#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/60/7106030.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_7106030
loop_
_publ_author_name
'Christina Y. Tang'
'Jan Lednik'
'Dragoslav Vidovic'
'Amber L. Thompson'
'Simon Aldridge'
_publ_section_title
;
 Responses to unsaturation in iridium mono(N-heterocyclic carbene)
 complexes: synthesis and oligomerization of [LIr(H)2Cl] and [LIr(H)2]+
;
_journal_name_full               Chem.Commun.
_journal_page_first              2523
_journal_paper_doi               10.1039/c0cc05431c
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C34 H46 Ir N2, C32 H12 B F24'
_chemical_formula_sum            'C66 H58 B F24 Ir N2'
_chemical_formula_weight         1538.18
_chemical_melting_point          ?
_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
_audit_creation_date             10-10-26
_audit_creation_method           CRYSTALS_ver_14.03
_cell_angle_alpha                113.8609(3)
_cell_angle_beta                 97.8293(3)
_cell_angle_gamma                92.5917(3)
_cell_formula_units_Z            2
_cell_length_a                   12.34120(10)
_cell_length_b                   16.52750(10)
_cell_length_c                   17.74680(10)
_cell_measurement_reflns_used    13496
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     3259.39(4)
_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    'USER DEFINED STRUCTURE SOLUTION'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_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  0.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            50614
_diffrn_reflns_theta_full        26.403
_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_min         5.124
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.159
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_refine_diff_density_max         2.94
_refine_diff_density_min         -1.48
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9602
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     990
_refine_ls_number_reflns         14813
_refine_ls_number_restraints     900
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.0238018
_refine_ls_shift/su_mean         0.0087214
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[σ²(F²) + ( 0.05P)² +11.09P]
,where P=(max(Fo²,0) + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0989
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.0988
_reflns_limit_h_max              15
_reflns_limit_h_min              -16
_reflns_limit_k_max              19
_reflns_limit_k_min              -21
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                13848
_reflns_number_total             14817
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.96
_oxford_diffrn_Wilson_scale      8.93
_oxford_refine_ls_r_factor_ref   0.0418
_oxford_refine_ls_scale          0.3365(2)
_oxford_reflns_number_all        14815
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 125ct10
_cod_data_source_file            C0CC05431C.TXT
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C66 H58 B1 F24 Ir1 N2'
_cod_database_code               7106030
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_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
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Ir1 Ir 0.003687(11) 0.450293(8) 0.125811(8) 0.0242 1.0000 Uani . . . . . . .
C2 C 0.0913(2) 0.5044(2) 0.24213(19) 0.0168 1.0000 Uani . . . . . . .
N3 N 0.1686(2) 0.57573(17) 0.27446(17) 0.0180 1.0000 Uani . . . . . . .
C4 C 0.2118(3) 0.5943(2) 0.3569(2) 0.0274 1.0000 Uani . . . . . . .
C5 C 0.1613(3) 0.5335(2) 0.3761(2) 0.0282 1.0000 Uani . . . . . . .
N6 N 0.0870(2) 0.47812(18) 0.30514(17) 0.0200 1.0000 Uani . . . . . . .
C7 C 0.0052(3) 0.4136(2) 0.3069(2) 0.0226 1.0000 Uani . . . . . . .
C8 C -0.0981(3) 0.4419(2) 0.3240(2) 0.0343 1.0000 Uani D . . . . . .
C9 C -0.1757(4) 0.3799(3) 0.3274(3) 0.0463 1.0000 Uani . . . . . . .
C10 C -0.1521(4) 0.2955(3) 0.3144(4) 0.0486 1.0000 Uani . . . . . . .
C11 C -0.0496(4) 0.2703(3) 0.2994(3) 0.0393 1.0000 Uani . . . . . . .
C12 C 0.0321(3) 0.3287(2) 0.2954(2) 0.0268 1.0000 Uani . . . . . . .
C13 C 0.1456(3) 0.2995(2) 0.2805(3) 0.0293 1.0000 Uani . . . . . . .
C14 C 0.1409(4) 0.2001(3) 0.2229(3) 0.0410 1.0000 Uani . . . . . . .
C15 C 0.2210(4) 0.3182(3) 0.3632(3) 0.0441 1.0000 Uani . . . . . . .
C19 C 0.1970(3) 0.6359(2) 0.2372(2) 0.0184 1.0000 Uani . . . . . . .
C20 C 0.1362(2) 0.7089(2) 0.25085(19) 0.0234 1.0000 Uani D . . . . . .
C21 C 0.1704(3) 0.7708(2) 0.2213(2) 0.0267 1.0000 Uani . . . . . . .
C22 C 0.2610(3) 0.7603(2) 0.1814(2) 0.0273 1.0000 Uani . . . . . . .
C23 C 0.3187(3) 0.6874(2) 0.1688(2) 0.0249 1.0000 Uani . . . . . . .
C24 C 0.2874(3) 0.6227(2) 0.1958(2) 0.0210 1.0000 Uani . . . . . . .
C25 C 0.3522(3) 0.5434(2) 0.1825(2) 0.0263 1.0000 Uani . . . . . . .
C26 C 0.3750(4) 0.4998(3) 0.0932(3) 0.0424 1.0000 Uani . . . . . . .
C27 C 0.4592(4) 0.5711(3) 0.2454(3) 0.0502 1.0000 Uani . . . . . . .
C31 C 0.0115(4) 0.3723(3) -0.0102(3) 0.0430 1.0000 Uani . . . . . . .
C32 C 0.0804(5) 0.3347(3) 0.0332(3) 0.0489 1.0000 Uani . . . . . . .
C33 C 0.0373(5) 0.3056(3) 0.0879(3) 0.0497 1.0000 Uani . . . . . . .
C34 C -0.0734(5) 0.3081(3) 0.0962(3) 0.0508 1.0000 Uani . . . . . . .
C35 C -0.1433(5) 0.3441(5) 0.0515(4) 0.0652 1.0000 Uani . . . . . . .
C36 C -0.0988(4) 0.3773(3) -0.0017(3) 0.0420 1.0000 Uani . . . . . . .
C37 C -0.2629(4) 0.3469(5) 0.0571(4) 0.0652 1.0000 Uani . . . . . . .
F38 F 0.4659(2) 1.29122(16) 0.94623(16) 0.0427 1.0000 Uani . . . . . . .
C39 C 0.3740(3) 1.2572(3) 0.8907(3) 0.0320 1.0000 Uani . . . . . . .
F40 F 0.3656(3) 1.30704(18) 0.8469(2) 0.0632 1.0000 Uani . . . . . . .
F41 F 0.2914(2) 1.2738(2) 0.9343(2) 0.0653 1.0000 Uani . . . . . . .
C42 C 0.3711(3) 1.1602(2) 0.8354(2) 0.0239 1.0000 Uani . . . . . . .
