#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/97/4079741.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_4079741
loop_
_publ_author_name
'Phillips, Nicholas'
'Rowles, Johnny'
'Kelly, Michael J.'
'Riddlestone, Ian'
'Rees, Nicholas H.'
'Dervisi, Athanasia'
'Fallis, Ian A.'
'Aldridge, Simon'
_publ_section_title
;
 Sterically Encumbered Iridium Bis(N-heterocyclic carbene) Complexes:
 Air-Stable 14-Electron Cations and Facile Degenerate C--H Activation
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              8075
_journal_paper_doi               10.1021/om301060h
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C44 H55 Ir1 N4'
_chemical_formula_sum            'C44 H55 Ir N4'
_chemical_formula_weight         832.17
_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   difmap
_atom_sites_solution_primary     other
_audit_creation_date             12-08-22
_audit_creation_method           CRYSTALS_ver_14.23
_cell_angle_alpha                90
_cell_angle_beta                 121.4724(5)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   33.2496(3)
_cell_length_b                   20.4868(2)
_cell_length_c                   19.4945(2)
_cell_measurement_reflns_used    12865
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     11325.7(2)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            56613
_diffrn_reflns_theta_full        26.671
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         5.130
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.573
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5088.002
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_refine_diff_density_max         3.55
_refine_diff_density_min         -1.81
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9509
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         12909
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.0069999
_refine_ls_shift/su_mean         0.0001757
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 3.24 3.15 0.816 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0984
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0984
_reflns_limit_h_max              36
_reflns_limit_h_min              -43
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                10101
_reflns_number_total             12909
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.06
_oxford_diffrn_Wilson_scale      334.08
_oxford_refine_ls_r_factor_ref   0.0760
_oxford_refine_ls_scale          0.0310258(15)
_oxford_reflns_number_all        12909
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 026np11
_cod_data_source_file            om301060h_si_002.cif
_cod_data_source_block           1a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C44 H55 Ir1 N4'
_cod_database_code               4079741
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
EQUIV PART(1001,OCC) PART(1002,OCC) 
WEIGHT -1 PART(1002,OCC) 
RIDE IR  (   1,X'S) H   (  11,X'S) 
RIDE C   (   2,X'S) H   (  21,X'S) H   (  22,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   6,X'S) H   (  63,X'S) H   (  62,X'S) H   (  61,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  17,X'S) H   ( 173,X'S) H   ( 172,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) H   ( 202,X'S) H   ( 203,X'S) 
RIDE C   (  21,X'S) H   ( 213,X'S) H   ( 212,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) H   ( 222,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) H   ( 232,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) H   ( 242,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) H   ( 252,X'S) H   ( 253,X'S) 
RIDE IR  (  26,X'S) H   ( 261,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) H   ( 352,X'S) 
RIDE C   (  36,X'S) H   ( 363,X'S) H   ( 362,X'S) H   ( 361,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) H   ( 372,X'S) H   ( 373,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) H   ( 382,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) H   ( 392,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) H   ( 402,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) H   ( 412,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) H   ( 422,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) H   ( 432,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) H   ( 472,X'S) H   ( 473,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) 
RIDE C   (  50,X'S) H   ( 503,X'S) H   ( 502,X'S) H   ( 501,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) 
RIDE C   (  53,X'S) H   ( 533,X'S) H   ( 532,X'S) H   ( 531,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) 
RIDE C   (  60,X'S) H   ( 601,X'S) 
RIDE C   (  62,X'S) H   ( 623,X'S) H   ( 622,X'S) H   ( 621,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) H   ( 632,X'S) H   ( 633,X'S) 
RIDE C   (  64,X'S) H   ( 643,X'S) H   ( 642,X'S) H   ( 641,X'S) 
RIDE C   (  65,X'S) H   ( 651,X'S) H   ( 652,X'S) 
RIDE C   (  66,X'S) H   ( 661,X'S) H   ( 662,X'S) 
RIDE C   (  67,X'S) H   ( 671,X'S) H   ( 672,X'S) 
RIDE C   (  71,X'S) H   ( 711,X'S) 
RIDE C   (  73,X'S) H   ( 733,X'S) H   ( 732,X'S) H   ( 731,X'S) 
RIDE C   (  74,X'S) H   ( 741,X'S) 
RIDE C   (  76,X'S) H   ( 761,X'S) H   ( 762,X'S) 
RIDE C   (  77,X'S) H   ( 771,X'S) H   ( 772,X'S) H   ( 773,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
SAME  N(28)  C(38)  C(39)  C(40)  N(44)  AND 
CONT  N(44)  C(40)  C(39)  C(38)  N(28)  AND 
CONT  N(28)  C(41)  C(42)  C(43)  N(44)  AND 
CONT  N(44)  C(43)  C(42)  C(41)  N(28) 
SIMU  0.01   N(28)  C(38)  C(39)  C(40)  N(44)  AND 
CONT  N(44)  C(40)  C(39)  C(38)  N(28)  AND 
CONT  N(28)  C(41)  C(42)  C(43)  N(44)  AND 
CONT  N(44)  C(43)  C(42)  C(41)  N(28) 
DELU  0.01   N(28)  C(38)  C(39)  C(40)  N(44)  AND 
CONT  N(44)  C(40)  C(39)  C(38)  N(28)  AND 
CONT  N(28)  C(41)  C(42)  C(43)  N(44)  AND 
CONT  N(44)  C(43)  C(42)  C(41)  N(28) 
END                                                                             
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
x,-y,z+1/2
-x,y,-z+1/2
x+1/2,-y+1/2,z+1/2
-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.500000(7) 0.978856(18) 0.750000(7) 0.0231 1.0000 Uani S T . . .
C2 C 0.5346(3) 0.9631(4) 0.6839(4) 0.0344 1.0000 Uani . . . . .
C3 C 0.5438(3) 0.8944(4) 0.7083(4) 0.0340 1.0000 Uani . . . . .
