1172(3) 0.3193(2) 0.0251(12) Uani 1.00 1 d .
C(16) C 0.4384(4) 0.1809(3) 0.3624(2) 0.0189(12) Uani 1.00 1 d .
C(17) C 0.5669(4) 0.1596(3) 0.3707(2) 0.0162(11) Uani 1.00 1 d .
C(18) C 0.6376(3) 0.2131(3) 0.31425(19) 0.0180(10) Uani 1.00 1 d .
C(19) C 0.5847(4) 0.2695(3) 0.2620(2) 0.0257(12) Uani 1.00 1 d .
C(20) C 0.6500(4) 0.3167(4) 0.2127(2) 0.0338(13) Uani 1.00 1 d .
C(21) C 0.7696(4) 0.3129(4) 0.2138(2) 0.0341(14) Uani 1.00 1 d .
C(22) C 0.8217(4) 0.2569(4) 0.2658(2) 0.0332(13) Uani 1.00 1 d .
C(23) C 0.7587(3) 0.2082(4) 0.3160(2) 0.0236(12) Uani 1.00 1 d .
C(24) C 0.5901(3) 0.0320(3) 0.3766(2) 0.0203(10) Uani 1.00 1 d .
C(25) C 0.6553(3) -0.0303(3) 0.3333(2) 0.0268(12) Uani 1.00 1 d .
C(26) C 0.6661(4) -0.1473(4) 0.3419(2) 0.0369(14) Uani 1.00 1 d .
C(27) C 0.6158(4) -0.1991(4) 0.3942(2) 0.0394(15) Uani 1.00 1 d .
C(28) C 0.5490(4) -0.1381(4) 0.4380(2) 0.0349(13) Uani 1.00 1 d .
C(29) C 0.5359(3) -0.0233(3) 0.4303(2) 0.0237(11) Uani 1.00 1 d .
C(30) C 0.5236(8) 0.0065(8) 0.6524(4) 0.119(3) Uiso 1.00 1 d .
H(1) H 0.7307 0.4982 0.5664 0.049 Uiso 1.00 1 c R
H(2) H 0.7822 0.5596 0.5058 0.049 Uiso 1.00 1 c R
H(3) H 0.7781 0.4295 0.5074 0.049 Uiso 1.00 1 c R
H(4) H 0.4196 0.5416 0.6002 0.046 Uiso 1.00 1 c R
H(5) H 0.5459 0.5828 0.6092 0.046 Uiso 1.00 1 c R
H(6) H 0.5182 0.4556 0.6122 0.046 Uiso 1.00 1 c R
H(7) H 0.2604 0.5672 0.4423 0.054 Uiso 1.00 1 c R
H(8) H 0.3014 0.6267 0.5062 0.054 Uiso 1.00 1 c R
H(9) H 0.2646 0.5015 0.5082 0.054 Uiso 1.00 1 c R
H(10) H 0.4801 0.5208 0.3061 0.048 Uiso 1.00 1 c R
H(11) H 0.3890 0.6007 0.3370 0.048 Uiso 1.00 1 c R
H(12) H 0.3656 0.4725 0.3342 0.048 Uiso 1.00 1 c R
H(13) H 0.7652 0.4731 0.3870 0.051 Uiso 1.00 1 c R
H(14) H 0.6951 0.5528 0.3416 0.050 Uiso 1.00 1 c R
H(15) H 0.6759 0.4241 0.3377 0.050 Uiso 1.00 1 c R
H(16) H 0.2337 0.3408 0.4190 0.033 Uiso 1.00 1 c R
H(17) H 0.1239 0.2390 0.3466 0.039 Uiso 1.00 1 c R
H(18) H 0.2106 0.0978 0.2809 0.036 Uiso 1.00 1 c R
H(19) H 0.4067 0.0586 0.2948 0.030 Uiso 1.00 1 c R
H(20) H 0.5027 0.2746 0.2606 0.031 Uiso 1.00 1 c R
H(21) H 0.6124 0.3533 0.1771 0.041 Uiso 1.00 1 c R
H(22) H 0.8141 0.3473 0.1801 0.041 Uiso 1.00 1 c R
H(23) H 0.9037 0.2523 0.2671 0.040 Uiso 1.00 1 c R
H(24) H 0.7964 0.1705 0.3512 0.028 Uiso 1.00 1 c R
H(25) H 0.6932 0.0062 0.2978 0.032 Uiso 1.00 1 c R
H(26) H 0.7074 -0.1905 0.3104 0.044 Uiso 1.00 1 c R
H(27) H 0.6286 -0.2769 0.4016 0.047 Uiso 1.00 1 c R
H(28) H 0.5107 -0.1762 0.4728 0.042 Uiso 1.00 1 c R
H(29) H 0.4907 0.0181 0.4608 0.028 Uiso 1.00 1 c R
H(30) H 0.6808 0.2420 0.4288 0.021 Uiso 1.00 1 c R
H(31) H 0.5988 0.1651 0.4691 0.021 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)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -1.444 7.990
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
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
Cl(1) Ir(1) N(1) 83.43(9) yes
Cl(1) Ir(1) C(1) 115.28(12) yes
Cl(1) Ir(1) C(2) 95.83(11) yes
Cl(1) Ir(1) C(3) 109.06(14) yes
Cl(1) Ir(1) C(4) 147.03(12) yes
Cl(1) Ir(1) C(5) 153.30(12) yes
Cl(1) Ir(1) C(11) 86.39(12) yes
N(1) Ir(1) C(1) 106.72(14) yes
N(1) Ir(1) C(2) 137.59(16) yes
N(1) Ir(1) C(3) 166.45(15) yes
N(1) Ir(1) C(4) 129.31(15) yes
N(1) Ir(1) C(5) 100.97(14) yes
N(1) Ir(1) C(11) 78.16(14) yes
C(1) Ir(1) C(2) 36.20(18) yes
C(1) Ir(1) C(3) 63.69(17) yes
C(1) Ir(1) C(4) 64.00(17) yes
C(1) Ir(1) C(5) 38.11(17) yes
C(1) Ir(1) C(11) 158.01(17) yes
C(2) Ir(1) C(3) 38.60(18) yes
C(2) Ir(1) C(4) 63.75(15) yes
C(2) Ir(1) C(5) 63.09(16) yes
C(2) Ir(1) C(11) 144.24(18) yes
C(3) Ir(1) C(4) 38.92(18) yes
C(3) Ir(1) C(5) 65.52(17) yes
C(3) Ir(1) C(11) 107.16(17) yes
C(4) Ir(1) C(5) 39.45(17) yes
C(4) Ir(1) C(11) 96.00(16) yes
C(5) Ir(1) C(11) 120.32(17) yes
Ir(1) N(1) C(17) 113.5(2) yes
Ir(1) C(1) C(2) 70.9(2) yes
Ir(1) C(1) C(5) 66.6(2) yes
Ir(1) C(1) C(6) 131.7(3) yes
C(2) C(1) C(5) 107.7(4) yes
C(2) C(1) C(6) 126.7(4) yes
C(5) C(1) C(6) 125.4(4) yes
Ir(1) C(2) C(1) 72.9(2) yes
Ir(1) C(2) C(3) 67.8(2) yes
Ir(1) C(2) C(7) 126.2(2) yes
C(1) C(2) C(3) 109.8(3) yes
C(1) C(2) C(7) 124.5(4) yes
C(3) C(2) C(7) 125.6(5) yes
Ir(1) C(3) C(2) 73.6(2) yes
Ir(1) C(3) C(4) 69.8(2) yes
Ir(1) C(3) C(8) 129.8(3) yes
C(2) C(3) C(4) 106.4(4) yes
C(2) C(3) C(8) 125.5(4) yes
C(4) C(3) C(8) 127.2(4) yes
Ir(1) C(4) C(3) 71.3(2) yes
Ir(1) C(4) C(5) 70.6(2) yes
Ir(1) C(4) C(9) 125.2(3) yes
C(3) C(4) C(5) 108.1(3) yes
C(3) C(4) C(9) 126.9(4) yes
C(5) C(4) C(9) 124.9(4) yes
Ir(1) C(5) C(1) 75.3(2) yes
Ir(1) C(5) C(4) 70.0(2) yes
Ir(1) C(5) C(10) 127.6(3) yes
C(1) C(5) C(4) 107.8(3) yes
C(1) C(5) C(10) 124.9(4) yes
C(4) C(5) C(10) 126.6(4) yes
Ir(1) C(11) C(12) 126.5(3) yes
Ir(1) C(11) C(16) 117.8(3) yes
C(12) C(11) C(16) 115.7(3) yes
C(11) C(12) C(13) 122.9(4) yes
C(12) C(13) C(14) 120.2(4) yes
C(13) C(14) C(15) 118.8(4) yes
C(14) C(15) C(16) 120.7(4) yes
C(11) C(16) C(15) 121.6(4) yes
C(11) C(16) C(17) 116.7(4) yes
C(15) C(16) C(17) 121.6(4) yes
N(1) C(17) C(16) 106.8(3) yes
N(1) C(17) C(18) 107.2(3) yes
N(1) C(17) C(24) 109.4(3) yes
C(16) C(17) C(18) 111.5(3) yes
C(16) C(17) C(24) 110.0(3) yes
C(18) C(17) C(24) 111.7(3) yes
