#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:04:03 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180058 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/04/7050461.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_7050461
loop_
_publ_author_name
'Santos, Laura L.'
'Mereiter, Kurt'
'Paneque, Margarita'
'Slugovc, Christian'
'Carmona, Ernesto'
_publ_section_title
;
 C--H bond activation reactions by TpMe2Ir(iii) centres. Generation of
 Fischer-type carbenes and development of a catalytic system for H/D
 exchange
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              107
_journal_paper_doi               10.1039/b209324c
_journal_volume                  27
_journal_year                    2003
_chemical_formula_moiety         'C23 H30 B Ir N6 O'
_chemical_formula_sum            'C23 H30 B Ir N6 O'
_chemical_formula_weight         609.54
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.160(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.963(2)
_cell_length_b                   10.2805(12)
_cell_length_c                   24.556(3)
_cell_measurement_reflns_used    1009
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.3
_cell_volume                     4712.1(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT, SADABS, XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker Smart CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            32347
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    5.694
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_type   'semi-empirical from equivalents (SADABS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.190
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       0.000035(11)
_refine_ls_extinction_expression Fc^*^==kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         6676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0188
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[σ²(Fo²)+(0.0167P)²+5.2398P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0386
_refine_ls_wR_factor_ref         0.0400
_reflns_number_gt                5981
_reflns_number_total             6676
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b209324c.txt
_cod_data_source_block           706mp
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4712.1(10)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7050461
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir 0.184901(4) 0.514573(7) 0.079421(3) 0.01941(3) Uani 1 1 d . . .
H1 H 0.1472(14) 0.396(3) 0.0517(11) 0.038(7) Uiso 1 1 d . . .
O O 0.06369(8) 0.63543(15) 0.01646(7) 0.0279(3) Uani 1 1 d . . .
C1 C 0.09216(11) 0.54747(19) 0.10632(9) 0.0229(4) Uani 1 1 d . . .
C2 C 0.07117(13) 0.5308(2) 0.15799(10) 0.0287(4) Uani 1 1 d . . .
H2 H 0.1044 0.4967 0.1881 0.034 Uiso 1 1 calc R . .
C3 C 0.00193(13) 0.5637(3) 0.16555(11) 0.0358(5) Uani 1 1 d . . .
H3 H -0.0109 0.5527 0.2010 0.043 Uiso 1 1 calc R . .
C4 C -0.04831(13) 0.6121(3) 0.12238(11) 0.0398(6) Uani 1 1 d . . .
H4 H -0.0955 0.6313 0.1280 0.048 Uiso 1 1 calc R . .
C5 C -0.02933(12) 0.6324(2) 0.07088(11) 0.0346(5) Uani 1 1 d . . .
H5 H -0.0626 0.6660 0.0407 0.041 Uiso 1 1 calc R . .
C6 C 0.04019(11) 0.6014(2) 0.06557(9) 0.0269(4) Uani 1 1 d . . .
C7 C 0.13393(11) 0.61042(19) 0.01872(9) 0.0232(4) Uani 1 1 d . . .
C8 C 0.15732(13) 0.6701(2) -0.03056(10) 0.0313(5) Uani 1 1 d . . .
H8A H 0.1287 0.6344 -0.0644 0.047 Uiso 1 1 calc R . .
H8B H 0.2081 0.6506 -0.0299 0.047 Uiso 1 1 calc R . .
H8C H 0.1506 0.7646 -0.0298 0.047 Uiso 1 1 calc R . .
B B 0.34824(14) 0.5214(2) 0.14389(10) 0.0273(5) Uani 1 1 d . . .
H1B H 0.4041 0.5228 0.1657 0.033 Uiso 1 1 calc R . .
N11 N 0.30595(11) 0.41490(18) 0.16837(7) 0.0290(4) Uani 1 1 d . . .
N12 N 0.23552(10) 0.39190(17) 0.14560(8) 0.0266(4) Uani 1 1 d . . .
C13 C 0.21441(15) 0.2867(2) 0.17144(10) 0.0350(6) Uani 1 1 d . . .
C14 C 0.27176(17) 0.2439(2) 0.21127(11) 0.0445(7) Uani 1 1 d . . .
