#------------------------------------------------------------------------------
#$Date: 2016-03-21 15:04:48 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178736 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/47/4084767.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_4084767
loop_
_publ_author_name
'Vivancos, Ángela'
'Posadas, Cristina M.'
'Hernández, Yohar A.'
'Rendón, Nuria'
'Garc\?ía-Rub\?ín, Silvia'
'Álvarez, Eleuterio'
'Paneque, Margarita'
'Poveda, Manuel L.'
_publ_section_title
;
 Reactivity of TpMe2-Containing Hydride--Iridafurans with Alkenes,
 Alkynes, and H2
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              6431
_journal_paper_doi               10.1021/om500789f
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         '2(C35 H42 B Ir N6 O10), C H2 Cl2'
_chemical_formula_sum            'C71 H86 B2 Cl2 Ir2 N12 O20'
_chemical_formula_weight         1904.44
_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                107.9940(10)
_cell_angle_beta                 93.4270(10)
_cell_angle_gamma                105.5080(10)
_cell_formula_units_Z            1
_cell_length_a                   8.6180(2)
_cell_length_b                   12.6109(3)
_cell_length_c                   19.4614(4)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.44
_cell_measurement_theta_min      2.56
_cell_volume                     1914.86(8)
_computing_cell_refinement       'APEX2 Software Suite (Bruker, 2007)'
_computing_data_collection       'APEX2 Software Suite (Bruker, 2007)'
_computing_data_reduction        'APEX2 Software Suite (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            58223
_diffrn_reflns_theta_full        30.55
_diffrn_reflns_theta_max         30.55
_diffrn_reflns_theta_min         2.88
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.620
_exptl_absorpt_correction_T_max  0.7605
_exptl_absorpt_correction_T_min  0.5618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
program SADABS, Bruker (2001).
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             954
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.642
_refine_diff_density_min         -1.327
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         11583
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0234
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0527P)²+0.5314P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0686
_reflns_number_gt                10765
_reflns_number_total             11583
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500789f_si_001.cif
_cod_data_source_block           7a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4084766--4084768.cif.
;
_cod_original_cell_volume        1914.86(7)
_cod_database_code               4084767
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 0.682836(8) 0.108901(6) 0.746536(4) 0.01836(3) Uani 1 1 d .
O1 O 0.3213(2) -0.14820(16) 0.87265(11) 0.0331(4) Uani 1 1 d .
O2 O 0.3390(3) 0.04063(18) 0.92435(12) 0.0415(5) Uani 1 1 d .
O3 O 0.5025(3) 0.27780(18) 0.89419(12) 0.0423(5) Uani 1 1 d .
O4 O 0.6670(2) 0.20580(17) 0.94779(10) 0.0354(4) Uani 1 1 d .
O5 O 0.5567(3) -0.19888(18) 0.60843(11) 0.0426(5) Uani 1 1 d .
O6 O 0.4554(3) -0.0820(2) 0.56541(11) 0.0500(6) Uani 1 1 d .
O7 O 0.3581(2) -0.31575(16) 0.70288(11) 0.0361(4) Uani 1 1 d .
O8 O 0.2017(2) -0.19780(17) 0.71073(12) 0.0361(4) Uani 1 1 d .
O9 O 0.76454(19) -0.01795(14) 0.76899(9) 0.0223(3) Uani 1 1 d .
O10 O 0.8848(2) -0.39316(17) 0.89361(12) 0.0357(4) Uani 1 1 d .
N1 N 0.5805(2) 0.22608(17) 0.72459(11) 0.0231(4) Uani 1 1 d .
N2 N 0.6788(2) 0.31819(17) 0.70860(11) 0.0231(4) Uani 1 1 d .
N3 N 0.8924(2) 0.25091(16) 0.80865(10) 0.0210(3) Uani 1 1 d .
N4 N 0.9442(2) 0.34108(15) 0.78160(10) 0.0211(3) Uani 1 1 d .