C(17) C(18) C(19) 122.0(3) yes
C(17) C(18) C(23) 119.5(3) yes
C(19) C(18) C(23) 118.5(3) yes
C(18) C(19) C(20) 120.6(4) yes
C(19) C(20) C(21) 121.6(4) yes
C(20) C(21) C(22) 117.5(4) yes
C(21) C(22) C(23) 122.4(4) yes
C(18) C(23) C(22) 119.4(4) yes
C(17) C(24) C(25) 125.1(4) yes
C(17) C(24) C(29) 116.0(3) yes
C(25) C(24) C(29) 118.9(3) yes
C(24) C(25) C(26) 120.1(4) yes
C(25) C(26) C(27) 120.6(4) yes
C(26) C(27) C(28) 120.1(4) yes
C(27) C(28) C(29) 120.6(4) yes
C(24) C(29) C(28) 119.7(4) yes
Cl(2) C(30) Cl(3) 112.3(5) yes
Ir(1) N(1) H(30) 108.2 no
Ir(1) N(1) H(31) 108.4 no
C(17) N(1) H(30) 108.1 no
C(17) N(1) H(31) 109.1 no
H(30) N(1) H(31) 109.5 no
C(1) C(6) H(1) 110.2(5) no
C(1) C(6) H(2) 109.0(5) no
C(1) C(6) H(3) 109.2(5) no
H(1) C(6) H(2) 109.5(7) no
H(1) C(6) H(3) 109.5(7) no
H(2) C(6) H(3) 109.5(6) no
C(2) C(7) H(4) 108.3(5) no
C(2) C(7) H(5) 110.2(5) no
C(2) C(7) H(6) 109.9(4) no
H(4) C(7) H(5) 109.5(6) no
H(4) C(7) H(6) 109.5(7) no
H(5) C(7) H(6) 109.5(7) no
C(3) C(8) H(7) 110.3(5) no
C(3) C(8) H(8) 108.6(5) no
C(3) C(8) H(9) 109.6(5) no
H(7) C(8) H(8) 109.5(7) no
H(7) C(8) H(9) 109.5(6) no
H(8) C(8) H(9) 109.5(7) no
C(4) C(9) H(10) 109.9(5) no
C(4) C(9) H(11) 109.1(5) no
C(4) C(9) H(12) 109.4(5) no
H(10) C(9) H(11) 109.5(6) no
H(10) C(9) H(12) 109.5(6) no
H(11) C(9) H(12) 109.5(6) no
C(5) C(10) H(13) 109.4(5) no
C(5) C(10) H(14) 109.6(5) no
C(5) C(10) H(15) 109.5(5) no
H(13) C(10) H(14) 109.5(6) no
H(13) C(10) H(15) 109.5(6) no
H(14) C(10) H(15) 109.5(7) no
C(11) C(12) H(16) 118.3(4) no
C(13) C(12) H(16) 118.7(4) no
C(12) C(13) H(17) 120.0(5) no
C(14) C(13) H(17) 119.8(5) no
C(13) C(14) H(18) 120.8(5) no
C(15) C(14) H(18) 120.3(5) no
C(14) C(15) H(19) 120.2(5) no
C(16) C(15) H(19) 119.1(5) no
C(18) C(19) H(20) 119.4(4) no
C(20) C(19) H(20) 120.0(5) no
C(19) C(20) H(21) 119.4(5) no
C(21) C(20) H(21) 119.0(5) no
C(20) C(21) H(22) 121.0(5) no
C(22) C(21) H(22) 121.4(5) no
C(21) C(22) H(23) 118.9(5) no
C(23) C(22) H(23) 118.8(5) no
C(18) C(23) H(24) 119.9(5) no
C(22) C(23) H(24) 120.8(5) no
C(24) C(25) H(25) 119.4(5) no
C(26) C(25) H(25) 120.5(5) no
C(25) C(26) H(26) 119.8(5) no
C(27) C(26) H(26) 119.7(6) no
C(26) C(27) H(27) 119.9(6) no
C(28) C(27) H(27) 120.0(6) no
C(27) C(28) H(28) 119.1(5) no
C(29) C(28) H(28) 120.3(5) no
C(24) C(29) H(29) 120.2(4) no
C(28) C(29) H(29) 120.0(5) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ir(1) Cl(1) 2.4267(11) yes
Ir(1) N(1) 2.137(3) yes
Ir(1) C(1) 2.264(4) yes
Ir(1) C(2) 2.238(3) yes
Ir(1) C(3) 2.161(4) yes
Ir(1) C(4) 2.141(4) yes
Ir(1) C(5) 2.148(4) yes
Ir(1) C(11) 2.031(4) yes
Cl(2) C(30) 1.724(9) yes
Cl(3) C(30) 1.757(10) yes
N(1) C(17) 1.514(6) yes
C(1) C(2) 1.399(7) yes
C(1) C(5) 1.445(6) yes
C(1) C(6) 1.506(6) yes
C(2) C(3) 1.456(7) yes
C(2) C(7) 1.506(5) yes
C(3) C(4) 1.433(6) yes
C(3) C(8) 1.495(6) yes
C(4) C(5) 1.447(6) yes
C(4) C(9) 1.507(6) yes
C(5) C(10) 1.485(6) yes
C(11) C(12) 1.411(5) yes
C(11) C(16) 1.411(6) yes
C(12) C(13) 1.358(6) yes
C(13) C(14) 1.411(7) yes
C(14) C(15) 1.373(6) yes
C(15) C(16) 1.396(6) yes
C(16) C(17) 1.516(6) yes
C(17) C(18) 1.545(6) yes
C(17) C(24) 1.549(6) yes
C(18) C(19) 1.398(5) yes
C(18) C(23) 1.401(5) yes
C(19) C(20) 1.374(6) yes
C(20) C(21) 1.383(7) yes
C(21) C(22) 1.386(7) yes
C(22) C(23) 1.382(6) yes
C(24) C(25) 1.376(6) yes
C(24) C(29) 1.420(6) yes
C(25) C(26) 1.410(7) yes
C(26) C(27) 1.360(7) yes
C(27) C(28) 1.383(7) yes
C(28) C(29) 1.385(6) yes
N(1) H(30) 0.950 no
N(1) H(31) 0.950 no
C(6) H(1) 0.950(8) no
C(6) H(2) 0.950(7) no
C(6) H(3) 0.950(7) no
C(7) H(4) 0.950(10) no
C(7) H(5) 0.950(7) no
C(7) H(6) 0.950(6) no
C(8) H(7) 0.950(7) no
C(8) H(8) 0.950(8) no
C(8) H(9) 0.950(7) no
C(9) H(10) 0.950(7) no
C(9) H(11) 0.950(7) no
C(9) H(12) 0.950(7) no
C(10) H(13) 0.950(7) no
C(10) H(14) 0.950(7) no
C(10) H(15) 0.950(7) no
C(12) H(16) 0.950(6) no
C(13) H(17) 0.950(6) no
C(14) H(18) 0.950(6) no
C(15) H(19) 0.950(6) no
C(19) H(20) 0.950(6) no
C(20) H(21) 0.950(6) no
C(21) H(22) 0.950(7) no
C(22) H(23) 0.950(6) no
C(23) H(24) 0.950(6) no
C(25) H(25) 0.950(6) no
C(26) H(26) 0.950(7) no
C(27) H(27) 0.950(6) no
C(28) H(28) 0.950(7) no
C(29) H(29) 0.950(6) no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
Ir(1) C(6) 3.454(4) .
Ir(1) C(7) 3.355(4) .
Ir(1) C(8) 3.323(5) .
Ir(1) C(9) 3.252(5) .
Ir(1) C(10) 3.274(5) .
Ir(1) C(12) 3.087(4) .
Ir(1) C(16) 2.964(4) .
Ir(1) C(17) 3.072(4) .
Cl(1) N(1) 3.044(3) .
Cl(1) C(2) 3.464(4) .
Cl(1) C(7) 3.585(4) .
Cl(1) C(11) 3.065(4) .
Cl(1) C(23) 3.481(4) 2_456
Cl(2) Cl(3) 2.891(3) .
Cl(2) C(7) 3.531(4) 3_646
Cl(3) Cl(2) 2.891(3) .
N(1) Cl(1) 3.044(3) .
N(1) C(1) 3.532(5) .
N(1) C(5) 3.306(5) .
N(1) C(11) 2.629(5) .
N(1) C(16) 2.432(5) .
N(1) C(18) 2.462(5) .
N(1) C(19) 3.552(5) .
N(1) C(23) 2.995(5) .
N(1) C(24) 2.500(5) .
N(1) C(29) 2.971(5) .
C(1) N(1) 3.532(5) .
C(1) C(3) 2.337(6) .
C(1) C(4) 2.337(6) .
C(1) C(7) 2.572(7) .
C(1) C(10) 2.598(7) .
C(2) Cl(1) 3.464(4) .
C(2) C(4) 2.314(5) .
C(2) C(5) 2.296(6) .
C(2) C(6) 2.598(7) .
C(2) C(8) 2.624(7) .
C(3) C(1) 2.337(6) .
C(3) C(5) 2.332(6) .
C(3) C(7) 2.635(6) .
C(3) C(9) 2.631(7) .
