#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:00:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180164 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/60/7106026.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_7106026
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         'C63 H76 Cl3 Ir3 N6'
_chemical_formula_sum            'C63 H76 Cl3 Ir3 N6'
_chemical_formula_weight         1600.35
_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             10-10-22
_audit_creation_method           CRYSTALS_ver_14.03
_cell_angle_alpha                95.2905(3)
_cell_angle_beta                 97.4121(4)
_cell_angle_gamma                117.1658(5)
_cell_formula_units_Z            2
_cell_length_a                   12.19540(10)
_cell_length_b                   13.24120(10)
_cell_length_c                   22.3739(2)
_cell_measurement_reflns_used    13225
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     3140.47(5)
_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 0.992
_diffrn_measured_fraction_theta_max 0.987
_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       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            60506
_diffrn_reflns_theta_full        26.519
_diffrn_reflns_theta_max         27.340
_diffrn_reflns_theta_min         5.087
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.510
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.080
_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         5.32
_refine_diff_density_min         -4.00
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0912
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         11977
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.0014569
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[σ²(F²) + ( 0.05P)² +20.40P]
,where P=(max(Fo²,0) + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1079
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1079
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              16
_reflns_limit_k_min              -17
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                10329
_reflns_number_total             14011
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.24
_oxford_diffrn_Wilson_scale      55.53
_oxford_refine_ls_r_factor_ref   0.0492
_oxford_refine_ls_scale          0.13556(4)
_oxford_reflns_number_all        11977
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 040ct09
_cod_data_source_file            C0CC05431C.TXT
_cod_data_source_block           3
_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_database_code               7106026
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 0.65724(2) 0.37230(2) 0.710538(13) 0.0288 1.0000 Uani . . . . . . .
Ir2 Ir 0.67098(2) 0.17657(2) 0.725522(13) 0.0288 1.0000 Uani . . . . . . .
Cl3 Cl 0.62214(14) 0.28331(13) 0.81344(8) 0.0288 1.0000 Uani . . . . . . .
Ir4 Ir 0.41226(2) 0.26344(2) 0.773477(13) 0.0288 1.0000 Uani . . . . . . .
Cl5 Cl 0.46467(14) 0.18343(13) 0.67898(8) 0.0288 1.0000 Uani . . . . . . .
Cl6 Cl 0.52986(14) 0.45790(13) 0.73733(8) 0.0288 1.0000 Uani . . . . . . .
C7 C 0.2557(7) 0.2667(6) 0.7454(4) 0.0358 1.0000 Uani . . . . . . .
N8 N 0.1522(5) 0.1945(5) 0.7025(3) 0.0356 1.0000 Uani . . . . . . .
C9 C 0.0615(7) 0.2303(7) 0.7024(4) 0.0448 1.0000 Uani . . . . . . .
C10 C 0.1082(7) 0.3256(7) 0.7439(4) 0.0460 1.0000 Uani . . . . . . .
N11 N 0.2279(5) 0.3491(5) 0.7702(3) 0.0351 1.0000 Uani . . . . . . .
C12 C 0.3117(7) 0.4484(6) 0.8154(4) 0.0378 1.0000 Uani . . . . . . .
C13 C 0.3221(8) 0.5559(7) 0.8097(4) 0.0436 1.0000 Uani . . . . . . .
C14 C 0.3997(8) 0.6453(7) 0.8582(4) 0.0488 1.0000 Uani . . . . . . .
C15 C 0.4718(7) 0.6353(7) 0.9074(4) 0.0455 1.0000 Uani . . . . . . .
C16 C 0.4678(9) 0.5284(8) 0.9063(4) 0.0521 1.0000 Uani . . . . . . .
C17 C 0.3890(8) 0.4336(7) 0.8610(4) 0.0441 1.0000 Uani . . . . . . .
C18 C 0.3893(9) 0.3213(8) 0.8586(4) 0.0501 1.0000 Uani . . . . . . .
C19 C 0.5515(9) 0.7348(9) 0.9585(5) 0.0641 1.0000 Uani . . . . . . .
C20 C 0.2561(10) 0.5811(9) 0.7563(6) 0.0727 1.0000 Uani . . . . . . .
C21 C 0.1344(6) 0.0987(6) 0.6584(4) 0.0352 1.0000 Uani . . . . . . .
C22 C 0.1751(7) 0.1211(7) 0.6035(4) 0.0419 1.0000 Uani . . . . . . .