N5 N 0.8340(2) 0.11595(17) 0.66119(11) 0.0226(4) Uani 1 1 d .
N6 N 0.8802(2) 0.22169(17) 0.64930(11) 0.0231(4) Uani 1 1 d .
C1 C 0.4290(3) 0.2372(2) 0.72234(14) 0.0285(5) Uani 1 1 d .
C2 C 0.4321(3) 0.3366(2) 0.70401(16) 0.0335(5) Uani 1 1 d .
H2 H 0.3424 0.3651 0.6984 0.040 Uiso 1 1 d R
C3 C 0.5898(3) 0.3851(2) 0.69573(14) 0.0288(5) Uani 1 1 d .
C4 C 0.2814(3) 0.1588(3) 0.73674(18) 0.0390(6) Uani 1 1 d .
H4A H 0.2435 0.0852 0.6955 0.058 Uiso 1 1 d R
H4B H 0.1953 0.1969 0.7428 0.058 Uiso 1 1 d R
H4C H 0.3082 0.1429 0.7815 0.058 Uiso 1 1 d R
C5 C 0.6587(4) 0.4915(2) 0.67585(16) 0.0360(6) Uani 1 1 d .
H5A H 0.7557 0.5431 0.7113 0.054 Uiso 1 1 d R
H5B H 0.5771 0.5328 0.6764 0.054 Uiso 1 1 d R
H5C H 0.6887 0.4684 0.6268 0.054 Uiso 1 1 d R
C6 C 1.0082(3) 0.2684(2) 0.86376(13) 0.0249(4) Uani 1 1 d .
C7 C 1.1331(3) 0.3711(2) 0.87264(14) 0.0283(5) Uani 1 1 d .
H7 H 1.2289 0.4046 0.9081 0.034 Uiso 1 1 d R
C8 C 1.0899(3) 0.4136(2) 0.82004(13) 0.0244(4) Uani 1 1 d .
C9 C 1.0022(4) 0.1838(2) 0.90456(15) 0.0342(5) Uani 1 1 d .
H9A H 0.8924 0.1283 0.8936 0.051 Uiso 1 1 d R
H9B H 1.0294 0.2269 0.9572 0.051 Uiso 1 1 d R
H9C H 1.0811 0.1411 0.8893 0.051 Uiso 1 1 d R
C10 C 1.1795(3) 0.5193(2) 0.80316(15) 0.0305(5) Uani 1 1 d .
H10A H 1.1970 0.4960 0.7520 0.046 Uiso 1 1 d R
H10B H 1.2851 0.5569 0.8352 0.046 Uiso 1 1 d R
H10C H 1.1153 0.5743 0.8112 0.046 Uiso 1 1 d R
C11 C 0.9140(3) 0.0485(2) 0.61970(14) 0.0293(5) Uani 1 1 d .
C12 C 1.0090(4) 0.1106(2) 0.58055(15) 0.0347(5) Uani 1 1 d .
H12 H 1.0767 0.0834 0.5468 0.042 Uiso 1 1 d R
C13 C 0.9848(3) 0.2184(2) 0.60058(14) 0.0300(5) Uani 1 1 d .
C14 C 0.9133(4) -0.0696(2) 0.62030(18) 0.0404(6) Uani 1 1 d .
H14A H 0.9003 -0.0740 0.6691 0.061 Uiso 1 1 d R
H14B H 1.0166 -0.0830 0.6078 0.061 Uiso 1 1 d R
H14C H 0.8228 -0.1293 0.5844 0.061 Uiso 1 1 d R
C15 C 1.0563(4) 0.3191(3) 0.57446(17) 0.0431(7) Uani 1 1 d .
H15A H 0.9713 0.3277 0.5427 0.065 Uiso 1 1 d R
H15B H 1.1444 0.3039 0.5471 0.065 Uiso 1 1 d R
H15C H 1.0996 0.3911 0.6166 0.065 Uiso 1 1 d R
C16 C 0.5532(3) 0.09872(19) 0.82744(13) 0.0210(4) Uani 1 1 d .