C4 C 0.5207(3) 0.8426(4) 0.6535(5) 0.0415 1.0000 Uani . . . . .
C5 C 0.5268(3) 0.7776(5) 0.6763(5) 0.0483 1.0000 Uani . . . . .
C6 C 0.5024(4) 0.7235(5) 0.6158(6) 0.0645 1.0000 Uani . . . . .
C7 C 0.5565(3) 0.7631(4) 0.7571(5) 0.0464 1.0000 Uani . . . . .
C8 C 0.5792(3) 0.8120(4) 0.8155(4) 0.0375 1.0000 Uani . . . . .
C9 C 0.5726(2) 0.8759(3) 0.7896(4) 0.0279 1.0000 Uani . . . . .
N10 N 0.59622(19) 0.9286(3) 0.8479(3) 0.0266 1.0000 Uani . . . . .
C11 C 0.5691(2) 0.9804(3) 0.8425(4) 0.0241 1.0000 Uani . . . . .
N12 N 0.59145(19) 1.0296(3) 0.8945(3) 0.0281 1.0000 Uani . . . . .
C13 C 0.5664(2) 1.0882(3) 0.8937(4) 0.0266 1.0000 Uani . . . . .
C14 C 0.5512(2) 1.0930(4) 0.9479(4) 0.0300 1.0000 Uani . . . . .
C15 C 0.5296(3) 1.1505(4) 0.9497(5) 0.0368 1.0000 Uani . . . . .
C16 C 0.5233(3) 1.2028(4) 0.8987(5) 0.0365 1.0000 Uani . . . . .
C17 C 0.4994(3) 1.2648(4) 0.9002(6) 0.0513 1.0000 Uani . . . . .
C18 C 0.5407(3) 1.1964(4) 0.8468(5) 0.0370 1.0000 Uani . . . . .
C19 C 0.5619(2) 1.1402(4) 0.8437(4) 0.0310 1.0000 Uani . . . . .
C20 C 0.5797(3) 1.1355(4) 0.7866(5) 0.0380 1.0000 Uani . . . . .
C21 C 0.5602(3) 1.0398(4) 1.0079(4) 0.0428 1.0000 Uani . . . . .
C22 C 0.6428(2) 1.0303(4) 0.9534(5) 0.0407 1.0000 Uani . . . . .
C23 C 0.6677(3) 0.9945(4) 0.9208(5) 0.0391 1.0000 Uani . . . . .
C24 C 0.6479(2) 0.9265(4) 0.8987(4) 0.0357 1.0000 Uani . . . . .
C25 C 0.6068(3) 0.7930(4) 0.9023(5) 0.0469 1.0000 Uani . . . . .
Ir26 Ir 0.688092(9) 0.587020(13) 0.634997(15) 0.0241 1.0000 Uani . . . . .
C27 C 0.6761(3) 0.6659(3) 0.5651(4) 0.0301 1.0000 Uani . . . . .
N28 N 0.6626(2) 0.6562(2) 0.4859(3) 0.0340 1.0000 Uani D . . . .
C29 C 0.6548(2) 0.5904(4) 0.4571(4) 0.0308 1.0000 Uani . . . . .
C30 C 0.6136(3) 0.5745(4) 0.3847(4) 0.0371 1.0000 Uani . . . . .
C31 C 0.6084(3) 0.5100(4) 0.3577(5) 0.0401 1.0000 Uani . . . . .
C32 C 0.6417(3) 0.4627(4) 0.4024(5) 0.0428 1.0000 Uani . . . . .
C33 C 0.6814(3) 0.4800(4) 0.4742(5) 0.0379 1.0000 Uani . . . . .
C34 C 0.6895(3) 0.5430(4) 0.5037(4) 0.0331 1.0000 Uani . . . . .
C35 C 0.7293(3) 0.5608(4) 0.5832(4) 0.0383 1.0000 Uani . . . . .
C36 C 0.6331(4) 0.3920(4) 0.3709(6) 0.0580 1.0000 Uani . . . . .
C37 C 0.5747(3) 0.6231(5) 0.3370(5) 0.0540 1.0000 Uani . . . . .
C38 C 0.6766(5) 0.7039(4) 0.4440(7) 0.0359 0.504(13) Uani D . P 1 1
C39 C 0.6654(4) 0.7716(4) 0.4575(5) 0.0375 0.504(13) Uani D . P 1 1
C40 C 0.6935(5) 0.7849(4) 0.5463(5) 0.0384 0.504(13) Uani D . P 1 1
C41 C 0.6552(5) 0.7086(5) 0.4270(3) 0.0382 0.496(13) Uani D . P 1 2
C42 C 0.6873(5) 0.7648(5) 0.4706(6) 0.0403 0.496(13) Uani D . P 1 2
C43 C 0.6790(6) 0.7855(3) 0.5357(6) 0.0398 0.496(13) Uani D . P 1 2
N44 N 0.6877(2) 0.7292(3) 0.5904(3) 0.0353 1.0000 Uani D . . . .
C45 C 0.7032(3) 0.7460(3) 0.6720(4) 0.0331 1.0000 Uani . . . . .
C46 C 0.6700(3) 0.7665(3) 0.6904(4) 0.0332 1.0000 Uani . . . . .
C47 C 0.6180(3) 0.7721(5) 0.6260(5) 0.0528 1.0000 Uani . . . . .
C48 C 0.6853(3) 0.7843(4) 0.7694(5) 0.0382 1.0000 Uani . . . . .
C49 C 0.7325(3) 0.7856(4) 0.8285(5) 0.0381 1.0000 Uani . . . . .
C50 C 0.7482(4) 0.8061(5) 0.9129(5) 0.0563 1.0000 Uani . . . . .
C51 C 0.7651(3) 0.7676(4) 0.8063(4) 0.0368 1.0000 Uani . . . . .
C52 C 0.7515(3) 0.7476(3) 0.7298(4) 0.0341 1.0000 Uani . . . . .
C53 C 0.7876(3) 0.7270(4) 0.7104(5) 0.0463 1.0000 Uani . . . . .