C23 C 0.2509(8) 0.2434(8) 0.5934(4) 0.0541 1.0000 Uani . . . . . . .
C24 C 0.1412(7) 0.0256(8) 0.5588(4) 0.0459 1.0000 Uani . . . . . . .
C25 C 0.0682(7) -0.0857(7) 0.5678(4) 0.0438 1.0000 Uani . . . . . . .
C26 C 0.0267(9) -0.1879(8) 0.5168(5) 0.0586 1.0000 Uani . . . . . . .
C27 C 0.0305(7) -0.1026(7) 0.6227(4) 0.0426 1.0000 Uani . . . . . . .
C28 C 0.0644(7) -0.0118(6) 0.6699(4) 0.0394 1.0000 Uani . . . . . . .
C29 C 0.0251(9) -0.0311(7) 0.7306(4) 0.0528 1.0000 Uani . . . . . . .
C30 C 0.6311(7) 0.0248(6) 0.7475(4) 0.0347 1.0000 Uani . . . . . . .
N31 N 0.6547(6) -0.0034(5) 0.8032(3) 0.0380 1.0000 Uani . . . . . . .
C32 C 0.6240(9) -0.1197(7) 0.7980(4) 0.0495 1.0000 Uani . . . . . . .
C33 C 0.5811(8) -0.1651(7) 0.7388(4) 0.0450 1.0000 Uani . . . . . . .
N34 N 0.5857(6) -0.0770(5) 0.7079(3) 0.0351 1.0000 Uani . . . . . . .
C35 C 0.5360(7) -0.0966(6) 0.6444(3) 0.0333 1.0000 Uani . . . . . . .
C36 C 0.4122(7) -0.1203(6) 0.6252(4) 0.0357 1.0000 Uani . . . . . . .
C37 C 0.3302(7) -0.1223(7) 0.6714(4) 0.0437 1.0000 Uani . . . . . . .
C38 C 0.3653(7) -0.1420(7) 0.5631(4) 0.0429 1.0000 Uani . . . . . . .
C39 C 0.4354(8) -0.1436(7) 0.5189(4) 0.0466 1.0000 Uani . . . . . . .
C40 C 0.3808(10) -0.1694(8) 0.4522(4) 0.0599 1.0000 Uani . . . . . . .
C41 C 0.5584(8) -0.1215(6) 0.5400(4) 0.0429 1.0000 Uani . . . . . . .
C42 C 0.6113(7) -0.0968(6) 0.6018(4) 0.0384 1.0000 Uani . . . . . . .
C43 C 0.7473(8) -0.0644(8) 0.6226(5) 0.0545 1.0000 Uani . . . . . . .
C44 C 0.6939(7) 0.0678(6) 0.8625(4) 0.0365 1.0000 Uani . . . . . . .
C45 C 0.8210(8) 0.1283(7) 0.8890(4) 0.0409 1.0000 Uani . . . . . . .
C46 C 0.8542(8) 0.1872(8) 0.9489(4) 0.0486 1.0000 Uani . . . . . . .
C47 C 0.7649(9) 0.1858(7) 0.9818(4) 0.0478 1.0000 Uani . . . . . . .
C48 C 0.6407(9) 0.1261(7) 0.9537(4) 0.0503 1.0000 Uani . . . . . . .
C49 C 0.6006(8) 0.0663(7) 0.8941(4) 0.0464 1.0000 Uani . . . . . . .
C50 C 0.4644(8) 0.0037(8) 0.8646(5) 0.0567 1.0000 Uani . . . . . . .
C51 C 0.8014(11) 0.2481(9) 1.0473(5) 0.0677 1.0000 Uani . . . . . . .
C52 C 0.9186(8) 0.1270(9) 0.8552(4) 0.0542 1.0000 Uani . . . . . . .
C53 C 0.8172(6) 0.5155(5) 0.7264(3) 0.0278 1.0000 Uani . . . . . . .
N54 N 0.8805(5) 0.5692(5) 0.6828(3) 0.0323 1.0000 Uani . . . . . . .
C55 C 0.9946(6) 0.6659(6) 0.7098(4) 0.0358 1.0000 Uani . . . . . . .
C56 C 1.0013(7) 0.6725(6) 0.7704(4) 0.0362 1.0000 Uani . . . . . . .
N57 N 0.8935(5) 0.5829(5) 0.7805(3) 0.0306 1.0000 Uani . . . . . . .