C(3) C(11) 3.374(6) .
C(4) C(1) 2.337(6) .
C(4) C(2) 2.314(5) .
C(4) C(8) 2.624(6) .
C(4) C(10) 2.620(6) .
C(4) C(11) 3.101(5) .
C(5) N(1) 3.306(5) .
C(5) C(2) 2.296(6) .
C(5) C(3) 2.332(6) .
C(5) C(6) 2.623(7) .
C(5) C(9) 2.620(6) .
C(6) Ir(1) 3.454(4) .
C(6) C(2) 2.598(7) .
C(6) C(5) 2.623(7) .
C(6) C(7) 3.156(8) .
C(6) C(10) 3.167(8) .
C(6) C(29) 3.593(6) 2_556
C(7) Ir(1) 3.355(4) .
C(7) Cl(1) 3.585(4) .
C(7) Cl(2) 3.531(4) 3_656
C(7) C(1) 2.572(7) .
C(7) C(3) 2.635(6) .
C(7) C(6) 3.156(8) .
C(7) C(8) 3.206(7) .
C(8) Ir(1) 3.323(5) .
C(8) C(2) 2.624(7) .
C(8) C(4) 2.624(6) .
C(8) C(7) 3.206(7) .
C(8) C(9) 3.245(7) .
C(8) C(28) 3.467(7) 2_456
C(8) C(29) 3.565(6) 2_456
C(9) Ir(1) 3.252(5) .
C(9) C(3) 2.631(7) .
C(9) C(5) 2.620(6) .
C(9) C(8) 3.245(7) .
C(9) C(10) 3.198(7) .
C(9) C(11) 3.335(6) .
C(9) C(12) 3.558(6) .
C(9) C(19) 3.539(6) 3_655
C(10) Ir(1) 3.274(5) .
C(10) C(1) 2.598(7) .
C(10) C(4) 2.620(6) .
C(10) C(6) 3.167(8) .
C(10) C(9) 3.198(7) .
C(10) C(18) 3.468(6) .
C(10) C(19) 3.556(6) .
C(10) C(23) 3.537(7) .
C(11) Cl(1) 3.065(4) .
C(11) N(1) 2.629(5) .
C(11) C(3) 3.374(6) .
C(11) C(4) 3.101(5) .
C(11) C(9) 3.335(6) .
C(11) C(13) 2.433(6) .
C(11) C(14) 2.835(6) .
C(11) C(15) 2.450(6) .
C(11) C(17) 2.493(6) .
C(11) C(18) 3.406(5) .
C(11) C(19) 3.582(6) .
C(12) Ir(1) 3.087(4) .
C(12) C(9) 3.558(6) .
C(12) C(14) 2.400(6) .
C(12) C(15) 2.756(6) .
C(12) C(16) 2.389(6) .
C(13) C(11) 2.433(6) .
C(13) C(15) 2.396(6) .
C(13) C(16) 2.765(6) .
C(14) C(11) 2.835(6) .
C(14) C(12) 2.400(6) .
C(14) C(16) 2.405(6) .
C(15) C(11) 2.450(6) .
C(15) C(12) 2.756(6) .
C(15) C(13) 2.396(6) .
C(15) C(17) 2.543(6) .
C(15) C(18) 3.286(6) .
C(15) C(19) 3.277(6) .
C(15) C(24) 2.965(5) .
C(15) C(29) 3.393(6) .
C(16) Ir(1) 2.964(4) .
C(16) N(1) 2.432(5) .
C(16) C(12) 2.389(6) .
C(16) C(13) 2.765(6) .
C(16) C(14) 2.405(6) .
C(16) C(18) 2.531(6) .
C(16) C(19) 2.852(6) .
C(16) C(24) 2.511(6) .
C(16) C(29) 3.014(6) .
C(17) Ir(1) 3.072(4) .
C(17) C(11) 2.493(6) .
C(17) C(15) 2.543(6) .
C(17) C(19) 2.575(6) .
C(17) C(23) 2.545(6) .
C(17) C(25) 2.596(6) .
C(17) C(29) 2.519(6) .
C(18) N(1) 2.462(5) .
C(18) C(10) 3.468(6) .
C(18) C(11) 3.406(5) .
C(18) C(15) 3.286(6) .
C(18) C(16) 2.531(6) .
C(18) C(20) 2.408(6) .
C(18) C(21) 2.811(6) .
C(18) C(22) 2.402(6) .
C(18) C(24) 2.561(5) .
C(18) C(25) 2.932(6) .
C(19) N(1) 3.552(5) .
C(19) C(9) 3.539(6) 3_645
C(19) C(10) 3.556(6) .
C(19) C(11) 3.582(6) .
C(19) C(15) 3.277(6) .
C(19) C(16) 2.852(6) .
C(19) C(17) 2.575(6) .
C(19) C(21) 2.407(6) .
C(19) C(22) 2.745(6) .
C(19) C(23) 2.404(6) .
C(20) C(18) 2.408(6) .
C(20) C(22) 2.367(7) .
C(20) C(23) 2.765(6) .
C(21) C(18) 2.811(6) .
C(21) C(19) 2.407(6) .
C(21) C(23) 2.425(7) .
C(22) C(18) 2.402(6) .
C(22) C(19) 2.745(6) .
C(22) C(20) 2.367(7) .
C(23) Cl(1) 3.481(4) 2_556
C(23) N(1) 2.995(5) .
C(23) C(10) 3.537(7) .
C(23) C(17) 2.545(6) .
C(23) C(19) 2.404(6) .
C(23) C(20) 2.765(6) .
C(23) C(21) 2.425(7) .
C(23) C(24) 3.117(6) .
C(23) C(25) 3.103(6) .
C(24) N(1) 2.500(5) .
C(24) C(15) 2.965(5) .
C(24) C(16) 2.511(6) .
C(24) C(18) 2.561(5) .
C(24) C(23) 3.117(6) .
C(24) C(26) 2.414(6) .
C(24) C(27) 2.792(6) .
C(24) C(28) 2.426(6) .
C(25) C(17) 2.596(6) .
C(25) C(18) 2.932(6) .
C(25) C(23) 3.103(6) .
C(25) C(27) 2.406(6) .
C(25) C(28) 2.771(7) .
C(25) C(29) 2.407(6) .
C(26) C(24) 2.414(6) .
C(26) C(28) 2.376(7) .
C(26) C(29) 2.769(6) .
C(27) C(24) 2.792(6) .
C(27) C(25) 2.406(6) .
C(27) C(29) 2.403(6) .
C(28) C(8) 3.467(7) 2_556
C(28) C(24) 2.426(6) .
C(28) C(25) 2.771(7) .
C(28) C(26) 2.376(7) .
C(29) N(1) 2.971(5) .
C(29) C(6) 3.593(6) 2_456
C(29) C(8) 3.565(6) 2_556
C(29) C(15) 3.393(6) .
C(29) C(16) 3.014(6) .
C(29) C(17) 2.519(6) .
C(29) C(25) 2.407(6) .
C(29) C(26) 2.769(6) .
C(29) C(27) 2.403(6) .
Ir(1) H(3) 3.481(4) .
Ir(1) H(6) 3.341(3) .
Ir(1) H(9) 3.351(5) .
Ir(1) H(12) 3.240(5) .
Ir(1) H(15) 3.278(5) .
Ir(1) H(16) 3.173(4) .
Ir(1) H(30) 2.595 .
Ir(1) H(31) 2.598 .
Cl(1) H(3) 2.924(5) 2_456
Cl(1) H(6) 3.043(4) .
Cl(1) H(13) 3.466(5) 2_456
Cl(1) H(17) 3.091(5) 2_556
Cl(1) H(24) 2.802(4) 2_456
Cl(1) H(29) 3.250(4) .
Cl(1) H(30) 2.961 2_456
Cl(1) H(31) 2.648 .
Cl(2) H(4) 3.360(4) 3_646
Cl(2) H(5) 3.405(4) 3_646
Cl(2) H(6) 3.249(4) 3_646
Cl(2) H(17) 3.481(5) 2_556
Cl(2) H(18) 3.382(5) 4_555
Cl(2) H(22) 3.558(5) 2_456
Cl(2) H(23) 3.201(5) 2_456
Cl(2) H(23) 3.320(5) 4_655
Cl(2) H(25) 3.281(4) 4_655
Cl(3) H(5) 3.515(5) 1_545
Cl(3) H(7) 3.576(5) 2_556
Cl(3) H(13) 3.164(5) 2_456
Cl(3) H(14) 3.522(5) 2_456
Cl(3) H(23) 3.426(5) 4_655
Cl(3) H(28) 3.220(6) .
N(1) H(3) 3.565(6) .
N(1) H(9) 3.415(6) 2_556
N(1) H(15) 3.254(6) .
N(1) H(16) 3.418(5) 2_556
N(1) H(24) 2.850(5) .
N(1) H(29) 2.760(5) .
C(1) H(1) 2.039(7) .
C(1) H(2) 2.026(6) .
C(1) H(3) 2.028(6) .
C(1) H(4) 3.311(7) .
C(1) H(5) 2.808(6) .
C(1) H(6) 2.849(6) .
C(1) H(13) 2.647(7) .
C(1) H(14) 3.147(7) .
C(1) H(15) 3.229(7) .
