#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:00:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180164 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/60/7106025.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_7106025
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         'C81 H114 Cl3 Ir3 N6'
_chemical_formula_sum            'C81 H114 Cl3 Ir3 N6'
_chemical_formula_weight         1854.85
_chemical_melting_point          ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             10-10-22
_audit_creation_method           CRYSTALS_ver_14.03
_cell_angle_alpha                90
_cell_angle_beta                 98.7771(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.04520(10)
_cell_length_b                   12.77400(10)
_cell_length_c                   32.1598(2)
_cell_measurement_reflns_used    19648
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     8544.32(9)
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_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  0.060
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            19421
_diffrn_reflns_theta_full        26.665
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         5.101
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.796
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            deep_red
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3696
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_platon_squeeze_details
;
The discrete Fourier transform of the void region were treated as
contributions to the A and B parts of the calculated structure factors.
;
_refine_diff_density_max         1.36
_refine_diff_density_min         -0.77
_refine_ls_extinction_coef       38.135
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.0550
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     953
_refine_ls_number_reflns         10554
_refine_ls_number_restraints     540
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.0285410
_refine_ls_shift/su_mean         1.9883391
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[σ²(F²) + ( 0.02P)² + 6.03P]
,where P=(max(Fo²,0) + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0784
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0664
_reflns_limit_h_max              27
_reflns_limit_h_min              -27
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              41
_reflns_limit_l_min              0
_reflns_number_gt                12063
_reflns_number_total             19421
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.63
_oxford_diffrn_Wilson_scale      750.83
_oxford_refine_ls_r_factor_ref   0.0316
_oxford_refine_ls_scale          0.046896(3)
_oxford_reflns_number_all        19421
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_oxford_structure_analysis_title '3052018 006ct09'
_cod_data_source_file            C0CC05431C.TXT
_cod_data_source_block           2
_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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               7106025
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-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
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Ir1 Ir 0.296952(11) 0.197795(18) 0.638656(8) 0.0200 1.0000 Uani . . . . . . .
Ir2 Ir 0.204900(11) 0.287929(19) 0.679096(8) 0.0229 1.0000 Uani . . . . . . .
Cl3 Cl 0.18904(7) 0.24753(12) 0.59943(5) 0.0274 1.0000 Uani . . . . . . .
Ir4 Ir 0.285735(12) 0.277802(19) 0.559271(8) 0.0243 1.0000 Uani . . . . . . .
Cl5 Cl 0.29797(8) 0.08372(12) 0.57802(5) 0.0305 1.0000 Uani . . . . . . .
C6 C 0.2454(3) 0.3023(5) 0.50096(19) 0.0264 1.0000 Uani . . . . . . .
N7 N 0.2004(2) 0.2417(4) 0.47605(16) 0.0239 1.0000 Uani . . . . . . .
C8 C 0.1786(3) 0.2902(5) 0.4381(2) 0.0335 1.0000 Uani . . . . . . .
C9 C 0.2108(3) 0.3826(5) 0.4381(2) 0.0357 1.0000 Uani . . . . . . .
N10 N 0.2514(2) 0.3891(4) 0.47653(17) 0.0270 1.0000 Uani . . . . . . .
C11 C 0.2989(3) 0.4720(5) 0.4841(2) 0.0277 1.0000 Uani . . . . . . .
C12 C 0.3577(3) 0.4572(5) 0.4692(2) 0.0341 1.0000 Uani . . . . . . .
C13 C 0.3750(4) 0.3539(6) 0.4502(2) 0.0494 1.0000 Uani . . . . . . .
C14 C 0.4438(4) 0.3184(6) 0.4685(3) 0.0743 1.0000 Uani . . . . . . .
C15 C 0.3644(5) 0.3597(7) 0.4020(3) 0.0766 1.0000 Uani . . . . . . .
C16 C 0.3993(4) 0.5419(6) 0.4713(2) 0.0436 1.0000 Uani . . . . . . .
C17 C 0.3838(4) 0.6353(6) 0.4875(2) 0.0461 1.0000 Uani . . . . . . .
C18 C 0.3269(3) 0.6470(5) 0.5026(2) 0.0411 1.0000 Uani . . . . . . .
C19 C 0.2836(2) 0.5658(5) 0.50228(18) 0.0345 1.0000 Uani D . . . . . .
C23 C 0.1803(3) 0.1377(5) 0.48490(19) 0.0253 1.0000 Uani . . . . . . .
C24 C 0.2213(3) 0.0540(5) 0.4800(2) 0.0322 1.0000 Uani . . . . . . .
C25 C 0.2874(3) 0.0715(6) 0.4663(2) 0.0414 1.0000 Uani . . . . . . .
C26 C 0.3341(4) -0.0199(6) 0.4795(2) 0.0555 1.0000 Uani . . . . . . .
C27 C 0.2792(4) 0.0836(6) 0.4178(2) 0.0599 1.0000 Uani . . . . . . .
C28 C 0.1996(4) -0.0473(5) 0.4859(2) 0.0473 1.0000 Uani . . . . . . .
C29 C 0.1394(4) -0.0636(6) 0.4967(2) 0.0520 1.0000 Uani . . . . . . .
C30 C 0.0996(3) 0.0198(5) 0.5008(2) 0.0410 1.0000 Uani . . . . . . .
C31 C 0.1184(3) 0.1228(5) 0.4949(2) 0.0309 1.0000 Uani . . . . . . .
C32 C 0.0719(3) 0.2117(5) 0.4978(2) 0.0349 1.0000 Uani . . . . . . .
C33 C 0.0363(3) 0.2027(5) 0.5361(2) 0.0398 1.0000 Uani . . . . . . .
C34 C 0.0221(3) 0.2171(6) 0.4580(2) 0.0526 1.0000 Uani . . . . . . .
Cl35 Cl 0.23679(8) 0.09539(12) 0.68349(5) 0.0313 1.0000 Uani . . . . . . .
C36 C 0.1159(3) 0.3067(5) 0.6898(2) 0.0259 1.0000 Uani . . . . . . .
N37 N 0.0745(2) 0.2332(4) 0.70191(16) 0.0282 1.0000 Uani . . . . . . .
C38 C 0.0146(3) 0.2773(5) 0.7040(2) 0.0409 1.0000 Uani . . . . . . .
C39 C 0.0172(3) 0.3772(5) 0.6933(2) 0.0402 1.0000 Uani . . . . . . .
N40 N 0.0795(2) 0.3950(4) 0.68485(17) 0.0298 1.0000 Uani . . . . . . .
C41 C 0.0998(3) 0.4984(5) 0.6742(2) 0.0276 1.0000 Uani . . . . . . .
C42 C 0.0817(3) 0.5346(5) 0.6336(2) 0.0283 1.0000 Uani . . . . . . .
C43 C 0.0462(3) 0.4682(5) 0.5991(2) 0.0375 1.0000 Uani . . . . . . .
C44 C -0.0254(3) 0.4930(6) 0.5906(3) 0.0576 1.0000 Uani . . . . . . .
C45 C 0.0755(4) 0.4746(5) 0.5584(2) 0.0502 1.0000 Uani . . . . . . .
C46 C 0.0988(3) 0.6375(5) 0.6257(2) 0.0354 1.0000 Uani . . . . . . .
C47 C 0.1331(3) 0.6982(5) 0.6563(3) 0.0413 1.0000 Uani . . . . . . .
C48 C 0.1508(3) 0.6598(5) 0.6965(2) 0.0367 1.0000 Uani . . . . . . .
C49 C 0.1336(3) 0.5582(5) 0.7070(2) 0.0302 1.0000 Uani . . . . . . .
C50 C 0.1506(3) 0.5180(5) 0.7516(2) 0.0394 1.0000 Uani . . . . . . .
C51 C 0.1008(4) 0.5509(7) 0.7787(3) 0.0714 1.0000 Uani . . . . . . .
C52 C 0.2173(4) 0.5491(7) 0.7727(3) 0.0663 1.0000 Uani . . . . . . .
C53 C 0.0906(3) 0.1290(5) 0.7186(2) 0.0315 1.0000 Uani . . . . . . .
C54 C 0.0843(3) 0.0446(5) 0.6899(2) 0.0292 1.0000 Uani . . . . . . .
C55 C 0.0657(3) 0.0587(5) 0.6435(2) 0.0346 1.0000 Uani . . . . . . .
C56 C 0.0982(4) -0.0176(5) 0.6173(2) 0.0481 1.0000 Uani . . . . . . .
C57 C -0.0079(4) 0.0515(7) 0.6321(3) 0.0646 1.0000 Uani . . . . . . .
C59 C 0.0966(3) -0.0543(5) 0.7090(3) 0.0404 1.0000 Uani . . . . . . .
C60 C 0.1148(3) -0.0676(6) 0.7514(3) 0.0409 1.0000 Uani . . . . . . .
C61 C 0.1200(3) 0.0168(6) 0.7771(2) 0.0403 1.0000 Uani . . . . . . .
C62 C 0.1071(3) 0.1181(5) 0.76175(19) 0.0417 1.0000 Uani D . . . . . .