C54 C 0.7009(2) 0.5077(3) 0.7067(4) 0.0280 1.0000 Uani . . . . .
N55 N 0.7399(2) 0.4945(3) 0.7782(3) 0.0318 1.0000 Uani . . . . .
C56 C 0.7811(2) 0.5346(3) 0.8103(4) 0.0296 1.0000 Uani . . . . .
C57 C 0.7851(2) 0.5893(4) 0.8568(4) 0.0288 1.0000 Uani . . . . .
C58 C 0.8267(2) 0.6268(4) 0.8884(4) 0.0332 1.0000 Uani . . . . .
C59 C 0.8624(3) 0.6110(4) 0.8752(4) 0.0372 1.0000 Uani . . . . .
C60 C 0.8576(3) 0.5557(4) 0.8308(5) 0.0409 1.0000 Uani . . . . .
C61 C 0.8180(3) 0.5154(4) 0.7998(4) 0.0340 1.0000 Uani . . . . .
C62 C 0.8162(3) 0.4533(4) 0.7577(5) 0.0488 1.0000 Uani . . . . .
C63 C 0.9060(3) 0.6529(5) 0.9084(5) 0.0533 1.0000 Uani . . . . .
C64 C 0.7472(3) 0.6089(4) 0.8716(4) 0.0370 1.0000 Uani . . . . .
C65 C 0.7432(3) 0.4387(4) 0.8289(5) 0.0458 1.0000 Uani . . . . .
C66 C 0.6973(3) 0.4238(5) 0.8159(5) 0.0600 1.0000 Uani . . . . .
C67 C 0.6603(3) 0.4159(4) 0.7318(5) 0.0458 1.0000 Uani . . . . .
N68 N 0.6642(2) 0.4661(3) 0.6810(3) 0.0286 1.0000 Uani . . . . .
C69 C 0.6219(2) 0.4835(3) 0.6062(4) 0.0281 1.0000 Uani . . . . .
C70 C 0.5991(3) 0.4372(4) 0.5464(5) 0.0375 1.0000 Uani . . . . .
C71 C 0.5577(3) 0.4554(4) 0.4755(4) 0.0401 1.0000 Uani . . . . .
C72 C 0.5389(3) 0.5176(4) 0.4647(5) 0.0395 1.0000 Uani . . . . .
C73 C 0.4932(3) 0.5353(5) 0.3881(5) 0.0581 1.0000 Uani . . . . .
C74 C 0.5630(3) 0.5635(4) 0.5251(5) 0.0372 1.0000 Uani . . . . .
C75 C 0.6048(3) 0.5485(4) 0.5985(4) 0.0332 1.0000 Uani . . . . .
C76 C 0.6330(3) 0.5974(4) 0.6620(5) 0.0376 1.0000 Uani . . . . .
C77 C 0.6191(3) 0.3696(4) 0.5524(5) 0.0465 1.0000 Uani . . . . .
H11 H 0.5000 1.0578 0.7500 0.0345 1.0000 Uiso RS . . . .
H21 H 0.5630 0.9893 0.7040 0.0421 1.0000 Uiso R . . . .
H22 H 0.5141 0.9692 0.6263 0.0421 1.0000 Uiso R . . . .
H41 H 0.5005 0.8530 0.5996 0.0501 1.0000 Uiso R . . . .
H63 H 0.4829 0.6987 0.6294 0.0971 1.0000 Uiso R . . . .
H62 H 0.5254 0.6951 0.6162 0.0971 1.0000 Uiso R . . . .
H61 H 0.4830 0.7417 0.5632 0.0970 1.0000 Uiso R . . . .
H71 H 0.5617 0.7193 0.7737 0.0560 1.0000 Uiso R . . . .
H151 H 0.5188 1.1544 0.9854 0.0440 1.0000 Uiso R . . . .
H173 H 0.4831 1.2842 0.8475 0.0771 1.0000 Uiso R . . . .
H172 H 0.5224 1.2950 0.9378 0.0771 1.0000 Uiso R . . . .
H171 H 0.4772 1.2552 0.9161 0.0772 1.0000 Uiso R . . . .
H181 H 0.5377 1.2318 0.8140 0.0446 1.0000 Uiso R . . . .
H201 H 0.5781 1.1779 0.7640 0.0570 1.0000 Uiso R . . . .
H202 H 0.6118 1.1204 0.8143 0.0571 1.0000 Uiso R . . . .
H203 H 0.5603 1.1054 0.7441 0.0570 1.0000 Uiso R . . . .
H213 H 0.5369 1.0424 1.0232 0.0650 1.0000 Uiso R . . . .
H212 H 0.5915 1.0450 1.0550 0.0652 1.0000 Uiso R . . . .
H211 H 0.5580 0.9978 0.9835 0.0650 1.0000 Uiso R . . . .
H221 H 0.6540 1.0750 0.9651 0.0491 1.0000 Uiso R . . . .
H222 H 0.6492 1.0094 1.0032 0.0490 1.0000 Uiso R . . . .
H231 H 0.7012 0.9924 0.9613 0.0471 1.0000 Uiso R . . . .
H232 H 0.6632 1.0166 0.8731 0.0470 1.0000 Uiso R . . . .
H241 H 0.6572 0.9025 0.9477 0.0431 1.0000 Uiso R . . . .
H242 H 0.6604 0.9048 0.8695 0.0429 1.0000 Uiso R . . . .
H251 H 0.5979 0.7496 0.9084 0.0698 1.0000 Uiso R . . . .
H252 H 0.6398 0.7943 0.9213 0.0699 1.0000 Uiso R . . . .
H253 H 0.6004 0.8229 0.9334 0.0699 1.0000 Uiso R . . . .
H261 H 0.7301 0.6230 0.6994 0.0360 1.0000 Uiso R . . . .
H311 H 0.5819 0.4987 0.3087 0.0481 1.0000 Uiso R . . . .
