#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:55:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178588 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/99/4069965.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_4069965
loop_
_publ_author_name
'Lara, Patricia'
'López-Serrano, Joaquín'
'Maya, Celia'
'Paneque, Margarita'
'Poveda, Manuel L.'
'Sánchez, Luis J.'
'Valpuesta, José E. V.'
'Carmona, Ernesto'
_publ_section_title
;
 Ethylene Coordination and Acetylene Dimerization at
 Tp′IrIIICenters
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4649
_journal_paper_doi               10.1021/om900541r
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C38 H42 B Ir N6, 0.5(C2 Cl6)'
_chemical_formula_sum            'C39 H42 B Cl3 Ir N6'
_chemical_formula_weight         904.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.789(2)
_cell_angle_beta                 102.805(2)
_cell_angle_gamma                105.430(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8120(3)
_cell_length_b                   11.2353(4)
_cell_length_c                   18.9568(7)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.646
_cell_measurement_theta_min      4.551
_cell_volume                     1756.05(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            54739
_diffrn_reflns_theta_full        36.36
_diffrn_reflns_theta_max         36.36
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    4.070
_exptl_absorpt_correction_T_max  0.425
_exptl_absorpt_correction_T_min  0.283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS, Bruker (2006). APEX 2. Version 2.1. Bruker Analytical
 X-ray Solutions, Madison, Wisconsin, USA.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             902
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         4.617
_refine_diff_density_min         -4.363
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         15854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0533P)²+7.1601P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1074
_reflns_number_gt                15167
_reflns_number_total             15854
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900541r_si_001.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4069965
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ir1 Ir 0.705288(12) 0.652375(9) 0.744506(5) 0.01149(3) Uani 1 1 d .
N1 N 0.5463(3) 0.7389(2) 0.67759(14) 0.0148(4) Uani 1 1 d .
N2 N 0.4378(3) 0.7792(3) 0.70578(14) 0.0155(4) Uani 1 1 d .
N3 N 0.4954(3) 0.5633(2) 0.77520(14) 0.0140(4) Uani 1 1 d .
N4 N 0.4087(3) 0.6331(3) 0.79925(15) 0.0164(4) Uani 1 1 d .
N5 N 0.7372(3) 0.7846(2) 0.83973(14) 0.0141(4) Uani 1 1 d .
N6 N 0.6143(3) 0.8397(2) 0.83283(14) 0.0150(4) Uani 1 1 d .
B B 0.4434(4) 0.7720(3) 0.78687(19) 0.0162(5) Uani 1 1 d .
H H 0.3604 0.8077 0.8007 0.019 Uiso 1 1 calc R
C1 C 0.3175(4) 0.7931(3) 0.65206(18) 0.0210(6) Uani 1 1 d .
H1 H 0.2265 0.8189 0.6582 0.025 Uiso 1 1 calc R
C2 C 0.3488(4) 0.7635(4) 0.58621(19) 0.0233(6) Uani 1 1 d .
H2 H 0.2858 0.7659 0.5389 0.028 Uiso 1 1 calc R
C3 C 0.4946(4) 0.7288(3) 0.60454(17) 0.0173(5) Uani 1 1 d .
C4 C 0.5853(4) 0.6853(3) 0.55760(17) 0.0167(5) Uani 1 1 d .
C5 C 0.5934(4) 0.7340(3) 0.49046(18) 0.0204(5) Uani 1 1 d .
C6 C 0.6853(5) 0.6936(3) 0.44880(19) 0.0222(6) Uani 1 1 d .
H6 H 0.6924 0.7272 0.4039 0.027 Uiso 1 1 calc R
C7 C 0.7666(4) 0.6061(3) 0.47045(18) 0.0211(6) Uani 1 1 d .
C8 C 0.7549(4) 0.5572(3) 0.53674(18) 0.0194(5) Uani 1 1 d .
H8 H 0.8099 0.4970 0.5522 0.023 Uiso 1 1 calc R
C9 C 0.6646(4) 0.5943(3) 0.58094(16) 0.0160(5) Uani 1 1 d .
C10 C 0.5089(6) 0.8282(4) 0.4611(2) 0.0321(8) Uani 1 1 d .
H10A H 0.5633 0.8729 0.4259 0.048 Uiso 1 1 calc R
H10B H 0.5126 0.8871 0.5011 0.048 Uiso 1 1 calc R
H10C H 0.3957 0.7860 0.4371 0.048 Uiso 1 1 calc R
C11 C 0.8605(6) 0.5630(5) 0.4224(2) 0.0322(8) Uani 1 1 d .