H14 H 0.2716 0.1720 0.2355 0.053 Uiso 1 1 calc R . .
C15 C 0.32825(16) 0.3257(2) 0.20867(10) 0.0395(6) Uani 1 1 d . . .
C16 C 0.14175(17) 0.2288(2) 0.15487(12) 0.0451(7) Uani 1 1 d . . .
H16A H 0.1054 0.2965 0.1550 0.068 Uiso 1 1 calc R . .
H16B H 0.1348 0.1601 0.1811 0.068 Uiso 1 1 calc R . .
H16C H 0.1373 0.1918 0.1176 0.068 Uiso 1 1 calc R . .
C17 C 0.40246(17) 0.3267(3) 0.24137(12) 0.0542(8) Uani 1 1 d . . .
H17A H 0.4371 0.3189 0.2163 0.081 Uiso 1 1 calc R . .
H17B H 0.4084 0.2534 0.2673 0.081 Uiso 1 1 calc R . .
H17C H 0.4107 0.4085 0.2620 0.081 Uiso 1 1 calc R . .
N21 N 0.34582(9) 0.49220(16) 0.08181(8) 0.0244(4) Uani 1 1 d . . .
N22 N 0.28104(9) 0.47286(16) 0.04732(7) 0.0214(3) Uani 1 1 d . . .
C23 C 0.29552(11) 0.4272(2) -0.00064(9) 0.0228(4) Uani 1 1 d . . .
C24 C 0.36975(12) 0.4188(2) 0.00257(9) 0.0281(4) Uani 1 1 d . . .
H24 H 0.3945 0.3902 -0.0257 0.034 Uiso 1 1 calc R . .
C25 C 0.39982(11) 0.4602(2) 0.05495(10) 0.0288(4) Uani 1 1 d . . .
C26 C 0.23854(12) 0.3870(2) -0.04756(9) 0.0265(4) Uani 1 1 d . . .
H26A H 0.1923 0.3831 -0.0350 0.040 Uiso 1 1 calc R . .
H26B H 0.2501 0.3011 -0.0609 0.040 Uiso 1 1 calc R . .
H26C H 0.2358 0.4504 -0.0777 0.040 Uiso 1 1 calc R . .
C27 C 0.47719(13) 0.4716(3) 0.08088(12) 0.0429(6) Uani 1 1 d . . .
H27A H 0.4866 0.4184 0.1145 0.064 Uiso 1 1 calc R . .
H27B H 0.4885 0.5627 0.0904 0.064 Uiso 1 1 calc R . .
H27C H 0.5071 0.4413 0.0547 0.064 Uiso 1 1 calc R . .
N31 N 0.31272(9) 0.65366(17) 0.14999(7) 0.0238(4) Uani 1 1 d . . .
N32 N 0.24249(9) 0.67254(16) 0.12607(7) 0.0217(3) Uani 1 1 d . . .
C33 C 0.22620(12) 0.79517(19) 0.13713(9) 0.0237(4) Uani 1 1 d . . .
C34 C 0.28623(12) 0.8555(2) 0.16837(9) 0.0277(4) Uani 1 1 d . . .
H34 H 0.2893 0.9424 0.1818 0.033 Uiso 1 1 calc R . .
C35 C 0.33978(12) 0.7636(2) 0.17577(9) 0.0269(4) Uani 1 1 d . . .
C36 C 0.15386(12) 0.8521(2) 0.11670(10) 0.0310(5) Uani 1 1 d . . .
H36A H 0.1172 0.7982 0.1292 0.046 Uiso 1 1 calc R . .
H36B H 0.1452 0.8551 0.0762 0.046 Uiso 1 1 calc R . .
H36C H 0.1518 0.9404 0.1314 0.046 Uiso 1 1 calc R . .
C37 C 0.41555(13) 0.7742(3) 0.20535(11) 0.0396(6) Uani 1 1 d . . .
H37A H 0.4269 0.6997 0.2303 0.059 Uiso 1 1 calc R . .
H37B H 0.4215 0.8549 0.2269 0.059 Uiso 1 1 calc R . .
H37C H 0.4479 0.7748 0.1783 0.059 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 Ir C1 79.49(9) . . ?
