#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/97/4079742.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_4079742
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         'C46 H59 Ir1 N4'
_chemical_formula_sum            'C46 H59 Ir N4'
_chemical_formula_weight         860.22
_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                 120.2697(6)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   32.1355(4)
_cell_length_b                   20.8001(3)
_cell_length_c                   20.6871(3)
_cell_measurement_reflns_used    13116
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     11942.5(3)
_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 0.991
_diffrn_measured_fraction_theta_max 0.990
_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  0.077
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            55182
_diffrn_reflns_theta_full        25.279
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_min         5.106
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.391
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5280
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_refine_diff_density_max         6.37
_refine_diff_density_min         -5.38
_refine_ls_extinction_coef       160(10)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         13541
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.0007090
_refine_ls_shift/su_mean         0.0000139
_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: 
 1.68 0.882 0.122 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1022
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.1022
_reflns_limit_h_max              35
_reflns_limit_h_min              -41
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                8280
_reflns_number_total             13541
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.56
_oxford_diffrn_Wilson_scale      823.22
_oxford_refine_ls_r_factor_ref   0.1077
_oxford_refine_ls_scale          0.0214073(13)
_oxford_reflns_number_all        13541
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 295npct10
_cod_data_source_file            om301060h_si_002.cif
_cod_data_source_block           1b
_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        'C46 H59 Ir1 N4'
_cod_database_code               4079742
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
CONT EXTPARAM 
RIDE IR  (   1,X'S) H   (  11,X'S) 
RIDE C   (   6,X'S) H   (  62,X'S) H   (  63,X'S) H   (  61,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  11,X'S) H   ( 112,X'S) H   ( 113,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 123,X'S) H   ( 121,X'S) H   ( 122,X'S) 
RIDE C   (  13,X'S) H   ( 132,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 142,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) H   ( 152,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) H   ( 162,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) H   ( 202,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  25,X'S) H   ( 252,X'S) H   ( 253,X'S) H   ( 251,X'S) 
RIDE C   (  26,X'S) H   ( 263,X'S) H   ( 261,X'S) H   ( 262,X'S) 
RIDE C   (  31,X'S) H   ( 312,X'S) H   ( 311,X'S) H   ( 313,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  36,X'S) H   ( 362,X'S) H   ( 361,X'S) H   ( 363,X'S) 
RIDE C   (  37,X'S) H   ( 372,X'S) H   ( 371,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   (  45,X'S) H   ( 451,X'S) H   ( 452,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) 
RIDE C   (  50,X'S) H   ( 502,X'S) H   ( 501,X'S) H   ( 503,X'S) 
RIDE C   (  51,X'S) H   ( 512,X'S) H   ( 511,X'S) H   ( 513,X'S) 
RIDE IR  (  52,X'S) H   ( 521,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) H   ( 552,X'S) 
RIDE C   (  56,X'S) H   ( 562,X'S) H   ( 561,X'S) 
RIDE C   (  57,X'S) H   ( 572,X'S) H   ( 571,X'S) 
RIDE C   (  58,X'S) H   ( 582,X'S) H   ( 581,X'S) 
RIDE C   (  62,X'S) H   ( 621,X'S) H   ( 622,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) 
RIDE C   (  65,X'S) H   ( 651,X'S) 
RIDE C   (  67,X'S) H   ( 671,X'S) H   ( 672,X'S) H   ( 673,X'S) 
RIDE C   (  68,X'S) H   ( 681,X'S) H   ( 682,X'S) H   ( 683,X'S) 
RIDE C   (  71,X'S) H   ( 711,X'S) 
RIDE C   (  73,X'S) H   ( 731,X'S) 
RIDE C   (  75,X'S) H   ( 751,X'S) H   ( 752,X'S) H   ( 753,X'S) 
RIDE C   (  76,X'S) H   ( 761,X'S) H   ( 763,X'S) H   ( 762,X'S) 
RIDE C   (  77,X'S) H   ( 773,X'S) H   ( 772,X'S) H   ( 771,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
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
Ir1 Ir 0.320385(13) 0.492657(15) 0.398585(19) 0.0203 1.0000 Uani . .
C2 C 0.2744(3) 0.4172(4) 0.3551(4) 0.0226 1.0000 Uani . .
N3 N 0.2453(3) 0.4032(3) 0.2803(4) 0.0249 1.0000 Uani . .
C4 C 0.2388(3) 0.4492(4) 0.2240(5) 0.0231 1.0000 Uani . .
C5 C 0.2069(3) 0.5008(4) 0.2091(4) 0.0218 1.0000 Uani . .
C6 C 0.1798(3) 0.5100(5) 0.2500(5) 0.0326 1.0000 Uani . .
C7 C 0.2011(3) 0.5444(4) 0.1550(5) 0.0270 1.0000 Uani . .
C8 C 0.2260(3) 0.5397(4) 0.1161(5) 0.0282 1.0000 Uani . .
C9 C 0.2555(3) 0.4869(5) 0.1300(4) 0.0292 1.0000 Uani . .
C10 C 0.2623(3) 0.4407(4) 0.1831(5) 0.0251 1.0000 Uani . .
C11 C 0.2930(3) 0.3826(4) 0.1916(5) 0.0338 1.0000 Uani . .
C12 C 0.2226(3) 0.5911(5) 0.0625(5) 0.0389 1.0000 Uani . .
C13 C 0.2260(4) 0.3380(4) 0.2515(5) 0.0321 1.0000 Uani . .
C14 C 0.1790(4) 0.3223(5) 0.2490(5) 0.0387 1.0000 Uani . .