H11A H 0.7983 0.5513 0.3717 0.048 Uiso 1 1 calc R
H11B H 0.8794 0.4843 0.4370 0.048 Uiso 1 1 calc R
H11C H 0.9647 0.6254 0.4272 0.048 Uiso 1 1 calc R
C12 C 0.6508(4) 0.5339(3) 0.64971(16) 0.0158(5) Uani 1 1 d .
H12A H 0.7237 0.4795 0.6571 0.019 Uiso 1 1 calc R
H12B H 0.5386 0.4801 0.6427 0.019 Uiso 1 1 calc R
C13 C 0.2980(4) 0.5601(3) 0.82990(19) 0.0200(5) Uani 1 1 d .
H13 H 0.2220 0.5862 0.8506 0.024 Uiso 1 1 calc R
C14 C 0.3133(4) 0.4408(3) 0.8262(2) 0.0210(6) Uani 1 1 d .
H14 H 0.2513 0.3702 0.8436 0.025 Uiso 1 1 calc R
C15 C 0.4403(4) 0.4461(3) 0.79127(17) 0.0159(5) Uani 1 1 d .
C16 C 0.5192(4) 0.3526(3) 0.77485(17) 0.0163(5) Uani 1 1 d .
C17 C 0.4291(4) 0.2281(3) 0.75052(18) 0.0192(5) Uani 1 1 d .
C18 C 0.5122(5) 0.1436(3) 0.7360(2) 0.0232(6) Uani 1 1 d .
H18 H 0.4529 0.0596 0.7207 0.028 Uiso 1 1 calc R
C19 C 0.6780(5) 0.1788(3) 0.7432(2) 0.0236(6) Uani 1 1 d .
C20 C 0.7653(4) 0.3023(3) 0.76694(19) 0.0206(5) Uani 1 1 d .
H20 H 0.8793 0.3269 0.7720 0.025 Uiso 1 1 calc R
C21 C 0.6893(4) 0.3902(3) 0.78345(17) 0.0166(5) Uani 1 1 d .
C22 C 0.2481(5) 0.1853(3) 0.7383(2) 0.0255(7) Uani 1 1 d .
H22A H 0.2056 0.1075 0.7066 0.038 Uiso 1 1 calc R
H22B H 0.2013 0.2486 0.7154 0.038 Uiso 1 1 calc R
H22C H 0.2192 0.1720 0.7851 0.038 Uiso 1 1 calc R
C23 C 0.7648(6) 0.0862(4) 0.7260(3) 0.0343(9) Uani 1 1 d .
H23A H 0.8008 0.0481 0.7702 0.051 Uiso 1 1 calc R
H23B H 0.8590 0.1287 0.7080 0.051 Uiso 1 1 calc R
H23C H 0.6907 0.0217 0.6888 0.051 Uiso 1 1 calc R
C24 C 0.7875(4) 0.5214(3) 0.80999(17) 0.0168(5) Uani 1 1 d .
H24A H 0.9024 0.5301 0.8102 0.020 Uiso 1 1 calc R
H24B H 0.7817 0.5396 0.8606 0.020 Uiso 1 1 calc R
C25 C 0.6599(4) 0.9415(3) 0.88046(17) 0.0169(5) Uani 1 1 d .
H25 H 0.5956 0.9954 0.8856 0.020 Uiso 1 1 calc R
C26 C 0.8150(4) 0.9543(3) 0.92040(18) 0.0187(5) Uani 1 1 d .
H26 H 0.8789 1.0180 0.9575 0.022 Uiso 1 1 calc R
C27 C 0.8584(4) 0.8527(3) 0.89429(16) 0.0145(4) Uani 1 1 d .
C28 C 1.0035(3) 0.8114(3) 0.92723(15) 0.0137(4) Uani 1 1 d .
C29 C 1.1573(4) 0.8718(3) 0.91764(16) 0.0148(4) Uani 1 1 d .
C30 C 1.2908(4) 0.8341(3) 0.95323(17) 0.0177(5) Uani 1 1 d .
H30 H 1.3950 0.8747 0.9463 0.021 Uiso 1 1 calc R
C31 C 1.2755(4) 0.7387(3) 0.99854(17) 0.0188(5) Uani 1 1 d .
C32 C 1.1226(4) 0.6824(3) 1.00988(17) 0.0188(5) Uani 1 1 d .