C58 C 0.8666(6) 0.5687(6) 0.8411(3) 0.0319 1.0000 Uani . . . . . . .
C59 C 0.8156(7) 0.6336(7) 0.8671(4) 0.0414 1.0000 Uani . . . . . . .
C60 C 0.7807(9) 0.7102(8) 0.8336(5) 0.0557 1.0000 Uani . . . . . . .
C61 C 0.7969(9) 0.6246(9) 0.9269(4) 0.0546 1.0000 Uani . . . . . . .
C62 C 0.8236(8) 0.5546(9) 0.9598(4) 0.0567 1.0000 Uani . . . . . . .
C63 C 0.8732(8) 0.4897(8) 0.9329(4) 0.0544 1.0000 Uani . . . . . . .
C64 C 0.8991(7) 0.4973(7) 0.8728(4) 0.0406 1.0000 Uani . . . . . . .
C65 C 0.9581(8) 0.4330(7) 0.8442(4) 0.0491 1.0000 Uani . . . . . . .
C66 C 0.7968(11) 0.5445(13) 1.0240(5) 0.0872 1.0000 Uani . . . . . . .
C67 C 0.8358(6) 0.5382(6) 0.6181(3) 0.0337 1.0000 Uani . . . . . . .
C68 C 0.7511(7) 0.5747(6) 0.5921(4) 0.0383 1.0000 Uani . . . . . . .
C69 C 0.7032(8) 0.6399(7) 0.6306(4) 0.0461 1.0000 Uani . . . . . . .
C70 C 0.7063(8) 0.5433(7) 0.5290(4) 0.0432 1.0000 Uani . . . . . . .
C71 C 0.7452(8) 0.4803(7) 0.4923(4) 0.0500 1.0000 Uani . . . . . . .
C72 C 0.8327(8) 0.4504(7) 0.5194(4) 0.0445 1.0000 Uani . . . . . . .
C73 C 0.8773(7) 0.4776(7) 0.5824(4) 0.0392 1.0000 Uani . . . . . . .
C74 C 0.9641(8) 0.4350(8) 0.6115(4) 0.0490 1.0000 Uani . . . . . . .
C75 C 0.6897(10) 0.4420(9) 0.4243(4) 0.0646 1.0000 Uani . . . . . . .
H91 H -0.0183 0.1934 0.6781 0.0504 1.0000 Uiso R . . . . . .
H101 H 0.0686 0.3688 0.7538 0.0545 1.0000 Uiso R . . . . . .
H141 H 0.4031 0.7168 0.8576 0.0548 1.0000 Uiso R . . . . . .
H161 H 0.5183 0.5198 0.9379 0.0632 1.0000 Uiso R . . . . . .
H191 H 0.5685 0.7053 0.9942 0.0921 1.0000 Uiso R . . . . . .
H193 H 0.5093 0.7786 0.9674 0.0923 1.0000 Uiso R . . . . . .
H192 H 0.6307 0.7838 0.9476 0.0923 1.0000 Uiso R . . . . . .
H202 H 0.2995 0.6611 0.7530 0.1260 1.0000 Uiso R . . . . . .
H201 H 0.1717 0.5601 0.7612 0.1261 1.0000 Uiso R . . . . . .
H203 H 0.2541 0.5354 0.7199 0.1259 1.0000 Uiso R . . . . . .
H233 H 0.2615 0.2434 0.5514 0.0831 1.0000 Uiso R . . . . . .
H232 H 0.3309 0.2804 0.6204 0.0833 1.0000 Uiso R . . . . . .
H231 H 0.2051 0.2840 0.6019 0.0830 1.0000 Uiso R . . . . . .
H241 H 0.1669 0.0366 0.5219 0.0550 1.0000 Uiso R . . . . . .
H263 H 0.0384 -0.2474 0.5335 0.0820 1.0000 Uiso R . . . . . .
H261 H 0.0768 -0.1626 0.4861 0.0818 1.0000 Uiso R . . . . . .
H262 H -0.0608 -0.2170 0.4991 0.0821 1.0000 Uiso R . . . . . .
H271 H -0.0187 -0.1776 0.6281 0.0520 1.0000 Uiso R . . . . . .
H291 H -0.0113 -0.1125 0.7328 0.0840 1.0000 Uiso R . . . . . .
H292 H 0.0984 0.0106 0.7622 0.0839 1.0000 Uiso R . . . . . .
H293 H -0.0356 -0.0049 0.7360 0.0841 1.0000 Uiso R . . . . . .