C(1) H(27) 3.192(6) 1_565
C(1) H(30) 3.353 .
C(2) H(1) 2.684(7) .
C(2) H(2) 3.142(7) .
C(2) H(3) 3.218(7) .
C(2) H(4) 2.017(6) .
C(2) H(5) 2.040(5) .
C(2) H(6) 2.035(5) .
C(2) H(7) 3.380(7) .
C(2) H(8) 2.811(7) .
C(2) H(9) 2.907(7) .
C(3) H(4) 2.667(6) .
C(3) H(5) 3.248(7) .
C(3) H(6) 3.208(6) .
C(3) H(7) 2.030(6) .
C(3) H(8) 2.011(7) .
C(3) H(9) 2.023(6) .
C(3) H(10) 3.377(7) .
C(3) H(11) 2.863(7) .
C(3) H(12) 2.891(7) .
C(3) H(16) 3.266(6) .
C(4) H(7) 2.704(6) .
C(4) H(8) 3.178(6) .
C(4) H(9) 3.234(6) .
C(4) H(10) 2.037(6) .
C(4) H(11) 2.027(6) .
C(4) H(12) 2.031(6) .
C(4) H(13) 3.366(6) .
C(4) H(14) 2.856(6) .
C(4) H(15) 2.878(6) .
C(4) H(16) 3.525(6) .
C(4) H(27) 3.021(6) 1_565
C(5) H(1) 3.379(7) .
C(5) H(2) 2.870(6) .
C(5) H(3) 2.849(6) .
C(5) H(10) 2.676(6) .
C(5) H(11) 3.208(6) .
C(5) H(12) 3.210(6) .
C(5) H(13) 2.011(6) .
C(5) H(14) 2.013(7) .
C(5) H(15) 2.012(7) .
C(5) H(27) 2.774(6) 1_565
C(5) H(30) 3.142 .
C(6) H(5) 3.054(7) .
C(6) H(6) 3.203(8) .
C(6) H(13) 2.730(8) .
C(6) H(29) 2.941(6) 2_556
C(7) H(1) 2.750(8) .
C(7) H(8) 3.114(7) .
C(7) H(9) 3.205(8) .
C(7) H(22) 3.197(7) 4_665
C(7) H(24) 3.494(7) 2_456
C(8) H(4) 2.760(7) .
C(8) H(11) 3.166(7) .
C(8) H(12) 3.265(7) .
C(8) H(16) 2.994(7) .
C(9) H(7) 2.847(7) .
C(9) H(14) 3.153(7) .
C(9) H(15) 3.171(7) .
C(9) H(16) 3.521(6) .
C(9) H(19) 3.385(6) 3_655
C(9) H(20) 3.545(6) .
C(9) H(25) 3.113(6) 3_655
C(9) H(27) 3.545(7) 1_565
C(10) H(2) 3.144(7) .
C(10) H(3) 3.103(7) .
C(10) H(10) 2.775(7) .
C(10) H(18) 3.463(7) 3_655
C(10) H(19) 3.577(7) 3_655
C(10) H(27) 3.015(7) 1_565
C(10) H(30) 3.165 .
C(11) H(3) 3.301(6) 2_456
C(11) H(12) 2.771(6) .
C(11) H(16) 2.041(5) .
C(11) H(17) 3.285(6) .
C(11) H(19) 3.297(6) .
C(11) H(20) 3.105(6) .
C(11) H(29) 3.445(6) .
C(11) H(30) 3.422 .
C(11) H(31) 3.057 .
C(12) H(1) 3.512(7) 2_456
C(12) H(3) 3.272(7) 2_456
C(12) H(7) 3.507(7) .
C(12) H(9) 3.486(7) .
C(12) H(12) 2.753(6) .
C(12) H(17) 2.009(6) .
C(12) H(18) 3.258(6) .
C(12) H(31) 3.488 2_456
C(13) H(1) 3.163(7) 2_456
C(13) H(3) 3.530(7) 2_456
C(13) H(6) 3.134(7) 2_456
C(13) H(12) 3.507(7) .
C(13) H(16) 1.997(6) .
C(13) H(18) 2.066(7) .
C(13) H(19) 3.261(6) .
C(13) H(26) 3.564(7) 3_655
C(14) H(1) 2.982(7) 2_456
C(14) H(6) 3.343(7) 2_456
C(14) H(14) 3.329(7) 3_645
C(14) H(16) 3.253(6) .
C(14) H(17) 2.055(6) .
C(14) H(19) 2.025(6) .
C(14) H(20) 3.443(6) .
C(14) H(22) 3.573(7) 3_645
C(14) H(26) 3.233(7) 3_655
C(15) H(1) 3.148(6) 2_456
C(15) H(10) 3.281(6) 3_645
C(15) H(14) 3.443(7) 3_645
C(15) H(17) 3.253(6) .
C(15) H(18) 2.026(6) .
C(15) H(20) 2.693(6) .
C(15) H(21) 3.151(6) 3_645
C(15) H(29) 3.401(6) .
C(16) H(1) 3.522(7) 2_456
C(16) H(3) 3.486(7) 2_456
C(16) H(16) 3.248(6) .
C(16) H(18) 3.264(6) .
C(16) H(19) 2.035(6) .
C(16) H(20) 2.466(6) .
C(16) H(29) 2.849(6) .
C(16) H(30) 3.193 .
C(16) H(31) 2.858 .
C(17) H(15) 3.458(6) .
C(17) H(19) 2.693(6) .
C(17) H(20) 2.726(6) .
C(17) H(24) 2.685(6) .
C(17) H(25) 2.768(6) .
C(17) H(29) 2.640(6) .
C(17) H(30) 2.022 .
C(17) H(31) 2.034 .
C(18) H(11) 3.366(6) 3_645
C(18) H(15) 2.597(6) .
C(18) H(19) 3.266(6) .
C(18) H(20) 2.039(6) .
C(18) H(21) 3.261(6) .
C(18) H(23) 3.255(6) .
C(18) H(24) 2.047(6) .
C(18) H(25) 2.568(6) .
C(18) H(30) 2.405 .
C(18) H(31) 3.229 .
C(19) H(10) 3.351(6) .
C(19) H(10) 3.354(6) 3_645
C(19) H(11) 2.860(6) 3_645
C(19) H(15) 2.621(6) .
C(19) H(19) 3.315(6) .
C(19) H(21) 2.018(6) .
C(19) H(22) 3.265(6) .
C(19) H(24) 3.266(6) .
C(19) H(25) 3.455(6) .
C(19) H(30) 3.581 .
C(20) H(11) 2.801(7) 3_645
C(20) H(15) 2.859(7) .
C(20) H(19) 2.959(6) 3_655
C(20) H(20) 2.024(6) .
C(20) H(22) 2.042(7) .
C(20) H(23) 3.226(7) .
C(21) H(5) 3.256(7) 4_664
C(21) H(11) 3.289(7) 3_645
C(21) H(15) 3.044(7) .
C(21) H(18) 3.404(7) 3_655
C(21) H(19) 3.571(6) 3_655
C(21) H(20) 3.260(6) .
C(21) H(21) 2.022(7) .
C(21) H(23) 2.024(7) .
C(21) H(24) 3.280(7) .
C(22) H(15) 2.990(7) .
C(22) H(21) 3.227(7) .
C(22) H(22) 2.048(7) .
C(22) H(24) 2.038(6) .
C(22) H(25) 3.398(6) .
C(23) H(13) 3.470(7) .
C(23) H(15) 2.779(6) .
C(23) H(20) 3.263(6) .
C(23) H(22) 3.283(7) .
C(23) H(23) 2.019(6) .
C(23) H(25) 2.550(6) .
C(23) H(30) 2.494 .
C(24) H(9) 3.113(6) 2_556
C(24) H(19) 2.712(6) .
C(24) H(21) 3.347(6) 3_645
C(24) H(24) 2.945(5) .
C(24) H(25) 2.019(6) .
C(24) H(26) 3.266(6) .
C(24) H(28) 3.288(6) .
C(24) H(29) 2.068(6) .
C(24) H(30) 2.912 .
C(24) H(31) 2.462 .
C(25) H(4) 3.343(8) 2_556
C(25) H(9) 3.475(7) 2_556
C(25) H(10) 3.292(6) 3_645
C(25) H(12) 3.411(7) 3_645
C(25) H(19) 3.160(6) .
C(25) H(20) 3.516(6) 3_645
C(25) H(21) 3.397(6) 3_645
C(25) H(24) 2.918(6) .
C(25) H(26) 2.054(6) .
C(25) H(27) 3.263(6) .
C(25) H(29) 3.266(6) .
C(26) H(4) 3.399(8) 2_556
C(26) H(8) 3.468(7) 2_556
C(26) H(14) 3.589(7) 1_545
C(26) H(20) 3.000(6) 3_645
C(26) H(21) 3.242(7) 3_645
C(26) H(25) 2.061(7) .
C(26) H(27) 2.010(7) .
C(26) H(28) 3.226(7) .
C(27) H(8) 3.072(7) 2_556
C(27) H(9) 3.525(7) 2_556
C(27) H(14) 3.273(7) 1_545
C(27) H(20) 3.443(7) 3_645
C(27) H(21) 3.073(7) 3_645
C(27) H(25) 3.260(7) .