C17 C 0.4627(3) -0.0114(2) 0.81994(13) 0.0249(4) Uani 1 1 d .
C18 C 0.3691(3) -0.0488(2) 0.87380(13) 0.0268(4) Uani 1 1 d .
C19 C 0.2595(4) 0.0148(3) 0.98232(18) 0.0469(7) Uani 1 1 d .
H19A H 0.1493 -0.0388 0.9622 0.070 Uiso 1 1 d R
H19B H 0.2530 0.0873 1.0179 0.070 Uiso 1 1 d R
H19C H 0.3218 -0.0219 1.0065 0.070 Uiso 1 1 d R
C20 C 0.5664(3) 0.2030(2) 0.89226(14) 0.0280(4) Uani 1 1 d .
C21 C 0.6924(4) 0.3037(3) 1.01500(16) 0.0442(7) Uani 1 1 d .
H21A H 0.7594 0.3752 1.0087 0.066 Uiso 1 1 d R
H21B H 0.7481 0.2889 1.0549 0.066 Uiso 1 1 d R
H21C H 0.5869 0.3131 1.0268 0.066 Uiso 1 1 d R
C22 C 0.4800(3) -0.10312(19) 0.75056(13) 0.0247(4) Uani 1 1 d .
C23 C 0.4880(3) -0.0386(2) 0.69280(13) 0.0236(4) Uani 1 1 d .
H23 H 0.3866 -0.0153 0.6884 0.028 Uiso 1 1 d R
C24 C 0.5053(3) -0.1157(2) 0.61891(14) 0.0328(5) Uani 1 1 d .
C25 C 0.4640(7) -0.1513(3) 0.49259(17) 0.0696(13) Uani 1 1 d .
H25A H 0.5716 -0.1633 0.4910 0.104 Uiso 1 1 d R
H25B H 0.4464 -0.1108 0.4586 0.104 Uiso 1 1 d R
H25C H 0.3798 -0.2272 0.4784 0.104 Uiso 1 1 d R
C26 C 0.3430(3) -0.2191(2) 0.72121(13) 0.0278(5) Uani 1 1 d .
C27 C 0.0654(4) -0.3008(3) 0.6706(2) 0.0491(8) Uani 1 1 d .
H27A H 0.0889 -0.3369 0.6216 0.074 Uiso 1 1 d R
H27B H -0.0337 -0.2777 0.6663 0.074 Uiso 1 1 d R
H27C H 0.0493 -0.3570 0.6968 0.074 Uiso 1 1 d R
C28 C 0.6531(3) -0.10551(19) 0.77104(13) 0.0231(4) Uani 1 1 d .
C29 C 0.7045(3) -0.1842(2) 0.80293(14) 0.0249(4) Uani 1 1 d .
C30 C 0.5980(3) -0.2642(2) 0.82759(14) 0.0256(4) Uani 1 1 d .
H30 H 0.4854 -0.2700 0.8231 0.031 Uiso 1 1 d R
C31 C 0.6533(3) -0.3354(2) 0.85862(14) 0.0268(4) Uani 1 1 d .
H31 H 0.5788 -0.3903 0.8744 0.032 Uiso 1 1 d R
C32 C 0.8186(3) -0.3260(2) 0.86648(14) 0.0270(4) Uani 1 1 d .
C33 C 0.9277(3) -0.2426(2) 0.84515(18) 0.0361(6) Uani 1 1 d .
H33 H 1.0411 -0.2334 0.8525 0.043 Uiso 1 1 d R
C34 C 0.8711(3) -0.1738(2) 0.81363(17) 0.0336(5) Uani 1 1 d .
H34 H 0.9463 -0.1181 0.7987 0.040 Uiso 1 1 d R
C35 C 0.7762(4) -0.4892(2) 0.90835(17) 0.0375(6) Uani 1 1 d .