C66 C 0.3845(3) 0.1677(5) 0.66916(19) 0.0200 1.0000 Uani . . . . . . .
N67 N 0.4197(2) 0.0779(4) 0.66983(16) 0.0213 1.0000 Uani . . . . . . .
C68 C 0.4773(3) 0.0883(5) 0.6966(2) 0.0279 1.0000 Uani . . . . . . .
C69 C 0.4797(3) 0.1846(5) 0.7126(2) 0.0303 1.0000 Uani . . . . . . .
N70 N 0.4225(2) 0.2339(4) 0.69529(16) 0.0218 1.0000 Uani . . . . . . .
C71 C 0.4076(3) 0.3394(5) 0.7080(2) 0.0267 1.0000 Uani . . . . . . .
C72 C 0.3888(3) 0.3524(5) 0.74790(17) 0.0329 1.0000 Uani D . . . . . .
C76 C 0.3750(3) 0.4514(6) 0.7594(2) 0.0420 1.0000 Uani . . . . . . .
C77 C 0.3803(3) 0.5344(6) 0.7329(3) 0.0507 1.0000 Uani . . . . . . .
C78 C 0.4014(3) 0.5206(5) 0.6947(3) 0.0442 1.0000 Uani . . . . . . .
C79 C 0.4163(3) 0.4227(5) 0.6811(2) 0.0311 1.0000 Uani . . . . . . .
C80 C 0.4450(3) 0.4064(5) 0.6407(2) 0.0381 1.0000 Uani . . . . . . .
C81 C 0.5193(4) 0.4040(7) 0.6516(3) 0.0679 1.0000 Uani . . . . . . .
C82 C 0.4235(4) 0.4888(6) 0.6070(2) 0.0617 1.0000 Uani . . . . . . .
C83 C 0.4126(3) -0.0122(5) 0.6421(2) 0.0314 1.0000 Uani . . . . . . .
C84 C 0.4476(3) -0.0094(5) 0.6077(2) 0.0494 1.0000 Uani D . . . . . .
C89 C 0.4460(4) -0.1009(7) 0.5835(2) 0.0571 1.0000 Uani . . . . . . .
C90 C 0.4127(4) -0.1834(7) 0.5927(3) 0.0608 1.0000 Uani . . . . . . .
C91 C 0.3793(4) -0.1873(6) 0.6255(3) 0.0520 1.0000 Uani . . . . . . .
C92 C 0.3778(3) -0.0996(5) 0.65217(19) 0.0414 1.0000 Uani D . . . . . .
C110 C 0.3913(5) 0.2582(5) 0.7779(2) 0.0400 0.56(3) Uani D . P 1 1 . .
C111 C 0.3255(5) 0.2435(16) 0.7929(5) 0.0458 0.56(3) Uani D . P 1 1 . .
C112 C 0.4441(6) 0.2746(13) 0.8160(4) 0.0410 0.56(3) Uani D . P 1 1 . .
C115 C 0.3811(6) 0.2661(7) 0.7797(3) 0.0423 0.44(3) Uani D . P 1 2 . .
C116 C 0.3272(8) 0.295(2) 0.8052(6) 0.0579 0.44(3) Uani D . P 1 2 . .
C117 C 0.4449(8) 0.2497(18) 0.8097(5) 0.0437 0.44(3) Uani D . P 1 2 . .
C120 C 0.1068(4) 0.2139(4) 0.79036(18) 0.0564 0.73(4) Uani D . P 1 3 . .
C121 C 0.0551(6) 0.2007(12) 0.8194(5) 0.0634 0.73(4) Uani D . P 1 3 . .
C122 C 0.1737(5) 0.2284(14) 0.8171(5) 0.0660 0.73(4) Uani D . P 1 3 . .
C125 C 0.1140(10) 0.2112(9) 0.7919(4) 0.0457 0.27(4) Uani D . P 1 4 . .
C126 C 0.0500(12) 0.231(3) 0.8088(9) 0.0473 0.27(4) Uani D . P 1 4 . .
C127 C 0.1685(13) 0.191(3) 0.8289(8) 0.0464 0.27(4) Uani D . P 1 4 . .
C130 C 0.2213(4) 0.5748(9) 0.5214(4) 0.0409 0.55(5) Uani D . P 2 1 . .
C131 C 0.2363(8) 0.616(2) 0.5671(5) 0.0409 0.55(5) Uani D . P 2 1 . .
C132 C 0.1739(6) 0.6489(18) 0.4947(9) 0.0476 0.55(5) Uani D . P 2 1 . .
C135 C 0.2186(4) 0.5818(10) 0.5169(5) 0.0396 0.45(5) Uani D . P 2 2 . .
C136 C 0.2265(10) 0.651(2) 0.5568(9) 0.0416 0.45(5) Uani D . P 2 2 . .
C137 C 0.1708(6) 0.633(2) 0.4816(9) 0.0451 0.45(5) Uani D . P 2 2 . .
C140 C 0.3477(3) -0.0972(5) 0.69277(19) 0.0487 0.8700 Uani D . . 3 1 . .
C141 C 0.3944(4) -0.1457(8) 0.7295(2) 0.0545 0.8700 Uani D . . 3 1 . .
C142 C 0.2833(4) -0.1581(8) 0.6864(3) 0.0667 0.8700 Uani D . . 3 1 . .
C145 C 0.3382(16) -0.114(3) 0.6877(8) 0.0420 0.1300 Uani D . . 3 2 . .
C146 C 0.379(3) -0.171(5) 0.7253(8) 0.0440 0.1300 Uani D . . 3 2 . .
C147 C 0.2771(18) -0.179(5) 0.6721(17) 0.0444 0.1300 Uani D . . 3 2 . .
C150 C 0.4919(13) 0.067(2) 0.5892(13) 0.0469 0.13(3) Uani D . P 3 3 . .
C151 C 0.5623(9) 0.028(5) 0.599(2) 0.0440 0.13(3) Uani D . P 3 3 . .
C152 C 0.471(3) 0.076(5) 0.5411(13) 0.0482 0.13(3) Uani D . P 3 3 . .
C155 C 0.4859(3) 0.0886(6) 0.5993(2) 0.0543 0.87(3) Uani D . P 3 4 . .
C156 C 0.5593(3) 0.0677(11) 0.6113(3) 0.0675 0.87(3) Uani D . P 3 4 . .
C157 C 0.4704(4) 0.1200(10) 0.5528(3) 0.0605 0.87(3) Uani D . P 3 4 . .
H81 H 0.1477 0.2632 0.4170 0.0413 1.0000 Uiso R . . . . . .
H91 H 0.2069 0.4333 0.4169 0.0412 1.0000 Uiso R . . . . . .
H131 H 0.3456 0.3007 0.4580 0.0593 1.0000 Uiso R . . . . . .
H141 H 0.4531 0.2501 0.4578 0.1130 1.0000 Uiso R . . . . . .
H142 H 0.4473 0.3162 0.4988 0.1130 1.0000 Uiso R . . . . . .
H143 H 0.4736 0.3691 0.4602 0.1130 1.0000 Uiso R . . . . . .
H153 H 0.3733 0.2928 0.3906 0.1110 1.0000 Uiso R . . . . . .
H152 H 0.3936 0.4115 0.3936 0.1111 1.0000 Uiso R . . . . . .
H151 H 0.3206 0.3790 0.3910 0.1110 1.0000 Uiso R . . . . . .
H161 H 0.4385 0.5341 0.4615 0.0544 1.0000 Uiso R . . . . . .
H171 H 0.4116 0.6920 0.4882 0.0610 1.0000 Uiso R . . . . . .
H181 H 0.3167 0.7114 0.5137 0.0481 1.0000 Uiso R . . . . . .
H251 H 0.3064 0.1358 0.4801 0.0551 1.0000 Uiso R . . . . . .
H261 H 0.3766 -0.0014 0.4744 0.0790 1.0000 Uiso R . . . . . .
H262 H 0.3354 -0.0337 0.5091 0.0790 1.0000 Uiso R . . . . . .
H263 H 0.3197 -0.0819 0.4633 0.0791 1.0000 Uiso R . . . . . .
H273 H 0.3205 0.0971 0.4091 0.0879 1.0000 Uiso R . . . . . .
H272 H 0.2517 0.1418 0.4094 0.0881 1.0000 Uiso R . . . . . .
H271 H 0.2613 0.0209 0.4041 0.0879 1.0000 Uiso R . . . . . .
H281 H 0.2260 -0.1038 0.4822 0.0503 1.0000 Uiso R . . . . . .
H291 H 0.1255 -0.1312 0.5021 0.0561 1.0000 Uiso R . . . . . .
H301 H 0.0586 0.0070 0.5073 0.0444 1.0000 Uiso R . . . . . .
H321 H 0.0967 0.2774 0.5012 0.0431 1.0000 Uiso R . . . . . .
H331 H 0.0097 0.2634 0.5377 0.0600 1.0000 Uiso R . . . . . .
H332 H 0.0674 0.1975 0.5616 0.0602 1.0000 Uiso R . . . . . .