C(27) H(26) 2.007(7) .
C(27) H(28) 2.023(7) .
C(27) H(29) 3.259(6) .
C(28) H(2) 3.419(6) 2_456
C(28) H(7) 3.549(7) 2_556
C(28) H(8) 3.132(6) 2_556
C(28) H(9) 3.170(7) 2_556
C(28) H(21) 2.992(7) 3_645
C(28) H(26) 3.233(7) .
C(28) H(27) 2.031(7) .
C(28) H(29) 2.034(6) .
C(29) H(1) 3.541(6) 2_456
C(29) H(2) 3.236(6) 2_456
C(29) H(3) 3.425(6) 2_456
C(29) H(8) 3.549(6) 2_556
C(29) H(9) 2.934(6) 2_556
C(29) H(19) 3.279(6) .
C(29) H(21) 3.140(6) 3_645
C(29) H(25) 3.267(6) .
C(29) H(27) 3.258(6) .
C(29) H(28) 2.036(6) .
C(29) H(30) 3.577 .
C(29) H(31) 2.488 .
C(30) H(7) 3.459(10) 2_556
C(30) H(13) 3.101(11) 2_456
C(30) H(16) 3.363(10) 2_556
C(30) H(17) 3.247(11) 2_556
C(30) H(23) 3.584(11) 2_456
H(1) C(1) 2.039(7) .
H(1) C(2) 2.684(7) .
H(1) C(5) 3.379(7) .
H(1) C(7) 2.750(8) .
H(1) C(12) 3.512(7) 2_556
H(1) C(13) 3.163(7) 2_556
H(1) C(14) 2.982(7) 2_556
H(1) C(15) 3.148(6) 2_556
H(1) C(16) 3.522(7) 2_556
H(1) C(29) 3.541(6) 2_556
H(1) H(2) 1.551(7) .
H(1) H(3) 1.551(7) .
H(1) H(5) 2.516(8) .
H(1) H(6) 2.675(8) .
H(1) H(17) 3.554(7) 2_556
H(1) H(18) 3.314(7) 2_556
H(1) H(19) 3.541(6) 2_556
H(1) H(21) 3.387(7) 4_665
H(1) H(22) 2.998(7) 4_665
H(1) H(29) 3.061(6) 2_556
H(2) C(1) 2.026(6) .
H(2) C(2) 3.142(7) .
H(2) C(5) 2.870(6) .
H(2) C(10) 3.144(7) .
H(2) C(28) 3.419(6) 2_556
H(2) C(29) 3.236(6) 2_556
H(2) H(1) 1.551(7) .
H(2) H(3) 1.551(7) .
H(2) H(5) 3.456(8) .
H(2) H(13) 2.631(7) .
H(2) H(14) 3.483(7) .
H(2) H(27) 3.380(7) 1_565
H(2) H(28) 3.015(6) 2_556
H(2) H(29) 2.669(6) 2_556
H(3) Ir(1) 3.481(4) .
H(3) Cl(1) 2.924(5) 2_556
H(3) N(1) 3.565(6) .
H(3) C(1) 2.028(6) .
H(3) C(2) 3.218(7) .
H(3) C(5) 2.849(6) .
H(3) C(10) 3.103(7) .
H(3) C(11) 3.301(6) 2_556
H(3) C(12) 3.272(7) 2_556
H(3) C(13) 3.530(7) 2_556
H(3) C(16) 3.486(7) 2_556
H(3) C(29) 3.425(6) 2_556
H(3) H(1) 1.551(7) .
H(3) H(2) 1.551(7) .
H(3) H(13) 2.505(8) .
H(3) H(16) 3.587(7) 2_556
H(3) H(29) 2.616(6) 2_556
H(3) H(30) 2.966 .
H(4) Cl(2) 3.360(4) 3_656
H(4) C(1) 3.311(7) .
H(4) C(2) 2.017(6) .
H(4) C(3) 2.667(6) .
H(4) C(8) 2.760(7) .
H(4) C(25) 3.343(8) 2_456
H(4) C(26) 3.399(8) 2_456
H(4) H(5) 1.551(9) .
H(4) H(6) 1.551(8) .
H(4) H(8) 2.558(7) .
H(4) H(9) 2.632(7) .
H(4) H(24) 3.063(6) 2_456
H(4) H(25) 3.386(7) 2_456
H(4) H(26) 3.529(7) 2_456
H(5) Cl(2) 3.405(4) 3_656
H(5) Cl(3) 3.515(5) 1_565
H(5) C(1) 2.808(6) .
H(5) C(2) 2.040(5) .
H(5) C(3) 3.248(7) .
H(5) C(6) 3.054(7) .
H(5) C(21) 3.256(7) 4_665
H(5) H(1) 2.516(8) .
H(5) H(2) 3.456(8) .
H(5) H(4) 1.551(9) .
H(5) H(6) 1.551(6) .
H(5) H(8) 3.555(8) .
H(5) H(22) 2.320(7) 4_665
H(6) Ir(1) 3.341(3) .
H(6) Cl(1) 3.043(4) .
H(6) Cl(2) 3.249(4) 3_656
H(6) C(1) 2.849(6) .
H(6) C(2) 2.035(5) .
H(6) C(3) 3.208(6) .
H(6) C(6) 3.203(8) .
H(6) C(13) 3.134(7) 2_556
H(6) C(14) 3.343(7) 2_556
H(6) H(1) 2.675(8) .
H(6) H(4) 1.551(8) .
H(6) H(5) 1.551(6) .
H(6) H(17) 2.750(7) 2_556
H(6) H(18) 3.172(7) 2_556
H(6) H(22) 3.342(7) 4_665
H(6) H(24) 3.062(7) 2_456
H(7) Cl(3) 3.576(5) 2_456
H(7) C(2) 3.380(7) .
H(7) C(3) 2.030(6) .
H(7) C(4) 2.704(6) .
H(7) C(9) 2.847(7) .
H(7) C(12) 3.507(7) .
H(7) C(28) 3.549(7) 2_456
H(7) C(30) 3.459(10) 2_456
H(7) H(8) 1.551(7) .
H(7) H(9) 1.551(8) .
H(7) H(11) 2.634(7) .
H(7) H(12) 2.751(7) .
H(7) H(16) 2.756(7) .
H(8) C(2) 2.811(7) .
H(8) C(3) 2.011(7) .
H(8) C(4) 3.178(6) .
H(8) C(7) 3.114(7) .
H(8) C(26) 3.468(7) 2_456
H(8) C(27) 3.072(7) 2_456
H(8) C(28) 3.132(6) 2_456
H(8) C(29) 3.549(6) 2_456
H(8) H(4) 2.558(7) .
H(8) H(5) 3.555(8) .
H(8) H(7) 1.551(7) .
H(8) H(9) 1.551(7) .
H(8) H(11) 3.595(7) .
H(8) H(27) 3.272(7) 2_456
H(8) H(28) 3.439(7) 1_565
H(8) H(28) 3.437(6) 2_456
H(9) Ir(1) 3.351(5) .
H(9) N(1) 3.415(6) 2_456
H(9) C(2) 2.907(7) .
H(9) C(3) 2.023(6) .
H(9) C(4) 3.234(6) .
H(9) C(7) 3.205(8) .
H(9) C(12) 3.486(7) .
H(9) C(24) 3.113(6) 2_456
H(9) C(25) 3.475(7) 2_456
H(9) C(27) 3.525(7) 2_456
H(9) C(28) 3.170(7) 2_456
H(9) C(29) 2.934(6) 2_456
H(9) H(4) 2.632(7) .
H(9) H(7) 1.551(8) .
H(9) H(8) 1.551(7) .
H(9) H(16) 2.660(7) .
H(9) H(24) 3.534(7) 2_456
H(9) H(29) 3.235(6) 2_456
H(9) H(30) 3.315 2_456
H(9) H(31) 2.797 2_456
H(10) C(3) 3.377(7) .
H(10) C(4) 2.037(6) .
H(10) C(5) 2.676(6) .
H(10) C(10) 2.775(7) .
H(10) C(15) 3.281(6) 3_655
H(10) C(19) 3.351(6) .
H(10) C(19) 3.354(6) 3_655
H(10) C(25) 3.292(6) 3_655
H(10) H(11) 1.551(7) .
H(10) H(12) 1.551(7) .
H(10) H(14) 2.615(7) .
H(10) H(15) 2.619(7) .
H(10) H(19) 2.474(6) 3_655
H(10) H(20) 3.087(6) .
H(10) H(20) 3.319(6) 3_655
H(10) H(25) 2.915(6) 3_655
H(10) H(27) 3.536(7) 1_565
H(11) C(3) 2.863(7) .
H(11) C(4) 2.027(6) .
H(11) C(5) 3.208(6) .
H(11) C(8) 3.166(7) .
H(11) C(18) 3.366(6) 3_655
H(11) C(19) 2.860(6) 3_655
H(11) C(20) 2.801(7) 3_655
H(11) C(21) 3.289(7) 3_655
H(11) H(7) 2.634(7) .
H(11) H(8) 3.595(7) .
H(11) H(10) 1.551(7) .
H(11) H(12) 1.551(7) .
H(11) H(14) 3.584(7) .