H32 H 1.1107 0.6182 1.0414 0.023 Uiso 1 1 calc R
C33 C 0.9863(4) 0.7188(3) 0.97571(16) 0.0153(5) Uani 1 1 d .
C34 C 1.1833(4) 0.9795(3) 0.87188(19) 0.0202(5) Uani 1 1 d .
H34A H 1.2995 1.0141 0.8755 0.030 Uiso 1 1 calc R
H34B H 1.1400 1.0436 0.8893 0.030 Uiso 1 1 calc R
H34C H 1.1271 0.9509 0.8211 0.030 Uiso 1 1 calc R
C35 C 1.4210(5) 0.6988(5) 1.0354(2) 0.0303(8) Uani 1 1 d .
H35A H 1.3872 0.6103 1.0422 0.046 Uiso 1 1 calc R
H35B H 1.4705 0.7468 1.0828 0.046 Uiso 1 1 calc R
H35C H 1.5000 0.7131 1.0053 0.046 Uiso 1 1 calc R
C36 C 0.8274(4) 0.6654(3) 0.99621(19) 0.0212(6) Uani 1 1 d .
H36A H 0.8291 0.5882 1.0186 0.032 Uiso 1 1 calc R
H36B H 0.7384 0.6483 0.9525 0.032 Uiso 1 1 calc R
H36C H 0.8117 0.7251 1.0308 0.032 Uiso 1 1 calc R
C37 C 0.9558(4) 0.7012(3) 0.74060(18) 0.0179(5) Uani 1 1 d .
H37A H 1.0364 0.7293 0.7876 0.021 Uiso 1 1 calc R
H37B H 0.9868 0.6461 0.7080 0.021 Uiso 1 1 calc R
C38 C 0.8852(4) 0.7900(3) 0.70780(18) 0.0173(5) Uani 1 1 d .
H38A H 0.8714 0.7907 0.6546 0.021 Uiso 1 1 calc R
H38B H 0.9211 0.8739 0.7341 0.021 Uiso 1 1 calc R
C39 C 0.9414(14) 0.9823(12) 0.5019(7) 0.097(3) Uani 1 1 d .
Cl1 Cl 0.8855(5) 1.0763(4) 0.56170(19) 0.1172(12) Uani 1 1 d .
Cl2 Cl 1.1131(6) 0.9401(5) 0.5464(2) 0.1457(18) Uani 1 1 d .
Cl3 Cl 0.9799(5) 1.0526(5) 0.4262(2) 0.1420(18) Uani 1 1 d .
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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N3 Ir1 C12 94.17(12) . .
N3 Ir1 C24 79.46(11) . .
C12 Ir1 C24 92.08(12) . .
N3 Ir1 N1 82.33(10) . .
C12 Ir1 N1 82.31(11) . .
C24 Ir1 N1 160.50(12) . .
N3 Ir1 C37 158.75(12) . .
C12 Ir1 C37 88.81(13) . .
C24 Ir1 C37 79.41(12) . .
N1 Ir1 C37 118.91(12) . .
N3 Ir1 C38 161.93(11) . .
C12 Ir1 C38 92.48(12) . .
C24 Ir1 C38 117.08(12) . .
N1 Ir1 C38 81.94(11) . .
C37 Ir1 C38 38.04(12) . .
N3 Ir1 N5 82.74(10) . .
C12 Ir1 N5 173.32(11) . .
C24 Ir1 N5 93.16(11) . .
N1 Ir1 N5 91.40(10) . .
C37 Ir1 N5 96.22(11) . .
C38 Ir1 N5 88.82(11) . .
C3 N1 N2 107.4(2) . .
C3 N1 Ir1 129.8(2) . .
N2 N1 Ir1 119.32(19) . .
C1 N2 N1 110.2(3) . .
C1 N2 B 128.9(3) . .
N1 N2 B 119.1(2) . .
C15 N3 N4 108.3(2) . .
C15 N3 Ir1 131.2(2) . .
N4 N3 Ir1 118.8(2) . .
C13 N4 N3 109.0(3) . .
C13 N4 B 131.1(3) . .
N3 N4 B 119.9(2) . .
C27 N5 N6 106.1(2) . .
C27 N5 Ir1 138.4(2) . .
N6 N5 Ir1 112.70(18) . .
C25 N6 N5 110.1(2) . .
C25 N6 B 128.5(3) . .
N5 N6 B 120.3(2) . .
N2 B N6 110.3(3) . .
N2 B N4 106.3(3) . .
N6 B N4 108.1(2) . .
