#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:35:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180146 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/43/7104386.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_7104386
loop_
_publ_author_name
'Tsoureas, Nikolaos'
'Haddow, Mairi F'
'Hamilton, Alex'
'Owen, Gareth R'
_publ_section_title
;
 A new family of metallaboratrane complexes based on 7-azaindole: B-H
 activation mediated by carbon monoxide.
;
_journal_issue                   18
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2538
_journal_page_last               2540
_journal_paper_doi               10.1039/b822678d
_journal_volume                  34
_journal_year                    2009
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C39 H37 B Ir N7 O, C7 H8'
_chemical_formula_sum            'C46 H45 B Ir N7 O'
_chemical_formula_weight         914.90
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 104.9800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.75060(10)
_cell_length_b                   14.8856(2)
_cell_length_c                   14.0027(2)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.9815
_cell_measurement_theta_min      3.012
_cell_volume                     1963.33(4)
_computing_cell_refinement       'Apex II (Bruker-AXS, 2007)'
_computing_data_collection       'Apex II (Bruker-AXS, 2007)'
_computing_data_reduction
;
SAINT v7.34A (Bruker-AXS, 2007) & XPREP v2005/4 (Bruker-AXS, 2005)
;
_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      173(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker-AXS Kappa'
_diffrn_measurement_method       'ω & φ 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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30024
_diffrn_reflns_theta_full        30.57
_diffrn_reflns_theta_max         30.57
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    3.447
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs - bruker 2008'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.004(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         11606
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.891
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0485
_refine_ls_wR_factor_ref         0.0505
_reflns_number_gt                10471
_reflns_number_total             11606
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822678d.txt
_cod_data_source_block           nt_irb_0m
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7104386
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.492501(10) 0.900707(12) 0.614308(6) 0.01115(3) Uani 1 1 d . . .
N1 N 0.3901(3) 0.77711(16) 0.62287(18) 0.0127(5) Uani 1 1 d . . .
N2 N 0.4195(3) 0.81896(18) 0.7896(2) 0.0123(6) Uani 1 1 d . . .
N3 N 0.6906(3) 0.82566(16) 0.66722(18) 0.0139(5) Uani 1 1 d . . .
N4 N 0.6696(3) 0.87843(14) 0.82175(17) 0.0126(5) Uani 1 1 d . . .
N5 N 0.2333(3) 0.95710(18) 0.8415(2) 0.0190(6) Uani 1 1 d . . .
N6 N 0.4734(3) 0.98457(18) 0.8301(2) 0.0132(6) Uani 1 1 d . . .
N7 N 0.4966(2) 0.9058(5) 0.38509(14) 0.0144(5) Uani 1 1 d . . .
O1 O 0.6306(3) 1.08099(15) 0.63950(17) 0.0230(5) Uani 1 1 d . . .
B1 B 0.5095(3) 0.9021(5) 0.77567(19) 0.0135(5) Uani 1 1 d . . .
C1 C 0.3424(3) 0.7130(2) 0.5552(2) 0.0147(6) Uani 1 1 d . . .
H1 H 0.3519 0.7211 0.4914 0.018 Uiso 1 1 calc R . .
C2 C 0.2786(4) 0.6344(2) 0.5775(2) 0.0181(7) Uani 1 1 d . . .
H2 H 0.2449 0.5921 0.5282 0.022 Uiso 1 1 calc R . .
C3 C 0.2650(3) 0.6187(2) 0.6723(2) 0.0186(7) Uani 1 1 d . . .
H3 H 0.2240 0.5658 0.6872 0.022 Uiso 1 1 calc R . .
C4 C 0.3135(3) 0.6831(2) 0.7442(2) 0.0143(6) Uani 1 1 d . . .
C5 C 0.3748(3) 0.76160(19) 0.7137(2) 0.0123(6) Uani 1 1 d . . .
C6 C 0.3280(4) 0.6962(2) 0.8481(3) 0.0156(7) Uani 1 1 d . . .
H6 H 0.2999 0.6568 0.8910 0.019 Uiso 1 1 calc R . .
C7 C 0.3918(4) 0.7787(3) 0.8716(3) 0.0148(8) Uani 1 1 d . . .