H35A H 0.7244 -0.4589 0.9505 0.056 Uiso 1 1 d R
H35B H 0.8379 -0.5387 0.9191 0.056 Uiso 1 1 d R
H35C H 0.6923 -0.5354 0.8655 0.056 Uiso 1 1 d R
B1 B 0.8594(3) 0.3312(2) 0.70654(14) 0.0221(4) Uani 1 1 d .
H1 H 0.9122 0.4024 0.6941 0.027 Uiso 1 1 d R
Cl1 Cl 0.2061(3) 0.5455(2) 0.50469(12) 0.0779(7) Uani 0.50 1 d P
Cl2 Cl 0.5752(4) 0.5849(2) 0.51424(14) 0.0834(7) Uani 0.50 1 d P
C36 C 0.4028(12) 0.5305(9) 0.5333(5) 0.082(3) Uani 0.50 1 d P
H36A H 0.4169 0.5572 0.5874 0.098 Uiso 0.50 1 d PR
H36B H 0.3865 0.4452 0.5172 0.098 Uiso 0.50 1 d PR
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'
Cl Cl 0.1484 0.1585 '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
C16 Ir1 N1 92.05(8) . .
C16 Ir1 O9 84.28(8) . .
N1 Ir1 O9 174.72(6) . .
C16 Ir1 C23 78.77(9) . .
N1 Ir1 C23 96.27(9) . .
O9 Ir1 C23 79.32(8) . .
C16 Ir1 N3 98.85(8) . .
N1 Ir1 N3 89.47(8) . .
O9 Ir1 N3 94.84(7) . .
C23 Ir1 N3 173.84(7) . .
C16 Ir1 N5 176.64(7) . .
N1 Ir1 N5 91.11(8) . .
O9 Ir1 N5 92.64(7) . .
C23 Ir1 N5 102.00(8) . .
N3 Ir1 N5 80.05(7) . .
C18 O2 C19 116.8(2) . .
C20 O4 C21 116.1(2) . .
C24 O6 C25 116.0(3) . .
C26 O8 C27 114.8(2) . .
C28 O9 Ir1 114.84(15) . .
C32 O10 C35 117.9(2) . .
C1 N1 N2 107.21(19) . .
C1 N1 Ir1 134.31(17) . .
N2 N1 Ir1 118.48(14) . .
C3 N2 N1 109.7(2) . .
C3 N2 B1 129.9(2) . .
N1 N2 B1 120.44(18) . .
C6 N3 N4 106.83(18) . .
C6 N3 Ir1 135.27(15) . .
N4 N3 Ir1 116.87(14) . .
C8 N4 N3 109.53(18) . .
C8 N4 B1 129.14(19) . .
N3 N4 B1 119.45(18) . .
C11 N5 N6 106.54(19) . .
C11 N5 Ir1 137.50(16) . .
N6 N5 Ir1 115.47(14) . .
C13 N6 N5 109.7(2) . .
C13 N6 B1 127.3(2) . .
N5 N6 B1 119.21(18) . .
N1 C1 C2 108.4(2) . .
N1 C1 C4 126.9(2) . .
C2 C1 C4 124.6(2) . .
C3 C2 C1 106.9(2) . .
C3 C2 H2 126.5 . .
C1 C2 H2 126.5 . .
N2 C3 C2 107.7(2) . .
N2 C3 C5 123.5(2) . .
C2 C3 C5 128.7(2) . .
C1 C4 H4A 109.5 . .
C1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C3 C5 H5A 109.5 . .
C3 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C3 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N3 C6 C7 109.2(2) . .
N3 C6 C9 123.2(2) . .
C7 C6 C9 127.6(2) . .
C8 C7 C6 106.4(2) . .
C8 C7 H7 126.8 . .
C6 C7 H7 126.8 . .
N4 C8 C7 108.0(2) . .