H(11) H(20) 3.129(6) 3_655
H(11) H(21) 3.023(7) 3_655
H(11) H(25) 3.109(7) 3_655
H(11) H(27) 3.392(7) 1_565
H(12) Ir(1) 3.240(5) .
H(12) C(3) 2.891(7) .
H(12) C(4) 2.031(6) .
H(12) C(5) 3.210(6) .
H(12) C(8) 3.265(7) .
H(12) C(11) 2.771(6) .
H(12) C(12) 2.753(6) .
H(12) C(13) 3.507(7) .
H(12) C(25) 3.411(7) 3_655
H(12) H(7) 2.751(7) .
H(12) H(10) 1.551(7) .
H(12) H(11) 1.551(7) .
H(12) H(16) 2.785(6) .
H(12) H(20) 3.211(6) .
H(12) H(25) 2.795(7) 3_655
H(13) Cl(1) 3.466(5) 2_556
H(13) Cl(3) 3.164(5) 2_556
H(13) C(1) 2.647(7) .
H(13) C(4) 3.366(6) .
H(13) C(5) 2.011(6) .
H(13) C(6) 2.730(8) .
H(13) C(23) 3.470(7) .
H(13) C(30) 3.101(11) 2_556
H(13) H(2) 2.631(7) .
H(13) H(3) 2.505(8) .
H(13) H(14) 1.551(7) .
H(13) H(15) 1.551(7) .
H(13) H(27) 3.384(6) 1_565
H(13) H(30) 3.042 .
H(14) Cl(3) 3.522(5) 2_556
H(14) C(1) 3.147(7) .
H(14) C(4) 2.856(6) .
H(14) C(5) 2.013(7) .
H(14) C(9) 3.153(7) .
H(14) C(14) 3.329(7) 3_655
H(14) C(15) 3.443(7) 3_655
H(14) C(26) 3.589(7) 1_565
H(14) C(27) 3.273(7) 1_565
H(14) H(2) 3.483(7) .
H(14) H(10) 2.615(7) .
H(14) H(11) 3.584(7) .
H(14) H(13) 1.551(7) .
H(14) H(15) 1.551(7) .
H(14) H(18) 2.769(7) 3_655
H(14) H(19) 3.011(7) 3_655
H(14) H(26) 3.126(7) 1_565
H(14) H(27) 2.487(7) 1_565
H(15) Ir(1) 3.278(5) .
H(15) N(1) 3.254(6) .
H(15) C(1) 3.229(7) .
H(15) C(4) 2.878(6) .
H(15) C(5) 2.012(7) .
H(15) C(9) 3.171(7) .
H(15) C(17) 3.458(6) .
H(15) C(18) 2.597(6) .
H(15) C(19) 2.621(6) .
H(15) C(20) 2.859(7) .
H(15) C(21) 3.044(7) .
H(15) C(22) 2.990(7) .
H(15) C(23) 2.779(6) .
H(15) H(10) 2.619(7) .
H(15) H(13) 1.551(7) .
H(15) H(14) 1.551(7) .
H(15) H(18) 3.436(7) 3_655
H(15) H(19) 3.275(7) 3_655
H(15) H(20) 3.104(6) .
H(15) H(21) 3.449(7) .
H(15) H(24) 3.338(6) .
H(15) H(30) 2.852 .
H(16) Ir(1) 3.173(4) .
H(16) N(1) 3.418(5) 2_456
H(16) C(3) 3.266(6) .
H(16) C(4) 3.525(6) .
H(16) C(8) 2.994(7) .
H(16) C(9) 3.521(6) .
H(16) C(11) 2.041(5) .
H(16) C(13) 1.997(6) .
H(16) C(14) 3.253(6) .
H(16) C(16) 3.248(6) .
H(16) C(30) 3.363(10) 2_456
H(16) H(3) 3.587(7) 2_456
H(16) H(7) 2.756(7) .
H(16) H(9) 2.660(7) .
H(16) H(12) 2.785(6) .
H(16) H(17) 2.290(6) .
H(16) H(30) 3.301 2_456
H(16) H(31) 2.756 2_456
H(17) Cl(1) 3.091(5) 2_456
H(17) Cl(2) 3.481(5) 2_456
H(17) C(11) 3.285(6) .
H(17) C(12) 2.009(6) .
H(17) C(14) 2.055(6) .
H(17) C(15) 3.253(6) .
H(17) C(30) 3.247(11) 2_456
H(17) H(1) 3.554(7) 2_456
H(17) H(6) 2.750(7) 2_456
H(17) H(16) 2.290(6) .
H(17) H(18) 2.370(7) .
H(17) H(23) 3.017(6) 1_455
H(18) Cl(2) 3.382(5) 4_554
H(18) C(10) 3.463(7) 3_645
H(18) C(12) 3.258(6) .
H(18) C(13) 2.066(7) .
H(18) C(15) 2.026(6) .
H(18) C(16) 3.264(6) .
H(18) C(21) 3.404(7) 3_645
H(18) H(1) 3.314(7) 2_456
H(18) H(6) 3.172(7) 2_456
H(18) H(14) 2.769(7) 3_645
H(18) H(15) 3.436(7) 3_645
H(18) H(17) 2.370(7) .
H(18) H(19) 2.331(6) .
H(18) H(22) 3.101(7) 3_645
H(18) H(26) 3.271(7) 3_655
H(19) C(9) 3.385(6) 3_645
H(19) C(10) 3.577(7) 3_645
H(19) C(11) 3.297(6) .
H(19) C(13) 3.261(6) .
H(19) C(14) 2.025(6) .
H(19) C(16) 2.035(6) .
H(19) C(17) 2.693(6) .
H(19) C(18) 3.266(6) .
H(19) C(19) 3.315(6) .
H(19) C(20) 2.959(6) 3_645
H(19) C(21) 3.571(6) 3_645
H(19) C(24) 2.712(6) .
H(19) C(25) 3.160(6) .
H(19) C(29) 3.279(6) .
H(19) H(1) 3.541(6) 2_456
H(19) H(10) 2.474(6) 3_645
H(19) H(14) 3.011(7) 3_645
H(19) H(15) 3.275(7) 3_645
H(19) H(18) 2.331(6) .
H(19) H(20) 2.888(6) .
H(19) H(21) 2.521(6) 3_645
H(19) H(25) 3.371(6) .
H(19) H(29) 3.542(6) .
H(20) C(9) 3.545(6) .
H(20) C(11) 3.105(6) .
H(20) C(14) 3.443(6) .
H(20) C(15) 2.693(6) .
H(20) C(16) 2.466(6) .
H(20) C(17) 2.726(6) .
H(20) C(18) 2.039(6) .
H(20) C(20) 2.024(6) .
H(20) C(21) 3.260(6) .
H(20) C(23) 3.263(6) .
H(20) C(25) 3.516(6) 3_655
H(20) C(26) 3.000(6) 3_655
H(20) C(27) 3.443(7) 3_655
H(20) H(10) 3.087(6) .
H(20) H(10) 3.319(6) 3_645
H(20) H(11) 3.129(6) 3_645
H(20) H(12) 3.211(6) .
H(20) H(15) 3.104(6) .
H(20) H(19) 2.888(6) .
H(20) H(21) 2.315(6) .
H(20) H(26) 2.854(6) 3_655
H(21) C(15) 3.151(6) 3_655
H(21) C(18) 3.261(6) .
H(21) C(19) 2.018(6) .
H(21) C(21) 2.022(7) .
H(21) C(22) 3.227(7) .
H(21) C(24) 3.347(6) 3_655
H(21) C(25) 3.397(6) 3_655
H(21) C(26) 3.242(7) 3_655
H(21) C(27) 3.073(7) 3_655
H(21) C(28) 2.992(7) 3_655
H(21) C(29) 3.140(6) 3_655
H(21) H(1) 3.387(7) 4_664
H(21) H(11) 3.023(7) 3_645
H(21) H(15) 3.449(7) .
H(21) H(19) 2.521(6) 3_655
H(21) H(20) 2.315(6) .
H(21) H(22) 2.333(7) .
H(21) H(27) 3.566(7) 3_655
H(21) H(28) 3.378(7) 3_655
H(22) Cl(2) 3.558(5) 2_556
H(22) C(7) 3.197(7) 4_664
H(22) C(14) 3.573(7) 3_655
H(22) C(19) 3.265(6) .
H(22) C(20) 2.042(7) .
H(22) C(22) 2.048(7) .
H(22) C(23) 3.283(7) .
H(22) H(1) 2.998(7) 4_664
H(22) H(5) 2.320(7) 4_664
H(22) H(6) 3.342(7) 4_664
H(22) H(18) 3.101(7) 3_655
H(22) H(21) 2.333(7) .
H(22) H(23) 2.340(7) .
H(23) Cl(2) 3.201(5) 2_556
H(23) Cl(2) 3.320(5) 4_654
H(23) Cl(3) 3.426(5) 4_654
H(23) C(18) 3.255(6) .
H(23) C(20) 3.226(7) .
H(23) C(21) 2.024(7) .
H(23) C(23) 2.019(6) .
H(23) C(30) 3.584(11) 2_556
H(23) H(17) 3.017(6) 1_655
H(23) H(22) 2.340(7) .
H(23) H(24) 2.325(6) .
H(24) Cl(1) 2.802(4) 2_556
H(24) N(1) 2.850(5) .