H7 H 0.4133 0.8041 0.9344 0.018 Uiso 1 1 calc R . .
C8 C 0.7694(3) 0.7753(2) 0.6221(2) 0.0166(6) Uani 1 1 d . . .
H8 H 0.7370 0.7660 0.5544 0.020 Uiso 1 1 calc R . .
C9 C 0.8972(4) 0.7367(2) 0.6722(3) 0.0200(7) Uani 1 1 d . . .
H9 H 0.9489 0.7037 0.6371 0.024 Uiso 1 1 calc R . .
C10 C 0.9491(3) 0.7463(2) 0.7736(2) 0.0185(7) Uani 1 1 d . . .
H10 H 1.0359 0.7216 0.8069 0.022 Uiso 1 1 calc R . .
C11 C 0.8667(3) 0.7943(2) 0.8240(2) 0.0157(6) Uani 1 1 d . . .
C12 C 0.7410(3) 0.83236(19) 0.7659(2) 0.0140(6) Uani 1 1 d . . .
C13 C 0.8705(4) 0.8184(2) 0.9230(2) 0.0193(7) Uani 1 1 d . . .
H13 H 0.9408 0.8036 0.9795 0.023 Uiso 1 1 calc R . .
C14 C 0.7506(3) 0.8678(2) 0.9188(2) 0.0180(6) Uani 1 1 d . . .
H14 H 0.7263 0.8913 0.9738 0.022 Uiso 1 1 calc R . .
C15 C 0.1258(4) 0.9945(2) 0.8700(3) 0.0236(7) Uani 1 1 d . . .
H15 H 0.0441 0.9604 0.8637 0.028 Uiso 1 1 calc R . .
C16 C 0.1272(4) 1.0813(2) 0.9086(3) 0.0272(8) Uani 1 1 d . . .
H16 H 0.0483 1.1031 0.9269 0.033 Uiso 1 1 calc R . .
C17 C 0.2465(4) 1.1346(2) 0.9195(2) 0.0254(8) Uani 1 1 d . . .
H17 H 0.2496 1.1925 0.9447 0.030 Uiso 1 1 calc R . .
C18 C 0.3626(4) 1.0980(2) 0.8911(3) 0.0189(8) Uani 1 1 d . . .
C19 C 0.3474(4) 1.0095(3) 0.8524(3) 0.0161(8) Uani 1 1 d . . .
C20 C 0.5006(4) 1.1271(2) 0.8919(2) 0.0216(7) Uani 1 1 d . . .
H20 H 0.5408 1.1827 0.9131 0.026 Uiso 1 1 calc R . .
C21 C 0.5640(4) 1.0576(2) 0.8556(2) 0.0176(7) Uani 1 1 d . . .
H21 H 0.6563 1.0592 0.8488 0.021 Uiso 1 1 calc R . .
C22 C 0.2823(3) 0.95600(19) 0.5825(2) 0.0127(6) Uani 1 1 d . . .
H22 H 0.2443 0.9383 0.6381 0.015 Uiso 1 1 calc R . .
C23 C 0.1824(3) 0.9137(3) 0.4904(2) 0.0141(7) Uani 1 1 d . . .
H23A H 0.1562 0.9595 0.4397 0.017 Uiso 1 1 calc R . .
H23B H 0.2341 0.8674 0.4656 0.017 Uiso 1 1 calc R . .
C24 C 0.0458(3) 0.8720(2) 0.5064(2) 0.0188(7) Uani 1 1 d . . .
H24A H 0.0074 0.8308 0.4525 0.023 Uiso 1 1 calc R . .
H24B H 0.0702 0.8372 0.5670 0.023 Uiso 1 1 calc R . .
C25 C -0.0700(3) 0.9393(2) 0.5127(2) 0.0198(7) Uani 1 1 d . . .
H25A H -0.0827 0.9812 0.4581 0.024 Uiso 1 1 calc R . .
H25B H -0.1587 0.9071 0.5051 0.024 Uiso 1 1 calc R . .
C26 C -0.0387(3) 0.9915(2) 0.6082(2) 0.0207(7) Uani 1 1 d . . .
H26 H -0.0810 0.9723 0.6570 0.025 Uiso 1 1 calc R . .