C43 C 0.4669(3) 1.1183(2) 0.8303(2) 0.0220 1.0000 Uani . . . . . . .
C44 C 0.4676(3) 1.0286(2) 0.7763(2) 0.0188 1.0000 Uani . . . . . . .
C45 C 0.3664(3) 0.9841(2) 0.7280(2) 0.0222 1.0000 Uani . . . . . . .
C46 C 0.2704(3) 1.0261(2) 0.7329(2) 0.0239 1.0000 Uani . . . . . . .
C47 C 0.2716(3) 1.1139(3) 0.7866(2) 0.0269 1.0000 Uani . . . . . . .
C48 C 0.16508(18) 0.97564(19) 0.67835(17) 0.0347 1.0000 Uani D . . . . . .
B52 B 0.5820(3) 0.9809(2) 0.7621(2) 0.0174 1.0000 Uani . . . . . . .
C53 C 0.6772(3) 1.0251(2) 0.8463(2) 0.0184 1.0000 Uani . . . . . . .
C54 C 0.6502(3) 1.0472(2) 0.9262(2) 0.0217 1.0000 Uani . . . . . . .
C55 C 0.7293(3) 1.0742(2) 0.9979(2) 0.0258 1.0000 Uani . . . . . . .
C56 C 0.8411(3) 1.0824(2) 0.9933(2) 0.0247 1.0000 Uani . . . . . . .
C57 C 0.8699(3) 1.0635(2) 0.9157(2) 0.0222 1.0000 Uani . . . . . . .
C58 C 0.7896(3) 1.0354(2) 0.8439(2) 0.0201 1.0000 Uani . . . . . . .
C59 C 0.9888(3) 1.0717(2) 0.9074(2) 0.0277 1.0000 Uani . . . . . . .
F60 F 1.05683(19) 1.0991(2) 0.98090(16) 0.0447 1.0000 Uani . . . . . . .
F61 F 1.0114(2) 1.1307(2) 0.8764(2) 0.0509 1.0000 Uani . . . . . . .
F62 F 1.0198(2) 0.99481(18) 0.85818(19) 0.0521 1.0000 Uani . . . . . . .
C63 C 0.6948(2) 1.0979(2) 1.08110(14) 0.0476 1.0000 Uani D . . . . . .
C67 C 0.6248(3) 0.9917(2) 0.68248(19) 0.0186 1.0000 Uani . . . . . . .
C68 C 0.5918(3) 1.0567(2) 0.6551(2) 0.0196 1.0000 Uani . . . . . . .
C69 C 0.6305(3) 1.0663(2) 0.5887(2) 0.0236 1.0000 Uani . . . . . . .
C70 C 0.7046(3) 1.0122(2) 0.5472(2) 0.0292 1.0000 Uani . . . . . . .
C71 C 0.7389(3) 0.9476(3) 0.5732(2) 0.0301 1.0000 Uani . . . . . . .
C72 C 0.6998(3) 0.9374(2) 0.6389(2) 0.0237 1.0000 Uani . . . . . . .
C73 C 0.8200(2) 0.8869(2) 0.52994(19) 0.0496 1.0000 Uani D . . . . . .
C77 C 0.5925(2) 1.13754(15) 0.56344(17) 0.0333 1.0000 Uani D . . . . . .
C81 C 0.5553(3) 0.8744(2) 0.7413(2) 0.0190 1.0000 Uani . . . . . . .
C82 C 0.5709(3) 0.8418(2) 0.8031(2) 0.0221 1.0000 Uani . . . . . . .
C83 C 0.5434(3) 0.7530(2) 0.7863(2) 0.0257 1.0000 Uani . . . . . . .
C84 C 0.4983(3) 0.6918(2) 0.7063(3) 0.0291 1.0000 Uani . . . . . . .
C85 C 0.4819(3) 0.7224(2) 0.6441(2) 0.0277 1.0000 Uani . . . . . . .
C86 C 0.5107(3) 0.8109(2) 0.6606(2) 0.0232 1.0000 Uani . . . . . . .
C87 C 0.4279(3) 0.65994(19) 0.55760(14) 0.0496 1.0000 Uani D . . . . . .
C91 C 0.5667(4) 0.7219(3) 0.8547(3) 0.0369 1.0000 Uani . . . . . . .
F92 F 0.5799(4) 0.7873(2) 0.93082(18) 0.0717 1.0000 Uani . . . . . . .
F93 F 0.4869(3) 0.6630(2) 0.8518(2) 0.0544 1.0000 Uani . . . . . . .
F94 F 0.6581(3) 0.6804(2) 0.8501(2) 0.0654 1.0000 Uani . . . . . . .
C100 C -0.1135(11) 0.5403(5) 0.3520(7) 0.0484 0.44(4) Uani D . P 1 1 . .
C101 C -0.2314(15) 0.5529(12) 0.3201(17) 0.0617 0.44(4) Uani D . P 1 1 . .
C102 C -0.085(2) 0.5907(8) 0.4475(8) 0.0600 0.44(4) Uani D . P 1 1 . .
C105 C -0.1267(8) 0.5354(4) 0.3435(5) 0.0404 0.56(4) Uani D . P 1 2 . .
C106 C -0.2373(11) 0.5351(10) 0.2906(12) 0.0576 0.56(4) Uani D . P 1 2 . .
C107 C -0.1295(18) 0.5868(7) 0.4366(7) 0.0570 0.56(4) Uani D . P 1 2 . .
C110 C 0.0412(5) 0.7227(4) 0.2998(5) 0.0318 0.58(5) Uani D . P 1 3 . .
C111 C -0.0578(8) 0.7514(14) 0.2576(11) 0.0418 0.58(5) Uani D . P 1 3 . .
C112 C 0.0774(10) 0.7904(13) 0.3908(6) 0.0415 0.58(5) Uani D . P 1 3 . .
C115 C 0.0390(7) 0.7250(5) 0.2970(6) 0.0286 0.42(5) Uani D . P 1 4 . .
C116 C -0.0662(8) 0.7289(16) 0.2414(13) 0.0341 0.42(5) Uani D . P 1 4 . .
C117 C 0.0636(14) 0.8103(13) 0.3787(11) 0.0389 0.42(5) Uani D . P 1 4 . .
F120 F 0.1703(8) 0.8879(4) 0.6432(7) 0.0683 0.240(5) Uani D . P 2 1 . .
F121 F 0.0793(6) 0.9864(8) 0.7162(6) 0.0615 0.240(5) Uani D . P 2 1 . .
F122 F 0.1387(9) 0.9986(8) 0.6157(6) 0.0500 0.240(5) Uani D . P 2 1 . .
F125 F 0.1310(3) 0.9107(3) 0.6967(3) 0.0597 0.760(5) Uani D . P 2 2 . .
F126 F 0.0823(3) 1.0250(2) 0.6835(3) 0.0683 0.760(5) Uani D . P 2 2 . .