N2 B H 110.7 . .
N6 B H 110.7 . .
N4 B H 110.7 . .
N2 C1 C2 108.3(3) . .
N2 C1 H1 125.8 . .
C2 C1 H1 125.8 . .
C1 C2 C3 105.2(3) . .
C1 C2 H2 127.4 . .
C3 C2 H2 127.4 . .
N1 C3 C2 108.9(3) . .
N1 C3 C4 120.9(3) . .
C2 C3 C4 130.2(3) . .
C5 C4 C9 120.5(3) . .
C5 C4 C3 120.5(3) . .
C9 C4 C3 119.0(3) . .
C6 C5 C4 118.6(3) . .
C6 C5 C10 117.8(3) . .
C4 C5 C10 123.6(3) . .
C7 C6 C5 122.4(3) . .
C7 C6 H6 118.8 . .
C5 C6 H6 118.8 . .
C6 C7 C8 118.1(3) . .
C6 C7 C11 120.3(3) . .
C8 C7 C11 121.6(3) . .
C9 C8 C7 122.0(3) . .
C9 C8 H8 119.0 . .
C7 C8 H8 119.0 . .
C8 C9 C4 118.2(3) . .
C8 C9 C12 119.3(3) . .
C4 C9 C12 122.4(3) . .
C5 C10 H10A 109.5 . .
C5 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C5 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C7 C11 H11A 109.5 . .
C7 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C7 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 Ir1 116.6(2) . .
C9 C12 H12A 108.1 . .
Ir1 C12 H12A 108.1 . .
C9 C12 H12B 108.1 . .
Ir1 C12 H12B 108.1 . .
H12A C12 H12B 107.3 . .
N4 C13 C14 108.7(3) . .
N4 C13 H13 125.6 . .
C14 C13 H13 125.6 . .
C13 C14 C15 105.6(3) . .
C13 C14 H14 127.2 . .
C15 C14 H14 127.2 . .
N3 C15 C14 108.3(3) . .
N3 C15 C16 119.6(3) . .
C14 C15 C16 131.9(3) . .
C21 C16 C17 120.4(3) . .
C21 C16 C15 118.1(3) . .
C17 C16 C15 121.5(3) . .
C18 C17 C16 118.5(3) . .
C18 C17 C22 119.4(3) . .
C16 C17 C22 122.1(3) . .
C19 C18 C17 122.0(3) . .
C19 C18 H18 119.0 . .
C17 C18 H18 119.0 . .
C18 C19 C20 118.8(3) . .
C18 C19 C23 121.0(4) . .
C20 C19 C23 120.2(4) . .
C21 C20 C19 121.7(3) . .
C21 C20 H20 119.1 . .
C19 C20 H20 119.1 . .
C20 C21 C16 118.5(3) . .
C20 C21 C24 120.2(3) . .
C16 C21 C24 121.3(3) . .
C17 C22 H22A 109.5 . .
C17 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C17 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C19 C23 H23A 109.5 . .
C19 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C19 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 Ir1 112.4(2) . .
C21 C24 H24A 109.1 . .
Ir1 C24 H24A 109.1 . .
C21 C24 H24B 109.1 . .
Ir1 C24 H24B 109.1 . .
H24A C24 H24B 107.9 . .
N6 C25 C26 108.7(3) . .
N6 C25 H25 125.6 . .
C26 C25 H25 125.6 . .
C25 C26 C27 104.9(3) . .
C25 C26 H26 127.5 . .
C27 C26 H26 127.5 . .
N5 C27 C26 110.1(3) . .
N5 C27 C28 122.8(3) . .
C26 C27 C28 126.5(3) . .
C29 C28 C33 119.9(3) . .
C29 C28 C27 121.5(3) . .
C33 C28 C27 118.2(3) . .
C30 C29 C28 119.2(3) . .
C30 C29 C34 119.2(3) . .
C28 C29 C34 121.6(3) . .
C31 C30 C29 121.9(3) . .
C31 C30 H30 119.1 . .
C29 C30 H30 119.1 . .
C30 C31 C32 118.4(3) . .
C30 C31 C35 120.8(3) . .
C32 C31 C35 120.8(3) . .
C31 C32 C33 121.3(3) . .
C31 C32 H32 119.4 . .
C33 C32 H32 119.4 . .
C32 C33 C28 119.2(3) . .
C32 C33 C36 119.2(3) . .
C28 C33 C36 121.4(3) . .
C29 C34 H34A 109.5 . .