H(24) C(7) 3.494(7) 2_556
H(24) C(17) 2.685(6) .
H(24) C(18) 2.047(6) .
H(24) C(19) 3.266(6) .
H(24) C(21) 3.280(7) .
H(24) C(22) 2.038(6) .
H(24) C(24) 2.945(5) .
H(24) C(25) 2.918(6) .
H(24) H(4) 3.063(6) 2_556
H(24) H(6) 3.062(7) 2_556
H(24) H(9) 3.534(7) 2_556
H(24) H(15) 3.338(6) .
H(24) H(23) 2.325(6) .
H(24) H(25) 2.535(6) .
H(24) H(30) 2.236 .
H(24) H(31) 3.311 .
H(25) Cl(2) 3.281(4) 4_654
H(25) C(9) 3.113(6) 3_645
H(25) C(17) 2.768(6) .
H(25) C(18) 2.568(6) .
H(25) C(19) 3.455(6) .
H(25) C(22) 3.398(6) .
H(25) C(23) 2.550(6) .
H(25) C(24) 2.019(6) .
H(25) C(26) 2.061(7) .
H(25) C(27) 3.260(7) .
H(25) C(29) 3.267(6) .
H(25) H(4) 3.386(7) 2_556
H(25) H(10) 2.915(6) 3_645
H(25) H(11) 3.109(7) 3_645
H(25) H(12) 2.795(7) 3_645
H(25) H(19) 3.371(6) .
H(25) H(24) 2.535(6) .
H(25) H(26) 2.364(7) .
H(26) C(13) 3.564(7) 3_645
H(26) C(14) 3.233(7) 3_645
H(26) C(24) 3.266(6) .
H(26) C(25) 2.054(6) .
H(26) C(27) 2.007(7) .
H(26) C(28) 3.233(7) .
H(26) H(4) 3.529(7) 2_556
H(26) H(14) 3.126(7) 1_545
H(26) H(18) 3.271(7) 3_645
H(26) H(20) 2.854(6) 3_645
H(26) H(25) 2.364(7) .
H(26) H(27) 2.306(7) .
H(27) C(1) 3.192(6) 1_545
H(27) C(4) 3.021(6) 1_545
H(27) C(5) 2.774(6) 1_545
H(27) C(9) 3.545(7) 1_545
H(27) C(10) 3.015(7) 1_545
H(27) C(25) 3.263(6) .
H(27) C(26) 2.010(7) .
H(27) C(28) 2.031(7) .
H(27) C(29) 3.258(6) .
H(27) H(2) 3.380(7) 1_545
H(27) H(8) 3.272(7) 2_556
H(27) H(10) 3.536(7) 1_545
H(27) H(11) 3.392(7) 1_545
H(27) H(13) 3.384(6) 1_545
H(27) H(14) 2.487(7) 1_545
H(27) H(21) 3.566(7) 3_645
H(27) H(26) 2.306(7) .
H(27) H(28) 2.321(7) .
H(28) Cl(3) 3.220(6) .
H(28) C(24) 3.288(6) .
H(28) C(26) 3.226(7) .
H(28) C(27) 2.023(7) .
H(28) C(29) 2.036(6) .
H(28) H(2) 3.015(6) 2_456
H(28) H(8) 3.439(7) 1_545
H(28) H(8) 3.437(6) 2_556
H(28) H(21) 3.378(7) 3_645
H(28) H(27) 2.321(7) .
H(28) H(29) 2.340(6) .
H(29) Cl(1) 3.250(4) .
H(29) N(1) 2.760(5) .
H(29) C(6) 2.941(6) 2_456
H(29) C(11) 3.445(6) .
H(29) C(15) 3.401(6) .
H(29) C(16) 2.849(6) .
H(29) C(17) 2.640(6) .
H(29) C(24) 2.068(6) .
H(29) C(25) 3.266(6) .
H(29) C(27) 3.259(6) .
H(29) C(28) 2.034(6) .
H(29) H(1) 3.061(6) 2_456
H(29) H(2) 2.669(6) 2_456
H(29) H(3) 2.616(6) 2_456
H(29) H(9) 3.235(6) 2_556
H(29) H(19) 3.542(6) .
H(29) H(28) 2.340(6) .
H(29) H(30) 3.516 .
H(29) H(31) 2.158 .
H(30) Ir(1) 2.595 .
H(30) Cl(1) 2.961 2_556
H(30) C(1) 3.353 .
H(30) C(5) 3.142 .
H(30) C(10) 3.165 .
H(30) C(11) 3.422 .
H(30) C(16) 3.193 .
H(30) C(17) 2.022 .
H(30) C(18) 2.405 .
H(30) C(19) 3.581 .
H(30) C(23) 2.494 .
H(30) C(24) 2.912 .
H(30) C(29) 3.577 .
H(30) H(3) 2.966 .
H(30) H(9) 3.315 2_556
H(30) H(13) 3.042 .
H(30) H(15) 2.852 .
H(30) H(16) 3.301 2_556
H(30) H(24) 2.236 .
H(30) H(29) 3.516 .
H(30) H(31) 1.551 .
H(31) Ir(1) 2.598 .
H(31) Cl(1) 2.648 .
H(31) C(11) 3.057 .
H(31) C(12) 3.488 2_556
H(31) C(16) 2.858 .
H(31) C(17) 2.034 .
H(31) C(18) 3.229 .
H(31) C(24) 2.462 .
H(31) C(29) 2.488 .
H(31) H(9) 2.797 2_556
H(31) H(16) 2.756 2_556
H(31) H(24) 3.311 .
H(31) H(29) 2.158 .
H(31) H(30) 1.551 .
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
Cl(1) Ir(1) N(1) C(17) 111.1(2)
Cl(1) Ir(1) C(1) C(2) -62.9(2)
Cl(1) Ir(1) C(1) C(5) 177.1(2)
Cl(1) Ir(1) C(1) C(6) 59.7(4)
Cl(1) Ir(1) C(2) C(1) 126.0(2)
Cl(1) Ir(1) C(2) C(3) -113.5(2)
Cl(1) Ir(1) C(2) C(7) 5.3(5)
Cl(1) Ir(1) C(3) C(2) 74.9(2)
Cl(1) Ir(1) C(3) C(4) -170.1(2)
Cl(1) Ir(1) C(3) C(8) -48.0(5)
Cl(1) Ir(1) C(4) C(3) 17.4(4)
Cl(1) Ir(1) C(4) C(5) 135.2(2)
Cl(1) Ir(1) C(4) C(9) -105.2(3)
Cl(1) Ir(1) C(5) C(1) -5.9(4)
Cl(1) Ir(1) C(5) C(4) -121.5(2)
Cl(1) Ir(1) C(5) C(10) 117.1(4)
Cl(1) Ir(1) C(11) C(12) 81.5(3)
Cl(1) Ir(1) C(11) C(16) -97.4(3)
N(1) Ir(1) C(1) C(2) -153.5(2)
N(1) Ir(1) C(1) C(5) 86.5(2)
N(1) Ir(1) C(1) C(6) -30.9(4)
C(1) Ir(1) N(1) C(17) -134.4(2)
N(1) Ir(1) C(2) C(1) 39.3(3)
N(1) Ir(1) C(2) C(3) 159.9(2)
N(1) Ir(1) C(2) C(7) -81.3(5)
C(2) Ir(1) N(1) C(17) -157.4(2)
N(1) Ir(1) C(3) C(2) -81.6(7)
N(1) Ir(1) C(3) C(4) 33.4(8)
N(1) Ir(1) C(3) C(8) 155.6(5)
C(3) Ir(1) N(1) C(17) -91.2(7)
N(1) Ir(1) C(4) C(3) -170.4(2)
N(1) Ir(1) C(4) C(5) -52.6(3)
N(1) Ir(1) C(4) C(9) 67.1(4)
C(4) Ir(1) N(1) C(17) -64.6(3)
N(1) Ir(1) C(5) C(1) -103.2(2)
N(1) Ir(1) C(5) C(4) 141.3(2)
N(1) Ir(1) C(5) C(10) 19.8(4)
C(5) Ir(1) N(1) C(17) -95.6(2)
N(1) Ir(1) C(11) C(12) 165.6(4)
N(1) Ir(1) C(11) C(16) -13.4(3)
C(11) Ir(1) N(1) C(17) 23.4(2)
C(1) Ir(1) C(2) C(3) 120.6(3)
C(1) Ir(1) C(2) C(7) -120.7(6)
C(2) Ir(1) C(1) C(5) -120.0(3)
C(2) Ir(1) C(1) C(6) 122.6(5)
C(1) Ir(1) C(3) C(2) -34.6(2)
C(1) Ir(1) C(3) C(4) 80.4(2)
C(1) Ir(1) C(3) C(8) -157.4(5)
C(3) Ir(1) C(1) C(2) 36.8(2)
C(3) Ir(1) C(1) C(5) -83.2(2)
C(3) Ir(1) C(1) C(6) 159.4(5)
C(1) Ir(1) C(4) C(3) -79.6(2)
C(1) Ir(1) C(4) C(5) 38.3(2)