F127 F 0.1729(3) 0.9384(3) 0.5987(2) 0.0690 0.760(5) Uani D . P 2 2 . .
F130 F 0.8717(4) 0.8461(4) 0.5713(3) 0.0616(7) 0.528(5) Uiso D . P 2 3 . .
F131 F 0.9010(5) 0.9369(4) 0.5161(4) 0.0616(7) 0.528(5) Uiso D . P 2 3 . .
F132 F 0.7785(4) 0.8249(4) 0.4569(3) 0.0616(7) 0.528(5) Uiso D . P 2 3 . .
F135 F 0.9023(5) 0.8770(4) 0.5804(3) 0.0616(7) 0.472(5) Uiso D . P 2 4 . .
F136 F 0.8653(5) 0.9052(4) 0.4750(4) 0.0616(7) 0.472(5) Uiso D . P 2 4 . .
F137 F 0.7628(5) 0.8032(4) 0.4859(4) 0.0616(7) 0.472(5) Uiso D . P 2 4 . .
F140 F 0.7703(3) 1.0873(3) 1.1364(2) 0.0625 0.791(6) Uani D . P 3 1 . .
F141 F 0.6744(4) 1.1830(3) 1.1169(2) 0.0682 0.791(6) Uani D . P 3 1 . .
F142 F 0.6040(3) 1.0499(3) 1.0774(2) 0.0691 0.791(6) Uani D . P 3 1 . .
F145 F 0.7697(8) 1.1423(8) 1.1476(5) 0.0585 0.209(6) Uani D . P 3 2 . .
F146 F 0.6058(8) 1.1372(9) 1.0958(7) 0.0624 0.209(6) Uani D . P 3 2 . .
F147 F 0.6731(12) 1.0178(5) 1.0814(7) 0.0612 0.209(6) Uani D . P 3 2 . .
F150 F 0.6272(7) 1.2190(3) 0.6225(4) 0.0395 0.573(17) Uani D . P 3 3 . .
F151 F 0.4845(3) 1.1351(4) 0.5457(6) 0.0451 0.573(17) Uani D . P 3 3 . .
F152 F 0.6311(8) 1.1341(5) 0.4951(4) 0.0529 0.573(17) Uani D . P 3 3 . .
F155 F 0.6568(7) 1.2137(4) 0.6004(6) 0.0406 0.427(17) Uani D . P 3 4 . .
F156 F 0.4925(6) 1.1570(7) 0.5823(8) 0.0456 0.427(17) Uani D . P 3 4 . .
F157 F 0.5833(10) 1.1157(5) 0.4818(3) 0.0489 0.427(17) Uani D . P 3 4 . .
F160 F 0.4671(7) 0.6819(6) 0.5007(4) 0.0581 0.442(12) Uani D . P 4 1 . .
F161 F 0.3208(4) 0.6567(7) 0.5407(5) 0.0637 0.442(12) Uani D . P 4 1 . .
F162 F 0.4486(10) 0.5763(4) 0.5392(5) 0.0819 0.442(12) Uani D . P 4 1 . .
F165 F 0.4856(6) 0.6517(5) 0.4991(3) 0.0772 0.558(12) Uani D . P 4 2 . .
F166 F 0.3348(5) 0.6889(4) 0.5368(5) 0.0617 0.558(12) Uani D . P 4 2 . .
F167 F 0.3999(7) 0.5775(3) 0.5487(3) 0.0581 0.558(12) Uani D . P 4 2 . .
H41 H 0.2656 0.6409 0.3920 0.0334 1.0000 Uiso R . . . . . .
H51 H 0.1737 0.5286 0.4268 0.0334 1.0000 Uiso R . . . . . .
H91 H -0.2453 0.3961 0.3387 0.0551 1.0000 Uiso R . . . . . .
H101 H -0.2075 0.2547 0.3159 0.0580 1.0000 Uiso R . . . . . .
H111 H -0.0343 0.2127 0.2918 0.0471 1.0000 Uiso R . . . . . .
H131 H 0.1765 0.3347 0.2544 0.0346 1.0000 Uiso R . . . . . .
H142 H 0.2105 0.1863 0.2061 0.0634 1.0000 Uiso R . . . . . .
H143 H 0.1217 0.1662 0.2521 0.0623 1.0000 Uiso R . . . . . .
H141 H 0.0877 0.1863 0.1741 0.0627 1.0000 Uiso R . . . . . .
H153 H 0.2908 0.2967 0.3527 0.0670 1.0000 Uiso R . . . . . .
H151 H 0.2319 0.3813 0.3979 0.0665 1.0000 Uiso R . . . . . .
H152 H 0.1866 0.2883 0.3916 0.0671 1.0000 Uiso R . . . . . .
H211 H 0.1310 0.8200 0.2281 0.0315 1.0000 Uiso R . . . . . .
H221 H 0.2830 0.8029 0.1631 0.0326 1.0000 Uiso R . . . . . .
H231 H 0.3801 0.6821 0.1418 0.0300 1.0000 Uiso R . . . . . .
H251 H 0.3084 0.5011 0.1939 0.0312 1.0000 Uiso R . . . . . .
H261 H 0.4095 0.4464 0.0846 0.0628 1.0000 Uiso R . . . . . .
H262 H 0.4238 0.5396 0.0831 0.0633 1.0000 Uiso R . . . . . .
H263 H 0.3062 0.4852 0.0544 0.0631 1.0000 Uiso R . . . . . .
H272 H 0.5018 0.5214 0.2376 0.0763 1.0000 Uiso R . . . . . .
H273 H 0.5040 0.6149 0.2372 0.0761 1.0000 Uiso R . . . . . .
H271 H 0.4437 0.5966 0.3017 0.0760 1.0000 Uiso R . . . . . .
H311 H 0.0406 0.3985 -0.0441 0.0511 1.0000 Uiso R . . . . . .
H321 H 0.1615 0.3385 0.0341 0.0604 1.0000 Uiso R . . . . . .
H331 H 0.0870 0.2870 0.1248 0.0591 1.0000 Uiso R . . . . . .
H341 H -0.1005 0.2914 0.1372 0.0591 1.0000 Uiso R . . . . . .
H361 H -0.1455 0.4070 -0.0296 0.0509 1.0000 Uiso R . . . . . .
H372 H -0.2861 0.4011 0.0542 0.0966 1.0000 Uiso R . . . . . .
H373 H -0.2709 0.3468 0.1107 0.0967 1.0000 Uiso R . . . . . .
H371 H -0.3030 0.2944 0.0118 0.0969 1.0000 Uiso R . . . . . .
H431 H 0.5315 1.1515 0.8635 0.0262 1.0000 Uiso R . . . . . .
H451 H 0.3624 0.9240 0.6907 0.0266 1.0000 Uiso R . . . . . .
H471 H 0.2074 1.1421 0.7908 0.0324 1.0000 Uiso R . . . . . .