C15 C 0.1893(4) 0.3071(5) 0.3272(6) 0.0454 1.0000 Uani . .
C16 C 0.2158(4) 0.3591(5) 0.3815(5) 0.0404 1.0000 Uani . .
N17 N 0.2666(3) 0.3761(4) 0.4010(4) 0.0240 1.0000 Uani . .
C18 C 0.3009(3) 0.3801(4) 0.4809(5) 0.0251 1.0000 Uani . .
C19 C 0.3112(3) 0.4424(4) 0.5144(5) 0.0282 1.0000 Uani . .
C20 C 0.2895(3) 0.4994(5) 0.4686(5) 0.0314 1.0000 Uani . .
C21 C 0.3451(3) 0.4431(5) 0.5909(5) 0.0323 1.0000 Uani . .
C22 C 0.3654(4) 0.3889(5) 0.6327(5) 0.0356 1.0000 Uani . .
C23 C 0.3521(3) 0.3296(5) 0.5980(5) 0.0337 1.0000 Uani . .
C24 C 0.3201(4) 0.3245(5) 0.5210(5) 0.0327 1.0000 Uani . .
C25 C 0.3075(4) 0.2594(5) 0.4835(6) 0.0429 1.0000 Uani . .
C26 C 0.4025(4) 0.3930(6) 0.7159(5) 0.0498 1.0000 Uani . .
C27 C 0.3641(3) 0.5703(4) 0.4419(4) 0.0222 1.0000 Uani . .
N28 N 0.3531(2) 0.6332(3) 0.4304(4) 0.0226 1.0000 Uani . .
C29 C 0.3052(3) 0.6537(4) 0.3847(5) 0.0224 1.0000 Uani . .
C30 C 0.2768(3) 0.6728(4) 0.4157(6) 0.0339 1.0000 Uani . .
C31 C 0.2982(4) 0.6730(5) 0.5006(6) 0.0411 1.0000 Uani . .
C32 C 0.2299(4) 0.6928(4) 0.3696(6) 0.0384 1.0000 Uani . .
C33 C 0.2092(4) 0.6958(4) 0.2931(6) 0.0375 1.0000 Uani . .
C34 C 0.2377(3) 0.6782(4) 0.2628(5) 0.0271 1.0000 Uani . .
C35 C 0.2845(3) 0.6573(4) 0.3060(5) 0.0207 1.0000 Uani . .
C36 C 0.3127(3) 0.6373(5) 0.2692(5) 0.0318 1.0000 Uani . .
C37 C 0.1572(4) 0.7150(6) 0.2426(7) 0.0553 1.0000 Uani . .
C38 C 0.3886(3) 0.6845(4) 0.4745(5) 0.0262 1.0000 Uani . .
C39 C 0.4206(3) 0.7018(4) 0.4428(5) 0.0284 1.0000 Uani . .
C40 C 0.4423(3) 0.6411(5) 0.4288(5) 0.0331 1.0000 Uani . .
C41 C 0.4548(3) 0.5907(4) 0.4879(5) 0.0315 1.0000 Uani . .
N42 N 0.4120(2) 0.5543(3) 0.4795(4) 0.0252 1.0000 Uani . .
C43 C 0.4185(3) 0.4856(4) 0.4929(5) 0.0229 1.0000 Uani . .
C44 C 0.3980(3) 0.4440(4) 0.4307(5) 0.0250 1.0000 Uani . .
C45 C 0.3683(3) 0.4707(4) 0.3552(5) 0.0255 1.0000 Uani . .
C46 C 0.4025(3) 0.3785(5) 0.4463(6) 0.0326 1.0000 Uani . .
C47 C 0.4275(4) 0.3538(5) 0.5177(6) 0.0341 1.0000 Uani . .
C48 C 0.4491(4) 0.3967(5) 0.5779(6) 0.0357 1.0000 Uani . .
C49 C 0.4442(3) 0.4634(5) 0.5666(5) 0.0283 1.0000 Uani . .
C50 C 0.4652(4) 0.5089(6) 0.6323(5) 0.0461 1.0000 Uani . .
C51 C 0.4334(4) 0.2826(5) 0.5330(7) 0.0491 1.0000 Uani . .
Ir52 Ir 0.500000(7) 0.07188(2) 0.250000(7) 0.0217 1.0000 Uani S T
C53 C 0.5524(3) 0.0743(4) 0.3598(5) 0.0251 1.0000 Uani . .
N54 N 0.5605(3) 0.1206(4) 0.4114(4) 0.0301 1.0000 Uani . .
C55 C 0.5941(3) 0.1125(5) 0.4928(5) 0.0371 1.0000 Uani . .
C56 C 0.6463(4) 0.1259(5) 0.5162(5) 0.0440 1.0000 Uani . .
C57 C 0.6597(3) 0.0917(5) 0.4647(6) 0.0430 1.0000 Uani . .
C58 C 0.6372(3) 0.0256(4) 0.4429(5) 0.0346 1.0000 Uani . .
N59 N 0.5850(3) 0.0247(3) 0.3849(4) 0.0262 1.0000 Uani . .
C60 C 0.5734(3) -0.0273(4) 0.3329(5) 0.0292 1.0000 Uani . .
C61 C 0.5656(3) -0.0117(6) 0.2607(5) 0.0358 1.0000 Uani . .
C62 C 0.5621(4) 0.0555(5) 0.2384(6) 0.0402 1.0000 Uani . .
C63 C 0.5567(3) -0.0656(6) 0.2130(6) 0.0435 1.0000 Uani . .