H333 H 0.0094 0.1409 0.5331 0.0599 1.0000 Uiso R . . . . . .
H343 H -0.0091 0.2705 0.4608 0.0801 1.0000 Uiso R . . . . . .
H342 H 0.0004 0.1510 0.4541 0.0802 1.0000 Uiso R . . . . . .
H341 H 0.0423 0.2316 0.4334 0.0799 1.0000 Uiso R . . . . . .
H381 H -0.0208 0.2414 0.7118 0.0473 1.0000 Uiso R . . . . . .
H391 H -0.0154 0.4273 0.6921 0.0502 1.0000 Uiso R . . . . . .
H431 H 0.0500 0.3951 0.6085 0.0479 1.0000 Uiso R . . . . . .
H443 H -0.0472 0.4474 0.5694 0.0848 1.0000 Uiso R . . . . . .
H442 H -0.0438 0.4854 0.6160 0.0852 1.0000 Uiso R . . . . . .
H441 H -0.0304 0.5639 0.5807 0.0852 1.0000 Uiso R . . . . . .
H453 H 0.0536 0.4273 0.5376 0.0741 1.0000 Uiso R . . . . . .
H452 H 0.0715 0.5446 0.5476 0.0743 1.0000 Uiso R . . . . . .
H451 H 0.1205 0.4561 0.5638 0.0740 1.0000 Uiso R . . . . . .
H461 H 0.0861 0.6633 0.5991 0.0622 1.0000 Uiso R . . . . . .
H471 H 0.1441 0.7670 0.6501 0.0663 1.0000 Uiso R . . . . . .
H481 H 0.1750 0.7003 0.7169 0.0600 1.0000 Uiso R . . . . . .
H501 H 0.1507 0.4414 0.7506 0.0524 1.0000 Uiso R . . . . . .
H513 H 0.1123 0.5239 0.8068 0.1060 1.0000 Uiso R . . . . . .
H512 H 0.0995 0.6261 0.7799 0.1060 1.0000 Uiso R . . . . . .
H511 H 0.0590 0.5245 0.7667 0.1061 1.0000 Uiso R . . . . . .
H523 H 0.2276 0.5132 0.7995 0.1019 1.0000 Uiso R . . . . . .
H522 H 0.2175 0.6236 0.7773 0.1021 1.0000 Uiso R . . . . . .
H521 H 0.2478 0.5306 0.7542 0.1020 1.0000 Uiso R . . . . . .
H551 H 0.0779 0.1307 0.6365 0.0461 1.0000 Uiso R . . . . . .
H561 H 0.0899 0.0037 0.5882 0.0731 1.0000 Uiso R . . . . . .
H562 H 0.0804 -0.0858 0.6205 0.0729 1.0000 Uiso R . . . . . .
H563 H 0.1441 -0.0190 0.6272 0.0731 1.0000 Uiso R . . . . . .
H573 H -0.0191 0.0572 0.6020 0.0970 1.0000 Uiso R . . . . . .
H572 H -0.0281 0.1074 0.6455 0.0971 1.0000 Uiso R . . . . . .
H571 H -0.0214 -0.0159 0.6413 0.0970 1.0000 Uiso R . . . . . .
H591 H 0.0918 -0.1130 0.6913 0.0491 1.0000 Uiso R . . . . . .
H601 H 0.1225 -0.1354 0.7625 0.0499 1.0000 Uiso R . . . . . .
H611 H 0.1332 0.0071 0.8060 0.0531 1.0000 Uiso R . . . . . .
H681 H 0.5083 0.0359 0.7018 0.0341 1.0000 Uiso R . . . . . .
H691 H 0.5127 0.2142 0.7314 0.0394 1.0000 Uiso R . . . . . .
H761 H 0.3616 0.4628 0.7852 0.0524 1.0000 Uiso R . . . . . .
H771 H 0.3699 0.6016 0.7410 0.0603 1.0000 Uiso R . . . . . .
H781 H 0.4056 0.5784 0.6772 0.0540 1.0000 Uiso R . . . . . .
H801 H 0.4316 0.3375 0.6295 0.0519 1.0000 Uiso R . . . . . .
H811 H 0.5376 0.3873 0.6269 0.0989 1.0000 Uiso R . . . . . .
H812 H 0.5342 0.4716 0.6617 0.0991 1.0000 Uiso R . . . . . .
H813 H 0.5322 0.3524 0.6730 0.0991 1.0000 Uiso R . . . . . .
H823 H 0.4401 0.4704 0.5816 0.0961 1.0000 Uiso R . . . . . .
H822 H 0.4403 0.5557 0.6170 0.0959 1.0000 Uiso R . . . . . .
H821 H 0.3771 0.4919 0.6017 0.0957 1.0000 Uiso R . . . . . .
H891 H 0.4707 -0.1019 0.5609 0.0622 1.0000 Uiso R . . . . . .
H901 H 0.4117 -0.2417 0.5749 0.0665 1.0000 Uiso R . . . . . .
H911 H 0.3566 -0.2474 0.6309 0.0602 1.0000 Uiso R . . . . . .
H1101 H 0.3969 0.1918 0.7633 0.0510 0.56(3) Uiso R . P 1 1 . .
H1113 H 0.3230 0.1744 0.8050 0.0742 0.56(3) Uiso R . P 1 1 . .
H1112 H 0.3234 0.2963 0.8142 0.0748 0.56(3) Uiso R . P 1 1 . .
H1111 H 0.2910 0.2528 0.7692 0.0743 0.56(3) Uiso R . P 1 1 . .
H1121 H 0.4465 0.2144 0.8341 0.0681 0.56(3) Uiso R . P 1 1 . .
H1122 H 0.4346 0.3364 0.8313 0.0681 0.56(3) Uiso R . P 1 1 . .
H1123 H 0.4842 0.2830 0.8053 0.0679 0.56(3) Uiso R . P 1 1 . .
H1151 H 0.3661 0.1995 0.7655 0.0448 0.44(3) Uiso R . P 1 2 . .
H1161 H 0.3168 0.2401 0.8238 0.0671 0.44(3) Uiso R . P 1 2 . .
H1162 H 0.3440 0.3550 0.8217 0.0671 0.44(3) Uiso R . P 1 2 . .
H1163 H 0.2888 0.3156 0.7862 0.0670 0.44(3) Uiso R . P 1 2 . .
H1173 H 0.4371 0.2058 0.8325 0.0561 0.44(3) Uiso R . P 1 2 . .
H1172 H 0.4624 0.3154 0.8204 0.0562 0.44(3) Uiso R . P 1 2 . .
H1171 H 0.4749 0.2161 0.7944 0.0560 0.44(3) Uiso R . P 1 2 . .
H1201 H 0.0984 0.2781 0.7738 0.0681 0.73(4) Uiso R . P 1 3 . .
H1213 H 0.0593 0.2571 0.8396 0.0931 0.73(4) Uiso R . P 1 3 . .
H1212 H 0.0616 0.1340 0.8337 0.0930 0.73(4) Uiso R . P 1 3 . .
H1211 H 0.0139 0.2026 0.8011 0.0931 0.73(4) Uiso R . P 1 3 . .
H1221 H 0.1682 0.2682 0.8413 0.0961 0.73(4) Uiso R . P 1 3 . .
H1222 H 0.1912 0.1603 0.8250 0.0963 0.73(4) Uiso R . P 1 3 . .
H1223 H 0.2030 0.2639 0.8023 0.0959 0.73(4) Uiso R . P 1 3 . .
H1251 H 0.1273 0.2742 0.7782 0.0559 0.27(4) Uiso R . P 1 4 . .
H1263 H 0.0405 0.3042 0.8061 0.0710 0.27(4) Uiso R . P 1 4 . .
H1262 H 0.0554 0.2098 0.8379 0.0711 0.27(4) Uiso R . P 1 4 . .
H1261 H 0.0164 0.1903 0.7923 0.0710 0.27(4) Uiso R . P 1 4 . .
H1273 H 0.1696 0.2422 0.8507 0.0721 0.27(4) Uiso R . P 1 4 . .
H1272 H 0.1590 0.1231 0.8398 0.0720 0.27(4) Uiso R . P 1 4 . .
H1271 H 0.2096 0.1883 0.8191 0.0720 0.27(4) Uiso R . P 1 4 . .
H1301 H 0.2017 0.5049 0.5213 0.0502 0.55(5) Uiso R . P 2 1 . .
H1311 H 0.1970 0.6231 0.5786 0.0630 0.55(5) Uiso R . P 2 1 . .
H1312 H 0.2575 0.6833 0.5676 0.0630 0.55(5) Uiso R . P 2 1 . .
H1313 H 0.2637 0.5664 0.5836 0.0631 0.55(5) Uiso R . P 2 1 . .
H1323 H 0.1391 0.6629 0.5101 0.0690 0.55(5) Uiso R . P 2 1 . .
H1322 H 0.1962 0.7128 0.4898 0.0690 0.55(5) Uiso R . P 2 1 . .
H1321 H 0.1579 0.6165 0.4682 0.0691 0.55(5) Uiso R . P 2 1 . .