C29 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C29 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C31 C35 H35A 109.5 . .
C31 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C31 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
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 . .
C38 C37 Ir1 71.24(17) . .
C38 C37 H37A 116.5 . .
Ir1 C37 H37A 116.5 . .
C38 C37 H37B 116.5 . .
Ir1 C37 H37B 116.5 . .
H37A C37 H37B 113.5 . .
C37 C38 Ir1 70.72(18) . .
C37 C38 H38A 116.5 . .
Ir1 C38 H38A 116.5 . .
C37 C38 H38B 116.5 . .
Ir1 C38 H38B 116.5 . .
H38A C38 H38B 113.5 . .
C39 C39 Cl2 92.3(14) 2_776 2_776
C39 C39 Cl3 83.3(15) 2_776 2_776
Cl2 C39 Cl3 156.2(12) 2_776 2_776
C39 C39 Cl3 60.3(12) 2_776 .
Cl2 C39 Cl3 39.1(3) 2_776 .
Cl3 C39 Cl3 143.7(8) 2_776 .
C39 C39 Cl2 52.0(13) 2_776 .
Cl2 C39 Cl2 144.3(7) 2_776 .
Cl3 C39 Cl2 37.9(4) 2_776 .
Cl3 C39 Cl2 108.8(6) . .
C39 C39 Cl1 112.5(19) 2_776 .
Cl2 C39 Cl1 80.8(8) 2_776 .
Cl3 C39 Cl1 79.4(7) 2_776 .
Cl3 C39 Cl1 112.9(8) . .
Cl2 C39 Cl1 110.5(8) . .
C39 Cl1 Cl2 41.5(4) . 2_776
C39 Cl1 Cl3 44.9(4) . 2_776
Cl2 Cl1 Cl3 85.69(18) 2_776 2_776
Cl3 Cl2 C39 87.5(6) 2_776 2_776
Cl3 Cl2 C39 58.4(5) 2_776 .
C39 Cl2 C39 35.7(7) 2_776 .
Cl3 Cl2 Cl1 132.3(4) 2_776 2_776
C39 Cl2 Cl1 57.7(6) 2_776 2_776
C39 Cl2 Cl1 75.8(5) . 2_776
Cl2 Cl3 C39 83.7(6) 2_776 2_776
Cl2 Cl3 C39 53.5(5) 2_776 .
C39 Cl3 C39 36.3(8) 2_776 .
Cl2 Cl3 Cl1 127.8(4) 2_776 2_776
C39 Cl3 Cl1 55.7(6) 2_776 2_776
C39 Cl3 Cl1 75.5(5) . 2_776
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 N3 2.071(3) .
Ir1 C12 2.088(3) .
Ir1 C24 2.125(3) .
Ir1 N1 2.129(3) .
Ir1 C37 2.147(3) .
Ir1 C38 2.154(3) .
Ir1 N5 2.220(3) .
N1 C3 1.349(4) .
N1 N2 1.358(4) .
N2 C1 1.344(4) .
N2 B 1.532(4) .
N3 C15 1.347(4) .
N3 N4 1.363(4) .
N4 C13 1.348(4) .
N4 B 1.545(5) .
N5 C27 1.349(4) .
N5 N6 1.368(3) .
N6 C25 1.347(4) .
N6 B 1.540(4) .
B H 1.0000 .
C1 C2 1.386(5) .
C1 H1 0.9500 .
C2 C3 1.414(5) .
C2 H2 0.9500 .
C3 C4 1.471(4) .
C4 C5 1.410(4) .
C4 C9 1.415(4) .
C5 C6 1.394(5) .
C5 C10 1.502(5) .
C6 C7 1.384(5) .
C6 H6 0.9500 .
C7 C8 1.401(5) .
C7 C11 1.506(5) .
C8 C9 1.400(4) .
C8 H8 0.9500 .
C9 C12 1.502(4) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.383(5) .
C13 H13 0.9500 .
C14 C15 1.412(4) .
C14 H14 0.9500 .
C15 C16 1.465(4) .
C16 C21 1.416(4) .
C16 C17 1.417(5) .
C17 C18 1.398(5) .
C17 C22 1.500(5) .
C18 C19 1.382(6) .
C18 H18 0.9500 .
C19 C20 1.399(5) .
C19 C23 1.512(5) .
C20 C21 1.396(4) .
C20 H20 0.9500 .
C21 C24 1.502(5) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.375(4) .
C25 H25 0.9500 .
C26 C27 1.406(4) .