C64 C 0.5570(4) -0.1272(6) 0.2356(7) 0.0525 1.0000 Uani . .
C65 C 0.5645(4) -0.1393(6) 0.3060(7) 0.0485 1.0000 Uani . .
C66 C 0.5718(4) -0.0896(5) 0.3561(6) 0.0372 1.0000 Uani . .
C67 C 0.5765(4) -0.1035(5) 0.4297(6) 0.0438 1.0000 Uani . .
C68 C 0.5483(5) -0.1846(7) 0.1821(8) 0.0714 1.0000 Uani . .
C69 C 0.5316(3) 0.1788(4) 0.3895(5) 0.0271 1.0000 Uani . .
C70 C 0.4931(3) 0.1835(5) 0.4025(5) 0.0318 1.0000 Uani . .
C71 C 0.4655(3) 0.2398(5) 0.3804(5) 0.0329 1.0000 Uani . .
C72 C 0.4758(3) 0.2906(5) 0.3469(5) 0.0304 1.0000 Uani . .
C73 C 0.5156(3) 0.2846(5) 0.3378(5) 0.0325 1.0000 Uani . .
C74 C 0.5435(3) 0.2295(4) 0.3578(5) 0.0247 1.0000 Uani . .
C75 C 0.5845(3) 0.2256(5) 0.3433(6) 0.0339 1.0000 Uani . .
C76 C 0.4435(4) 0.3491(5) 0.3184(6) 0.0421 1.0000 Uani . .
C77 C 0.4807(4) 0.1316(5) 0.4411(5) 0.0449 1.0000 Uani . .
H62 H 0.1579 0.5453 0.2283 0.0479 1.0000 Uiso R .
H63 H 0.2018 0.5186 0.3018 0.0480 1.0000 Uiso R .
H61 H 0.1618 0.4718 0.2458 0.0481 1.0000 Uiso R .
H71 H 0.1798 0.5783 0.1442 0.0329 1.0000 Uiso R .
H91 H 0.2712 0.4821 0.1028 0.0349 1.0000 Uiso R .
H112 H 0.3191 0.3951 0.1842 0.0520 1.0000 Uiso R .
H113 H 0.3060 0.3647 0.2409 0.0519 1.0000 Uiso R .
H111 H 0.2739 0.3505 0.1553 0.0521 1.0000 Uiso R .
H123 H 0.2120 0.5724 0.0143 0.0581 1.0000 Uiso R .
H121 H 0.2538 0.6103 0.0806 0.0579 1.0000 Uiso R .
H122 H 0.2001 0.6235 0.0582 0.0580 1.0000 Uiso R .
H132 H 0.2500 0.3068 0.2833 0.0389 1.0000 Uiso R .
H131 H 0.2205 0.3345 0.2008 0.0389 1.0000 Uiso R .
H142 H 0.1573 0.3587 0.2292 0.0469 1.0000 Uiso R .
H141 H 0.1642 0.2852 0.2171 0.0469 1.0000 Uiso R .
H151 H 0.2082 0.2678 0.3440 0.0550 1.0000 Uiso R .
H152 H 0.1587 0.3005 0.3253 0.0551 1.0000 Uiso R .
H161 H 0.2175 0.3471 0.4282 0.0489 1.0000 Uiso R .
H162 H 0.1961 0.3977 0.3615 0.0491 1.0000 Uiso R .
H211 H 0.3541 0.4828 0.6148 0.0390 1.0000 Uiso R .
H231 H 0.3648 0.2924 0.6263 0.0408 1.0000 Uiso R .
H252 H 0.3315 0.2286 0.5148 0.0640 1.0000 Uiso R .
H253 H 0.3063 0.2621 0.4363 0.0641 1.0000 Uiso R .
H251 H 0.2765 0.2458 0.4752 0.0640 1.0000 Uiso R .
H263 H 0.4035 0.3529 0.7398 0.0750 1.0000 Uiso R .
H261 H 0.4339 0.4021 0.7232 0.0749 1.0000 Uiso R .
H262 H 0.3936 0.4268 0.7384 0.0750 1.0000 Uiso R .
H312 H 0.2736 0.6619 0.5119 0.0621 1.0000 Uiso R .
H311 H 0.3106 0.7149 0.5203 0.0619 1.0000 Uiso R .
H313 H 0.3237 0.6422 0.5233 0.0619 1.0000 Uiso R .
H321 H 0.2119 0.7048 0.3913 0.0470 1.0000 Uiso R .
H341 H 0.2247 0.6811 0.2110 0.0329 1.0000 Uiso R .
H362 H 0.2964 0.6516 0.2179 0.0490 1.0000 Uiso R .
H361 H 0.3441 0.6563 0.2954 0.0490 1.0000 Uiso R .
H363 H 0.3157 0.5914 0.2705 0.0490 1.0000 Uiso R .
H372 H 0.1536 0.7353 0.1985 0.0830 1.0000 Uiso R .
H371 H 0.1479 0.7444 0.2688 0.0830 1.0000 Uiso R .
H373 H 0.1371 0.6775 0.2287 0.0831 1.0000 Uiso R .
H381 H 0.3712 0.7226 0.4751 0.0320 1.0000 Uiso R .
H382 H 0.4087 0.6689 0.5253 0.0319 1.0000 Uiso R .
H391 H 0.4466 0.7295 0.4781 0.0350 1.0000 Uiso R .
H392 H 0.4016 0.7246 0.3957 0.0351 1.0000 Uiso R .