H1351 H 0.2010 0.5130 0.5228 0.0473 0.45(5) Uiso R . P 2 2 . .
H1363 H 0.1857 0.6583 0.5665 0.0611 0.45(5) Uiso R . P 2 2 . .
H1362 H 0.2564 0.6174 0.5781 0.0612 0.45(5) Uiso R . P 2 2 . .
H1361 H 0.2424 0.7194 0.5513 0.0611 0.45(5) Uiso R . P 2 2 . .
H1371 H 0.1296 0.6397 0.4908 0.0630 0.45(5) Uiso R . P 2 2 . .
H1372 H 0.1879 0.7014 0.4763 0.0629 0.45(5) Uiso R . P 2 2 . .
H1373 H 0.1669 0.5920 0.4562 0.0630 0.45(5) Uiso R . P 2 2 . .
H1401 H 0.3400 -0.0239 0.6998 0.0550 0.8700 Uiso R . . 3 1 . .
H1411 H 0.3758 -0.1411 0.7553 0.0710 0.8700 Uiso R . . 3 1 . .
H1412 H 0.4340 -0.1063 0.7324 0.0709 0.8700 Uiso R . . 3 1 . .
H1413 H 0.4020 -0.2179 0.7226 0.0710 0.8700 Uiso R . . 3 1 . .
H1423 H 0.2631 -0.1435 0.7109 0.0817 0.8700 Uiso R . . 3 1 . .
H1422 H 0.2921 -0.2325 0.6851 0.0821 0.8700 Uiso R . . 3 1 . .
H1421 H 0.2565 -0.1344 0.6612 0.0821 0.8700 Uiso R . . 3 1 . .
H1451 H 0.3271 -0.0445 0.6972 0.0451 0.1300 Uiso R . . 3 2 . .
H1463 H 0.3542 -0.1807 0.7480 0.0541 0.1300 Uiso R . . 3 2 . .
H1462 H 0.4158 -0.1280 0.7350 0.0541 0.1300 Uiso R . . 3 2 . .
H1461 H 0.3921 -0.2371 0.7156 0.0539 0.1300 Uiso R . . 3 2 . .
H1471 H 0.2538 -0.1862 0.6956 0.0680 0.1300 Uiso R . . 3 2 . .
H1472 H 0.2881 -0.2471 0.6624 0.0680 0.1300 Uiso R . . 3 2 . .
H1473 H 0.2509 -0.1422 0.6495 0.0681 0.1300 Uiso R . . 3 2 . .
H1501 H 0.4925 0.1336 0.6039 0.0641 0.13(3) Uiso R . P 3 3 . .
H1513 H 0.5933 0.0771 0.5882 0.0780 0.13(3) Uiso R . P 3 3 . .
H1512 H 0.5739 0.0170 0.6298 0.0780 0.13(3) Uiso R . P 3 3 . .
H1511 H 0.5604 -0.0401 0.5834 0.0780 0.13(3) Uiso R . P 3 3 . .
H1523 H 0.4656 0.1496 0.5358 0.0811 0.13(3) Uiso R . P 3 3 . .
H1522 H 0.5043 0.0494 0.5265 0.0810 0.13(3) Uiso R . P 3 3 . .
H1521 H 0.4315 0.0400 0.5316 0.0810 0.13(3) Uiso R . P 3 3 . .
H1551 H 0.4735 0.1467 0.6162 0.0661 0.87(3) Uiso R . P 3 4 . .
H1561 H 0.5819 0.1242 0.6004 0.0942 0.87(3) Uiso R . P 3 4 . .
H1562 H 0.5707 0.0629 0.6413 0.0940 0.87(3) Uiso R . P 3 4 . .
H1563 H 0.5680 0.0024 0.5984 0.0942 0.87(3) Uiso R . P 3 4 . .
H1573 H 0.4934 0.1834 0.5489 0.0880 0.87(3) Uiso R . P 3 4 . .
H1572 H 0.4840 0.0644 0.5359 0.0882 0.87(3) Uiso R . P 3 4 . .
H1571 H 0.4248 0.1310 0.5455 0.0878 0.87(3) Uiso R . P 3 4 . .
H42 H 0.2741 0.3828 0.5654 0.1035 1.0000 Uiso R . . . . . .
H12 H 0.2911 0.2994 0.6738 0.0600 1.0000 Uiso R . . . . . .
H22 H 0.2041 0.4232 0.6822 0.0500 1.0000 Uiso R . . . . . .
H21 H 0.2178 0.3210 0.7160 0.0500 1.0000 Uiso R . . . . . .
H11 H 0.3260 0.2907 0.6139 0.0500 1.0000 Uiso R . . . . . .
H41 H 0.3304 0.2785 0.5366 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'
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'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 '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'
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
Ir2 . Ir1 . Cl3 . 58.76(4) yes
Ir2 . Ir1 . Ir4 . 108.651(11) yes
Cl3 . Ir1 . Ir4 . 59.42(3) yes
Ir2 . Ir1 . Cl5 . 136.28(4) yes
Cl3 . Ir1 . Cl5 . 82.34(5) yes
Ir4 . Ir1 . Cl5 . 59.00(4) yes
Ir2 . Ir1 . Cl35 . 58.50(4) yes
Cl3 . Ir1 . Cl35 . 85.48(5) yes
Ir4 . Ir1 . Cl35 . 140.88(4) yes
Cl5 . Ir1 . Cl35 . 102.77(5) yes
Ir2 . Ir1 . C66 . 121.00(16) yes
Cl3 . Ir1 . C66 . 176.30(17) yes
Ir4 . Ir1 . C66 . 118.41(15) yes
Cl5 . Ir1 . C66 . 99.12(17) yes
Cl35 . Ir1 . C66 . 97.48(16) yes
Ir2 . Ir1 . H12 . 41.7 no
Cl3 . Ir1 . H12 . 89.4 no
Ir4 . Ir1 . H12 . 108.9 no
Cl5 . Ir1 . H12 . 167.7 no
Cl35 . Ir1 . H12 . 85.5 no
Ir2 . Ir1 . H11 . 106.0 no
Cl3 . Ir1 . H11 . 87.0 no
Ir4 . Ir1 . H11 . 40.7 no
Cl5 . Ir1 . H11 . 89.7 no
Cl35 . Ir1 . H11 . 164.4 no
C66 . Ir1 . H12 . 88.6 no
C66 . Ir1 . H11 . 89.6 no
H12 . Ir1 . H11 . 80.8 no
Ir1 . Ir2 . Cl3 . 55.98(3) yes
Ir1 . Ir2 . Cl35 . 54.73(3) yes
Cl3 . Ir2 . Cl35 . 81.68(5) yes
Ir1 . Ir2 . C36 . 153.11(18) yes
Cl3 . Ir2 . C36 . 102.38(19) yes
Cl35 . Ir2 . C36 . 110.93(17) yes
Ir1 . Ir2 . H12 . 38.6 no
Cl3 . Ir2 . H12 . 84.5 no
Cl35 . Ir2 . H12 . 80.1 no
C36 . Ir2 . H12 . 167.6 no
Ir1 . Ir2 . H22 . 117.4 no
Cl3 . Ir2 . H22 . 104.8 no
Cl35 . Ir2 . H22 . 164.9 no
C36 . Ir2 . H22 . 81.4 no
H12 . Ir2 . H22 . 86.8 no
Ir1 . Ir2 . H21 . 121.7 no
Cl3 . Ir2 . H21 . 170.1 no
Cl35 . Ir2 . H21 . 104.8 no
C36 . Ir2 . H21 . 82.4 no
H12 . Ir2 . H21 . 89.3 no
H22 . Ir2 . H21 . 67.1 no
Ir1 . Cl3 . Ir2 . 65.27(4) yes
Ir1 . Cl3 . Ir4 . 64.52(4) yes
Ir2 . Cl3 . Ir4 . 118.05(6) yes
Ir1 . Ir4 . Cl3 . 56.06(4) yes
Ir1 . Ir4 . Cl5 . 54.84(4) yes
Cl3 . Ir4 . Cl5 . 78.28(5) yes
Ir1 . Ir4 . C6 . 156.59(18) yes
Cl3 . Ir4 . C6 . 103.94(17) yes
Cl5 . Ir4 . C6 . 113.19(18) yes
Ir1 . Ir4 . H42 . 102.8 no
Cl3 . Ir4 . H42 . 84.5 no
Cl5 . Ir4 . H42 . 157.1 no
C6 . Ir4 . H42 . 85.5 no
Ir1 . Ir4 . H11 . 34.6 no
Cl3 . Ir4 . H11 . 79.7 no
Cl5 . Ir4 . H11 . 81.2 no
C6 . Ir4 . H11 . 165.6 no
H42 . Ir4 . H11 . 80.9 no
Ir1 . Ir4 . H41 . 124.9 no
Cl3 . Ir4 . H41 . 170.6 no
Cl5 . Ir4 . H41 . 94.9 no
C6 . Ir4 . H41 . 72.7 no
H42 . Ir4 . H41 . 103.7 no
H11 . Ir4 . H41 . 105.8 no
Ir1 . Cl5 . Ir4 . 66.16(4) yes
Ir4 . C6 . N7 . 128.6(5) yes
Ir4 . C6 . N10 . 127.6(5) yes
N7 . C6 . N10 . 103.6(5) yes
C6 . N7 . C8 . 111.4(5) yes
C6 . N7 . C23 . 126.9(5) yes
C8 . N7 . C23 . 121.5(5) yes
N7 . C8 . C9 . 106.9(6) yes
N7 . C8 . H81 . 125.2 no
C9 . C8 . H81 . 127.9 no
C8 . C9 . N10 . 106.8(6) yes
C8 . C9 . H91 . 127.7 no
N10 . C9 . H91 . 125.5 no
C9 . N10 . C6 . 111.2(5) yes