C27 C 0.0459(4) 1.0636(2) 0.6272(2) 0.0206(7) Uani 1 1 d . . .
H27 H 0.0546 1.0932 0.6870 0.025 Uiso 1 1 calc R . .
C28 C 0.1268(4) 1.0993(2) 0.5591(2) 0.0197(7) Uani 1 1 d . . .
H28A H 0.1334 1.1642 0.5658 0.024 Uiso 1 1 calc R . .
H28B H 0.0759 1.0856 0.4915 0.024 Uiso 1 1 calc R . .
C29 C 0.2776(4) 1.0595(2) 0.5803(2) 0.0167(6) Uani 1 1 d . . .
H29A H 0.3222 1.0805 0.5300 0.020 Uiso 1 1 calc R . .
H29B H 0.3330 1.0821 0.6435 0.020 Uiso 1 1 calc R . .
C30 C 0.5782(3) 1.0119(2) 0.6300(2) 0.0156(6) Uani 1 1 d . . .
C31 C 0.4871(3) 0.8936(4) 0.46481(19) 0.0139(7) Uani 1 1 d . . .
C32 C 0.5076(3) 0.92403(18) 0.2889(2) 0.0138(7) Uani 1 1 d . . .
C33 C 0.5860(3) 0.8635(2) 0.2470(2) 0.0172(6) Uani 1 1 d . . .
C34 C 0.6537(4) 0.7824(2) 0.3034(2) 0.0240(8) Uani 1 1 d . . .
H34A H 0.7036 0.7492 0.2642 0.036 Uiso 1 1 calc R . .
H34B H 0.5817 0.7451 0.3184 0.036 Uiso 1 1 calc R . .
H34C H 0.7192 0.8011 0.3638 0.036 Uiso 1 1 calc R . .
C35 C 0.5953(3) 0.88187(19) 0.1515(2) 0.0176(8) Uani 1 1 d . . .
H35 H 0.6464 0.8437 0.1209 0.021 Uiso 1 1 calc R . .
C36 C 0.5286(4) 0.9571(2) 0.1014(2) 0.0214(7) Uani 1 1 d . . .
H36 H 0.5351 0.9685 0.0374 0.026 Uiso 1 1 calc R . .
C37 C 0.4524(4) 1.0156(2) 0.1455(2) 0.0184(7) Uani 1 1 d . . .
H37 H 0.4089 1.0656 0.1107 0.022 Uiso 1 1 calc R . .
C38 C 0.4402(3) 1.0002(2) 0.2412(2) 0.0151(6) Uani 1 1 d . . .
C39 C 0.3568(4) 1.0619(2) 0.2893(2) 0.0209(7) Uani 1 1 d . . .
H39A H 0.2801 1.0293 0.3045 0.031 Uiso 1 1 calc R . .
H39B H 0.3191 1.1104 0.2451 0.031 Uiso 1 1 calc R . .
H39C H 0.4176 1.0856 0.3492 0.031 Uiso 1 1 calc R . .
C40 C -0.0455(6) 1.0057(3) 0.1469(4) 0.0555(13) Uani 1 1 d . . .
H40A H -0.1454 0.9941 0.1347 0.083 Uiso 1 1 calc R . .
H40B H -0.0267 1.0339 0.0900 0.083 Uiso 1 1 calc R . .
H40C H -0.0157 1.0447 0.2031 0.083 Uiso 1 1 calc R . .
C41 C 0.0346(4) 0.9187(3) 0.1673(3) 0.0360(12) Uani 1 1 d . . .
C42 C 0.1391(3) 0.8979(5) 0.1218(2) 0.0361(8) Uani 1 1 d . . .
H42 H 0.1608 0.9382 0.0771 0.043 Uiso 1 1 calc R . .
C43 C 0.2122(5) 0.8185(3) 0.1413(4) 0.0476(12) Uani 1 1 d . . .
H43 H 0.2827 0.8055 0.1096 0.057 Uiso 1 1 calc R . .
C44 C 0.1825(6) 0.7576(3) 0.2074(4) 0.0543(14) Uani 1 1 d . . .
H44 H 0.2314 0.7034 0.2195 0.065 Uiso 1 1 calc R . .