H401 H 0.4716 0.6529 0.4291 0.0399 1.0000 Uiso R .
H402 H 0.4194 0.6232 0.3802 0.0400 1.0000 Uiso R .
H411 H 0.4709 0.6112 0.5365 0.0390 1.0000 Uiso R .
H412 H 0.4765 0.5602 0.4850 0.0389 1.0000 Uiso R .
H461 H 0.3878 0.3499 0.4063 0.0400 1.0000 Uiso R .
H481 H 0.4669 0.3809 0.6266 0.0441 1.0000 Uiso R .
H502 H 0.4691 0.4868 0.6756 0.0690 1.0000 Uiso R .
H501 H 0.4959 0.5238 0.6414 0.0691 1.0000 Uiso R .
H503 H 0.4439 0.5448 0.6215 0.0689 1.0000 Uiso R .
H512 H 0.4302 0.2726 0.5757 0.0730 1.0000 Uiso R .
H511 H 0.4646 0.2691 0.5426 0.0730 1.0000 Uiso R .
H513 H 0.4090 0.2599 0.4900 0.0730 1.0000 Uiso R .
H551 H 0.5842 0.1414 0.5197 0.0441 1.0000 Uiso R .
H552 H 0.5919 0.0683 0.5062 0.0440 1.0000 Uiso R .
H562 H 0.6667 0.1106 0.5670 0.0542 1.0000 Uiso R .
H561 H 0.6506 0.1717 0.5142 0.0539 1.0000 Uiso R .
H572 H 0.6943 0.0873 0.4899 0.0529 1.0000 Uiso R .
H571 H 0.6488 0.1174 0.4197 0.0529 1.0000 Uiso R .
H582 H 0.6545 0.0018 0.4234 0.0409 1.0000 Uiso R .
H581 H 0.6412 0.0042 0.4877 0.0409 1.0000 Uiso R .
H631 H 0.5506 -0.0582 0.1644 0.0520 1.0000 Uiso R .
H651 H 0.5647 -0.1816 0.3208 0.0590 1.0000 Uiso R .
H671 H 0.5664 -0.1467 0.4306 0.0670 1.0000 Uiso R .
H672 H 0.6096 -0.0986 0.4689 0.0671 1.0000 Uiso R .
H673 H 0.5566 -0.0744 0.4385 0.0670 1.0000 Uiso R .
H681 H 0.5365 -0.2208 0.1968 0.1080 1.0000 Uiso R .
H682 H 0.5780 -0.1964 0.1844 0.1081 1.0000 Uiso R .
H683 H 0.5251 -0.1727 0.1316 0.1080 1.0000 Uiso R .
H711 H 0.4397 0.2434 0.3885 0.0400 1.0000 Uiso R .
H731 H 0.5240 0.3188 0.3177 0.0390 1.0000 Uiso R .
H751 H 0.5890 0.2665 0.3257 0.0512 1.0000 Uiso R .
H752 H 0.6136 0.2143 0.3886 0.0510 1.0000 Uiso R .
H753 H 0.5779 0.1934 0.3058 0.0511 1.0000 Uiso R .
H761 H 0.4528 0.3754 0.2896 0.0631 1.0000 Uiso R .
H763 H 0.4463 0.3736 0.3598 0.0629 1.0000 Uiso R .
H762 H 0.4106 0.3360 0.2870 0.0630 1.0000 Uiso R .
H773 H 0.4465 0.1304 0.4212 0.0669 1.0000 Uiso R .
H772 H 0.4967 0.1401 0.4939 0.0670 1.0000 Uiso R .
H771 H 0.4913 0.0907 0.4331 0.0671 1.0000 Uiso R .
H11 H 0.2836 0.5323 0.3433 0.0560 1.0000 Uiso R .
H621 H 0.5559 0.0612 0.1879 0.0490 1.0000 Uiso R .
H201 H 0.2987 0.5383 0.4984 0.0379 1.0000 Uiso R .
H451 H 0.3813 0.5078 0.3431 0.0308 1.0000 Uiso R .
H452 H 0.3565 0.4399 0.3146 0.0310 1.0000 Uiso R .
H202 H 0.2547 0.4967 0.4396 0.0380 1.0000 Uiso R .
H622 H 0.5898 0.0813 0.2729 0.0492 1.0000 Uiso R .
H521 H 0.5000 0.1434 0.2500 0.0330 1.0000 Uiso RS .