C(1) Ir(1) C(4) C(9) 157.9(4)
C(4) Ir(1) C(1) C(2) 80.4(2)
C(4) Ir(1) C(1) C(5) -39.6(2)
C(4) Ir(1) C(1) C(6) -157.0(5)
C(1) Ir(1) C(5) C(4) -115.6(3)
C(1) Ir(1) C(5) C(10) 123.0(5)
C(5) Ir(1) C(1) C(2) 120.0(3)
C(5) Ir(1) C(1) C(6) -117.4(5)
C(1) Ir(1) C(11) C(12) -89.0(5)
C(1) Ir(1) C(11) C(16) 92.1(5)
C(11) Ir(1) C(1) C(2) 106.6(4)
C(11) Ir(1) C(1) C(5) -13.4(5)
C(11) Ir(1) C(1) C(6) -130.8(4)
C(2) Ir(1) C(3) C(4) 115.0(3)
C(2) Ir(1) C(3) C(8) -122.9(6)
C(3) Ir(1) C(2) C(1) -120.6(3)
C(3) Ir(1) C(2) C(7) 118.8(6)
C(2) Ir(1) C(4) C(3) -39.1(2)
C(2) Ir(1) C(4) C(5) 78.8(2)
C(2) Ir(1) C(4) C(9) -161.6(4)
C(4) Ir(1) C(2) C(1) -81.2(2)
C(4) Ir(1) C(2) C(3) 39.4(2)
C(4) Ir(1) C(2) C(7) 158.2(5)
C(2) Ir(1) C(5) C(1) 35.0(2)
C(2) Ir(1) C(5) C(4) -80.6(2)
C(2) Ir(1) C(5) C(10) 158.0(4)
C(5) Ir(1) C(2) C(1) -36.8(2)
C(5) Ir(1) C(2) C(3) 83.7(2)
C(5) Ir(1) C(2) C(7) -157.5(5)
C(2) Ir(1) C(11) C(12) -13.4(5)
C(2) Ir(1) C(11) C(16) 167.6(3)
C(11) Ir(1) C(2) C(1) -142.1(3)
C(11) Ir(1) C(2) C(3) -21.6(4)
C(11) Ir(1) C(2) C(7) 97.2(5)
C(3) Ir(1) C(4) C(5) 117.8(3)
C(3) Ir(1) C(4) C(9) -122.5(5)
C(4) Ir(1) C(3) C(2) -115.0(3)
C(4) Ir(1) C(3) C(8) 122.1(6)
C(3) Ir(1) C(5) C(1) 78.0(2)
C(3) Ir(1) C(5) C(4) -37.6(2)
C(3) Ir(1) C(5) C(10) -159.0(4)
C(5) Ir(1) C(3) C(2) -76.9(2)
C(5) Ir(1) C(3) C(4) 38.1(2)
C(5) Ir(1) C(3) C(8) 160.2(5)
C(3) Ir(1) C(11) C(12) -27.3(4)
C(3) Ir(1) C(11) C(16) 153.8(3)
C(11) Ir(1) C(3) C(2) 167.0(2)
C(11) Ir(1) C(3) C(4) -78.0(2)
C(11) Ir(1) C(3) C(8) 44.1(5)
C(4) Ir(1) C(5) C(1) 115.6(3)
C(4) Ir(1) C(5) C(10) -121.4(5)
C(5) Ir(1) C(4) C(3) -117.8(3)
C(5) Ir(1) C(4) C(9) 119.6(4)
C(4) Ir(1) C(11) C(12) -65.4(4)
C(4) Ir(1) C(11) C(16) 115.6(3)
C(11) Ir(1) C(4) C(3) 110.0(2)
C(11) Ir(1) C(4) C(5) -132.1(2)
C(11) Ir(1) C(4) C(9) -12.5(4)
C(5) Ir(1) C(11) C(12) -98.5(4)
C(5) Ir(1) C(11) C(16) 82.5(3)
C(11) Ir(1) C(5) C(1) 174.2(2)
C(11) Ir(1) C(5) C(4) 58.7(2)
C(11) Ir(1) C(5) C(10) -62.8(4)
Ir(1) N(1) C(17) C(16) -28.1(4)
Ir(1) N(1) C(17) C(18) 91.6(3)
Ir(1) N(1) C(17) C(24) -147.1(2)
Ir(1) C(1) C(2) C(3) -58.0(2)
Ir(1) C(1) C(2) C(7) 122.6(3)
Ir(1) C(1) C(5) C(4) 62.9(2)
Ir(1) C(1) C(5) C(10) -125.9(4)
C(2) C(1) C(5) Ir(1) -59.2(3)
C(2) C(1) C(5) C(4) 3.7(4)
C(2) C(1) C(5) C(10) 174.9(4)
C(5) C(1) C(2) Ir(1) 56.5(2)
C(5) C(1) C(2) C(3) -1.4(4)
C(5) C(1) C(2) C(7) 179.1(3)
C(6) C(1) C(2) Ir(1) -128.3(4)
C(6) C(1) C(2) C(3) 173.8(4)
C(6) C(1) C(2) C(7) -5.7(7)
C(6) C(1) C(5) Ir(1) 125.5(4)
C(6) C(1) C(5) C(4) -171.6(4)
C(6) C(1) C(5) C(10) -0.4(7)
Ir(1) C(2) C(3) C(4) -62.4(2)
Ir(1) C(2) C(3) C(8) 127.5(4)
C(1) C(2) C(3) Ir(1) 61.0(3)
C(1) C(2) C(3) C(4) -1.4(4)
C(1) C(2) C(3) C(8) -171.5(4)
C(7) C(2) C(3) Ir(1) -119.5(3)
C(7) C(2) C(3) C(4) 178.0(3)
C(7) C(2) C(3) C(8) 8.0(6)
Ir(1) C(3) C(4) C(5) -61.3(2)
Ir(1) C(3) C(4) C(9) 120.5(4)
C(2) C(3) C(4) Ir(1) 65.0(2)
C(2) C(3) C(4) C(5) 3.7(4)
C(2) C(3) C(4) C(9) -174.6(4)
C(8) C(3) C(4) Ir(1) -125.2(4)
C(8) C(3) C(4) C(5) 173.5(4)
C(8) C(3) C(4) C(9) -4.7(7)
Ir(1) C(4) C(5) C(1) -66.4(3)
Ir(1) C(4) C(5) C(10) 122.6(4)
C(3) C(4) C(5) Ir(1) 61.8(2)
C(3) C(4) C(5) C(1) -4.6(4)
C(3) C(4) C(5) C(10) -175.6(4)
C(9) C(4) C(5) Ir(1) -119.9(4)
C(9) C(4) C(5) C(1) 173.7(4)
C(9) C(4) C(5) C(10) 2.7(7)
Ir(1) C(11) C(12) C(13) 177.3(3)
Ir(1) C(11) C(16) C(15) -177.8(3)
Ir(1) C(11) C(16) C(17) 0.9(5)
C(12) C(11) C(16) C(15) 3.1(6)
C(12) C(11) C(16) C(17) -178.1(4)
C(16) C(11) C(12) C(13) -3.8(6)
C(11) C(12) C(13) C(14) 1.4(7)
C(12) C(13) C(14) C(15) 1.9(7)
C(13) C(14) C(15) C(16) -2.5(7)
C(14) C(15) C(16) C(11) -0.1(5)
C(14) C(15) C(16) C(17) -178.8(4)
C(11) C(16) C(17) N(1) 17.9(5)
C(11) C(16) C(17) C(18) -98.9(4)
C(11) C(16) C(17) C(24) 136.5(4)
C(15) C(16) C(17) N(1) -163.4(4)
C(15) C(16) C(17) C(18) 79.8(5)
C(15) C(16) C(17) C(24) -44.7(6)
N(1) C(17) C(18) C(19) -118.7(4)
N(1) C(17) C(18) C(23) 59.3(4)
N(1) C(17) C(24) C(25) -125.2(4)
N(1) C(17) C(24) C(29) 56.8(4)
C(16) C(17) C(18) C(19) -2.2(5)
C(16) C(17) C(18) C(23) 175.8(4)
C(16) C(17) C(24) C(25) 117.8(4)
C(16) C(17) C(24) C(29) -60.2(5)
C(18) C(17) C(24) C(25) -6.7(6)
C(18) C(17) C(24) C(29) 175.4(3)
C(24) C(17) C(18) C(19) 121.4(4)
C(24) C(17) C(18) C(23) -60.6(5)
C(17) C(18) C(19) C(20) 179.6(4)
C(17) C(18) C(23) C(22) -179.5(4)
C(19) C(18) C(23) C(22) -1.3(6)
C(23) C(18) C(19) C(20) 1.6(6)
C(18) C(19) C(20) C(21) -1.7(7)
C(19) C(20) C(21) C(22) 1.6(7)
C(20) C(21) C(22) C(23) -1.4(7)
C(21) C(22) C(23) C(18) 1.3(7)
C(17) C(24) C(25) C(26) -177.0(4)
C(17) C(24) C(29) C(28) 177.9(4)
C(25) C(24) C(29) C(28) -0.2(5)
C(29) C(24) C(25) C(26) 0.9(6)
C(24) C(25) C(26) C(27) -2.2(7)
C(25) C(26) C(27) C(28) 2.8(7)
C(26) C(27) C(28) C(29) -2.2(7)
C(27) C(28) C(29) C(24) 0.8(6)