C7 Ir N12 174.66(8) . . ?
C1 Ir N12 98.64(8) . . ?
C7 Ir N22 99.34(8) . . ?
C1 Ir N22 176.98(7) . . ?
N12 Ir N22 82.28(7) . . ?
C7 Ir N32 99.50(7) . . ?
C1 Ir N32 95.08(7) . . ?
N12 Ir N32 85.63(7) . . ?
N22 Ir N32 87.85(6) . . ?
C7 Ir H1 86.0(10) . . ?
C1 Ir H1 85.0(10) . . ?
N12 Ir H1 88.8(10) . . ?
N22 Ir H1 92.2(10) . . ?
N32 Ir H1 174.4(10) . . ?
C7 O C6 112.26(17) . . ?
C6 C1 C2 114.9(2) . . ?
C6 C1 Ir 112.35(16) . . ?
C2 C1 Ir 132.72(17) . . ?
C3 C2 C1 120.8(2) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C4 C3 C2 121.3(2) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 119.7(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 117.1(2) . . ?
C6 C5 H5 121.5 . . ?
C4 C5 H5 121.5 . . ?
C5 C6 C1 126.1(2) . . ?
C5 C6 O 118.4(2) . . ?
C1 C6 O 115.23(18) . . ?
O C7 C8 108.73(18) . . ?
O C7 Ir 119.53(15) . . ?
C8 C7 Ir 131.74(16) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N31 B N11 108.87(18) . . ?
N31 B N21 109.31(17) . . ?
N11 B N21 108.65(18) . . ?
N31 B H1B 110.0 . . ?
N11 B H1B 110.0 . . ?
N21 B H1B 110.0 . . ?
C15 N11 N12 109.6(2) . . ?
C15 N11 B 130.3(2) . . ?
N12 N11 B 119.92(17) . . ?
C13 N12 N11 107.10(19) . . ?
C13 N12 Ir 134.18(18) . . ?
N11 N12 Ir 118.68(13) . . ?
N12 C13 C14 108.8(2) . . ?
N12 C13 C16 121.9(2) . . ?
C14 C13 C16 129.3(2) . . ?
C15 C14 C13 107.0(2) . . ?
C15 C14 H14 126.5 . . ?
C13 C14 H14 126.5 . . ?
N11 C15 C14 107.6(2) . . ?
N11 C15 C17 122.0(3) . . ?
C14 C15 C17 130.5(2) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C25 N21 N22 109.54(18) . . ?
C25 N21 B 129.38(18) . . ?
N22 N21 B 120.14(17) . . ?
C23 N22 N21 106.98(17) . . ?
C23 N22 Ir 135.17(14) . . ?
N21 N22 Ir 117.83(13) . . ?
N22 C23 C24 109.40(19) . . ?
N22 C23 C26 122.87(18) . . ?
C24 C23 C26 127.66(19) . . ?
C25 C24 C23 106.25(19) . . ?
C25 C24 H24 126.9 . . ?
C23 C24 H24 126.9 . . ?
N21 C25 C24 107.81(19) . . ?
N21 C25 C27 122.9(2) . . ?
C24 C25 C27 129.3(2) . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C35 N31 N32 109.99(17) . . ?
C35 N31 B 130.47(19) . . ?
N32 N31 B 119.53(17) . . ?
C33 N32 N31 106.75(17) . . ?
C33 N32 Ir 134.47(14) . . ?
N31 N32 Ir 118.74(12) . . ?
N32 C33 C34 109.51(19) . . ?
N32 C33 C36 122.18(19) . . ?
C34 C33 C36 128.30(19) . . ?
C35 C34 C33 106.16(19) . . ?
C35 C34 H34 126.9 . . ?
C33 C34 H34 126.9 . . ?
N31 C35 C34 107.58(19) . . ?
N31 C35 C37 122.8(2) . . ?
C34 C35 C37 129.7(2) . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir C7 1.902(2) . ?
Ir C1 2.013(2) . ?
Ir N12 2.1453(18) . ?
Ir N22 2.1531(17) . ?
Ir N32 2.1682(17) . ?
Ir H1 1.51(3) . ?
O C7 1.348(2) . ?