H541 H 0.5759 1.0435 0.9314 0.0261 1.0000 Uiso R . . . . . .
H561 H 0.8949 1.1003 1.0409 0.0302 1.0000 Uiso R . . . . . .
H581 H 0.8121 1.0220 0.7924 0.0239 1.0000 Uiso R . . . . . .
H681 H 0.5425 1.0941 0.6822 0.0241 1.0000 Uiso R . . . . . .
H701 H 0.7312 1.0181 0.5026 0.0352 1.0000 Uiso R . . . . . .
H721 H 0.7237 0.8932 0.6551 0.0288 1.0000 Uiso R . . . . . .
H821 H 0.6013 0.8806 0.8569 0.0270 1.0000 Uiso R . . . . . .
H841 H 0.4810 0.6321 0.6942 0.0351 1.0000 Uiso R . . . . . .
H861 H 0.4997 0.8284 0.6161 0.0282 1.0000 Uiso R . . . . . .
H1001 H -0.0623 0.5666 0.3285 0.0581 0.44(4) Uiso R . P 1 1 . .
H1011 H -0.2334 0.6140 0.3293 0.0919 0.44(4) Uiso R . P 1 1 . .
H1013 H -0.2822 0.5382 0.3505 0.0918 0.44(4) Uiso R . P 1 1 . .
H1012 H -0.2526 0.5159 0.2614 0.0921 0.44(4) Uiso R . P 1 1 . .
H1022 H -0.0983 0.6522 0.4644 0.0821 0.44(4) Uiso R . P 1 1 . .
H1021 H -0.1309 0.5627 0.4721 0.0821 0.44(4) Uiso R . P 1 1 . .
H1023 H -0.0090 0.5879 0.4656 0.0819 0.44(4) Uiso R . P 1 1 . .
H1051 H -0.0704 0.5671 0.3285 0.0470 0.56(4) Uiso R . P 1 2 . .
H1062 H -0.2496 0.5957 0.3012 0.0849 0.56(4) Uiso R . P 1 2 . .
H1061 H -0.2953 0.5090 0.3077 0.0849 0.56(4) Uiso R . P 1 2 . .
H1063 H -0.2373 0.5020 0.2318 0.0851 0.56(4) Uiso R . P 1 2 . .
H1073 H -0.1402 0.6477 0.4476 0.0860 0.56(4) Uiso R . P 1 2 . .
H1071 H -0.0600 0.5844 0.4682 0.0863 0.56(4) Uiso R . P 1 2 . .
H1072 H -0.1894 0.5598 0.4509 0.0860 0.56(4) Uiso R . P 1 2 . .
H1101 H 0.0182 0.6660 0.3015 0.0398 0.58(5) Uiso R . P 1 3 . .
H1113 H -0.1189 0.7514 0.2859 0.0668 0.58(5) Uiso R . P 1 3 . .
H1111 H -0.0394 0.8104 0.2616 0.0669 0.58(5) Uiso R . P 1 3 . .
H1112 H -0.0778 0.7105 0.2003 0.0668 0.58(5) Uiso R . P 1 3 . .
H1121 H 0.0176 0.7950 0.4204 0.0641 0.58(5) Uiso R . P 1 3 . .
H1123 H 0.0997 0.8474 0.3914 0.0640 0.58(5) Uiso R . P 1 3 . .
H1122 H 0.1378 0.7710 0.4167 0.0640 0.58(5) Uiso R . P 1 3 . .
H1151 H 0.0254 0.6750 0.3124 0.0309 0.42(5) Uiso R . P 1 4 . .
H1161 H -0.1251 0.7413 0.2731 0.0448 0.42(5) Uiso R . P 1 4 . .
H1163 H -0.0541 0.7752 0.2228 0.0451 0.42(5) Uiso R . P 1 4 . .
H1162 H -0.0861 0.6735 0.1940 0.0450 0.42(5) Uiso R . P 1 4 . .
H1172 H 0.0057 0.8146 0.4103 0.0592 0.42(5) Uiso R . P 1 4 . .
H1171 H 0.0696 0.8614 0.3660 0.0589 0.42(5) Uiso R . P 1 4 . .
H1173 H 0.1320 0.8088 0.4112 0.0590 0.42(5) Uiso R . P 1 4 . .
H11 H 0.0550 0.5283 0.1218 0.0500 1.0000 Uiso R . . . . . .
H12 H -0.0455 0.5175 0.1639 0.0500 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'
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'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 '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_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . Ir1 . C31 . 144.82(16) yes
C2 . Ir1 . C32 . 113.66(16) yes
C31 . Ir1 . C32 . 35.83(18) yes
C2 . Ir1 . C33 . 99.47(15) yes
C31 . Ir1 . C33 . 64.14(17) yes
C32 . Ir1 . C33 . 35.51(19) yes
C2 . Ir1 . C34 . 109.63(14) yes
C31 . Ir1 . C34 . 75.71(17) yes
C32 . Ir1 . C34 . 63.7(2) yes
C33 . Ir1 . C34 . 35.3(2) yes
C2 . Ir1 . C35 . 138.14(17) yes
C31 . Ir1 . C35 . 65.0(2) yes
C32 . Ir1 . C35 . 75.8(2) yes
C33 . Ir1 . C35 . 63.7(2) yes
C34 . Ir1 . C35 . 35.3(2) yes
C2 . Ir1 . C36 . 174.01(14) yes
C31 . Ir1 . C36 . 36.07(18) yes
C32 . Ir1 . C36 . 64.48(19) yes
C33 . Ir1 . C36 . 75.73(18) yes
C34 . Ir1 . C36 . 64.38(16) yes
C2 . Ir1 . H11 . 82.4 no
C31 . Ir1 . H11 . 89.4 no
C32 . Ir1 . H11 . 103.8 no
C33 . Ir1 . H11 . 136.4 no
C34 . Ir1 . H11 . 165.1 no
C2 . Ir1 . H12 . 76.4 no
C31 . Ir1 . H12 . 132.4 no
C32 . Ir1 . H12 . 168.1 no
C33 . Ir1 . H12 . 152.8 no
C34 . Ir1 . H12 . 120.1 no
C35 . Ir1 . C36 . 36.48(18) yes
C35 . Ir1 . H11 . 137.0 no
C36 . Ir1 . H11 . 103.5 no
C35 . Ir1 . H12 . 101.2 no
C36 . Ir1 . H12 . 106.1 no
H11 . Ir1 . H12 . 70.4 no
Ir1 . C2 . N3 . 126.8(2) yes
Ir1 . C2 . N6 . 128.3(2) yes
N3 . C2 . N6 . 104.9(3) yes
C2 . N3 . C4 . 110.8(3) yes
C2 . N3 . C19 . 127.9(3) yes
C4 . N3 . C19 . 120.8(3) yes
N3 . C4 . C5 . 107.0(3) yes
N3 . C4 . H41 . 125.9 no