N4 C8 C10 122.4(2) . .
C7 C8 C10 129.5(2) . .
C6 C9 H9A 109.5 . .
C6 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C6 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N5 C11 C12 109.2(2) . .
N5 C11 C14 125.3(2) . .
C12 C11 C14 125.3(2) . .
C13 C12 C11 106.3(2) . .
C13 C12 H12 126.8 . .
C11 C12 H12 126.8 . .
N6 C13 C12 108.1(2) . .
N6 C13 C15 123.3(2) . .
C12 C13 C15 128.5(2) . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 C20 123.8(2) . .
C17 C16 Ir1 114.18(17) . .
C20 C16 Ir1 121.85(16) . .
C16 C17 C18 127.0(2) . .
C16 C17 C22 113.0(2) . .
C18 C17 C22 119.7(2) . .
O1 C18 O2 122.9(2) . .
O1 C18 C17 124.5(2) . .
O2 C18 C17 112.6(2) . .
O2 C19 H19A 109.5 . .
O2 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
O2 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O3 C20 O4 124.1(2) . .
O3 C20 C16 125.8(2) . .
O4 C20 C16 110.0(2) . .
O4 C21 H21A 109.5 . .
O4 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
O4 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C17 C22 C26 117.44(19) . .
C17 C22 C28 100.55(19) . .
C26 C22 C28 118.5(2) . .
C17 C22 C23 102.72(18) . .
C26 C22 C23 109.10(19) . .
C28 C22 C23 107.01(18) . .
C24 C23 C22 111.3(2) . .
C24 C23 Ir1 117.12(16) . .
C22 C23 Ir1 99.64(14) . .
C24 C23 H23 109.4 . .
C22 C23 H23 109.4 . .
Ir1 C23 H23 109.4 . .
O5 C24 O6 123.3(3) . .
O5 C24 C23 125.1(2) . .
O6 C24 C23 111.6(2) . .
O6 C25 H25A 109.5 . .
O6 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
O6 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O7 C26 O8 123.7(2) . .
O7 C26 C22 126.8(2) . .
O8 C26 C22 109.1(2) . .
O8 C27 H27A 109.5 . .
O8 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
O8 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O9 C28 C29 116.5(2) . .
O9 C28 C22 114.16(19) . .
C29 C28 C22 128.56(19) . .
C30 C29 C34 117.8(2) . .
C30 C29 C28 123.5(2) . .
C34 C29 C28 118.5(2) . .
C31 C30 C29 121.3(2) . .
C31 C30 H30 119.3 . .
C29 C30 H30 119.3 . .
C30 C31 C32 119.6(2) . .
C30 C31 H31 120.2 . .
C32 C31 H31 120.2 . .
O10 C32 C31 124.7(2) . .
O10 C32 C33 115.7(2) . .
C31 C32 C33 119.7(2) . .
C34 C33 C32 120.1(2) . .
C34 C33 H33 120.0 . .
C32 C33 H33 120.0 . .
C33 C34 C29 121.4(2) . .
C33 C34 H34 119.3 . .
C29 C34 H34 119.3 . .
O10 C35 H35A 109.5 . .
O10 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
O10 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
N2 B1 N6 110.00(19) . .
N2 B1 N4 110.01(18) . .
N6 B1 N4 107.16(18) . .
N2 B1 H1 109.9 . .
N6 B1 H1 109.9 . .
N4 B1 H1 109.9 . .
C36 Cl2 C36 96.7(7) 2_666 .
C36 Cl2 Cl2 49.4(4) 2_666 2_666
C36 Cl2 Cl2 47.4(5) . 2_666
Cl2 C36 Cl1 128.4(5) . .
Cl2 C36 H36A 105.2 . .
Cl1 C36 H36A 105.2 . .
Cl2 C36 H36B 105.2 . .
Cl1 C36 H36B 105.2 . .
H36A C36 H36B 105.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C16 2.001(2) .