O C6 1.402(3) . ?
C1 C6 1.390(3) . ?
C1 C2 1.406(3) . ?
C2 C3 1.400(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(3) . ?
C5 H5 0.9500 . ?
C7 C8 1.492(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
B N31 1.536(3) . ?
B N11 1.541(3) . ?
B N21 1.546(3) . ?
B H1B 1.1000 . ?
N11 C15 1.361(3) . ?
N11 N12 1.374(3) . ?
N12 C13 1.350(3) . ?
C13 C14 1.399(4) . ?
C13 C16 1.490(4) . ?
C14 C15 1.372(4) . ?
C14 H14 0.9500 . ?
C15 C17 1.492(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
N21 C25 1.353(3) . ?
N21 N22 1.378(2) . ?
N22 C23 1.341(3) . ?
C23 C24 1.399(3) . ?
C23 C26 1.492(3) . ?
C24 C25 1.379(3) . ?
C24 H24 0.9500 . ?
C25 C27 1.497(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
N31 C35 1.352(3) . ?
N31 N32 1.371(2) . ?
N32 C33 1.337(3) . ?
C33 C34 1.400(3) . ?
C33 C36 1.495(3) . ?
C34 C35 1.375(3) . ?
C34 H34 0.9500 . ?
C35 C37 1.495(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 Ir C1 C6 8.64(15) . . . . ?
N12 Ir C1 C6 -166.28(15) . . . . ?
N22 Ir C1 C6 -58.7(14) . . . . ?
N32 Ir C1 C6 107.38(15) . . . . ?
C7 Ir C1 C2 -168.8(2) . . . . ?
N12 Ir C1 C2 16.2(2) . . . . ?
N22 Ir C1 C2 123.8(13) . . . . ?
N32 Ir C1 C2 -70.1(2) . . . . ?
C6 C1 C2 C3 1.8(3) . . . . ?
Ir C1 C2 C3 179.20(17) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
C2 C3 C4 C5 -2.0(4) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C4 C5 C6 C1 2.5(4) . . . . ?
C4 C5 C6 O -172.2(2) . . . . ?
C2 C1 C6 C5 -3.5(3) . . . . ?
Ir C1 C6 C5 178.50(19) . . . . ?
C2 C1 C6 O 171.33(17) . . . . ?
Ir C1 C6 O -6.6(2) . . . . ?
C7 O C6 C5 174.37(19) . . . . ?
C7 O C6 C1 -0.9(2) . . . . ?
C6 O C7 C8 -170.21(17) . . . . ?
C6 O C7 Ir 9.0(2) . . . . ?
C1 Ir C7 O -9.98(15) . . . . ?
N12 Ir C7 O 60.0(9) . . . . ?
N22 Ir C7 O 167.19(15) . . . . ?
N32 Ir C7 O -103.44(16) . . . . ?
C1 Ir C7 C8 169.0(2) . . . . ?
N12 Ir C7 C8 -121.0(8) . . . . ?
N22 Ir C7 C8 -13.8(2) . . . . ?
N32 Ir C7 C8 75.6(2) . . . . ?
N31 B N11 C15 -123.8(2) . . . . ?
N21 B N11 C15 117.2(2) . . . . ?
N31 B N11 N12 62.3(2) . . . . ?
N21 B N11 N12 -56.6(2) . . . . ?
C15 N11 N12 C13 -0.8(2) . . . . ?
B N11 N12 C13 174.18(18) . . . . ?
C15 N11 N12 Ir -178.85(14) . . . . ?
B N11 N12 Ir -3.8(2) . . . . ?
C7 Ir N12 C13 -21.0(9) . . . . ?
C1 Ir N12 C13 48.2(2) . . . . ?
N22 Ir N12 C13 -128.9(2) . . . . ?
N32 Ir N12 C13 142.6(2) . . . . ?
C7 Ir N12 N11 156.4(8) . . . . ?
C1 Ir N12 N11 -134.49(15) . . . . ?
N22 Ir N12 N11 48.42(14) . . . . ?
N32 Ir N12 N11 -40.00(15) . . . . ?
N11 N12 C13 C14 0.7(2) . . . . ?
Ir N12 C13 C14 178.25(16) . . . . ?