C45 C 0.0809(6) 0.7777(3) 0.2544(4) 0.0560(14) Uani 1 1 d . . .
H45 H 0.0625 0.7383 0.3012 0.067 Uiso 1 1 calc R . .
C46 C 0.0033(5) 0.8582(3) 0.2323(3) 0.0414(11) Uani 1 1 d . . .
H46 H -0.0696 0.8703 0.2620 0.050 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
C30 Ir1 C31 93.33(18) . . ?
C30 Ir1 N1 169.44(11) . . ?
C31 Ir1 N1 97.09(16) . . ?
C30 Ir1 C22 93.43(12) . . ?
C31 Ir1 C22 92.08(12) . . ?
N1 Ir1 C22 84.59(10) . . ?
C30 Ir1 N3 94.85(12) . . ?
C31 Ir1 N3 96.05(12) . . ?
N1 Ir1 N3 85.68(9) . . ?
C22 Ir1 N3 168.02(10) . . ?
C30 Ir1 B1 87.6(2) . . ?
C31 Ir1 B1 176.4(2) . . ?
N1 Ir1 B1 82.09(19) . . ?
C22 Ir1 B1 91.35(13) . . ?
N3 Ir1 B1 80.38(13) . . ?
C5 N1 C1 116.4(3) . . ?
C5 N1 Ir1 112.01(19) . . ?
C1 N1 Ir1 131.6(2) . . ?
C5 N2 C7 106.8(3) . . ?
C5 N2 B1 118.9(3) . . ?
C7 N2 B1 133.3(3) . . ?
C8 N3 C12 115.0(3) . . ?
C8 N3 Ir1 133.5(2) . . ?
C12 N3 Ir1 111.47(19) . . ?
C12 N4 C14 105.0(2) . . ?
C12 N4 B1 118.7(3) . . ?
C14 N4 B1 132.9(2) . . ?
C15 N5 C19 114.7(3) . . ?
C21 N6 C19 105.8(3) . . ?
C21 N6 B1 122.9(3) . . ?
C19 N6 B1 130.8(3) . . ?
C31 N7 C32 177.8(7) . . ?
N6 B1 N2 111.37(19) . . ?
N6 B1 N4 107.9(3) . . ?
N2 B1 N4 107.7(4) . . ?
N6 B1 Ir1 123.1(3) . . ?
N2 B1 Ir1 102.9(3) . . ?
N4 B1 Ir1 102.79(16) . . ?
N1 C1 C2 122.1(3) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C4 C3 C2 118.7(3) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 116.2(3) . . ?
C3 C4 C6 139.2(3) . . ?
C5 C4 C6 104.6(3) . . ?
N1 C5 N2 123.3(3) . . ?
N1 C5 C4 125.7(3) . . ?
N2 C5 C4 111.0(3) . . ?
C7 C6 C4 106.4(3) . . ?
C7 C6 H6 126.8 . . ?
C4 C6 H6 126.8 . . ?
C6 C7 N2 111.2(3) . . ?
C6 C7 H7 124.4 . . ?
N2 C7 H7 124.4 . . ?
N3 C8 C9 122.9(3) . . ?
N3 C8 H8 118.6 . . ?
C9 C8 H8 118.6 . . ?
C10 C9 C8 121.2(3) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 117.7(3) . . ?
C9 C10 H10 121.1 . . ?
C11 C10 H10 121.1 . . ?
C10 C11 C12 116.4(3) . . ?
C10 C11 C13 138.4(3) . . ?
C12 C11 C13 105.1(3) . . ?
N3 C12 N4 121.5(3) . . ?
N3 C12 C11 126.7(3) . . ?
N4 C12 C11 111.8(3) . . ?
C14 C13 C11 106.7(3) . . ?
C14 C13 H13 126.7 . . ?
C11 C13 H13 126.7 . . ?
C13 C14 N4 111.4(3) . . ?
C13 C14 H14 124.3 . . ?
N4 C14 H14 124.3 . . ?
N5 C15 C16 124.8(3) . . ?
N5 C15 H15 117.6 . . ?
C16 C15 H15 117.6 . . ?
C17 C16 C15 119.7(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 117.6(3) . . ?