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'
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'
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'
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 . Ir1 C20 . 82.4(3) yes
C2 . Ir1 C27 . 177.5(4) yes
C20 . Ir1 C27 . 95.9(3) yes
C2 . Ir1 C45 . 99.4(3) yes
C20 . Ir1 C45 . 163.2(3) yes
C27 . Ir1 C45 . 82.7(3) yes
C2 . Ir1 H11 . 88.1 no
C20 . Ir1 H11 . 91.5 no
C27 . Ir1 H11 . 90.2 no
C45 . Ir1 H11 . 105.2 no
Ir1 . C2 N3 . 126.3(6) yes
Ir1 . C2 N17 . 121.0(6) yes
N3 . C2 N17 . 112.5(7) yes
C2 . N3 C4 . 120.5(7) yes
C2 . N3 C13 . 123.6(7) yes
C4 . N3 C13 . 115.0(7) yes
N3 . C4 C5 . 118.5(7) yes
N3 . C4 C10 . 120.2(8) yes
C5 . C4 C10 . 121.3(7) yes
C4 . C5 C6 . 122.6(7) yes
C4 . C5 C7 . 117.7(7) yes
C6 . C5 C7 . 119.6(8) yes
C5 . C6 H62 . 109.3 no
C5 . C6 H63 . 110.1 no
H62 . C6 H63 . 109.5 no
C5 . C6 H61 . 109.8 no
H62 . C6 H61 . 109.0 no
H63 . C6 H61 . 109.1 no
C5 . C7 C8 . 122.7(8) yes
C5 . C7 H71 . 118.5 no
C8 . C7 H71 . 118.8 no
C7 . C8 C9 . 117.9(8) yes
C7 . C8 C12 . 121.8(8) yes
C9 . C8 C12 . 120.3(8) yes
C8 . C9 C10 . 122.2(8) yes
C8 . C9 H91 . 118.9 no
C10 . C9 H91 . 118.9 no
C4 . C10 C9 . 118.0(8) yes
C4 . C10 C11 . 123.2(8) yes
C9 . C10 C11 . 118.7(8) yes
C10 . C11 H112 . 109.5 no
C10 . C11 H113 . 110.0 no
H112 . C11 H113 . 109.1 no
C10 . C11 H111 . 110.0 no
H112 . C11 H111 . 109.1 no
H113 . C11 H111 . 109.1 no
C8 . C12 H123 . 109.4 no
C8 . C12 H121 . 109.6 no
H123 . C12 H121 . 109.2 no
C8 . C12 H122 . 109.7 no
H123 . C12 H122 . 109.4 no
H121 . C12 H122 . 109.5 no
N3 . C13 C14 . 114.6(8) yes
N3 . C13 H132 . 108.1 no
C14 . C13 H132 . 108.4 no
N3 . C13 H131 . 108.2 no
C14 . C13 H131 . 108.0 no
H132 . C13 H131 . 109.4 no
C13 . C14 C15 . 109.3(8) yes
C13 . C14 H142 . 109.6 no
C15 . C14 H142 . 109.9 no
C13 . C14 H141 . 109.3 no
C15 . C14 H141 . 109.2 no
H142 . C14 H141 . 109.4 no
C14 . C15 C16 . 113.0(8) yes
C14 . C15 H151 . 108.6 no
C16 . C15 H151 . 109.0 no
C14 . C15 H152 . 108.3 no
C16 . C15 H152 . 108.4 no
H151 . C15 H152 . 109.5 no
C15 . C16 N17 . 120.2(9) yes
C15 . C16 H161 . 106.9 no
N17 . C16 H161 . 106.3 no
C15 . C16 H162 . 106.1 no
N17 . C16 H162 . 107.6 no
H161 . C16 H162 . 109.5 no
C16 . N17 C2 . 120.2(7) yes
C16 . N17 C18 . 114.5(7) yes
C2 . N17 C18 . 116.5(7) yes
N17 . C18 C19 . 117.4(8) yes
N17 . C18 C24 . 119.3(8) yes
C19 . C18 C24 . 123.2(8) yes
C18 . C19 C20 . 120.4(8) yes
C18 . C19 C21 . 114.6(8) yes
C20 . C19 C21 . 124.9(8) yes
Ir1 . C20 C19 . 98.8(5) yes
Ir1 . C20 H201 . 112.9 no
C19 . C20 H201 . 111.9 no
Ir1 . C20 H202 . 111.2 no
C19 . C20 H202 . 112.4 no
H201 . C20 H202 . 109.4 no
C19 . C21 C22 . 124.0(9) yes
C19 . C21 H211 . 117.8 no
C22 . C21 H211 . 118.2 no
C21 . C22 C23 . 118.9(9) yes
C21 . C22 C26 . 121.3(9) yes
C23 . C22 C26 . 119.8(9) yes
C22 . C23 C24 . 121.1(9) yes
C22 . C23 H231 . 119.6 no
C24 . C23 H231 . 119.3 no
C23 . C24 C18 . 118.1(9) yes
C23 . C24 C25 . 120.5(9) yes
C18 . C24 C25 . 121.5(9) yes
C24 . C25 H252 . 109.6 no
C24 . C25 H253 . 109.5 no
H252 . C25 H253 . 109.4 no
C24 . C25 H251 . 109.8 no
H252 . C25 H251 . 109.3 no
H253 . C25 H251 . 109.3 no
C22 . C26 H263 . 109.7 no
C22 . C26 H261 . 110.4 no
H263 . C26 H261 . 109.2 no
C22 . C26 H262 . 109.5 no
H263 . C26 H262 . 109.0 no
H261 . C26 H262 . 109.0 no
Ir1 . C27 N28 . 129.4(6) yes
Ir1 . C27 N42 . 112.7(6) yes