Ir1 N1 2.0459(19) .
Ir1 O9 2.0599(16) .
Ir1 C23 2.072(2) .
Ir1 N3 2.1451(19) .
Ir1 N5 2.180(2) .
O1 C18 1.203(3) .
O2 C18 1.345(3) .
O2 C19 1.431(3) .
O3 C20 1.206(3) .
O4 C20 1.330(3) .
O4 C21 1.451(3) .
O5 C24 1.210(4) .
O6 C24 1.329(3) .
O6 C25 1.435(4) .
O7 C26 1.204(3) .
O8 C26 1.333(3) .
O8 C27 1.458(3) .
O9 C28 1.268(3) .
O10 C32 1.350(3) .
O10 C35 1.437(3) .
N1 C1 1.349(3) .
N1 N2 1.376(3) .
N2 C3 1.348(3) .
N2 B1 1.525(3) .
N3 C6 1.343(3) .
N3 N4 1.377(2) .
N4 C8 1.350(3) .
N4 B1 1.547(3) .
N5 C11 1.344(3) .
N5 N6 1.381(3) .
N6 C13 1.346(3) .
N6 B1 1.545(3) .
C1 C2 1.400(4) .
C1 C4 1.488(4) .
C2 C3 1.374(4) .
C2 H2 0.9500 .
C3 C5 1.491(4) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.399(3) .
C6 C9 1.507(3) .
C7 C8 1.369(3) .
C7 H7 0.9500 .
C8 C10 1.494(3) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.402(4) .
C11 C14 1.490(4) .
C12 C13 1.370(4) .
C12 H12 0.9500 .
C13 C15 1.506(4) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.356(3) .
C16 C20 1.487(3) .
C17 C18 1.474(3) .
C17 C22 1.528(3) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C26 1.529(3) .
C22 C28 1.532(3) .
C22 C23 1.573(3) .
C23 C24 1.508(4) .
C23 H23 1.0000 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.466(3) .
C29 C30 1.395(3) .
C29 C34 1.403(3) .
C30 C31 1.389(3) .
C30 H30 0.9500 .
C31 C32 1.392(3) .
C31 H31 0.9500 .
C32 C33 1.397(3) .
C33 C34 1.372(4) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
B1 H1 1.0000 .
Cl1 C36 1.828(11) .
Cl2 C36 1.532(12) 2_666
Cl2 C36 1.579(10) .
Cl2 Cl2 2.067(6) 2_666
C36 H36A 0.9900 .
C36 H36B 0.9900 .
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
C16 Ir1 O9 C28 51.05(17) .
C23 Ir1 O9 C28 -28.57(17) .
N3 Ir1 O9 C28 149.48(16) .
N5 Ir1 O9 C28 -130.29(16) .
C16 Ir1 N1 C1 -39.6(2) .
C23 Ir1 N1 C1 39.3(3) .
N3 Ir1 N1 C1 -138.5(2) .
N5 Ir1 N1 C1 141.5(2) .
C16 Ir1 N1 N2 139.57(17) .
C23 Ir1 N1 N2 -141.50(17) .
N3 Ir1 N1 N2 40.74(17) .
N5 Ir1 N1 N2 -39.29(17) .
C1 N1 N2 C3 -0.7(3) .
Ir1 N1 N2 C3 179.91(16) .
C1 N1 N2 B1 -179.9(2) .
Ir1 N1 N2 B1 0.7(3) .
C16 Ir1 N3 C6 62.9(2) .
N1 Ir1 N3 C6 154.9(2) .
O9 Ir1 N3 C6 -22.1(2) .
N5 Ir1 N3 C6 -113.9(2) .
C16 Ir1 N3 N4 -130.55(16) .
N1 Ir1 N3 N4 -38.56(16) .
O9 Ir1 N3 N4 144.51(15) .
N5 Ir1 N3 N4 52.67(15) .
C6 N3 N4 C8 -0.4(2) .