C16 C17 H17 121.2 . . ?
C18 C17 H17 121.2 . . ?
C17 C18 C20 135.8(3) . . ?
C17 C18 C19 117.1(4) . . ?
C20 C18 C19 107.1(3) . . ?
N5 C19 N6 125.1(3) . . ?
N5 C19 C18 126.1(4) . . ?
N6 C19 C18 108.8(3) . . ?
C21 C20 C18 106.6(3) . . ?
C21 C20 H20 126.7 . . ?
C18 C20 H20 126.7 . . ?
C20 C21 N6 111.7(3) . . ?
C20 C21 H21 124.2 . . ?
N6 C21 H21 124.2 . . ?
C23 C22 C29 112.6(3) . . ?
C23 C22 Ir1 112.40(19) . . ?
C29 C22 Ir1 114.2(2) . . ?
C23 C22 H22 105.6 . . ?
C29 C22 H22 105.6 . . ?
Ir1 C22 H22 105.6 . . ?
C24 C23 C22 115.4(2) . . ?
C24 C23 H23A 108.4 . . ?
C22 C23 H23A 108.4 . . ?
C24 C23 H23B 108.4 . . ?
C22 C23 H23B 108.4 . . ?
H23A C23 H23B 107.5 . . ?
C25 C24 C23 115.1(3) . . ?
C25 C24 H24A 108.5 . . ?
C23 C24 H24A 108.5 . . ?
C25 C24 H24B 108.5 . . ?
C23 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
C26 C25 C24 113.9(3) . . ?
C26 C25 H25A 108.8 . . ?
C24 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
C24 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C27 C26 C25 124.3(3) . . ?
C27 C26 H26 117.9 . . ?
C25 C26 H26 117.9 . . ?
C26 C27 C28 124.2(3) . . ?
C26 C27 H27 117.9 . . ?
C28 C27 H27 117.9 . . ?
C27 C28 C29 112.2(3) . . ?
C27 C28 H28A 109.2 . . ?
C29 C28 H28A 109.2 . . ?
C27 C28 H28B 109.2 . . ?
C29 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C22 C29 C28 114.2(3) . . ?
C22 C29 H29A 108.7 . . ?
C28 C29 H29A 108.7 . . ?
C22 C29 H29B 108.7 . . ?
C28 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
O1 C30 Ir1 179.6(3) . . ?
N7 C31 Ir1 166.7(5) . . ?
C38 C32 C33 124.3(3) . . ?
C38 C32 N7 118.2(3) . . ?
C33 C32 N7 117.5(3) . . ?
C35 C33 C32 116.9(3) . . ?
C35 C33 C34 122.4(3) . . ?
C32 C33 C34 120.6(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C33 120.3(3) . . ?
C36 C35 H35 119.8 . . ?
C33 C35 H35 119.8 . . ?
C37 C36 C35 121.0(3) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C36 C37 C38 120.9(3) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C32 C38 C37 116.6(3) . . ?
C32 C38 C39 121.9(3) . . ?
C37 C38 C39 121.5(3) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C46 C41 C42 118.8(5) . . ?
C46 C41 C40 120.0(4) . . ?
C42 C41 C40 121.3(5) . . ?
C41 C42 C43 120.8(5) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C42 C43 C44 120.8(4) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C45 C44 C43 119.2(5) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C44 C45 C46 119.9(4) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C41 C46 C45 120.5(4) . . ?
C41 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
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
Ir1 C30 1.841(3) . ?
Ir1 C31 2.083(3) . ?
Ir1 N1 2.111(2) . ?
Ir1 C22 2.146(3) . ?
Ir1 N3 2.188(3) . ?
Ir1 B1 2.222(3) . ?
N1 C5 1.338(4) . ?
N1 C1 1.341(4) . ?
N2 C5 1.345(4) . ?
N2 C7 1.382(5) . ?
N2 B1 1.558(7) . ?
N3 C8 1.342(4) . ?
N3 C12 1.345(4) . ?
N4 C12 1.359(4) . ?
N4 C14 1.393(4) . ?
N4 B1 1.567(4) . ?
N5 C15 1.336(4) . ?
N5 C19 1.335(5) . ?
N6 C21 1.388(4) . ?