N28 . C27 N42 . 117.1(7) yes
C27 . N28 C29 . 121.0(7) yes
C27 . N28 C38 . 122.4(7) yes
C29 . N28 C38 . 115.9(6) yes
N28 . C29 C30 . 121.3(8) yes
N28 . C29 C35 . 120.8(7) yes
C30 . C29 C35 . 117.9(8) yes
C29 . C30 C31 . 120.2(9) yes
C29 . C30 C32 . 120.2(9) yes
C31 . C30 C32 . 119.5(9) yes
C30 . C31 H312 . 109.4 no
C30 . C31 H311 . 109.9 no
H312 . C31 H311 . 109.3 no
C30 . C31 H313 . 109.8 no
H312 . C31 H313 . 109.1 no
H311 . C31 H313 . 109.3 no
C30 . C32 C33 . 122.4(10) yes
C30 . C32 H321 . 118.6 no
C33 . C32 H321 . 119.0 no
C32 . C33 C34 . 117.2(9) yes
C32 . C33 C37 . 122.3(10) yes
C34 . C33 C37 . 120.4(10) yes
C33 . C34 C35 . 122.7(9) yes
C33 . C34 H341 . 118.7 no
C35 . C34 H341 . 118.6 no
C29 . C35 C34 . 119.5(8) yes
C29 . C35 C36 . 120.7(7) yes
C34 . C35 C36 . 119.8(8) yes
C35 . C36 H362 . 109.9 no
C35 . C36 H361 . 109.4 no
H362 . C36 H361 . 109.2 no
C35 . C36 H363 . 109.8 no
H362 . C36 H363 . 109.1 no
H361 . C36 H363 . 109.4 no
C33 . C37 H372 . 109.7 no
C33 . C37 H371 . 109.2 no
H372 . C37 H371 . 109.5 no
C33 . C37 H373 . 109.6 no
H372 . C37 H373 . 109.4 no
H371 . C37 H373 . 109.4 no
N28 . C38 C39 . 112.5(7) yes
N28 . C38 H381 . 108.8 no
C39 . C38 H381 . 109.3 no
N28 . C38 H382 . 108.0 no
C39 . C38 H382 . 108.9 no
H381 . C38 H382 . 109.3 no
C38 . C39 C40 . 111.0(7) yes
C38 . C39 H391 . 109.3 no
C40 . C39 H391 . 109.0 no
C38 . C39 H392 . 109.2 no
C40 . C39 H392 . 109.0 no
H391 . C39 H392 . 109.4 no
C39 . C40 C41 . 112.2(8) yes
C39 . C40 H401 . 108.9 no
C41 . C40 H401 . 108.0 no
C39 . C40 H402 . 109.3 no
C41 . C40 H402 . 109.0 no
H401 . C40 H402 . 109.3 no
C40 . C41 N42 . 113.9(7) yes
C40 . C41 H411 . 108.7 no
N42 . C41 H411 . 108.8 no
C40 . C41 H412 . 108.1 no
N42 . C41 H412 . 108.1 no
H411 . C41 H412 . 109.2 no
C41 . N42 C27 . 130.1(7) yes
C41 . N42 C43 . 116.2(7) yes
C27 . N42 C43 . 111.0(7) yes
N42 . C43 C44 . 118.4(7) yes
N42 . C43 C49 . 118.8(8) yes
C44 . C43 C49 . 122.8(8) yes
C43 . C44 C45 . 119.5(8) yes
C43 . C44 C46 . 116.3(8) yes
C45 . C44 C46 . 123.7(9) yes
Ir1 . C45 C44 . 81.8(5) yes
Ir1 . C45 H451 . 115.1 no
C44 . C45 H451 . 116.4 no
Ir1 . C45 H452 . 116.3 no
C44 . C45 H452 . 115.5 no
H451 . C45 H452 . 109.5 no
C44 . C46 C47 . 123.5(9) yes
C44 . C46 H461 . 118.1 no
C47 . C46 H461 . 118.4 no
C46 . C47 C48 . 118.5(9) yes
C46 . C47 C51 . 122.5(10) yes
C48 . C47 C51 . 119.1(10) yes
C47 . C48 C49 . 121.2(9) yes
C47 . C48 H481 . 119.8 no
C49 . C48 H481 . 119.0 no
C48 . C49 C43 . 117.7(9) yes
C48 . C49 C50 . 120.5(9) yes
C43 . C49 C50 . 121.8(9) yes
C49 . C50 H502 . 109.3 no
C49 . C50 H501 . 109.2 no
H502 . C50 H501 . 109.5 no
C49 . C50 H503 . 109.7 no
H502 . C50 H503 . 109.6 no
H501 . C50 H503 . 109.5 no
C47 . C51 H512 . 110.3 no
C47 . C51 H511 . 109.8 no
H512 . C51 H511 . 109.3 no
C47 . C51 H513 . 109.3 no
H512 . C51 H513 . 109.2 no
H511 . C51 H513 . 109.1 no
C62 6_655 Ir52 C53 6_655 80.6(4) yes
C62 6_655 Ir52 C53 . 99.9(4) yes
C53 6_655 Ir52 C53 . 177.2(5) yes
C62 6_655 Ir52 C62 . 161.8(6) yes
C53 6_655 Ir52 C62 . 99.9(4) yes
C53 . Ir52 C62 . 80.6(4) yes
C62 6_655 Ir52 H521 . 99.1 no
C53 6_655 Ir52 H521 . 88.6 no
C53 . Ir52 H521 . 88.6 no
C62 . Ir52 H521 . 99.1 no
Ir52 . C53 N54 . 128.1(6) yes
Ir52 . C53 N59 . 116.6(6) yes
N54 . C53 N59 . 115.3(7) yes
C53 . N54 C55 . 123.6(8) yes
C53 . N54 C69 . 120.3(7) yes
C55 . N54 C69 . 115.7(7) yes