C26 H26 0.9500 .
C27 C28 1.490(4) .
C28 C29 1.399(4) .
C28 C33 1.410(4) .
C29 C30 1.397(4) .
C29 C34 1.508(4) .
C30 C31 1.391(5) .
C30 H30 0.9500 .
C31 C32 1.395(5) .
C31 C35 1.504(5) .
C32 C33 1.401(4) .
C32 H32 0.9500 .
C33 C36 1.510(4) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.402(5) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C39 1.02(2) 2_776
C39 Cl2 1.380(13) 2_776
C39 Cl3 1.501(13) 2_776
C39 Cl3 1.715(11) .
C39 Cl2 1.751(14) .
C39 Cl1 1.759(15) .
Cl1 Cl2 2.054(6) 2_776
Cl1 Cl3 2.091(5) 2_776
Cl2 Cl3 1.082(5) 2_776
Cl2 C39 1.380(13) 2_776
Cl2 Cl1 2.054(6) 2_776
Cl3 Cl2 1.082(5) 2_776
Cl3 C39 1.501(13) 2_776
Cl3 Cl1 2.091(5) 2_776
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_4
N3 Ir1 N1 C3 -112.5(3) . .
C12 Ir1 N1 C3 -17.2(3) . .
C24 Ir1 N1 C3 -91.5(4) . .
C37 Ir1 N1 C3 67.1(3) . .
C38 Ir1 N1 C3 76.4(3) . .
N5 Ir1 N1 C3 165.0(3) . .
N3 Ir1 N1 N2 43.6(2) . .
C12 Ir1 N1 N2 138.9(2) . .
C24 Ir1 N1 N2 64.7(4) . .
C37 Ir1 N1 N2 -136.8(2) . .
C38 Ir1 N1 N2 -127.5(2) . .
N5 Ir1 N1 N2 -38.9(2) . .
C3 N1 N2 C1 0.8(4) . .
Ir1 N1 N2 C1 -160.2(2) . .
C3 N1 N2 B 166.5(3) . .
Ir1 N1 N2 B 5.5(4) . .
C12 Ir1 N3 C15 61.4(3) . .
C24 Ir1 N3 C15 -30.0(3) . .
N1 Ir1 N3 C15 143.0(3) . .
C37 Ir1 N3 C15 -36.1(5) . .
C38 Ir1 N3 C15 172.7(3) . .
N5 Ir1 N3 C15 -124.6(3) . .
C12 Ir1 N3 N4 -135.1(2) . .
C24 Ir1 N3 N4 133.6(2) . .
N1 Ir1 N3 N4 -53.4(2) . .
C37 Ir1 N3 N4 127.5(3) . .
C38 Ir1 N3 N4 -23.8(5) . .
N5 Ir1 N3 N4 39.0(2) . .
C15 N3 N4 C13 -0.5(3) . .
Ir1 N3 N4 C13 -167.6(2) . .
C15 N3 N4 B -178.8(3) . .
Ir1 N3 N4 B 14.1(4) . .
N3 Ir1 N5 C27 141.4(3) . .
C12 Ir1 N5 C27 -155.9(8) . .
C24 Ir1 N5 C27 62.4(3) . .
N1 Ir1 N5 C27 -136.5(3) . .
C37 Ir1 N5 C27 -17.2(3) . .
C38 Ir1 N5 C27 -54.6(3) . .
N3 Ir1 N5 N6 -61.0(2) . .
C12 Ir1 N5 N6 1.7(10) . .
C24 Ir1 N5 N6 -140.0(2) . .
N1 Ir1 N5 N6 21.1(2) . .
C37 Ir1 N5 N6 140.3(2) . .
C38 Ir1 N5 N6 103.0(2) . .
C27 N5 N6 C25 1.8(3) . .
Ir1 N5 N6 C25 -163.0(2) . .
C27 N5 N6 B -167.1(3) . .
Ir1 N5 N6 B 28.2(3) . .
C1 N2 B N6 -142.5(3) . .
N1 N2 B N6 54.8(4) . .
C1 N2 B N4 100.6(4) . .
N1 N2 B N4 -62.0(3) . .
C25 N6 B N2 116.0(3) . .
N5 N6 B N2 -77.4(3) . .
C25 N6 B N4 -128.2(3) . .
N5 N6 B N4 38.4(4) . .
C13 N4 B N2 -126.4(3) . .
N3 N4 B N2 51.4(3) . .
C13 N4 B N6 115.2(4) . .