C9 . N10 . C11 . 120.4(5) yes
C6 . N10 . C11 . 127.8(5) yes
N10 . C11 . C12 . 117.7(6) yes
N10 . C11 . C19 . 120.1(5) yes
C12 . C11 . C19 . 122.1(6) yes
C11 . C12 . C13 . 122.0(6) yes
C11 . C12 . C16 . 117.4(6) yes
C13 . C12 . C16 . 120.5(6) yes
C12 . C13 . C14 . 111.7(7) yes
C12 . C13 . C15 . 110.9(7) yes
C14 . C13 . C15 . 112.4(6) yes
C12 . C13 . H131 . 107.6 no
C14 . C13 . H131 . 106.9 no
C15 . C13 . H131 . 107.0 no
C13 . C14 . H141 . 111.1 no
C13 . C14 . H142 . 108.4 no
H141 . C14 . H142 . 110.0 no
C13 . C14 . H143 . 108.0 no
H141 . C14 . H143 . 109.3 no
H142 . C14 . H143 . 110.1 no
C13 . C15 . H153 . 109.6 no
C13 . C15 . H152 . 108.3 no
H153 . C15 . H152 . 109.4 no
C13 . C15 . H151 . 111.3 no
H153 . C15 . H151 . 108.5 no
H152 . C15 . H151 . 109.7 no
C12 . C16 . C17 . 121.1(6) yes
C12 . C16 . H161 . 119.0 no
C17 . C16 . H161 . 119.9 no
C16 . C17 . C18 . 120.4(7) yes
C16 . C17 . H171 . 120.5 no
C18 . C17 . H171 . 119.2 no
C17 . C18 . C19 . 121.9(6) yes
C17 . C18 . H181 . 119.7 no
C19 . C18 . H181 . 118.4 no
C11 . C19 . C18 . 117.1(5) yes
C11 . C19 . C130 . 119.9(6) yes
C18 . C19 . C130 . 122.9(6) yes
C11 . C19 . C18 . 117.1(5) yes
C11 . C19 . C135 . 121.3(6) yes
C18 . C19 . C135 . 121.3(6) yes
N7 . C23 . C24 . 118.7(5) yes
N7 . C23 . C31 . 118.9(5) yes
C24 . C23 . C31 . 122.2(6) yes
C23 . C24 . C25 . 121.5(6) yes
C23 . C24 . C28 . 118.3(6) yes
C25 . C24 . C28 . 120.1(6) yes
C24 . C25 . C26 . 112.3(6) yes
C24 . C25 . C27 . 109.6(6) yes
C26 . C25 . C27 . 108.5(6) yes
C24 . C25 . H251 . 108.4 no
C26 . C25 . H251 . 108.0 no
C27 . C25 . H251 . 110.0 no
C25 . C26 . H261 . 109.8 no
C25 . C26 . H262 . 109.2 no
H261 . C26 . H262 . 108.9 no
C25 . C26 . H263 . 109.7 no
H261 . C26 . H263 . 109.5 no
H262 . C26 . H263 . 109.8 no
C25 . C27 . H273 . 109.9 no
C25 . C27 . H272 . 109.2 no
H273 . C27 . H272 . 108.3 no
C25 . C27 . H271 . 110.5 no
H273 . C27 . H271 . 109.0 no
H272 . C27 . H271 . 109.9 no
C24 . C28 . C29 . 120.4(6) yes
C24 . C28 . H281 . 119.3 no
C29 . C28 . H281 . 120.3 no
C28 . C29 . C30 . 120.3(7) yes
C28 . C29 . H291 . 120.7 no
C30 . C29 . H291 . 119.0 no
C29 . C30 . C31 . 121.9(7) yes
C29 . C30 . H301 . 119.0 no
C31 . C30 . H301 . 119.1 no
C23 . C31 . C30 . 116.9(6) yes
C23 . C31 . C32 . 123.1(5) yes
C30 . C31 . C32 . 120.0(6) yes
C31 . C32 . C33 . 113.1(5) yes
C31 . C32 . C34 . 110.4(6) yes
C33 . C32 . C34 . 108.7(5) yes
C31 . C32 . H321 . 108.1 no
C33 . C32 . H321 . 106.7 no
C34 . C32 . H321 . 109.8 no
C32 . C33 . H331 . 109.8 no
C32 . C33 . H332 . 109.5 no
H331 . C33 . H332 . 109.6 no
C32 . C33 . H333 . 109.0 no
H331 . C33 . H333 . 109.1 no
H332 . C33 . H333 . 109.8 no
C32 . C34 . H343 . 110.0 no
C32 . C34 . H342 . 108.7 no
H343 . C34 . H342 . 108.6 no
C32 . C34 . H341 . 111.2 no
H343 . C34 . H341 . 109.5 no
H342 . C34 . H341 . 108.7 no
Ir1 . Cl35 . Ir2 . 66.77(4) yes
Ir2 . C36 . N37 . 128.7(4) yes
Ir2 . C36 . N40 . 127.9(4) yes
N37 . C36 . N40 . 103.3(5) yes
C36 . N37 . C38 . 110.7(5) yes
C36 . N37 . C53 . 127.3(5) yes
C38 . N37 . C53 . 121.0(5) yes
N37 . C38 . C39 . 107.7(5) yes
N37 . C38 . H381 . 125.2 no
C39 . C38 . H381 . 127.1 no
C38 . C39 . N40 . 106.5(6) yes
C38 . C39 . H391 . 127.7 no
N40 . C39 . H391 . 125.7 no
C39 . N40 . C36 . 111.7(5) yes
C39 . N40 . C41 . 121.0(5) yes
C36 . N40 . C41 . 127.2(5) yes
N40 . C41 . C42 . 118.7(6) yes
N40 . C41 . C49 . 117.0(6) yes
C42 . C41 . C49 . 124.2(6) yes
C41 . C42 . C43 . 123.0(6) yes
C41 . C42 . C46 . 116.5(7) yes
C43 . C42 . C46 . 120.6(7) yes
C42 . C43 . C44 . 112.5(6) yes
C42 . C43 . C45 . 112.4(6) yes
C44 . C43 . C45 . 110.7(6) yes
C42 . C43 . H431 . 107.4 no
C44 . C43 . H431 . 106.7 no
C45 . C43 . H431 . 106.9 no
C43 . C44 . H443 . 110.8 no
C43 . C44 . H442 . 110.1 no
H443 . C44 . H442 . 109.3 no
C43 . C44 . H441 . 108.2 no
H443 . C44 . H441 . 108.8 no
H442 . C44 . H441 . 109.7 no
C43 . C45 . H453 . 110.3 no
C43 . C45 . H452 . 109.5 no
H453 . C45 . H452 . 109.0 no
C43 . C45 . H451 . 110.3 no
H453 . C45 . H451 . 108.8 no
H452 . C45 . H451 . 108.9 no
C42 . C46 . C47 . 121.7(7) yes
C42 . C46 . H461 . 117.5 no
C47 . C46 . H461 . 120.8 no
C46 . C47 . C48 . 120.6(7) yes
C46 . C47 . H471 . 120.1 no
C48 . C47 . H471 . 119.3 no
C47 . C48 . C49 . 120.9(7) yes
C47 . C48 . H481 . 120.5 no
C49 . C48 . H481 . 118.6 no
C41 . C49 . C48 . 116.2(7) yes
C41 . C49 . C50 . 123.0(6) yes
C48 . C49 . C50 . 120.7(7) yes
C49 . C50 . C51 . 111.4(6) yes
C49 . C50 . C52 . 113.8(6) yes
C51 . C50 . C52 . 110.0(6) yes
C49 . C50 . H501 . 108.0 no
C51 . C50 . H501 . 107.5 no
C52 . C50 . H501 . 105.8 no
C50 . C51 . H513 . 110.0 no
C50 . C51 . H512 . 108.9 no
H513 . C51 . H512 . 109.1 no
C50 . C51 . H511 . 109.8 no
H513 . C51 . H511 . 109.4 no
H512 . C51 . H511 . 109.6 no
C50 . C52 . H523 . 109.8 no
C50 . C52 . H522 . 108.1 no
H523 . C52 . H522 . 109.7 no
C50 . C52 . H521 . 108.4 no
H523 . C52 . H521 . 110.5 no
H522 . C52 . H521 . 110.3 no
N37 . C53 . C54 . 117.6(6) yes
N37 . C53 . C62 . 118.0(6) yes
C54 . C53 . C62 . 124.3(6) yes
C53 . C54 . C55 . 123.0(6) yes
C53 . C54 . C59 . 113.9(6) yes
C55 . C54 . C59 . 123.1(6) yes
C54 . C55 . C56 . 113.9(6) yes
C54 . C55 . C57 . 109.5(5) yes
C56 . C55 . C57 . 110.6(6) yes
C54 . C55 . H551 . 107.5 no
C56 . C55 . H551 . 108.3 no
C57 . C55 . H551 . 106.8 no
C55 . C56 . H561 . 109.1 no
C55 . C56 . H562 . 107.8 no
H561 . C56 . H562 . 110.2 no