H331 H 0.7035 0.4477 0.5037 0.0460 1.0000 Uiso R . . . .
H351 H 0.7473 0.5973 0.5813 0.0461 1.0000 Uiso R . . . .
H352 H 0.7502 0.5243 0.6101 0.0461 1.0000 Uiso R . . . .
H363 H 0.6534 0.3623 0.4132 0.0871 1.0000 Uiso R . . . .
H362 H 0.6392 0.3885 0.3281 0.0871 1.0000 Uiso R . . . .
H361 H 0.6009 0.3801 0.3503 0.0871 1.0000 Uiso R . . . .
H371 H 0.5458 0.6002 0.3027 0.0810 1.0000 Uiso R . . . .
H372 H 0.5826 0.6491 0.3050 0.0811 1.0000 Uiso R . . . .
H373 H 0.5707 0.6508 0.3729 0.0809 1.0000 Uiso R . . . .
H381 H 0.7101 0.7001 0.4645 0.0430 0.504(13) Uiso R . P 1 1
H382 H 0.6590 0.6945 0.3868 0.0430 0.504(13) Uiso R . P 1 1
H391 H 0.6741 0.8027 0.4298 0.0451 0.504(13) Uiso R . P 1 1
H392 H 0.6319 0.7754 0.4369 0.0449 0.504(13) Uiso R . P 1 1
H401 H 0.7266 0.7900 0.5640 0.0470 0.504(13) Uiso R . P 1 1
H402 H 0.6820 0.8248 0.5573 0.0470 0.504(13) Uiso R . P 1 1
H411 H 0.6623 0.6912 0.3882 0.0460 0.496(13) Uiso R . P 1 2
H412 H 0.6227 0.7232 0.3991 0.0460 0.496(13) Uiso R . P 1 2
H421 H 0.7199 0.7514 0.4940 0.0490 0.496(13) Uiso R . P 1 2
H422 H 0.6805 0.8008 0.4336 0.0491 0.496(13) Uiso R . P 1 2
H431 H 0.7005 0.8207 0.5664 0.0481 0.496(13) Uiso R . P 1 2
H432 H 0.6469 0.8009 0.5124 0.0479 0.496(13) Uiso R . P 1 2
H471 H 0.5994 0.7671 0.6503 0.0790 1.0000 Uiso R . . . .
H472 H 0.6120 0.8145 0.6010 0.0791 1.0000 Uiso R . . . .
H473 H 0.6096 0.7386 0.5860 0.0790 1.0000 Uiso R . . . .
H481 H 0.6630 0.7958 0.7825 0.0461 1.0000 Uiso R . . . .
H503 H 0.7806 0.7944 0.9484 0.0840 1.0000 Uiso R . . . .
H502 H 0.7448 0.8525 0.9143 0.0841 1.0000 Uiso R . . . .
H501 H 0.7289 0.7851 0.9301 0.0841 1.0000 Uiso R . . . .
H511 H 0.7967 0.7703 0.8443 0.0440 1.0000 Uiso R . . . .
H533 H 0.8186 0.7353 0.7559 0.0700 1.0000 Uiso R . . . .
H532 H 0.7831 0.7514 0.6651 0.0700 1.0000 Uiso R . . . .
H531 H 0.7840 0.6813 0.6979 0.0702 1.0000 Uiso R . . . .
H581 H 0.8304 0.6635 0.9195 0.0397 1.0000 Uiso R . . . .
H601 H 0.8815 0.5450 0.8213 0.0490 1.0000 Uiso R . . . .
H623 H 0.8409 0.4531 0.7458 0.0731 1.0000 Uiso R . . . .
H622 H 0.8200 0.4167 0.7909 0.0731 1.0000 Uiso R . . . .
H621 H 0.7862 0.4501 0.7084 0.0730 1.0000 Uiso R . . . .
H631 H 0.9225 0.6431 0.8814 0.0800 1.0000 Uiso R . . . .
H632 H 0.9264 0.6450 0.9650 0.0800 1.0000 Uiso R . . . .
H633 H 0.8972 0.6982 0.9001 0.0801 1.0000 Uiso R . . . .
H643 H 0.7590 0.6420 0.9125 0.0559 1.0000 Uiso R . . . .
H642 H 0.7371 0.5721 0.8888 0.0561 1.0000 Uiso R . . . .
H641 H 0.7211 0.6261 0.8226 0.0562 1.0000 Uiso R . . . .
H651 H 0.7651 0.4492 0.8852 0.0551 1.0000 Uiso R . . . .
H652 H 0.7547 0.4006 0.8145 0.0552 1.0000 Uiso R . . . .
H661 H 0.6882 0.4594 0.8383 0.0722 1.0000 Uiso R . . . .
H662 H 0.6995 0.3835 0.8443 0.0721 1.0000 Uiso R . . . .
H671 H 0.6636 0.3732 0.7138 0.0550 1.0000 Uiso R . . . .
H672 H 0.6296 0.4195 0.7263 0.0551 1.0000 Uiso R . . . .
H711 H 0.5425 0.4251 0.4342 0.0479 1.0000 Uiso R . . . .
H733 H 0.4869 0.5812 0.3878 0.0871 1.0000 Uiso R . . . .
H732 H 0.4960 0.5251 0.3424 0.0870 1.0000 Uiso R . . . .
H731 H 0.4675 0.5108 0.3846 0.0870 1.0000 Uiso R . . . .
H741 H 0.5511 0.6058 0.5172 0.0450 1.0000 Uiso R . . . .
H761 H 0.6187 0.6406 0.6517 0.0450 1.0000 Uiso R . . . .
H762 H 0.6423 0.5835 0.7160 0.0451 1.0000 Uiso R . . . .
H771 H 0.6024 0.3490 0.5004 0.0699 1.0000 Uiso R . . . .
H772 H 0.6518 0.3725 0.5696 0.0699 1.0000 Uiso R . . . .