N54 . C55 C56 . 113.3(8) yes
N54 . C55 H551 . 108.6 no
C56 . C55 H551 . 109.3 no
N54 . C55 H552 . 108.3 no
C56 . C55 H552 . 108.1 no
H551 . C55 H552 . 109.3 no
C55 . C56 C57 . 110.5(8) yes
C55 . C56 H562 . 108.8 no
C57 . C56 H562 . 109.4 no
C55 . C56 H561 . 109.1 no
C57 . C56 H561 . 109.4 no
H562 . C56 H561 . 109.6 no
C56 . C57 C58 . 111.8(9) yes
C56 . C57 H572 . 108.8 no
C58 . C57 H572 . 108.9 no
C56 . C57 H571 . 108.8 no
C58 . C57 H571 . 109.1 no
H572 . C57 H571 . 109.4 no
C57 . C58 N59 . 115.3(7) yes
C57 . C58 H582 . 107.3 no
N59 . C58 H582 . 107.8 no
C57 . C58 H581 . 108.5 no
N59 . C58 H581 . 108.4 no
H582 . C58 H581 . 109.5 no
C58 . N59 C53 . 128.9(7) yes
C58 . N59 C60 . 112.0(7) yes
C53 . N59 C60 . 115.1(7) yes
N59 . C60 C61 . 117.2(8) yes
N59 . C60 C66 . 119.0(8) yes
C61 . C60 C66 . 123.8(9) yes
C60 . C61 C62 . 119.6(9) yes
C60 . C61 C63 . 114.7(10) yes
C62 . C61 C63 . 125.4(9) yes
Ir52 . C62 C61 . 92.5(6) yes
Ir52 . C62 H621 . 113.8 no
C61 . C62 H621 . 113.6 no
Ir52 . C62 H622 . 112.8 no
C61 . C62 H622 . 113.7 no
H621 . C62 H622 . 109.7 no
C61 . C63 C64 . 122.5(10) yes
C61 . C63 H631 . 118.4 no
C64 . C63 H631 . 119.0 no
C63 . C64 C65 . 120.2(11) yes
C63 . C64 C68 . 120.6(12) yes
C65 . C64 C68 . 119.1(12) yes
C64 . C65 C66 . 121.6(11) yes
C64 . C65 H651 . 119.4 no
C66 . C65 H651 . 118.9 no
C65 . C66 C60 . 117.1(10) yes
C65 . C66 C67 . 120.7(10) yes
C60 . C66 C67 . 122.2(9) yes
C66 . C67 H671 . 110.0 no
C66 . C67 H672 . 110.0 no
H671 . C67 H672 . 109.0 no
C66 . C67 H673 . 109.8 no
H671 . C67 H673 . 108.8 no
H672 . C67 H673 . 109.3 no
C64 . C68 H681 . 109.4 no
C64 . C68 H682 . 110.0 no
H681 . C68 H682 . 109.0 no
C64 . C68 H683 . 109.7 no
H681 . C68 H683 . 109.4 no
H682 . C68 H683 . 109.3 no
N54 . C69 C70 . 119.2(8) yes
N54 . C69 C74 . 119.5(8) yes
C70 . C69 C74 . 121.3(8) yes
C69 . C70 C71 . 118.3(9) yes
C69 . C70 C77 . 123.2(9) yes
C71 . C70 C77 . 118.5(9) yes
C70 . C71 C72 . 121.7(9) yes
C70 . C71 H711 . 119.1 no
C72 . C71 H711 . 119.2 no
C71 . C72 C73 . 117.7(9) yes
C71 . C72 C76 . 121.0(9) yes
C73 . C72 C76 . 121.2(9) yes
C72 . C73 C74 . 122.6(9) yes
C72 . C73 H731 . 119.0 no
C74 . C73 H731 . 118.4 no
C69 . C74 C73 . 118.4(8) yes
C69 . C74 C75 . 122.3(8) yes
C73 . C74 C75 . 119.3(8) yes
C74 . C75 H751 . 109.9 no
C74 . C75 H752 . 109.9 no
H751 . C75 H752 . 109.2 no
C74 . C75 H753 . 109.7 no
H751 . C75 H753 . 109.1 no
H752 . C75 H753 . 109.1 no
C72 . C76 H761 . 109.5 no
C72 . C76 H763 . 109.9 no
H761 . C76 H763 . 109.4 no
C72 . C76 H762 . 110.0 no
H761 . C76 H762 . 108.8 no
H763 . C76 H762 . 109.2 no
C70 . C77 H773 . 110.1 no
C70 . C77 H772 . 109.7 no
H773 . C77 H772 . 109.4 no
C70 . C77 H771 . 109.4 no
H773 . C77 H771 . 109.4 no
H772 . C77 H771 . 108.9 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 . 2.028(9) yes
Ir1 C20 . 2.135(8) yes
Ir1 C27 . 2.029(8) yes
Ir1 C45 . 2.186(9) yes
Ir1 H11 . 1.422 no
C2 N3 . 1.378(10) yes
C2 N17 . 1.392(10) yes
N3 C4 . 1.438(10) yes
N3 C13 . 1.486(10) yes
C4 C5 . 1.407(11) yes
C4 C10 . 1.403(11) yes
C5 C6 . 1.501(10) yes
C5 C7 . 1.377(11) yes
C6 H62 . 0.959 no
C6 H63 . 0.957 no
C6 H61 . 0.959 no
C7 C8 . 1.395(12) yes
C7 H71 . 0.929 no
C8 C9 . 1.382(12) yes
C8 C12 . 1.505(12) yes
C9 C10 . 1.391(12) yes
C9 H91 . 0.932 no
C10 C11 . 1.513(12) yes
C11 H112 . 0.961 no
C11 H113 . 0.960 no
C11 H111 . 0.960 no
C12 H123 . 0.959 no