N6 C19 1.394(5) . ?
N6 B1 1.534(7) . ?
N7 C31 1.158(3) . ?
N7 C32 1.405(3) . ?
O1 C30 1.141(4) . ?
C1 C2 1.397(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.387(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.428(4) . ?
C4 C6 1.438(4) . ?
C6 C7 1.377(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.386(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.386(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.395(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.403(4) . ?
C11 C13 1.424(4) . ?
C13 C14 1.370(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.399(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.383(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.404(5) . ?
C17 H17 0.9300 . ?
C18 C20 1.411(5) . ?
C18 C19 1.418(5) . ?
C20 C21 1.369(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.537(4) . ?
C22 C29 1.541(4) . ?
C22 H22 0.9800 . ?
C23 C24 1.536(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.529(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.507(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.338(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.484(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.542(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C32 C38 1.391(4) . ?
C32 C33 1.404(4) . ?
C33 C35 1.391(4) . ?
C33 C34 1.498(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.391(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.387(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.396(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.497(4) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.501(6) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C46 1.369(6) . ?
C41 C42 1.370(6) . ?
C42 C43 1.371(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.378(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.357(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.408(7) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
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
C30 Ir1 N1 C5 -8.1(8) . . . . ?
C31 Ir1 N1 C5 -179.1(2) . . . . ?
C22 Ir1 N1 C5 -87.7(2) . . . . ?
N3 Ir1 N1 C5 85.3(2) . . . . ?
B1 Ir1 N1 C5 4.4(2) . . . . ?
C30 Ir1 N1 C1 173.5(6) . . . . ?
C31 Ir1 N1 C1 2.4(3) . . . . ?
C22 Ir1 N1 C1 93.9(3) . . . . ?
N3 Ir1 N1 C1 -93.1(3) . . . . ?
B1 Ir1 N1 C1 -174.0(3) . . . . ?
C30 Ir1 N3 C8 -106.2(3) . . . . ?
C31 Ir1 N3 C8 -12.3(3) . . . . ?
N1 Ir1 N3 C8 84.4(3) . . . . ?
C22 Ir1 N3 C8 120.2(5) . . . . ?
B1 Ir1 N3 C8 167.0(3) . . . . ?
C30 Ir1 N3 C12 74.1(2) . . . . ?
C31 Ir1 N3 C12 168.0(2) . . . . ?
N1 Ir1 N3 C12 -95.3(2) . . . . ?
C22 Ir1 N3 C12 -59.5(6) . . . . ?
B1 Ir1 N3 C12 -12.6(3) . . . . ?
C21 N6 B1 N2 159.7(2) . . . . ?
C19 N6 B1 N2 -29.7(5) . . . . ?
C21 N6 B1 N4 41.7(4) . . . . ?
C19 N6 B1 N4 -147.6(3) . . . . ?
C21 N6 B1 Ir1 -77.5(3) . . . . ?
C19 N6 B1 Ir1 93.1(4) . . . . ?
C5 N2 B1 N6 143.5(3) . . . . ?
C7 N2 B1 N6 -50.1(5) . . . . ?
C5 N2 B1 N4 -98.3(3) . . . . ?
C7 N2 B1 N4 68.0(5) . . . . ?
C5 N2 B1 Ir1 9.8(4) . . . . ?
C7 N2 B1 Ir1 176.2(3) . . . . ?
C12 N4 B1 N6 -155.5(2) . . . . ?
C14 N4 B1 N6 49.0(6) . . . . ?
C12 N4 B1 N2 84.1(3) . . . . ?
C14 N4 B1 N2 -71.4(5) . . . . ?
C12 N4 B1 Ir1 -24.1(4) . . . . ?
C14 N4 B1 Ir1 -179.6(2) . . . . ?
C30 Ir1 B1 N6 44.1(3) . . . . ?
C31 Ir1 B1 N6 149(4) . . . . ?
N1 Ir1 B1 N6 -133.6(3) . . . . ?
C22 Ir1 B1 N6 -49.2(3) . . . . ?
N3 Ir1 B1 N6 139.5(3) . . . . ?
C30 Ir1 B1 N2 170.7(3) . . . . ?