C55 . C56 . H563 . 109.8 no
H561 . C56 . H563 . 110.5 no
H562 . C56 . H563 . 109.5 no
C55 . C57 . H573 . 108.6 no
C55 . C57 . H572 . 110.1 no
H573 . C57 . H572 . 109.6 no
C55 . C57 . H571 . 108.2 no
H573 . C57 . H571 . 109.6 no
H572 . C57 . H571 . 110.7 no
C54 . C59 . C60 . 123.4(7) yes
C54 . C59 . H591 . 117.1 no
C60 . C59 . H591 . 119.5 no
C59 . C60 . C61 . 119.5(7) yes
C59 . C60 . H601 . 119.8 no
C61 . C60 . H601 . 120.6 no
C60 . C61 . C62 . 122.0(7) yes
C60 . C61 . H611 . 119.0 no
C62 . C61 . H611 . 119.0 no
C61 . C62 . C53 . 116.9(6) yes
C61 . C62 . C120 . 123.1(5) yes
C53 . C62 . C120 . 119.9(5) yes
C61 . C62 . C53 . 116.9(6) yes
C61 . C62 . C125 . 120.2(8) yes
C53 . C62 . C125 . 122.9(8) yes
Ir1 . C66 . N67 . 129.1(5) yes
Ir1 . C66 . N70 . 126.6(4) yes
N67 . C66 . N70 . 104.2(5) yes
C66 . N67 . C68 . 110.6(5) yes
C66 . N67 . C83 . 130.8(5) yes
C68 . N67 . C83 . 117.2(5) yes
N67 . C68 . C69 . 107.9(6) yes
N67 . C68 . H681 . 124.6 no
C69 . C68 . H681 . 127.5 no
C68 . C69 . N70 . 106.5(6) yes
C68 . C69 . H691 . 127.5 no
N70 . C69 . H691 . 126.0 no
C69 . N70 . C66 . 110.8(5) yes
C69 . N70 . C71 . 121.0(5) yes
C66 . N70 . C71 . 128.1(5) yes
N70 . C71 . C72 . 117.9(5) yes
N70 . C71 . C79 . 118.3(6) yes
C72 . C71 . C79 . 123.7(6) yes
C71 . C72 . C76 . 117.3(6) yes
C71 . C72 . C110 . 119.4(6) yes
C76 . C72 . C110 . 123.0(6) yes
C71 . C72 . C76 . 117.3(6) yes
C71 . C72 . C115 . 126.6(7) yes
C76 . C72 . C115 . 116.1(7) yes
C72 . C76 . C77 . 120.5(7) yes
C72 . C76 . H761 . 119.7 no
C77 . C76 . H761 . 119.8 no
C76 . C77 . C78 . 121.4(7) yes
C76 . C77 . H771 . 119.4 no
C78 . C77 . H771 . 119.2 no
C77 . C78 . C79 . 121.3(7) yes
C77 . C78 . H781 . 120.3 no
C79 . C78 . H781 . 118.5 no
C71 . C79 . C78 . 115.8(6) yes
C71 . C79 . C80 . 121.8(6) yes
C78 . C79 . C80 . 122.2(6) yes
C79 . C80 . C81 . 109.0(6) yes
C79 . C80 . C82 . 113.3(6) yes
C81 . C80 . C82 . 110.7(6) yes
C79 . C80 . H801 . 107.9 no
C81 . C80 . H801 . 106.9 no
C82 . C80 . H801 . 108.8 no
C80 . C81 . H811 . 109.6 no
C80 . C81 . H812 . 109.0 no
H811 . C81 . H812 . 109.3 no
C80 . C81 . H813 . 110.0 no
H811 . C81 . H813 . 109.5 no
H812 . C81 . H813 . 109.5 no
C80 . C82 . H823 . 109.0 no
C80 . C82 . H822 . 108.6 no
H823 . C82 . H822 . 109.7 no
C80 . C82 . H821 . 109.5 no
H823 . C82 . H821 . 110.4 no
H822 . C82 . H821 . 109.5 no
N67 . C83 . C84 . 116.2(6) yes
N67 . C83 . C92 . 120.0(6) yes
C84 . C83 . C92 . 123.5(6) yes
C83 . C84 . C89 . 116.0(6) yes
C83 . C84 . C150 . 137.7(17) yes
C89 . C84 . C150 . 106.1(18) yes
C83 . C84 . C89 . 116.0(6) yes
C83 . C84 . C155 . 120.4(6) yes
C89 . C84 . C155 . 123.6(7) yes
C84 . C89 . C90 . 120.7(7) yes
C84 . C89 . H891 . 117.5 no
C90 . C89 . H891 . 121.8 no
C89 . C90 . C91 . 123.9(8) yes
C89 . C90 . H901 . 117.4 no
C91 . C90 . H901 . 118.6 no
C90 . C91 . C92 . 120.3(7) yes
C90 . C91 . H911 . 121.1 no
C92 . C91 . H911 . 118.5 no
C91 . C92 . C83 . 115.5(6) yes
C91 . C92 . C140 . 125.6(6) yes
C83 . C92 . C140 . 118.6(5) yes
C91 . C92 . C83 . 115.5(6) yes
C91 . C92 . C145 . 114.9(15) yes
C83 . C92 . C145 . 129.5(15) yes
C72 . C110 . C111 . 110.15(7) yes
C72 . C110 . C112 . 110.11(7) yes
C111 . C110 . C112 . 109.91(7) yes
C72 . C110 . H1101 . 111.8 no
C111 . C110 . H1101 . 102.8 no
C112 . C110 . H1101 . 111.9 no
C110 . C111 . H1113 . 110.1 no
C110 . C111 . H1112 . 106.2 no
H1113 . C111 . H1112 . 109.7 no
C110 . C111 . H1111 . 109.7 no
H1113 . C111 . H1111 . 110.1 no
H1112 . C111 . H1111 . 111.0 no
C110 . C112 . H1121 . 109.7 no
C110 . C112 . H1122 . 109.6 no
H1121 . C112 . H1122 . 110.2 no
C110 . C112 . H1123 . 107.1 no
H1121 . C112 . H1123 . 109.7 no
H1122 . C112 . H1123 . 110.5 no
C72 . C115 . C116 . 110.12(7) yes
C72 . C115 . C117 . 110.11(7) yes
C116 . C115 . C117 . 109.90(7) yes
C72 . C115 . H1151 . 111.7 no
C116 . C115 . H1151 . 104.0 no
C117 . C115 . H1151 . 110.9 no
C115 . C116 . H1161 . 114.1 no
C115 . C116 . H1162 . 104.2 no
H1161 . C116 . H1162 . 109.3 no
C115 . C116 . H1163 . 109.9 no
H1161 . C116 . H1163 . 109.8 no
H1162 . C116 . H1163 . 109.3 no
C115 . C117 . H1173 . 108.9 no
C115 . C117 . H1172 . 110.9 no
H1173 . C117 . H1172 . 109.7 no
C115 . C117 . H1171 . 108.6 no
H1173 . C117 . H1171 . 109.5 no
H1172 . C117 . H1171 . 109.3 no
C62 . C120 . C121 . 110.13(7) yes
C62 . C120 . C122 . 110.11(7) yes
C121 . C120 . C122 . 109.92(7) yes
C62 . C120 . H1201 . 111.0 no
C121 . C120 . H1201 . 109.6 no
C122 . C120 . H1201 . 106.0 no
C120 . C121 . H1213 . 108.9 no
C120 . C121 . H1212 . 108.7 no
H1213 . C121 . H1212 . 110.4 no
C120 . C121 . H1211 . 106.0 no
H1213 . C121 . H1211 . 111.8 no
H1212 . C121 . H1211 . 110.9 no
C120 . C122 . H1221 . 107.9 no
C120 . C122 . H1222 . 108.6 no
H1221 . C122 . H1222 . 110.8 no
C120 . C122 . H1223 . 112.6 no
H1221 . C122 . H1223 . 108.8 no
H1222 . C122 . H1223 . 108.1 no
C62 . C125 . C126 . 110.11(7) yes
C62 . C125 . C127 . 110.11(7) yes
C126 . C125 . C127 . 109.91(7) yes
C62 . C125 . H1251 . 111.2 no
C126 . C125 . H1251 . 110.5 no
C127 . C125 . H1251 . 104.9 no
C125 . C126 . H1263 . 107.8 no
C125 . C126 . H1262 . 108.6 no
H1263 . C126 . H1262 . 110.3 no
C125 . C126 . H1261 . 109.0 no
H1263 . C126 . H1261 . 110.2 no
H1262 . C126 . H1261 . 110.8 no
C125 . C127 . H1273 . 112.3 no
C125 . C127 . H1272 . 105.1 no
H1273 . C127 . H1272 . 109.5 no
C125 . C127 . H1271 . 110.5 no