H773 H 0.6156 0.3438 0.5905 0.0700 1.0000 Uiso R . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ir -1.4442 7.9887 27.3049 1.5928 16.7296 8.8655 15.6115 0.4179 5.8338 45.0011
11.4722 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 6_656 Ir1 C11 6_656 80.0(3) yes
C2 6_656 Ir1 C2 . 162.8(4) yes
C11 6_656 Ir1 C2 . 100.3(3) yes
C2 6_656 Ir1 C11 . 100.3(3) yes
C11 6_656 Ir1 C11 . 178.2(4) yes
C2 . Ir1 C11 . 80.0(3) yes
C2 6_656 Ir1 H11 . 98.6 no
C11 6_656 Ir1 H11 . 89.1 no
C2 . Ir1 H11 . 98.6 no
C11 . Ir1 H11 . 89.1 no
Ir1 . C2 C3 . 92.1(5) yes
Ir1 . C2 H21 . 112.7 no
C3 . C2 H21 . 113.8 no
Ir1 . C2 H22 . 113.9 no
C3 . C2 H22 . 113.5 no
H21 . C2 H22 . 109.9 no
C2 . C3 C4 . 122.5(7) yes
C2 . C3 C9 . 121.8(7) yes
C4 . C3 C9 . 115.4(7) yes
C3 . C4 C5 . 123.3(7) yes
C3 . C4 H41 . 118.0 no
C5 . C4 H41 . 118.7 no
C4 . C5 C6 . 121.8(8) yes
C4 . C5 C7 . 118.0(8) yes
C6 . C5 C7 . 120.2(9) yes
C5 . C6 H63 . 109.7 no
C5 . C6 H62 . 109.8 no
H63 . C6 H62 . 109.1 no
C5 . C6 H61 . 109.8 no
H63 . C6 H61 . 109.1 no
H62 . C6 H61 . 109.4 no
C5 . C7 C8 . 122.0(8) yes
C5 . C7 H71 . 119.5 no
C8 . C7 H71 . 118.5 no
C7 . C8 C9 . 117.7(7) yes
C7 . C8 C25 . 118.9(7) yes
C9 . C8 C25 . 123.3(7) yes
C3 . C9 C8 . 123.5(7) yes
C3 . C9 N10 . 116.6(6) yes
C8 . C9 N10 . 119.8(6) yes
C9 . N10 C11 . 116.7(5) yes
C9 . N10 C24 . 117.8(5) yes
C11 . N10 C24 . 124.8(6) yes
Ir1 . C11 N10 . 116.7(5) yes
Ir1 . C11 N12 . 126.9(5) yes
N10 . C11 N12 . 116.2(5) yes
C11 . N12 C13 . 121.4(5) yes
C11 . N12 C22 . 123.6(6) yes
C13 . N12 C22 . 115.0(5) yes
N12 . C13 C14 . 118.8(6) yes
N12 . C13 C19 . 119.2(6) yes
C14 . C13 C19 . 121.7(7) yes
C13 . C14 C15 . 118.5(7) yes
C13 . C14 C21 . 122.3(7) yes
C15 . C14 C21 . 119.2(7) yes
C14 . C15 C16 . 121.1(7) yes
C14 . C15 H151 . 119.6 no
C16 . C15 H151 . 119.3 no
C15 . C16 C17 . 121.0(8) yes
C15 . C16 C18 . 118.2(7) yes
C17 . C16 C18 . 120.8(8) yes
C16 . C17 H173 . 109.6 no
C16 . C17 H172 . 109.8 no
H173 . C17 H172 . 109.3 no
C16 . C17 H171 . 109.6 no
H173 . C17 H171 . 109.4 no
H172 . C17 H171 . 109.1 no
C16 . C18 C19 . 121.7(7) yes
C16 . C18 H181 . 118.6 no
C19 . C18 H181 . 119.7 no
C13 . C19 C18 . 118.8(7) yes
C13 . C19 C20 . 121.6(7) yes
C18 . C19 C20 . 119.7(7) yes
C19 . C20 H201 . 109.1 no
C19 . C20 H202 . 110.6 no
H201 . C20 H202 . 109.1 no
C19 . C20 H203 . 109.4 no
H201 . C20 H203 . 109.4 no
H202 . C20 H203 . 109.1 no
C14 . C21 H213 . 109.4 no
C14 . C21 H212 . 109.6 no
H213 . C21 H212 . 109.9 no
C14 . C21 H211 . 109.0 no
H213 . C21 H211 . 109.5 no
H212 . C21 H211 . 109.4 no
N12 . C22 C23 . 109.9(6) yes
N12 . C22 H221 . 109.7 no
C23 . C22 H221 . 109.6 no
N12 . C22 H222 . 109.4 no
C23 . C22 H222 . 109.3 no
H221 . C22 H222 . 108.9 no
C22 . C23 C24 . 108.9(6) yes
C22 . C23 H231 . 109.5 no
C24 . C23 H231 . 109.7 no
C22 . C23 H232 . 110.0 no
C24 . C23 H232 . 109.4 no
H231 . C23 H232 . 109.4 no
C23 . C24 N10 . 110.4(6) yes
C23 . C24 H241 . 108.7 no
N10 . C24 H241 . 109.7 no
C23 . C24 H242 . 109.6 no
N10 . C24 H242 . 109.1 no
H241 . C24 H242 . 109.2 no
C8 . C25 H251 . 109.5 no
C8 . C25 H252 . 109.4 no
H251 . C25 H252 . 109.9 no
C8 . C25 H253 . 109.9 no
H251 . C25 H253 . 109.2 no
H252 . C25 H253 . 108.9 no
C27 . Ir26 C35 . 80.3(3) yes
C27 . Ir26 C54 . 179.3(3) yes
C35 . Ir26 C54 . 99.5(3) yes
C27 . Ir26 C76 . 101.1(3) yes
C35 . Ir26 C76 . 165.0(3) yes
C54 . Ir26 C76 . 79.2(3) yes
C27 . Ir26 H261 . 86.6 no
C35 . Ir26 H261 . 88.4 no