C31 Ir1 B1 N2 -84(4) . . . . ?
N1 Ir1 B1 N2 -7.0(2) . . . . ?
C22 Ir1 B1 N2 77.3(3) . . . . ?
N3 Ir1 B1 N2 -94.0(3) . . . . ?
C30 Ir1 B1 N4 -77.5(3) . . . . ?
C31 Ir1 B1 N4 28(4) . . . . ?
N1 Ir1 B1 N4 104.8(3) . . . . ?
C22 Ir1 B1 N4 -170.9(3) . . . . ?
N3 Ir1 B1 N4 17.9(3) . . . . ?
C5 N1 C1 C2 0.6(5) . . . . ?
Ir1 N1 C1 C2 179.0(2) . . . . ?
N1 C1 C2 C3 -1.4(5) . . . . ?
C1 C2 C3 C4 1.1(5) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C2 C3 C4 C6 -176.9(4) . . . . ?
C1 N1 C5 N2 178.9(3) . . . . ?
Ir1 N1 C5 N2 0.3(4) . . . . ?
C1 N1 C5 C4 0.5(5) . . . . ?
Ir1 N1 C5 C4 -178.2(2) . . . . ?
C7 N2 C5 N1 -177.3(3) . . . . ?
B1 N2 C5 N1 -7.6(5) . . . . ?
C7 N2 C5 C4 1.4(4) . . . . ?
B1 N2 C5 C4 171.0(3) . . . . ?
C3 C4 C5 N1 -0.7(5) . . . . ?
C6 C4 C5 N1 177.1(3) . . . . ?
C3 C4 C5 N2 -179.3(3) . . . . ?
C6 C4 C5 N2 -1.5(4) . . . . ?
C3 C4 C6 C7 178.0(4) . . . . ?
C5 C4 C6 C7 1.1(4) . . . . ?
C4 C6 C7 N2 -0.3(4) . . . . ?
C5 N2 C7 C6 -0.7(4) . . . . ?
B1 N2 C7 C6 -168.2(4) . . . . ?
C12 N3 C8 C9 -3.2(4) . . . . ?
Ir1 N3 C8 C9 177.1(2) . . . . ?
N3 C8 C9 C10 1.7(5) . . . . ?
C8 C9 C10 C11 1.6(4) . . . . ?
C9 C10 C11 C12 -3.1(4) . . . . ?
C9 C10 C11 C13 177.0(4) . . . . ?
C8 N3 C12 N4 -177.6(3) . . . . ?
Ir1 N3 C12 N4 2.2(3) . . . . ?
C8 N3 C12 C11 1.6(4) . . . . ?
Ir1 N3 C12 C11 -178.7(2) . . . . ?
C14 N4 C12 N3 177.9(3) . . . . ?
B1 N4 C12 N3 16.3(4) . . . . ?
C14 N4 C12 C11 -1.3(3) . . . . ?
B1 N4 C12 C11 -163.0(3) . . . . ?
C10 C11 C12 N3 1.6(5) . . . . ?
C13 C11 C12 N3 -178.5(3) . . . . ?
C10 C11 C12 N4 -179.2(3) . . . . ?
C13 C11 C12 N4 0.7(3) . . . . ?
C10 C11 C13 C14 -179.9(4) . . . . ?
C12 C11 C13 C14 0.2(3) . . . . ?
C11 C13 C14 N4 -1.0(4) . . . . ?
C12 N4 C14 C13 1.4(3) . . . . ?
B1 N4 C14 C13 159.3(4) . . . . ?
C19 N5 C15 C16 -0.1(5) . . . . ?
N5 C15 C16 C17 0.0(5) . . . . ?
C15 C16 C17 C18 -0.3(5) . . . . ?
C16 C17 C18 C20 -178.2(4) . . . . ?
C16 C17 C18 C19 0.7(5) . . . . ?
C15 N5 C19 N6 178.4(3) . . . . ?
C15 N5 C19 C18 0.6(5) . . . . ?
C21 N6 C19 N5 -178.0(3) . . . . ?
B1 N6 C19 N5 10.2(6) . . . . ?
C21 N6 C19 C18 0.2(4) . . . . ?
B1 N6 C19 C18 -171.7(3) . . . . ?