C5 . C4 . H41 . 127.1 no
C4 . C5 . N6 . 106.9(3) yes
C4 . C5 . H51 . 126.8 no
N6 . C5 . H51 . 126.3 no
C5 . N6 . C2 . 110.4(3) yes
C5 . N6 . C7 . 122.2(3) yes
C2 . N6 . C7 . 126.5(3) yes
N6 . C7 . C8 . 117.2(3) yes
N6 . C7 . C12 . 119.9(3) yes
C8 . C7 . C12 . 122.8(3) yes
C7 . C8 . C9 . 116.8(3) yes
C7 . C8 . C100 . 119.3(5) yes
C9 . C8 . C100 . 123.0(5) yes
C7 . C8 . C9 . 116.8(3) yes
C7 . C8 . C105 . 124.1(4) yes
C9 . C8 . C105 . 119.0(4) yes
C8 . C9 . C10 . 121.3(4) yes
C8 . C9 . H91 . 119.4 no
C10 . C9 . H91 . 119.2 no
C9 . C10 . C11 . 120.5(4) yes
C9 . C10 . H101 . 118.9 no
C11 . C10 . H101 . 120.5 no
C10 . C11 . C12 . 121.3(4) yes
C10 . C11 . H111 . 119.5 no
C12 . C11 . H111 . 119.2 no
C7 . C12 . C11 . 117.1(3) yes
C7 . C12 . C13 . 122.8(3) yes
C11 . C12 . C13 . 120.1(3) yes
C12 . C13 . C14 . 112.7(3) yes
C12 . C13 . C15 . 111.0(3) yes
C14 . C13 . C15 . 108.5(3) yes
C12 . C13 . H131 . 106.5 no
C14 . C13 . H131 . 109.2 no
C15 . C13 . H131 . 108.8 no
C13 . C14 . H142 . 110.7 no
C13 . C14 . H143 . 108.8 no
H142 . C14 . H143 . 109.4 no
C13 . C14 . H141 . 109.2 no
H142 . C14 . H141 . 108.3 no
H143 . C14 . H141 . 110.4 no
C13 . C15 . H153 . 110.1 no
C13 . C15 . H151 . 109.9 no
H153 . C15 . H151 . 109.6 no
C13 . C15 . H152 . 108.7 no
H153 . C15 . H152 . 109.5 no
H151 . C15 . H152 . 109.1 no
N3 . C19 . C20 . 117.4(3) yes
N3 . C19 . C24 . 119.1(3) yes
C20 . C19 . C24 . 123.4(3) yes
C19 . C20 . C21 . 117.0(3) yes
C19 . C20 . C110 . 121.5(3) yes
C21 . C20 . C110 . 121.5(3) yes
C19 . C20 . C21 . 117.0(3) yes
C19 . C20 . C115 . 124.0(4) yes
C21 . C20 . C115 . 119.1(4) yes
C20 . C21 . C22 . 120.9(3) yes
C20 . C21 . H211 . 119.6 no
C22 . C21 . H211 . 119.5 no
C21 . C22 . C23 . 120.6(3) yes
C21 . C22 . H221 . 119.4 no
C23 . C22 . H221 . 120.0 no
C22 . C23 . C24 . 121.1(3) yes
C22 . C23 . H231 . 118.7 no
C24 . C23 . H231 . 120.1 no
C23 . C24 . C19 . 117.1(3) yes
C23 . C24 . C25 . 120.7(3) yes
C19 . C24 . C25 . 122.2(3) yes
C24 . C25 . C26 . 111.8(3) yes
C24 . C25 . C27 . 110.5(3) yes
C26 . C25 . C27 . 110.9(4) yes
C24 . C25 . H251 . 107.1 no
C26 . C25 . H251 . 109.5 no
C27 . C25 . H251 . 107.0 no
C25 . C26 . H261 . 110.4 no
C25 . C26 . H262 . 109.9 no
H261 . C26 . H262 . 108.1 no
C25 . C26 . H263 . 109.3 no
H261 . C26 . H263 . 109.4 no
H262 . C26 . H263 . 109.7 no
C25 . C27 . H272 . 111.5 no
C25 . C27 . H273 . 109.4 no
H272 . C27 . H273 . 106.6 no
C25 . C27 . H271 . 110.2 no
H272 . C27 . H271 . 110.3 no
H273 . C27 . H271 . 108.8 no
Ir1 . C31 . C32 . 74.1(2) yes
Ir1 . C31 . C36 . 71.9(2) yes
C32 . C31 . C36 . 120.7(4) yes
Ir1 . C31 . H311 . 123.0 no
C32 . C31 . H311 . 120.5 no
C36 . C31 . H311 . 118.7 no
Ir1 . C32 . C31 . 70.0(3) yes
Ir1 . C32 . C33 . 71.5(3) yes
C31 . C32 . C33 . 118.6(5) yes
Ir1 . C32 . H321 . 120.4 no
C31 . C32 . H321 . 121.5 no
C33 . C32 . H321 . 119.0 no
Ir1 . C33 . C32 . 73.0(3) yes
Ir1 . C33 . C34 . 73.7(3) yes
C32 . C33 . C34 . 121.7(5) yes
Ir1 . C33 . H331 . 122.0 no
C32 . C33 . H331 . 119.5 no
C34 . C33 . H331 . 118.6 no
Ir1 . C34 . C33 . 71.0(2) yes
Ir1 . C34 . C35 . 71.8(3) yes
C33 . C34 . C35 . 119.8(4) yes
Ir1 . C34 . H341 . 123.5 no
C33 . C34 . H341 . 120.3 no
C35 . C34 . H341 . 119.4 no
Ir1 . C35 . C34 . 72.9(3) yes
Ir1 . C35 . C36 . 69.6(3) yes
C34 . C35 . C36 . 118.7(5) yes
Ir1 . C35 . C37 . 129.9(5) yes
C34 . C35 . C37 . 121.9(5) yes
C36 . C35 . C37 . 119.4(6) yes
Ir1 . C36 . C35 . 73.9(3) yes
Ir1 . C36 . C31 . 72.1(2) yes
C35 . C36 . C31 . 120.4(5) yes
Ir1 . C36 . H361 . 122.9 no
C35 . C36 . H361 . 119.3 no
C31 . C36 . H361 . 120.2 no
C35 . C37 . H372 . 109.2 no
C35 . C37 . H373 . 106.7 no
H372 . C37 . H373 . 110.3 no
C35 . C37 . H371 . 108.1 no
H372 . C37 . H371 . 111.6 no
H373 . C37 . H371 . 110.8 no
F38 . C39 . F40 . 105.6(3) yes
F38 . C39 . F41 . 106.2(3) yes
F40 . C39 . F41 . 106.2(3) yes
F38 . C39 . C42 . 114.0(3) yes
F40 . C39 . C42 . 112.0(3) yes
F41 . C39 . C42 . 112.3(3) yes
C39 . C42 . C43 . 120.7(3) yes
C39 . C42 . C47 . 118.6(3) yes
C43 . C42 . C47 . 120.7(3) yes
C42 . C43 . C44 . 122.0(3) yes