C54 . Ir26 H261 . 92.7 no
C76 . Ir26 H261 . 106.6 no
Ir26 . C27 N28 . 118.4(5) yes
Ir26 . C27 N44 . 126.7(4) yes
N28 . C27 N44 . 113.9(6) yes
C27 . N28 C29 . 117.4(5) yes
C27 . N28 C38 . 120.3(6) yes
C29 . N28 C38 . 116.5(5) yes
C27 . N28 C29 . 117.4(5) yes
C27 . N28 C41 . 125.7(6) yes
C29 . N28 C41 . 116.9(6) yes
N28 . C29 C30 . 119.8(7) yes
N28 . C29 C34 . 118.3(6) yes
C30 . C29 C34 . 121.9(7) yes
C29 . C30 C31 . 117.7(7) yes
C29 . C30 C37 . 122.7(7) yes
C31 . C30 C37 . 119.5(7) yes
C30 . C31 C32 . 121.5(8) yes
C30 . C31 H311 . 119.1 no
C32 . C31 H311 . 119.4 no
C31 . C32 C33 . 119.1(7) yes
C31 . C32 C36 . 119.1(8) yes
C33 . C32 C36 . 121.8(8) yes
C32 . C33 C34 . 122.6(8) yes
C32 . C33 H331 . 118.4 no
C34 . C33 H331 . 119.1 no
C29 . C34 C33 . 117.2(7) yes
C29 . C34 C35 . 119.5(7) yes
C33 . C34 C35 . 123.0(7) yes
Ir26 . C35 C34 . 96.5(5) yes
Ir26 . C35 H351 . 112.5 no
C34 . C35 H351 . 112.7 no
Ir26 . C35 H352 . 113.0 no
C34 . C35 H352 . 112.2 no
H351 . C35 H352 . 109.5 no
C32 . C36 H363 . 110.6 no
C32 . C36 H362 . 109.7 no
H363 . C36 H362 . 109.0 no
C32 . C36 H361 . 110.0 no
H363 . C36 H361 . 109.1 no
H362 . C36 H361 . 108.5 no
C30 . C37 H371 . 109.4 no
C30 . C37 H372 . 109.3 no
H371 . C37 H372 . 109.6 no
C30 . C37 H373 . 109.9 no
H371 . C37 H373 . 109.1 no
H372 . C37 H373 . 109.6 no
N28 . C38 C39 . 109.42(7) yes
N28 . C38 H381 . 109.9 no
C39 . C38 H381 . 109.9 no
N28 . C38 H382 . 108.9 no
C39 . C38 H382 . 109.3 no
H381 . C38 H382 . 109.4 no
C38 . C39 C40 . 107.98(7) yes
C38 . C39 H391 . 109.6 no
C40 . C39 H391 . 109.5 no
C38 . C39 H392 . 109.9 no
C40 . C39 H392 . 110.7 no
H391 . C39 H392 . 109.0 no
C39 . C40 N44 . 109.44(7) yes
C39 . C40 H401 . 109.9 no
N44 . C40 H401 . 109.7 no
C39 . C40 H402 . 109.1 no
N44 . C40 H402 . 109.1 no
H401 . C40 H402 . 109.6 no
N28 . C41 C42 . 109.43(7) yes
N28 . C41 H411 . 109.0 no
C42 . C41 H411 . 109.6 no
N28 . C41 H412 . 109.9 no
C42 . C41 H412 . 109.7 no
H411 . C41 H412 . 109.2 no
C41 . C42 C43 . 107.98(7) yes
C41 . C42 H421 . 109.9 no
C43 . C42 H421 . 109.8 no
C41 . C42 H422 . 109.9 no
C43 . C42 H422 . 109.8 no
H421 . C42 H422 . 109.5 no
C42 . C43 N44 . 109.42(7) yes
C42 . C43 H431 . 109.5 no
N44 . C43 H431 . 109.1 no
C42 . C43 H432 . 110.0 no
N44 . C43 H432 . 109.9 no
H431 . C43 H432 . 108.9 no
C40 . N44 C27 . 127.6(5) yes
C40 . N44 C45 . 112.0(5) yes
C27 . N44 C45 . 119.7(5) yes
C43 . N44 C27 . 124.2(6) yes
C43 . N44 C45 . 115.5(6) yes
C27 . N44 C45 . 119.7(5) yes
N44 . C45 C46 . 119.1(7) yes
N44 . C45 C52 . 119.6(7) yes
C46 . C45 C52 . 121.0(7) yes
C45 . C46 C47 . 121.5(7) yes
C45 . C46 C48 . 118.9(7) yes
C47 . C46 C48 . 119.6(7) yes
C46 . C47 H471 . 109.4 no
C46 . C47 H472 . 109.3 no
H471 . C47 H472 . 109.2 no
C46 . C47 H473 . 109.7 no
H471 . C47 H473 . 109.5 no
H472 . C47 H473 . 109.7 no
C46 . C48 C49 . 121.9(8) yes
C46 . C48 H481 . 119.1 no
C49 . C48 H481 . 119.0 no
C48 . C49 C50 . 120.9(8) yes
C48 . C49 C51 . 117.3(7) yes
C50 . C49 C51 . 121.8(8) yes
C49 . C50 H503 . 109.6 no
C49 . C50 H502 . 109.1 no
H503 . C50 H502 . 109.3 no
C49 . C50 H501 . 110.0 no
H503 . C50 H501 . 109.8 no
H502 . C50 H501 . 109.0 no
C49 . C51 C52 . 122.6(7) yes
C49 . C51 H511 . 118.3 no
C52 . C51 H511 . 119.1 no
C45 . C52 C51 . 118.1(7) yes
C45 . C52 C53 . 121.7(7) yes
C51 . C52 C53 . 120.2(7) yes
C52 . C53 H533 . 109.6 no
C52 . C53 H532 . 109.1 no
H533 . C53 H532 . 109.4 no
C52 . C53 H531 . 109.5 no