H1273 . C127 . H1271 . 109.6 no
H1272 . C127 . H1271 . 109.8 no
C19 . C130 . C131 . 110.14(7) yes
C19 . C130 . C132 . 110.12(7) yes
C131 . C130 . C132 . 109.91(7) yes
C19 . C130 . H1301 . 108.3 no
C131 . C130 . H1301 . 109.6 no
C132 . C130 . H1301 . 108.7 no
C130 . C131 . H1311 . 109.6 no
C130 . C131 . H1312 . 110.1 no
H1311 . C131 . H1312 . 109.5 no
C130 . C131 . H1313 . 108.4 no
H1311 . C131 . H1313 . 109.3 no
H1312 . C131 . H1313 . 109.9 no
C130 . C132 . H1323 . 107.9 no
C130 . C132 . H1322 . 108.6 no
H1323 . C132 . H1322 . 110.7 no
C130 . C132 . H1321 . 109.9 no
H1323 . C132 . H1321 . 110.2 no
H1322 . C132 . H1321 . 109.5 no
C19 . C135 . C136 . 110.12(7) yes
C19 . C135 . C137 . 110.12(7) yes
C136 . C135 . C137 . 109.91(7) yes
C19 . C135 . H1351 . 108.8 no
C136 . C135 . H1351 . 110.4 no
C137 . C135 . H1351 . 107.5 no
C135 . C136 . H1363 . 109.6 no
C135 . C136 . H1362 . 107.9 no
H1363 . C136 . H1362 . 109.3 no
C135 . C136 . H1361 . 111.4 no
H1363 . C136 . H1361 . 109.3 no
H1362 . C136 . H1361 . 109.2 no
C135 . C137 . H1371 . 109.0 no
C135 . C137 . H1372 . 107.2 no
H1371 . C137 . H1372 . 110.7 no
C135 . C137 . H1373 . 110.7 no
H1371 . C137 . H1373 . 110.0 no
H1372 . C137 . H1373 . 109.1 no
C92 . C140 . C141 . 110.12(7) yes
C92 . C140 . C142 . 110.15(7) yes
C141 . C140 . C142 . 109.90(7) yes
C92 . C140 . H1401 . 108.5 no
C141 . C140 . H1401 . 108.3 no
C142 . C140 . H1401 . 109.8 no
C140 . C141 . H1411 . 109.7 no
C140 . C141 . H1412 . 107.8 no
H1411 . C141 . H1412 . 109.8 no
C140 . C141 . H1413 . 108.4 no
H1411 . C141 . H1413 . 110.8 no
H1412 . C141 . H1413 . 110.4 no
C140 . C142 . H1423 . 106.4 no
C140 . C142 . H1422 . 109.2 no
H1423 . C142 . H1422 . 109.6 no
C140 . C142 . H1421 . 109.9 no
H1423 . C142 . H1421 . 110.5 no
H1422 . C142 . H1421 . 111.1 no
C92 . C145 . C146 . 110.11(7) yes
C92 . C145 . C147 . 110.11(7) yes
C146 . C145 . C147 . 109.90(7) yes
C92 . C145 . H1451 . 107.6 no
C146 . C145 . H1451 . 107.9 no
C147 . C145 . H1451 . 111.2 no
C145 . C146 . H1463 . 111.0 no
C145 . C146 . H1462 . 108.4 no
H1463 . C146 . H1462 . 109.4 no
C145 . C146 . H1461 . 107.9 no
H1463 . C146 . H1461 . 110.2 no
H1462 . C146 . H1461 . 109.9 no
C145 . C147 . H1471 . 107.0 no
C145 . C147 . H1472 . 111.0 no
H1471 . C147 . H1472 . 109.9 no
C145 . C147 . H1473 . 109.7 no
H1471 . C147 . H1473 . 109.7 no
H1472 . C147 . H1473 . 109.5 no
C84 . C150 . C151 . 110.11(7) yes
C84 . C150 . C152 . 110.11(7) yes
C151 . C150 . C152 . 109.90(7) yes
C84 . C150 . H1501 . 109.3 no
C151 . C150 . H1501 . 103.9 no
C152 . C150 . H1501 . 113.4 no
C150 . C151 . H1513 . 112.9 no
C150 . C151 . H1512 . 109.0 no
H1513 . C151 . H1512 . 110.9 no
C150 . C151 . H1511 . 102.2 no
H1513 . C151 . H1511 . 110.8 no
H1512 . C151 . H1511 . 110.7 no
C150 . C152 . H1523 . 105.1 no
C150 . C152 . H1522 . 110.4 no
H1523 . C152 . H1522 . 109.6 no
C150 . C152 . H1521 . 112.4 no
H1523 . C152 . H1521 . 109.6 no
H1522 . C152 . H1521 . 109.7 no
C84 . C155 . C156 . 110.14(7) yes
C84 . C155 . C157 . 110.13(7) yes
C156 . C155 . C157 . 109.90(7) yes
C84 . C155 . H1551 . 109.3 no
C156 . C155 . H1551 . 109.4 no
C157 . C155 . H1551 . 107.9 no
C155 . C156 . H1561 . 108.0 no
C155 . C156 . H1562 . 110.2 no
H1561 . C156 . H1562 . 110.7 no
C155 . C156 . H1563 . 106.8 no
H1561 . C156 . H1563 . 110.9 no
H1562 . C156 . H1563 . 110.1 no
C155 . C157 . H1573 . 108.1 no
C155 . C157 . H1572 . 108.5 no
H1573 . C157 . H1572 . 110.5 no
C155 . C157 . H1571 . 109.3 no
H1573 . C157 . H1571 . 110.3 no
H1572 . C157 . H1571 . 110.1 no
Ir1 . H12 . Ir2 . 99.7 no
Ir4 . H11 . Ir1 . 104.6 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 . Ir2 . 2.7457(3) yes
Ir1 . Cl3 . 2.5056(15) yes
Ir1 . Ir4 . 2.7266(4) yes
Ir1 . Cl5 . 2.4372(15) yes
Ir1 . Cl35 . 2.4393(14) yes
Ir1 . C66 . 1.988(6) yes
Ir1 . H12 . 1.737 no
Ir1 . H11 . 1.602 no
Ir2 . Cl3 . 2.5846(16) yes
Ir2 . Cl35 . 2.5477(15) yes
Ir2 . C36 . 1.970(6) yes
Ir2 . H12 . 1.854 no
Ir2 . H22 . 1.731 no
Ir2 . H21 . 1.251 no
Cl3 . Ir4 . 2.6002(14) yes
Ir4 . Cl5 . 2.5552(15) yes
Ir4 . C6 . 1.962(6) yes
Ir4 . H42 . 1.383 no
Ir4 . H11 . 1.839 no
Ir4 . H41 . 1.275 no
C6 . N7 . 1.381(7) yes
C6 . N10 . 1.376(7) yes
N7 . C8 . 1.384(7) yes
N7 . C23 . 1.436(7) yes
C8 . C9 . 1.361(8) yes
C8 . H81 . 0.932 no
C9 . N10 . 1.393(8) yes
C9 . H91 . 0.935 no
N10 . C11 . 1.451(7) yes
C11 . C12 . 1.406(8) yes
C11 . C19 . 1.393(8) yes
C12 . C13 . 1.521(9) yes
C12 . C16 . 1.388(9) yes
C13 . C14 . 1.545(11) yes
C13 . C15 . 1.535(10) yes
C13 . H131 . 0.975 no
C14 . H141 . 0.967 no
C14 . H142 . 0.969 no
C14 . H143 . 0.969 no
C15 . H153 . 0.960 no
C15 . H152 . 0.968 no
C15 . H151 . 0.967 no
C16 . C17 . 1.361(9) yes
C16 . H161 . 0.932 no
C17 . C18 . 1.369(9) yes
C17 . H171 . 0.929 no
C18 . C19 . 1.380(8) yes
C18 . H181 . 0.934 no
C19 . C130 . 1.534(6) yes
C19 . C135 . 1.527(6) yes
C23 . C24 . 1.397(8) yes
C23 . C31 . 1.401(8) yes
C24 . C25 . 1.538(9) yes
C24 . C28 . 1.395(9) yes
C25 . C26 . 1.543(9) yes
C25 . C27 . 1.554(9) yes
C25 . H251 . 0.988 no
C26 . H261 . 0.962 no
C26 . H262 . 0.965 no
C26 . H263 . 0.970 no
C27 . H273 . 0.966 no
C27 . H272 . 0.956 no
C27 . H271 . 0.961 no
C28 . C29 . 1.380(9) yes
C28 . H281 . 0.929 no
C29 . C30 . 1.374(9) yes
C29 . H291 . 0.936 no
C30 . C31 . 1.395(8) yes
C30 . H301 . 0.933 no
C31 . C32 . 1.511(8) yes
C32 . C33 . 1.540(8) yes
C32 . C34 . 1.528(9) yes