N3 N4 B N6 -66.9(3) . .
N1 N2 C1 C2 -1.2(4) . .
B N2 C1 C2 -165.1(3) . .
N2 C1 C2 C3 1.0(4) . .
N2 N1 C3 C2 -0.2(4) . .
Ir1 N1 C3 C2 158.1(3) . .
N2 N1 C3 C4 -179.2(3) . .
Ir1 N1 C3 C4 -20.9(5) . .
C1 C2 C3 N1 -0.5(4) . .
C1 C2 C3 C4 178.4(3) . .
N1 C3 C4 C5 -145.1(3) . .
C2 C3 C4 C5 36.1(5) . .
N1 C3 C4 C9 34.7(5) . .
C2 C3 C4 C9 -144.1(4) . .
C9 C4 C5 C6 -2.0(5) . .
C3 C4 C5 C6 177.8(3) . .
C9 C4 C5 C10 178.3(4) . .
C3 C4 C5 C10 -1.9(5) . .
C4 C5 C6 C7 1.0(6) . .
C10 C5 C6 C7 -179.3(4) . .
C5 C6 C7 C8 0.1(6) . .
C5 C6 C7 C11 178.3(4) . .
C6 C7 C8 C9 -0.2(5) . .
C11 C7 C8 C9 -178.3(4) . .
C7 C8 C9 C4 -0.8(5) . .
C7 C8 C9 C12 177.2(3) . .
C5 C4 C9 C8 1.9(5) . .
C3 C4 C9 C8 -177.8(3) . .
C5 C4 C9 C12 -176.1(3) . .
C3 C4 C9 C12 4.2(5) . .
C8 C9 C12 Ir1 129.1(3) . .
C4 C9 C12 Ir1 -53.0(4) . .
N3 Ir1 C12 C9 130.4(2) . .
C24 Ir1 C12 C9 -150.0(2) . .
N1 Ir1 C12 C9 48.7(2) . .
C37 Ir1 C12 C9 -70.7(2) . .
C38 Ir1 C12 C9 -32.8(2) . .
N5 Ir1 C12 C9 68.3(10) . .
N3 N4 C13 C14 0.4(4) . .
B N4 C13 C14 178.4(3) . .
N4 C13 C14 C15 -0.1(4) . .
N4 N3 C15 C14 0.5(3) . .
Ir1 N3 C15 C14 165.4(2) . .
N4 N3 C15 C16 -176.6(3) . .
Ir1 N3 C15 C16 -11.7(4) . .
C13 C14 C15 N3 -0.2(4) . .
C13 C14 C15 C16 176.4(3) . .
N3 C15 C16 C21 36.2(4) . .
C14 C15 C16 C21 -140.1(4) . .
N3 C15 C16 C17 -143.3(3) . .
C14 C15 C16 C17 40.4(5) . .
C21 C16 C17 C18 0.6(5) . .
C15 C16 C17 C18 -179.9(3) . .
C21 C16 C17 C22 -177.9(3) . .
C15 C16 C17 C22 1.6(5) . .
C16 C17 C18 C19 -1.4(5) . .
C22 C17 C18 C19 177.2(3) . .
C17 C18 C19 C20 1.1(6) . .
C17 C18 C19 C23 -179.0(4) . .
C18 C19 C20 C21 0.0(5) . .
C23 C19 C20 C21 -179.8(4) . .
C19 C20 C21 C16 -0.8(5) . .
C19 C20 C21 C24 179.0(3) . .
C17 C16 C21 C20 0.5(4) . .
C15 C16 C21 C20 -179.1(3) . .
C17 C16 C21 C24 -179.3(3) . .
C15 C16 C21 C24 1.2(4) . .
C20 C21 C24 Ir1 124.0(3) . .
C16 C21 C24 Ir1 -56.2(3) . .
N3 Ir1 C24 C21 57.3(2) . .
C12 Ir1 C24 C21 -36.5(2) . .
N1 Ir1 C24 C21 36.1(5) . .
C37 Ir1 C24 C21 -124.9(2) . .
C38 Ir1 C24 C21 -130.4(2) . .
N5 Ir1 C24 C21 139.3(2) . .
N5 N6 C25 C26 -0.6(4) . .
B N6 C25 C26 167.1(3) . .
N6 C25 C26 C27 -0.8(4) . .
N6 N5 C27 C26 -2.3(3) . .
Ir1 N5 C27 C26 156.2(3) . .
N6 N5 C27 C28 169.4(3) . .