C12 H121 . 0.961 no
C12 H122 . 0.959 no
C13 C14 . 1.521(13) yes
C13 H132 . 0.968 no
C13 H131 . 0.973 no
C14 C15 . 1.512(13) yes
C14 H142 . 0.969 no
C14 H141 . 0.970 no
C15 C16 . 1.481(13) yes
C15 H151 . 0.972 no
C15 H152 . 0.973 no
C16 N17 . 1.514(12) yes
C16 H161 . 0.971 no
C16 H162 . 0.975 no
N17 C18 . 1.455(11) yes
C18 C19 . 1.427(12) yes
C18 C24 . 1.376(12) yes
C19 C20 . 1.457(12) yes
C19 C21 . 1.398(12) yes
C20 H201 . 0.968 no
C20 H202 . 0.968 no
C21 C22 . 1.368(13) yes
C21 H211 . 0.932 no
C22 C23 . 1.382(14) yes
C22 C26 . 1.524(13) yes
C23 C24 . 1.398(13) yes
C23 H231 . 0.932 no
C24 C25 . 1.511(13) yes
C25 H252 . 0.961 no
C25 H253 . 0.959 no
C25 H251 . 0.962 no
C26 H263 . 0.963 no
C26 H261 . 0.961 no
C26 H262 . 0.962 no
C27 N28 . 1.344(11) yes
C27 N42 . 1.372(10) yes
N28 C29 . 1.404(11) yes
N28 C38 . 1.491(10) yes
C29 C30 . 1.411(12) yes
C29 C35 . 1.417(12) yes
C30 C31 . 1.530(14) yes
C30 C32 . 1.380(13) yes
C31 H312 . 0.959 no
C31 H311 . 0.959 no
C31 H313 . 0.958 no
C32 C33 . 1.375(14) yes
C32 H321 . 0.929 no
C33 C34 . 1.398(13) yes
C33 C37 . 1.510(13) yes
C34 C35 . 1.374(11) yes
C34 H341 . 0.934 no
C35 C36 . 1.506(12) yes
C36 H362 . 0.963 no
C36 H361 . 0.959 no
C36 H363 . 0.960 no
C37 H372 . 0.959 no
C37 H371 . 0.960 no
C37 H373 . 0.960 no
C38 C39 . 1.514(12) yes
C38 H381 . 0.975 no
C38 H382 . 0.971 no
C39 C40 . 1.540(13) yes
C39 H391 . 0.974 no
C39 H392 . 0.973 no
C40 C41 . 1.505(12) yes
C40 H401 . 0.969 no
C40 H402 . 0.972 no
C41 N42 . 1.500(11) yes
C41 H411 . 0.968 no
C41 H412 . 0.969 no
N42 C43 . 1.452(11) yes
C43 C44 . 1.408(12) yes
C43 C49 . 1.396(12) yes
C44 C45 . 1.468(12) yes
C44 C46 . 1.391(12) yes
C45 H451 . 0.968 no
C45 H452 . 0.969 no
C46 C47 . 1.376(13) yes
C46 H461 . 0.931 no
C47 C48 . 1.399(14) yes
C47 C51 . 1.506(13) yes
C48 C49 . 1.403(13) yes
C48 H481 . 0.931 no
C49 C50 . 1.508(13) yes
C50 H502 . 0.958 no
C50 H501 . 0.958 no
C50 H503 . 0.959 no
C51 H512 . 0.960 no
C51 H511 . 0.960 no
C51 H513 . 0.962 no
Ir52 C62 6_655 2.155(9) yes
Ir52 C53 6_655 2.035(8) yes
Ir52 C53 . 2.035(8) yes
Ir52 C62 . 2.155(9) yes
Ir52 H521 . 1.488 no
C53 N54 . 1.361(11) yes
C53 N59 . 1.372(11) yes
N54 C55 . 1.483(10) yes
N54 C69 . 1.454(11) yes
C55 C56 . 1.518(13) yes
C55 H551 . 0.973 no
C55 H552 . 0.974 no
C56 C57 . 1.515(14) yes
C56 H562 . 0.969 no
C56 H561 . 0.967 no
C57 C58 . 1.513(13) yes
C57 H572 . 0.966 no
C57 H571 . 0.971 no
C58 N59 . 1.492(10) yes
C58 H582 . 0.972 no
C58 H581 . 0.976 no
N59 C60 . 1.434(11) yes
C60 C61 . 1.423(12) yes
C60 C66 . 1.393(13) yes
C61 C62 . 1.459(15) yes
C61 C63 . 1.423(15) yes
C62 H621 . 0.968 no
C62 H622 . 0.975 no
C63 C64 . 1.363(17) yes
C63 H631 . 0.935 no
C64 C65 . 1.374(16) yes
C64 C68 . 1.555(15) yes
C65 C66 . 1.398(14) yes
C65 H651 . 0.930 no
C66 C67 . 1.481(14) yes
C67 H671 . 0.959 no
C67 H672 . 0.963 no
C67 H673 . 0.964 no
C68 H681 . 0.960 no
C68 H682 . 0.960 no
C68 H683 . 0.960 no
C69 C70 . 1.395(12) yes
C69 C74 . 1.393(12) yes
C70 C71 . 1.400(13) yes
C70 C77 . 1.510(13) yes
C71 C72 . 1.393(13) yes
C71 H711 . 0.929 no
C72 C73 . 1.388(12) yes
C72 C76 . 1.512(12) yes
C73 C74 . 1.384(12) yes
C73 H731 . 0.931 no
C74 C75 . 1.495(12) yes
C75 H751 . 0.963 no
C75 H752 . 0.962 no
C75 H753 . 0.963 no
C76 H761 . 0.961 no
C76 H763 . 0.962 no
C76 H762 . 0.961 no
C77 H773 . 0.960 no
C77 H772 . 0.961 no
C77 H771 . 0.961 no