Ir1 N3 N4 C8 -170.55(15) .
C6 N3 N4 B1 165.44(19) .
Ir1 N3 N4 B1 -4.7(2) .
N1 Ir1 N5 C11 -158.1(3) .
O9 Ir1 N5 C11 18.2(3) .
C23 Ir1 N5 C11 -61.4(3) .
N3 Ir1 N5 C11 112.7(3) .
N1 Ir1 N5 N6 31.32(16) .
O9 Ir1 N5 N6 -152.40(16) .
C23 Ir1 N5 N6 127.97(16) .
N3 Ir1 N5 N6 -57.95(16) .
C11 N5 N6 C13 0.9(3) .
Ir1 N5 N6 C13 174.27(16) .
C11 N5 N6 B1 -159.0(2) .
Ir1 N5 N6 B1 14.4(3) .
N2 N1 C1 C2 0.6(3) .
Ir1 N1 C1 C2 179.87(19) .
N2 N1 C1 C4 -179.3(3) .
Ir1 N1 C1 C4 0.0(4) .
N1 C1 C2 C3 -0.3(3) .
C4 C1 C2 C3 179.6(3) .
N1 N2 C3 C2 0.5(3) .
B1 N2 C3 C2 179.6(2) .
N1 N2 C3 C5 -179.2(2) .
B1 N2 C3 C5 -0.1(4) .
C1 C2 C3 N2 -0.1(3) .
C1 C2 C3 C5 179.6(3) .
N4 N3 C6 C7 0.9(3) .
Ir1 N3 C6 C7 168.40(17) .
N4 N3 C6 C9 -175.8(2) .
Ir1 N3 C6 C9 -8.3(4) .
N3 C6 C7 C8 -1.1(3) .
C9 C6 C7 C8 175.4(2) .
N3 N4 C8 C7 -0.3(3) .
B1 N4 C8 C7 -164.3(2) .
N3 N4 C8 C10 179.1(2) .
B1 N4 C8 C10 15.1(4) .
C6 C7 C8 N4 0.8(3) .
C6 C7 C8 C10 -178.5(2) .
N6 N5 C11 C12 -0.9(3) .
Ir1 N5 C11 C12 -172.11(19) .
N6 N5 C11 C14 174.1(3) .
Ir1 N5 C11 C14 2.9(4) .
N5 C11 C12 C13 0.7(3) .
C14 C11 C12 C13 -174.3(3) .
N5 N6 C13 C12 -0.4(3) .
B1 N6 C13 C12 157.3(2) .
N5 N6 C13 C15 178.9(2) .
B1 N6 C13 C15 -23.4(4) .
C11 C12 C13 N6 -0.1(3) .
C11 C12 C13 C15 -179.4(3) .
N1 Ir1 C16 C17 124.27(19) .
O9 Ir1 C16 C17 -51.92(18) .
C23 Ir1 C16 C17 28.29(18) .
N3 Ir1 C16 C17 -145.95(18) .
N1 Ir1 C16 C20 -60.0(2) .
O9 Ir1 C16 C20 123.8(2) .
C23 Ir1 C16 C20 -155.9(2) .
N3 Ir1 C16 C20 29.8(2) .
C20 C16 C17 C18 -2.8(4) .
Ir1 C16 C17 C18 172.9(2) .
C20 C16 C17 C22 -176.0(2) .
Ir1 C16 C17 C22 -0.3(3) .
C19 O2 C18 O1 6.0(4) .
C19 O2 C18 C17 -175.4(3) .
C16 C17 C18 O1 -162.5(3) .
C22 C17 C18 O1 10.3(4) .
C16 C17 C18 O2 18.9(4) .
C22 C17 C18 O2 -168.3(2) .
C21 O4 C20 O3 2.9(4) .
C21 O4 C20 C16 179.7(2) .
C17 C16 C20 O3 -106.1(3) .
Ir1 C16 C20 O3 78.5(3) .