C42 . C43 . H431 . 118.1 no
C44 . C43 . H431 . 119.9 no
C43 . C44 . C45 . 115.9(3) yes
C43 . C44 . B52 . 122.6(3) yes
C45 . C44 . B52 . 121.2(3) yes
C44 . C45 . C46 . 122.2(3) yes
C44 . C45 . H451 . 119.3 no
C46 . C45 . H451 . 118.5 no
C45 . C46 . C47 . 120.9(3) yes
C45 . C46 . C48 . 119.8(3) yes
C47 . C46 . C48 . 119.3(3) yes
C42 . C47 . C46 . 118.4(3) yes
C42 . C47 . H471 . 120.4 no
C46 . C47 . H471 . 121.3 no
C46 . C48 . F120 . 112.6(4) yes
C46 . C48 . F121 . 114.9(5) yes
F120 . C48 . F121 . 105.65(6) yes
C46 . C48 . F122 . 111.6(4) yes
F120 . C48 . F122 . 105.63(6) yes
F121 . C48 . F122 . 105.65(6) yes
C46 . C48 . F125 . 112.2(2) yes
C46 . C48 . F126 . 113.8(3) yes
F125 . C48 . F126 . 105.65(6) yes
C46 . C48 . F127 . 113.0(3) yes
F125 . C48 . F127 . 105.73(6) yes
F126 . C48 . F127 . 105.69(6) yes
C44 . B52 . C53 . 111.7(3) yes
C44 . B52 . C67 . 107.8(2) yes
C53 . B52 . C67 . 110.8(3) yes
C44 . B52 . C81 . 108.8(2) yes
C53 . B52 . C81 . 107.6(2) yes
C67 . B52 . C81 . 110.2(3) yes
B52 . C53 . C54 . 120.9(3) yes
B52 . C53 . C58 . 123.4(3) yes
C54 . C53 . C58 . 115.4(3) yes
C53 . C54 . C55 . 122.8(3) yes
C53 . C54 . H541 . 118.7 no
C55 . C54 . H541 . 118.6 no
C54 . C55 . C56 . 120.5(3) yes
C54 . C55 . C63 . 120.0(3) yes
C56 . C55 . C63 . 119.5(3) yes
C55 . C56 . C57 . 118.0(3) yes
C55 . C56 . H561 . 121.3 no
C57 . C56 . H561 . 120.7 no
C56 . C57 . C58 . 121.0(3) yes
C56 . C57 . C59 . 120.1(3) yes
C58 . C57 . C59 . 118.9(3) yes
C57 . C58 . C53 . 122.3(3) yes
C57 . C58 . H581 . 118.6 no
C53 . C58 . H581 . 119.0 no
C57 . C59 . F60 . 112.8(3) yes
C57 . C59 . F61 . 112.3(3) yes
F60 . C59 . F61 . 105.7(3) yes
C57 . C59 . F62 . 112.3(3) yes
F60 . C59 . F62 . 106.0(3) yes
F61 . C59 . F62 . 107.3(3) yes
C55 . C63 . F140 . 113.2(3) yes
C55 . C63 . F141 . 112.8(3) yes
F140 . C63 . F141 . 105.61(6) yes
C55 . C63 . F142 . 113.3(3) yes
F140 . C63 . F142 . 105.75(6) yes
F141 . C63 . F142 . 105.58(6) yes
C55 . C63 . F145 . 117.0(6) yes
C55 . C63 . F146 . 119.1(5) yes
F145 . C63 . F146 . 105.70(6) yes
C55 . C63 . F147 . 102.3(5) yes
F145 . C63 . F147 . 105.67(6) yes
F146 . C63 . F147 . 105.68(6) yes
B52 . C67 . C68 . 122.8(3) yes
B52 . C67 . C72 . 121.7(3) yes
C68 . C67 . C72 . 115.6(3) yes
C67 . C68 . C69 . 122.2(3) yes
C67 . C68 . H681 . 118.4 no
C69 . C68 . H681 . 119.5 no
C68 . C69 . C70 . 121.0(3) yes
C68 . C69 . C77 . 119.2(3) yes
C70 . C69 . C77 . 119.8(3) yes
C69 . C70 . C71 . 118.0(3) yes
C69 . C70 . H701 . 121.8 no
C71 . C70 . H701 . 120.3 no
C70 . C71 . C72 . 121.1(3) yes
C70 . C71 . C73 . 120.0(3) yes
C72 . C71 . C73 . 118.9(3) yes
C67 . C72 . C71 . 122.2(3) yes
C67 . C72 . H721 . 118.3 no
C71 . C72 . H721 . 119.5 no
C71 . C73 . F130 . 116.0(3) yes
C71 . C73 . F131 . 108.6(3) yes
F130 . C73 . F131 . 105.56(6) yes
C71 . C73 . F132 . 114.5(3) yes
F130 . C73 . F132 . 105.72(6) yes
F131 . C73 . F132 . 105.66(6) yes
C71 . C73 . F135 . 115.0(4) yes
C71 . C73 . F136 . 117.2(3) yes
F135 . C73 . F136 . 105.77(6) yes
C71 . C73 . F137 . 106.6(3) yes
F135 . C73 . F137 . 105.59(6) yes
F136 . C73 . F137 . 105.67(6) yes
C69 . C77 . F150 . 112.4(3) yes
C69 . C77 . F151 . 114.9(3) yes
F150 . C77 . F151 . 105.71(6) yes
C69 . C77 . F152 . 111.8(3) yes
F150 . C77 . F152 . 105.65(6) yes
F151 . C77 . F152 . 105.69(6) yes
C69 . C77 . F155 . 114.1(4) yes
C69 . C77 . F156 . 111.2(4) yes
F155 . C77 . F156 . 105.66(6) yes
C69 . C77 . F157 . 113.8(3) yes
F155 . C77 . F157 . 105.71(6) yes
F156 . C77 . F157 . 105.65(6) yes
B52 . C81 . C82 . 122.6(3) yes
B52 . C81 . C86 . 122.0(3) yes
C82 . C81 . C86 . 115.4(3) yes
C81 . C82 . C83 . 122.6(3) yes
C81 . C82 . H821 . 118.8 no
C83 . C82 . H821 . 118.7 no
C82 . C83 . C84 . 121.0(3) yes
C82 . C83 . C91 . 119.8(3) yes
C84 . C83 . C91 . 119.2(3) yes
C83 . C84 . C85 . 117.6(3) yes
C83 . C84 . H841 . 121.7 no
C85 . C84 . H841 . 120.7 no
C84 . C85 . C86 . 121.5(3) yes
C84 . C85 . C87 . 119.6(3) yes
C86 . C85 . C87 . 118.8(3) yes
C81 . C86 . C85 . 122.0(3) yes
C81 . C86 . H861 . 119.5 no
C85 . C86 . H861 . 118.5 no