C17 C18 C19 N5 -0.9(6) . . . . ?
C20 C18 C19 N5 178.3(3) . . . . ?
C17 C18 C19 N6 -179.0(3) . . . . ?
C20 C18 C19 N6 0.1(4) . . . . ?
C17 C18 C20 C21 178.5(4) . . . . ?
C19 C18 C20 C21 -0.4(4) . . . . ?
C18 C20 C21 N6 0.5(4) . . . . ?
C19 N6 C21 C20 -0.4(4) . . . . ?
B1 N6 C21 C20 172.2(3) . . . . ?
C30 Ir1 C22 C23 131.9(2) . . . . ?
C31 Ir1 C22 C23 38.4(2) . . . . ?
N1 Ir1 C22 C23 -58.5(2) . . . . ?
N3 Ir1 C22 C23 -94.4(5) . . . . ?
B1 Ir1 C22 C23 -140.5(3) . . . . ?
C30 Ir1 C22 C29 2.1(2) . . . . ?
C31 Ir1 C22 C29 -91.4(3) . . . . ?
N1 Ir1 C22 C29 171.7(2) . . . . ?
N3 Ir1 C22 C29 135.8(4) . . . . ?
B1 Ir1 C22 C29 89.8(3) . . . . ?
C29 C22 C23 C24 -105.3(3) . . . . ?
Ir1 C22 C23 C24 124.1(3) . . . . ?
C22 C23 C24 C25 77.1(4) . . . . ?
C23 C24 C25 C26 -73.4(3) . . . . ?
C24 C25 C26 C27 81.0(4) . . . . ?
C25 C26 C27 C28 -3.4(5) . . . . ?
C26 C27 C28 C29 -91.9(4) . . . . ?
C23 C22 C29 C28 51.2(3) . . . . ?
Ir1 C22 C29 C28 -179.1(2) . . . . ?
C27 C28 C29 C22 53.0(4) . . . . ?
C31 Ir1 C30 O1 80(39) . . . . ?
N1 Ir1 C30 O1 -91(38) . . . . ?
C22 Ir1 C30 O1 -12(39) . . . . ?
N3 Ir1 C30 O1 177(100) . . . . ?
B1 Ir1 C30 O1 -103(39) . . . . ?
C32 N7 C31 Ir1 -31(8) . . . . ?
C30 Ir1 C31 N7 0.3(15) . . . . ?
N1 Ir1 C31 N7 178.6(14) . . . . ?
C22 Ir1 C31 N7 93.8(15) . . . . ?
N3 Ir1 C31 N7 -95.0(15) . . . . ?
B1 Ir1 C31 N7 -105(5) . . . . ?
C31 N7 C32 C38 -29(7) . . . . ?
C31 N7 C32 C33 151(7) . . . . ?
C38 C32 C33 C35 -0.1(5) . . . . ?
N7 C32 C33 C35 179.5(3) . . . . ?
C38 C32 C33 C34 -179.2(3) . . . . ?
N7 C32 C33 C34 0.4(5) . . . . ?
C32 C33 C35 C36 -0.2(5) . . . . ?
C34 C33 C35 C36 178.9(3) . . . . ?
C33 C35 C36 C37 0.4(5) . . . . ?
C35 C36 C37 C38 -0.2(5) . . . . ?
C33 C32 C38 C37 0.2(5) . . . . ?
N7 C32 C38 C37 -179.4(3) . . . . ?
C33 C32 C38 C39 179.4(3) . . . . ?
N7 C32 C38 C39 -0.3(5) . . . . ?
C36 C37 C38 C32 -0.1(5) . . . . ?
C36 C37 C38 C39 -179.2(3) . . . . ?
C46 C41 C42 C43 -0.5(6) . . . . ?
C40 C41 C42 C43 179.6(4) . . . . ?
C41 C42 C43 C44 -0.1(7) . . . . ?
C42 C43 C44 C45 -1.0(7) . . . . ?
C43 C44 C45 C46 2.7(7) . . . . ?
C42 C41 C46 C45 2.3(6) . . . . ?
C40 C41 C46 C45 -177.9(4) . . . . ?
C44 C45 C46 C41 -3.4(7) . . . . ?