C32 . H321 . 0.986 no
C33 . H331 . 0.961 no
C33 . H332 . 0.968 no
C33 . H333 . 0.968 no
C34 . H343 . 0.962 no
C34 . H342 . 0.959 no
C34 . H341 . 0.971 no
C36 . N37 . 1.376(7) yes
C36 . N40 . 1.360(7) yes
N37 . C38 . 1.391(7) yes
N37 . C53 . 1.456(8) yes
C38 . C39 . 1.325(8) yes
C38 . H381 . 0.942 no
C39 . N40 . 1.397(7) yes
C39 . H391 . 0.935 no
N40 . C41 . 1.445(7) yes
C41 . C42 . 1.382(9) yes
C41 . C49 . 1.405(9) yes
C42 . C43 . 1.504(9) yes
C42 . C46 . 1.397(8) yes
C43 . C44 . 1.522(9) yes
C43 . C45 . 1.530(8) yes
C43 . H431 . 0.982 no
C44 . H443 . 0.959 no
C44 . H442 . 0.962 no
C44 . H441 . 0.960 no
C45 . H453 . 0.966 no
C45 . H452 . 0.958 no
C45 . H451 . 0.966 no
C46 . C47 . 1.368(9) yes
C46 . H461 . 0.916 no
C47 . C48 . 1.380(9) yes
C47 . H471 . 0.937 no
C48 . C49 . 1.402(9) yes
C48 . H481 . 0.927 no
C49 . C50 . 1.515(9) yes
C50 . C51 . 1.522(9) yes
C50 . C52 . 1.516(10) yes
C50 . H501 . 0.978 no
C51 . H513 . 0.964 no
C51 . H512 . 0.961 no
C51 . H511 . 0.965 no
C52 . H523 . 0.970 no
C52 . H522 . 0.962 no
C52 . H521 . 0.968 no
C53 . C54 . 1.412(9) yes
C53 . C62 . 1.386(8) yes
C54 . C55 . 1.492(9) yes
C54 . C59 . 1.412(9) yes
C55 . C56 . 1.521(8) yes
C55 . C57 . 1.538(9) yes
C55 . H551 . 0.990 no
C56 . H561 . 0.962 no
C56 . H562 . 0.960 no
C56 . H563 . 0.970 no
C57 . H573 . 0.962 no
C57 . H572 . 0.965 no
C57 . H571 . 0.966 no
C59 . C60 . 1.371(9) yes
C59 . H591 . 0.938 no
C60 . C61 . 1.351(9) yes
C60 . H601 . 0.940 no
C61 . C62 . 1.397(9) yes
C61 . H611 . 0.938 no
C62 . C120 . 1.531(6) yes
C62 . C125 . 1.527(7) yes
C66 . N67 . 1.363(7) yes
C66 . N70 . 1.363(7) yes
N67 . C68 . 1.382(8) yes
N67 . C83 . 1.450(8) yes
C68 . C69 . 1.331(8) yes
C68 . H681 . 0.932 no
C69 . N70 . 1.397(7) yes
C69 . H691 . 0.929 no
N70 . C71 . 1.456(7) yes
C71 . C72 . 1.408(8) yes
C71 . C79 . 1.402(8) yes
C72 . C76 . 1.362(9) yes
C72 . C110 . 1.539(6) yes
C72 . C76 . 1.362(9) yes
C72 . C115 . 1.529(6) yes
C76 . C77 . 1.375(10) yes
C76 . H761 . 0.927 no
C77 . C78 . 1.382(9) yes
C77 . H771 . 0.933 no
C78 . C79 . 1.377(9) yes
C78 . H781 . 0.941 no
C79 . C80 . 1.528(9) yes
C80 . C81 . 1.550(10) yes
C80 . C82 . 1.530(9) yes
C80 . H801 . 0.975 no
C81 . H811 . 0.960 no
C81 . H812 . 0.958 no
C81 . H813 . 0.961 no
C82 . H823 . 0.965 no
C82 . H822 . 0.962 no
C82 . H821 . 0.966 no
C83 . C84 . 1.420(8) yes
C83 . C92 . 1.400(8) yes
C84 . C89 . 1.401(10) yes
C84 . C150 . 1.528(7) yes
C84 . C89 . 1.401(10) yes
C84 . C155 . 1.535(6) yes
C89 . C90 . 1.323(10) yes
C89 . H891 . 0.957 no
C90 . C91 . 1.355(10) yes
C90 . H901 . 0.937 no
C91 . C92 . 1.414(9) yes
C91 . H911 . 0.934 no
C92 . C140 . 1.537(6) yes
C92 . C145 . 1.527(7) yes
C110 . C111 . 1.544(6) yes
C110 . C112 . 1.539(6) yes
C110 . H1101 . 0.984 no
C111 . H1113 . 0.970 no
C111 . H1112 . 0.968 no
C111 . H1111 . 0.976 no
C112 . H1121 . 0.960 no
C112 . H1122 . 0.965 no
C112 . H1123 . 0.966 no
C115 . C116 . 1.543(7) yes
C115 . C117 . 1.543(7) yes
C115 . H1151 . 0.994 no
C116 . H1161 . 0.971 no
C116 . H1162 . 0.967 no
C116 . H1163 . 0.971 no
C117 . H1173 . 0.959 no
C117 . H1172 . 0.959 no
C117 . H1171 . 0.958 no
C120 . C121 . 1.549(6) yes
C120 . C122 . 1.545(6) yes
C120 . H1201 . 0.981 no
C121 . H1213 . 0.964 no
C121 . H1212 . 0.967 no
C121 . H1211 . 0.971 no
C122 . H1221 . 0.951 no
C122 . H1222 . 0.963 no
C122 . H1223 . 0.951 no
C125 . C126 . 1.546(7) yes
C125 . C127 . 1.544(7) yes
C125 . H1251 . 0.979 no
C126 . H1263 . 0.964 no
C126 . H1262 . 0.965 no
C126 . H1261 . 0.966 no
C127 . H1273 . 0.961 no
C127 . H1272 . 0.963 no
C127 . H1271 . 0.965 no
C130 . C131 . 1.549(6) yes
C130 . C132 . 1.539(6) yes
C130 . H1301 . 0.984 no
C131 . H1311 . 0.959 no
C131 . H1312 . 0.966 no
C131 . H1313 . 0.962 no
C132 . H1323 . 0.962 no
C132 . H1322 . 0.966 no
C132 . H1321 . 0.961 no
C135 . C136 . 1.548(7) yes
C135 . C137 . 1.543(7) yes
C135 . H1351 . 0.984 no
C136 . H1363 . 0.961 no
C136 . H1362 . 0.960 no
C136 . H1361 . 0.959 no
C137 . H1371 . 0.962 no
C137 . H1372 . 0.968 no
C137 . H1373 . 0.965 no
C140 . C141 . 1.545(6) yes
C140 . C142 . 1.548(6) yes
C140 . H1401 . 0.982 no
C141 . H1411 . 0.973 no
C141 . H1412 . 0.966 no
C141 . H1413 . 0.967 no
C142 . H1423 . 0.967 no
C142 . H1422 . 0.970 no
C142 . H1421 . 0.965 no
C145 . C146 . 1.546(7) yes
C145 . C147 . 1.545(7) yes
C145 . H1451 . 0.983 no
C146 . H1463 . 0.963 no
C146 . H1462 . 0.964 no
C146 . H1461 . 0.963 no
C147 . H1471 . 0.966 no
C147 . H1472 . 0.965 no
C147 . H1473 . 0.963 no
C150 . C151 . 1.547(7) yes
C150 . C152 . 1.545(7) yes
C150 . H1501 . 0.978 no
C151 . H1513 . 1.000 no
C151 . H1512 . 1.002 no
C151 . H1511 . 1.001 no
C152 . H1523 . 0.961 no
C152 . H1522 . 0.960 no
C152 . H1521 . 0.960 no
C155 . C156 . 1.558(6) yes
C155 . C157 . 1.537(6) yes
C155 . H1551 . 0.978 no
C156 . H1561 . 0.959 no
C156 . H1562 . 0.959 no
C156 . H1563 . 0.961 no
C157 . H1573 . 0.962 no
C157 . H1572 . 0.962 no
C157 . H1571 . 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
C115 . H1101 . C69 . 126 1.16 2.57 3.378(16) yes
C152 . H1521 . C26 . 157 0.96 2.56 3.464(16) yes
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.765 0.224 0.141 234 38 ' '
2 0.235 -0.276 0.359 234 38 ' '
3 0.765 0.276 0.641 234 38 ' '
4 0.234 -0.224 0.859 234 37 ' '
5 0.731 0.075 0.837 9 1 ' '
6 0.731 0.425 0.337 9 1 ' '
7 0.269 0.575 0.663 9 1 ' '
8 0.269 0.925 0.163 9 1 ' '