N11 N12 C13 C16 -176.3(2) . . . . ?
Ir N12 C13 C16 1.3(3) . . . . ?
N12 C13 C14 C15 -0.3(3) . . . . ?
C16 C13 C14 C15 176.4(2) . . . . ?
N12 N11 C15 C14 0.7(3) . . . . ?
B N11 C15 C14 -173.7(2) . . . . ?
N12 N11 C15 C17 -179.4(2) . . . . ?
B N11 C15 C17 6.3(4) . . . . ?
C13 C14 C15 N11 -0.2(3) . . . . ?
C13 C14 C15 C17 179.8(3) . . . . ?
N31 B N21 C25 126.7(2) . . . . ?
N11 B N21 C25 -114.6(2) . . . . ?
N31 B N21 N22 -65.6(2) . . . . ?
N11 B N21 N22 53.1(2) . . . . ?
C25 N21 N22 C23 0.8(2) . . . . ?
B N21 N22 C23 -169.16(18) . . . . ?
C25 N21 N22 Ir 179.51(14) . . . . ?
B N21 N22 Ir 9.6(2) . . . . ?
C7 Ir N22 C23 -47.8(2) . . . . ?
C1 Ir N22 C23 19.1(15) . . . . ?
N12 Ir N22 C23 127.1(2) . . . . ?
N32 Ir N22 C23 -147.1(2) . . . . ?
C7 Ir N22 N21 133.97(14) . . . . ?
C1 Ir N22 N21 -159.1(14) . . . . ?
N12 Ir N22 N21 -51.19(14) . . . . ?
N32 Ir N22 N21 34.69(14) . . . . ?
N21 N22 C23 C24 -0.9(2) . . . . ?
Ir N22 C23 C24 -179.26(15) . . . . ?
N21 N22 C23 C26 176.36(18) . . . . ?
Ir N22 C23 C26 -2.0(3) . . . . ?
N22 C23 C24 C25 0.6(2) . . . . ?
C26 C23 C24 C25 -176.4(2) . . . . ?
N22 N21 C25 C24 -0.4(2) . . . . ?
B N21 C25 C24 168.3(2) . . . . ?
N22 N21 C25 C27 179.3(2) . . . . ?
B N21 C25 C27 -11.9(4) . . . . ?
C23 C24 C25 N21 -0.1(3) . . . . ?
C23 C24 C25 C27 -179.8(2) . . . . ?
N11 B N31 C35 122.1(2) . . . . ?
N21 B N31 C35 -119.4(2) . . . . ?
N11 B N31 N32 -58.9(2) . . . . ?
N21 B N31 N32 59.6(3) . . . . ?
C35 N31 N32 C33 0.1(2) . . . . ?
B N31 N32 C33 -179.08(19) . . . . ?
C35 N31 N32 Ir 178.31(14) . . . . ?
B N31 N32 Ir -0.9(2) . . . . ?
C7 Ir N32 C33 38.8(2) . . . . ?
C1 Ir N32 C33 -41.3(2) . . . . ?
N12 Ir N32 C33 -139.7(2) . . . . ?
N22 Ir N32 C33 137.9(2) . . . . ?
C7 Ir N32 N31 -138.78(15) . . . . ?
C1 Ir N32 N31 141.06(15) . . . . ?
N12 Ir N32 N31 42.75(15) . . . . ?
N22 Ir N32 N31 -39.67(15) . . . . ?
N31 N32 C33 C34 0.0(2) . . . . ?
Ir N32 C33 C34 -177.84(15) . . . . ?
N31 N32 C33 C36 178.92(19) . . . . ?
Ir N32 C33 C36 1.1(3) . . . . ?
N32 C33 C34 C35 0.0(2) . . . . ?
C36 C33 C34 C35 -178.9(2) . . . . ?
N32 N31 C35 C34 -0.1(2) . . . . ?
B N31 C35 C34 179.0(2) . . . . ?
N32 N31 C35 C37 -179.4(2) . . . . ?
B N31 C35 C37 -0.3(4) . . . . ?
C33 C34 C35 N31 0.1(2) . . . . ?
C33 C34 C35 C37 179.3(2) . . . . ?