Ir1 N5 C27 C28 -32.1(5) . .
C25 C26 C27 N5 1.9(4) . .
C25 C26 C27 C28 -169.3(3) . .
N5 C27 C28 C29 111.3(3) . .
C26 C27 C28 C29 -78.5(4) . .
N5 C27 C28 C33 -76.2(4) . .
C26 C27 C28 C33 94.1(4) . .
C33 C28 C29 C30 3.8(4) . .
C27 C28 C29 C30 176.2(3) . .
C33 C28 C29 C34 -174.1(3) . .
C27 C28 C29 C34 -1.7(4) . .
C28 C29 C30 C31 -0.6(5) . .
C34 C29 C30 C31 177.4(3) . .
C29 C30 C31 C32 -1.9(5) . .
C29 C30 C31 C35 179.2(3) . .
C30 C31 C32 C33 1.1(5) . .
C35 C31 C32 C33 -179.9(4) . .
C31 C32 C33 C28 2.0(5) . .
C31 C32 C33 C36 -173.1(3) . .
C29 C28 C33 C32 -4.5(4) . .
C27 C28 C33 C32 -177.2(3) . .
C29 C28 C33 C36 170.6(3) . .
C27 C28 C33 C36 -2.2(4) . .
N3 Ir1 C37 C38 -166.0(3) . .
C12 Ir1 C37 C38 95.6(2) . .
C24 Ir1 C37 C38 -172.1(2) . .
N1 Ir1 C37 C38 15.0(2) . .
N5 Ir1 C37 C38 -80.04(19) . .
N3 Ir1 C38 C37 163.6(3) . .
C12 Ir1 C38 C37 -84.9(2) . .
C24 Ir1 C38 C37 8.7(2) . .
N1 Ir1 C38 C37 -166.8(2) . .
N5 Ir1 C38 C37 101.67(19) . .
C39 C39 Cl1 Cl2 88.7(16) 2_776 2_776
Cl3 C39 Cl1 Cl2 166.8(8) 2_776 2_776
Cl3 C39 Cl1 Cl2 22.7(4) . 2_776
Cl2 C39 Cl1 Cl2 144.8(8) . 2_776
C39 C39 Cl1 Cl3 -78.1(17) 2_776 2_776
Cl2 C39 Cl1 Cl3 -166.8(8) 2_776 2_776
Cl3 C39 Cl1 Cl3 -144.1(9) . 2_776
Cl2 C39 Cl1 Cl3 -22.0(4) . 2_776
C39 C39 Cl2 Cl3 140(2) 2_776 2_776
Cl2 C39 Cl2 Cl3 140(2) 2_776 2_776
Cl3 C39 Cl2 Cl3 161.4(10) . 2_776
Cl1 C39 Cl2 Cl3 36.9(6) . 2_776
Cl2 C39 Cl2 C39 0.000(4) 2_776 2_776
Cl3 C39 Cl2 C39 -140(2) 2_776 2_776
Cl3 C39 Cl2 C39 21.4(12) . 2_776
Cl1 C39 Cl2 C39 -103(2) . 2_776
C39 C39 Cl2 Cl1 -53.7(17) 2_776 2_776
Cl2 C39 Cl2 Cl1 -53.7(17) 2_776 2_776
Cl3 C39 Cl2 Cl1 166.3(7) 2_776 2_776
Cl3 C39 Cl2 Cl1 -32.3(7) . 2_776
Cl1 C39 Cl2 Cl1 -156.8(6) . 2_776
C39 C39 Cl3 Cl2 -141(2) 2_776 2_776
Cl3 C39 Cl3 Cl2 -141(2) 2_776 2_776
Cl2 C39 Cl3 Cl2 -160.2(10) . 2_776
Cl1 C39 Cl3 Cl2 -37.2(7) . 2_776
Cl2 C39 Cl3 C39 141(2) 2_776 2_776
Cl3 C39 Cl3 C39 0.000(2) 2_776 2_776
Cl2 C39 Cl3 C39 -19.3(11) . 2_776
Cl1 C39 Cl3 C39 103.7(19) . 2_776
C39 C39 Cl3 Cl1 51.0(16) 2_776 2_776
Cl2 C39 Cl3 Cl1 -168.1(7) 2_776 2_776
Cl3 C39 Cl3 Cl1 51.0(16) 2_776 2_776
Cl2 C39 Cl3 Cl1 31.7(7) . 2_776
Cl1 C39 Cl3 Cl1 154.7(7) . 2_776