C17 C16 C20 O4 77.1(3) .
C16 C17 C22 C26 -157.9(2) .
C18 C17 C22 C26 28.3(3) .
C16 C17 C22 C28 72.1(2) .
C18 C17 C22 C28 -101.7(2) .
C16 C17 C22 C23 -38.3(3) .
C18 C17 C22 C23 148.0(2) .
C17 C22 C23 C24 -179.9(2) .
C26 C22 C23 C24 -54.6(3) .
C28 C22 C23 C24 74.7(2) .
C17 C22 C23 Ir1 55.83(18) .
C26 C22 C23 Ir1 -178.85(16) .
C28 C22 C23 Ir1 -49.56(18) .
C16 Ir1 C23 C24 -165.8(2) .
N1 Ir1 C23 C24 103.39(19) .
O9 Ir1 C23 C24 -79.54(18) .
N5 Ir1 C23 C24 10.9(2) .
C16 Ir1 C23 C22 -45.70(14) .
N1 Ir1 C23 C22 -136.55(14) .
O9 Ir1 C23 C22 40.51(13) .
N5 Ir1 C23 C22 130.96(14) .
C25 O6 C24 O5 0.6(4) .
C25 O6 C24 C23 -178.8(3) .
C22 C23 C24 O5 -21.6(4) .
Ir1 C23 C24 O5 92.0(3) .
C22 C23 C24 O6 157.8(2) .
Ir1 C23 C24 O6 -88.5(2) .
C27 O8 C26 O7 -3.8(4) .
C27 O8 C26 C22 169.4(2) .
C17 C22 C26 O7 -131.7(3) .
C28 C22 C26 O7 -10.6(4) .
C23 C22 C26 O7 112.1(3) .
C17 C22 C26 O8 55.4(3) .
C28 C22 C26 O8 176.5(2) .
C23 C22 C26 O8 -60.8(3) .
Ir1 O9 C28 C29 -166.42(16) .
Ir1 O9 C28 C22 4.4(2) .
C17 C22 C28 O9 -75.0(2) .
C26 C22 C28 O9 155.6(2) .
C23 C22 C28 O9 31.9(3) .
C17 C22 C28 C29 94.5(3) .
C26 C22 C28 C29 -34.9(3) .
C23 C22 C28 C29 -158.6(2) .
O9 C28 C29 C30 161.8(2) .
C22 C28 C29 C30 -7.5(4) .
O9 C28 C29 C34 -14.0(3) .
C22 C28 C29 C34 176.7(2) .
C34 C29 C30 C31 -3.0(4) .
C28 C29 C30 C31 -178.8(2) .
C29 C30 C31 C32 1.0(4) .
C35 O10 C32 C31 6.9(4) .
C35 O10 C32 C33 -172.9(3) .
C30 C31 C32 O10 -177.8(2) .
C30 C31 C32 C33 2.0(4) .
O10 C32 C33 C34 176.9(3) .
C31 C32 C33 C34 -2.9(4) .
C32 C33 C34 C29 0.8(5) .
C30 C29 C34 C33 2.1(4) .
C28 C29 C34 C33 178.1(3) .
C3 N2 B1 N6 -120.2(3) .
N1 N2 B1 N6 58.8(3) .
C3 N2 B1 N4 122.0(3) .
N1 N2 B1 N4 -59.0(3) .
C13 N6 B1 N2 137.2(2) .
N5 N6 B1 N2 -66.9(3) .
C13 N6 B1 N4 -103.3(3) .
N5 N6 B1 N4 52.7(3) .
C8 N4 B1 N2 -137.2(2) .
N3 N4 B1 N2 60.2(2) .
C8 N4 B1 N6 103.3(2) .
N3 N4 B1 N6 -59.4(2) .
C36 Cl2 C36 Cl1 -112.4(9) 2_666
Cl2 Cl2 C36 Cl1 -112.4(9) 2_666