H533 . C53 H531 . 109.7 no
H532 . C53 H531 . 109.6 no
Ir26 . C54 N55 . 127.9(5) yes
Ir26 . C54 N68 . 115.0(5) yes
N55 . C54 N68 . 116.9(6) yes
C54 . N55 C56 . 121.5(6) yes
C54 . N55 C65 . 122.8(6) yes
C56 . N55 C65 . 115.6(5) yes
N55 . C56 C57 . 119.1(6) yes
N55 . C56 C61 . 119.0(6) yes
C57 . C56 C61 . 121.7(6) yes
C56 . C57 C58 . 117.1(7) yes
C56 . C57 C64 . 122.6(6) yes
C58 . C57 C64 . 120.3(7) yes
C57 . C58 C59 . 122.4(7) yes
C57 . C58 H581 . 119.4 no
C59 . C58 H581 . 118.2 no
C58 . C59 C60 . 118.6(7) yes
C58 . C59 C63 . 121.1(8) yes
C60 . C59 C63 . 120.4(8) yes
C59 . C60 C61 . 122.0(7) yes
C59 . C60 H601 . 119.0 no
C61 . C60 H601 . 119.0 no
C56 . C61 C60 . 118.0(7) yes
C56 . C61 C62 . 122.1(7) yes
C60 . C61 C62 . 119.9(7) yes
C61 . C62 H623 . 109.9 no
C61 . C62 H622 . 109.9 no
H623 . C62 H622 . 109.5 no
C61 . C62 H621 . 109.3 no
H623 . C62 H621 . 109.3 no
H622 . C62 H621 . 108.9 no
C59 . C63 H631 . 110.1 no
C59 . C63 H632 . 109.9 no
H631 . C63 H632 . 109.3 no
C59 . C63 H633 . 109.7 no
H631 . C63 H633 . 108.8 no
H632 . C63 H633 . 109.1 no
C57 . C64 H643 . 109.5 no
C57 . C64 H642 . 110.2 no
H643 . C64 H642 . 109.2 no
C57 . C64 H641 . 109.0 no
H643 . C64 H641 . 109.4 no
H642 . C64 H641 . 109.6 no
N55 . C65 C66 . 110.3(7) yes
N55 . C65 H651 . 109.5 no
C66 . C65 H651 . 110.2 no
N55 . C65 H652 . 109.2 no
C66 . C65 H652 . 108.5 no
H651 . C65 H652 . 109.0 no
C65 . C66 C67 . 114.5(8) yes
C65 . C66 H661 . 108.0 no
C67 . C66 H661 . 107.9 no
C65 . C66 H662 . 108.7 no
C67 . C66 H662 . 108.4 no
H661 . C66 H662 . 109.3 no
C66 . C67 N68 . 111.1(7) yes
C66 . C67 H671 . 108.5 no
N68 . C67 H671 . 108.7 no
C66 . C67 H672 . 109.7 no
N68 . C67 H672 . 109.1 no
H671 . C67 H672 . 109.7 no
C67 . N68 C54 . 124.6(6) yes
C67 . N68 C69 . 117.9(6) yes
C54 . N68 C69 . 115.6(5) yes
N68 . C69 C70 . 119.8(6) yes
N68 . C69 C75 . 117.5(6) yes
C70 . C69 C75 . 122.7(7) yes
C69 . C70 C71 . 118.2(7) yes
C69 . C70 C77 . 122.5(7) yes
C71 . C70 C77 . 119.1(7) yes
C70 . C71 C72 . 121.9(7) yes
C70 . C71 H711 . 119.2 no
C72 . C71 H711 . 118.8 no
C71 . C72 C73 . 120.7(8) yes
C71 . C72 C74 . 118.5(7) yes
C73 . C72 C74 . 120.8(8) yes
C72 . C73 H733 . 110.0 no
C72 . C73 H732 . 109.2 no
H733 . C73 H732 . 109.3 no
C72 . C73 H731 . 109.8 no
H733 . C73 H731 . 109.2 no
H732 . C73 H731 . 109.3 no
C72 . C74 C75 . 122.6(7) yes
C72 . C74 H741 . 118.8 no
C75 . C74 H741 . 118.6 no
C69 . C75 C74 . 116.0(7) yes
C69 . C75 C76 . 120.0(6) yes
C74 . C75 C76 . 123.8(7) yes
Ir26 . C76 C75 . 88.6(5) yes
Ir26 . C76 H761 . 115.0 no
C75 . C76 H761 . 114.4 no
Ir26 . C76 H762 . 113.7 no
C75 . C76 H762 . 114.3 no
H761 . C76 H762 . 109.6 no
C70 . C77 H771 . 109.3 no
C70 . C77 H772 . 110.0 no
H771 . C77 H772 . 108.7 no
C70 . C77 H773 . 109.7 no
H771 . C77 H773 . 109.6 no
H772 . C77 H773 . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ir1 C2 6_656 2.151(7) yes
Ir1 C11 6_656 2.049(6) yes
Ir1 C2 . 2.151(7) yes
Ir1 C11 . 2.049(6) yes
Ir1 H11 . 1.617 no
C2 C3 . 1.467(11) yes
C2 H21 . 0.973 no
C2 H22 . 0.971 no
C3 C4 . 1.414(11) yes
C3 C9 . 1.411(9) yes
C4 C5 . 1.384(12) yes
C4 H41 . 0.929 no
C5 C6 . 1.509(11) yes
C5 C7 . 1.386(12) yes
C6 H63 . 0.963 no
C6 H62 . 0.959 no
C6 H61 . 0.957 no
C7 C8 . 1.406(11) yes
C7 H71 . 0.937 no
C8 C9 . 1.378(10) yes
C8 C25 . 1.495(10) yes
C9 N10 . 1.465(8) yes
N10 C11 . 1.361(8) yes
N10 C24 . 1.469(8) yes
C11 N12 . 1.345(8) yes
N12 C13 . 1.456(8) yes