C85 . C87 . F160 . 110.4(4) yes
C85 . C87 . F161 . 116.4(5) yes
F160 . C87 . F161 . 105.63(6) yes
C85 . C87 . F162 . 112.3(4) yes
F160 . C87 . F162 . 105.65(6) yes
F161 . C87 . F162 . 105.67(6) yes
C85 . C87 . F165 . 115.0(4) yes
C85 . C87 . F166 . 109.6(4) yes
F165 . C87 . F166 . 105.69(6) yes
C85 . C87 . F167 . 114.4(3) yes
F165 . C87 . F167 . 105.73(6) yes
F166 . C87 . F167 . 105.60(6) yes
C83 . C91 . F92 . 113.4(3) yes
C83 . C91 . F93 . 112.9(4) yes
F92 . C91 . F93 . 106.1(4) yes
C83 . C91 . F94 . 111.9(3) yes
F92 . C91 . F94 . 106.7(4) yes
F93 . C91 . F94 . 105.2(3) yes
C8 . C100 . C101 . 111.37(7) yes
C8 . C100 . C102 . 111.34(7) yes
C101 . C100 . C102 . 110.49(7) yes
C8 . C100 . H1001 . 108.4 no
C101 . C100 . H1001 . 108.0 no
C102 . C100 . H1001 . 107.0 no
C100 . C101 . H1011 . 108.5 no
C100 . C101 . H1013 . 109.8 no
H1011 . C101 . H1013 . 109.1 no
C100 . C101 . H1012 . 110.9 no
H1011 . C101 . H1012 . 109.1 no
H1013 . C101 . H1012 . 109.5 no
C100 . C102 . H1022 . 110.4 no
C100 . C102 . H1021 . 108.3 no
H1022 . C102 . H1021 . 110.0 no
C100 . C102 . H1023 . 109.3 no
H1022 . C102 . H1023 . 109.1 no
H1021 . C102 . H1023 . 109.6 no
C8 . C105 . C106 . 111.38(7) yes
C8 . C105 . C107 . 111.32(7) yes
C106 . C105 . C107 . 110.51(7) yes
C8 . C105 . H1051 . 108.9 no
C106 . C105 . H1051 . 106.5 no
C107 . C105 . H1051 . 108.0 no
C105 . C106 . H1062 . 108.9 no
C105 . C106 . H1061 . 108.3 no
H1062 . C106 . H1061 . 109.0 no
C105 . C106 . H1063 . 111.4 no
H1062 . C106 . H1063 . 109.2 no
H1061 . C106 . H1063 . 109.9 no
C105 . C107 . H1073 . 108.9 no
C105 . C107 . H1071 . 108.6 no
H1073 . C107 . H1071 . 110.1 no
C105 . C107 . H1072 . 108.8 no
H1073 . C107 . H1072 . 109.9 no
H1071 . C107 . H1072 . 110.5 no
C20 . C110 . C111 . 111.37(7) yes
C20 . C110 . C112 . 111.35(7) yes
C111 . C110 . C112 . 110.49(7) yes
C20 . C110 . H1101 . 108.1 no
C111 . C110 . H1101 . 108.5 no
C112 . C110 . H1101 . 106.8 no
C110 . C111 . H1113 . 108.6 no
C110 . C111 . H1111 . 109.6 no
H1113 . C111 . H1111 . 109.5 no
C110 . C111 . H1112 . 110.1 no
H1113 . C111 . H1112 . 108.9 no
H1111 . C111 . H1112 . 110.1 no
C110 . C112 . H1121 . 109.3 no
C110 . C112 . H1123 . 109.0 no
H1121 . C112 . H1123 . 110.1 no
C110 . C112 . H1122 . 109.6 no
H1121 . C112 . H1122 . 109.0 no
H1123 . C112 . H1122 . 109.8 no
C20 . C115 . C116 . 111.36(7) yes
C20 . C115 . C117 . 111.34(7) yes
C116 . C115 . C117 . 110.50(7) yes
C20 . C115 . H1151 . 108.3 no
C116 . C115 . H1151 . 107.9 no
C117 . C115 . H1151 . 107.2 no
C115 . C116 . H1161 . 109.1 no
C115 . C116 . H1163 . 109.9 no
H1161 . C116 . H1163 . 109.3 no
C115 . C116 . H1162 . 110.3 no
H1161 . C116 . H1162 . 108.9 no
H1163 . C116 . H1162 . 109.2 no
C115 . C117 . H1172 . 109.7 no
C115 . C117 . H1171 . 109.7 no
H1172 . C117 . H1171 . 109.5 no
C115 . C117 . H1173 . 109.7 no
H1172 . C117 . H1173 . 109.3 no
H1171 . C117 . H1173 . 109.0 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ir1 . C2 . 2.010(3) yes
Ir1 . C31 . 2.249(4) yes
Ir1 . C32 . 2.301(4) yes
Ir1 . C33 . 2.282(4) yes
Ir1 . C34 . 2.316(4) yes
Ir1 . C35 . 2.302(5) yes
Ir1 . C36 . 2.246(4) yes
Ir1 . H11 . 1.442 no
Ir1 . H12 . 1.275 no
C2 . N3 . 1.353(4) yes
C2 . N6 . 1.360(4) yes
N3 . C4 . 1.388(4) yes
N3 . C19 . 1.453(4) yes
C4 . C5 . 1.339(5) yes
C4 . H41 . 0.936 no
C5 . N6 . 1.393(4) yes
C5 . H51 . 0.928 no
N6 . C7 . 1.447(4) yes
C7 . C8 . 1.408(5) yes
C7 . C12 . 1.397(5) yes
C8 . C9 . 1.395(6) yes
C8 . C100 . 1.525(6) yes
C8 . C9 . 1.395(6) yes
C8 . C105 . 1.511(6) yes
C9 . C10 . 1.371(6) yes
C9 . H91 . 0.934 no
C10 . C11 . 1.376(6) yes
C10 . H101 . 0.949 no
C11 . C12 . 1.393(5) yes
C11 . H111 . 0.938 no
C12 . C13 . 1.525(5) yes
C13 . C14 . 1.536(6) yes
C13 . C15 . 1.533(6) yes
C13 . H131 . 0.972 no
C14 . H142 . 0.954 no
C14 . H143 . 0.946 no
C14 . H141 . 0.952 no
C15 . H153 . 0.960 no
C15 . H151 . 0.965 no
C15 . H152 . 0.957 no
C19 . C20 . 1.405(4) yes
C19 . C24 . 1.396(5) yes
C20 . C21 . 1.399(5) yes
C20 . C110 . 1.523(6) yes
C20 . C21 . 1.399(5) yes