N12 C22 . 1.478(8) yes
C13 C14 . 1.392(9) yes
C13 C19 . 1.398(10) yes
C14 C15 . 1.391(10) yes
C14 C21 . 1.510(10) yes
C15 C16 . 1.402(11) yes
C15 H151 . 0.936 no
C16 C17 . 1.507(11) yes
C16 C18 . 1.411(11) yes
C17 H173 . 0.962 no
C17 H172 . 0.959 no
C17 H171 . 0.957 no
C18 C19 . 1.366(10) yes
C18 H181 . 0.938 no
C19 C20 . 1.512(10) yes
C20 H201 . 0.964 no
C20 H202 . 0.961 no
C20 H203 . 0.960 no
C21 H213 . 0.966 no
C21 H212 . 0.968 no
C21 H211 . 0.968 no
C22 C23 . 1.476(11) yes
C22 H221 . 0.970 no
C22 H222 . 0.978 no
C23 C24 . 1.503(10) yes
C23 H231 . 0.973 no
C23 H232 . 0.975 no
C24 H241 . 0.970 no
C24 H242 . 0.971 no
C25 H251 . 0.964 no
C25 H252 . 0.960 no
C25 H253 . 0.960 no
Ir26 C27 . 2.016(7) yes
Ir26 C35 . 2.151(8) yes
Ir26 C54 . 2.039(7) yes
Ir26 C76 . 2.166(7) yes
Ir26 H261 . 1.496 no
C27 N28 . 1.379(8) yes
C27 N44 . 1.369(8) yes
N28 C29 . 1.431(9) yes
N28 C38 . 1.494(6) yes
N28 C29 . 1.431(9) yes
N28 C41 . 1.494(6) yes
C29 C30 . 1.398(10) yes
C29 C34 . 1.416(10) yes
C30 C31 . 1.399(11) yes
C30 C37 . 1.509(11) yes
C31 C32 . 1.384(12) yes
C31 H311 . 0.929 no
C32 C33 . 1.378(11) yes
C32 C36 . 1.540(11) yes
C33 C34 . 1.382(11) yes
C33 H331 . 0.931 no
C34 C35 . 1.464(10) yes
C35 H351 . 0.972 no
C35 H352 . 0.967 no
C36 H363 . 0.963 no
C36 H362 . 0.959 no
C36 H361 . 0.958 no
C37 H371 . 0.958 no
C37 H372 . 0.954 no
C37 H373 . 0.963 no
C38 C39 . 1.495(6) yes
C38 H381 . 0.970 no
C38 H382 . 0.971 no
C39 C40 . 1.501(6) yes
C39 H391 . 0.972 no
C39 H392 . 0.970 no
C40 N44 . 1.500(6) yes
C40 H401 . 0.970 no
C40 H402 . 0.973 no
C41 C42 . 1.497(6) yes
C41 H411 . 0.970 no
C41 H412 . 0.971 no
C42 C43 . 1.494(6) yes
C42 H421 . 0.971 no
C42 H422 . 0.972 no
C43 N44 . 1.493(6) yes
C43 H431 . 0.970 no
C43 H432 . 0.970 no
N44 C45 . 1.436(8) yes
N44 C45 . 1.436(8) yes
C45 C46 . 1.390(11) yes
C45 C52 . 1.399(10) yes
C46 C47 . 1.523(10) yes
C46 C48 . 1.394(10) yes
C47 H471 . 0.962 no
C47 H472 . 0.964 no
C47 H473 . 0.964 no
C48 C49 . 1.380(11) yes
C48 H481 . 0.933 no
C49 C50 . 1.504(11) yes
C49 C51 . 1.411(11) yes
C50 H503 . 0.960 no
C50 H502 . 0.960 no
C50 H501 . 0.964 no
C51 C52 . 1.375(10) yes
C51 H511 . 0.917 no
C52 C53 . 1.495(11) yes
C53 H533 . 0.961 no
C53 H532 . 0.957 no
C53 H531 . 0.959 no
C54 N55 . 1.345(8) yes
C54 N68 . 1.354(8) yes
N55 C56 . 1.431(9) yes
N55 C65 . 1.477(9) yes
C56 C57 . 1.404(10) yes
C56 C61 . 1.400(10) yes
C57 C58 . 1.411(9) yes
C57 C64 . 1.485(10) yes
C58 C59 . 1.378(10) yes
C58 H581 . 0.934 no
C59 C60 . 1.384(11) yes
C59 C63 . 1.508(10) yes
C60 C61 . 1.396(11) yes
C60 H601 . 0.932 no
C61 C62 . 1.498(10) yes
C62 H623 . 0.962 no
C62 H622 . 0.956 no
C62 H621 . 0.960 no
C63 H631 . 0.960 no
C63 H632 . 0.961 no
C63 H633 . 0.961 no
C64 H643 . 0.961 no
C64 H642 . 0.957 no
C64 H641 . 0.961 no
C65 C66 . 1.441(12) yes
C65 H651 . 0.973 no
C65 H652 . 0.974 no
C66 C67 . 1.457(11) yes
C66 H661 . 0.976 no
C66 H662 . 0.974 no
C67 N68 . 1.478(9) yes
C67 H671 . 0.971 no
C67 H672 . 0.972 no
N68 C69 . 1.446(8) yes
C69 C70 . 1.383(10) yes
C69 C75 . 1.423(10) yes
C70 C71 . 1.400(10) yes
C70 C77 . 1.513(11) yes
C71 C72 . 1.387(12) yes
C71 H711 . 0.929 no
C72 C73 . 1.517(10) yes
C72 C74 . 1.389(11) yes
C73 H733 . 0.961 no
C73 H732 . 0.963 no
C73 H731 . 0.963 no
C74 C75 . 1.413(10) yes
C74 H741 . 0.932 no
C75 C76 . 1.485(10) yes
C76 H761 . 0.974 no
C76 H762 . 0.972 no
C77 H771 . 0.963 no
C77 H772 . 0.957 no
C77 H773 . 0.966 no