C20 . C115 . 1.517(6) yes
C21 . C22 . 1.383(5) yes
C21 . H211 . 0.940 no
C22 . C23 . 1.383(5) yes
C22 . H221 . 0.930 no
C23 . C24 . 1.397(5) yes
C23 . H231 . 0.939 no
C24 . C25 . 1.519(4) yes
C25 . C26 . 1.525(5) yes
C25 . C27 . 1.527(6) yes
C25 . H251 . 0.966 no
C26 . H261 . 0.962 no
C26 . H262 . 0.957 no
C26 . H263 . 0.971 no
C27 . H272 . 0.968 no
C27 . H273 . 0.960 no
C27 . H271 . 0.964 no
C31 . C32 . 1.400(7) yes
C31 . C36 . 1.392(7) yes
C31 . H311 . 0.966 no
C32 . C33 . 1.398(7) yes
C32 . H321 . 0.997 no
C33 . C34 . 1.394(8) yes
C33 . H331 . 0.984 no
C34 . C35 . 1.402(8) yes
C34 . H341 . 0.969 no
C35 . C36 . 1.424(7) yes
C35 . C37 . 1.495(8) yes
C36 . H361 . 0.983 no
C37 . H372 . 0.972 no
C37 . H373 . 0.969 no
C37 . H371 . 0.966 no
F38 . C39 . 1.327(5) yes
C39 . F40 . 1.342(5) yes
C39 . F41 . 1.335(5) yes
C39 . C42 . 1.499(5) yes
C42 . C43 . 1.391(5) yes
C42 . C47 . 1.390(5) yes
C43 . C44 . 1.404(5) yes
C43 . H431 . 0.924 no
C44 . C45 . 1.396(5) yes
C44 . B52 . 1.648(4) yes
C45 . C46 . 1.395(5) yes
C45 . H451 . 0.940 no
C46 . C47 . 1.375(5) yes
C46 . C48 . 1.493(4) yes
C47 . H471 . 0.934 no
C48 . F120 . 1.336(5) yes
C48 . F121 . 1.310(5) yes
C48 . F122 . 1.318(5) yes
C48 . F125 . 1.310(4) yes
C48 . F126 . 1.326(4) yes
C48 . F127 . 1.313(4) yes
B52 . C53 . 1.646(5) yes
B52 . C67 . 1.645(5) yes
B52 . C81 . 1.653(5) yes
C53 . C54 . 1.406(4) yes
C53 . C58 . 1.398(4) yes
C54 . C55 . 1.390(5) yes
C54 . H541 . 0.936 no
C55 . C56 . 1.397(5) yes
C55 . C63 . 1.494(4) yes
C56 . C57 . 1.384(5) yes
C56 . H561 . 0.932 no
C57 . C58 . 1.400(5) yes
C57 . C59 . 1.499(5) yes
C58 . H581 . 0.934 no
C59 . F60 . 1.341(4) yes
C59 . F61 . 1.336(4) yes
C59 . F62 . 1.328(4) yes
C63 . F140 . 1.329(4) yes
C63 . F141 . 1.341(4) yes
C63 . F142 . 1.322(4) yes
C63 . F145 . 1.314(6) yes
C63 . F146 . 1.305(6) yes
C63 . F147 . 1.342(6) yes
C67 . C68 . 1.401(4) yes
C67 . C72 . 1.403(5) yes
C68 . C69 . 1.392(5) yes
C68 . H681 . 0.927 no
C69 . C70 . 1.380(5) yes
C69 . C77 . 1.492(4) yes
C70 . C71 . 1.386(5) yes
C70 . H701 . 0.935 no
C71 . C72 . 1.387(5) yes
C71 . C73 . 1.508(4) yes
C72 . H721 . 0.931 no
C73 . F130 . 1.307(5) yes
C73 . F131 . 1.378(5) yes
C73 . F132 . 1.300(5) yes
C73 . F135 . 1.321(5) yes
C73 . F136 . 1.313(5) yes
C73 . F137 . 1.382(5) yes
C77 . F150 . 1.334(4) yes
C77 . F151 . 1.322(4) yes
C77 . F152 . 1.345(5) yes
C77 . F155 . 1.321(5) yes
C77 . F156 . 1.341(5) yes
C77 . F157 . 1.330(5) yes
C81 . C82 . 1.400(4) yes
C81 . C86 . 1.404(5) yes
C82 . C83 . 1.389(5) yes
C82 . H821 . 0.922 no
C83 . C84 . 1.386(5) yes
C83 . C91 . 1.497(5) yes
C84 . C85 . 1.383(5) yes
C84 . H841 . 0.929 no
C85 . C86 . 1.391(5) yes
C85 . C87 . 1.498(4) yes
C86 . H861 . 0.941 no
C87 . F160 . 1.341(5) yes
C87 . F161 . 1.309(5) yes
C87 . F162 . 1.331(5) yes
C87 . F165 . 1.304(5) yes
C87 . F166 . 1.328(5) yes
C87 . F167 . 1.330(5) yes
C91 . F92 . 1.328(5) yes
C91 . F93 . 1.334(5) yes
C91 . F94 . 1.342(5) yes
C100 . C101 . 1.542(7) yes
C100 . C102 . 1.535(7) yes
C100 . H1001 . 0.979 no
C101 . H1011 . 0.958 no
C101 . H1013 . 0.963 no
C101 . H1012 . 0.962 no
C102 . H1022 . 0.963 no
C102 . H1021 . 0.963 no
C102 . H1023 . 0.963 no
C105 . C106 . 1.546(6) yes
C105 . C107 . 1.528(6) yes
C105 . H1051 . 0.979 no
C106 . H1062 . 0.964 no
C106 . H1061 . 0.962 no
C106 . H1063 . 0.962 no
C107 . H1073 . 0.963 no
C107 . H1071 . 0.970 no
C107 . H1072 . 0.960 no
C110 . C111 . 1.540(6) yes
C110 . C112 . 1.535(6) yes
C110 . H1101 . 0.981 no
C111 . H1113 . 0.962 no
C111 . H1111 . 0.962 no
C111 . H1112 . 0.955 no
C112 . H1121 . 0.952 no
C112 . H1123 . 0.963 no
C112 . H1122 . 0.959 no
C115 . C116 . 1.541(7) yes
C115 . C117 . 1.540(7) yes
C115 . H1151 . 0.984 no
C116 . H1161 . 0.959 no
C116 . H1163 . 0.960 no
C116 . H1162 . 0.952 no
C117 . H1172 . 0.955 no
C117 . H1171 . 0.960 no
C117 . H1173 . 0.962 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C82 . H821 . C54 . 133 0.92 2.52 3.221(8) yes
C100 . H1001 . C2 . 133 0.98 2.59 3.330(8) yes
C105 . H1001 . C2 . 132 1.05 2.59 3.382(8) yes