H321 H 0.6317 -0.1573 0.8302 0.0643 1.0000 Uiso R . . . . . .
H331 H 0.5539 -0.2411 0.7214 0.0554 1.0000 Uiso R . . . . . .
H373 H 0.2558 -0.1216 0.6504 0.0630 1.0000 Uiso R . . . . . .
H371 H 0.3067 -0.1907 0.6888 0.0631 1.0000 Uiso R . . . . . .
H372 H 0.3768 -0.0553 0.7033 0.0631 1.0000 Uiso R . . . . . .
H381 H 0.2824 -0.1559 0.5505 0.0513 1.0000 Uiso R . . . . . .
H401 H 0.4300 -0.1064 0.4331 0.0910 1.0000 Uiso R . . . . . .
H402 H 0.3849 -0.2375 0.4362 0.0912 1.0000 Uiso R . . . . . .
H403 H 0.2944 -0.1829 0.4464 0.0910 1.0000 Uiso R . . . . . .
H411 H 0.6060 -0.1246 0.5119 0.0521 1.0000 Uiso R . . . . . .
H431 H 0.7693 -0.1128 0.5975 0.0902 1.0000 Uiso R . . . . . .
H432 H 0.7606 -0.0742 0.6648 0.0901 1.0000 Uiso R . . . . . .
H433 H 0.7994 0.0156 0.6196 0.0904 1.0000 Uiso R . . . . . .
H461 H 0.9381 0.2261 0.9677 0.0605 1.0000 Uiso R . . . . . .
H481 H 0.5804 0.1267 0.9754 0.0571 1.0000 Uiso R . . . . . .
H501 H 0.4131 -0.0094 0.8948 0.0909 1.0000 Uiso R . . . . . .
H502 H 0.4469 -0.0681 0.8424 0.0912 1.0000 Uiso R . . . . . .
H503 H 0.4439 0.0461 0.8367 0.0911 1.0000 Uiso R . . . . . .
H511 H 0.7638 0.2984 1.0491 0.1019 1.0000 Uiso R . . . . . .
H512 H 0.7718 0.1948 1.0753 0.1018 1.0000 Uiso R . . . . . .
H513 H 0.8921 0.2927 1.0571 0.1018 1.0000 Uiso R . . . . . .
H523 H 1.0007 0.1733 0.8803 0.0927 1.0000 Uiso R . . . . . .
H521 H 0.9034 0.0485 0.8456 0.0930 1.0000 Uiso R . . . . . .
H522 H 0.9157 0.1562 0.8181 0.0933 1.0000 Uiso R . . . . . .
H551 H 1.0542 0.7156 0.6894 0.0456 1.0000 Uiso R . . . . . .
H561 H 1.0666 0.7267 0.8003 0.0430 1.0000 Uiso R . . . . . .
H603 H 0.7727 0.7645 0.8618 0.0951 1.0000 Uiso R . . . . . .
H602 H 0.8440 0.7508 0.8106 0.0953 1.0000 Uiso R . . . . . .
H601 H 0.7012 0.6630 0.8056 0.0951 1.0000 Uiso R . . . . . .
H611 H 0.7628 0.6686 0.9447 0.0643 1.0000 Uiso R . . . . . .
H631 H 0.8912 0.4397 0.9545 0.0640 1.0000 Uiso R . . . . . .
H652 H 0.9602 0.3792 0.8693 0.0742 1.0000 Uiso R . . . . . .
H653 H 1.0424 0.4857 0.8428 0.0742 1.0000 Uiso R . . . . . .
H651 H 0.9127 0.3927 0.8044 0.0741 1.0000 Uiso R . . . . . .
H661 H 0.8657 0.5439 1.0497 0.1410 1.0000 Uiso R . . . . . .
H662 H 0.7851 0.6085 1.0399 0.1410 1.0000 Uiso R . . . . . .
H663 H 0.7216 0.4733 1.0221 0.1411 1.0000 Uiso R . . . . . .
H691 H 0.6546 0.6646 0.6039 0.0700 1.0000 Uiso R . . . . . .
H692 H 0.7730 0.7055 0.6565 0.0703 1.0000 Uiso R . . . . . .
H693 H 0.6510 0.5912 0.6558 0.0699 1.0000 Uiso R . . . . . .
H701 H 0.6495 0.5645 0.5117 0.0466 1.0000 Uiso R . . . . . .
H721 H 0.8629 0.4100 0.4956 0.0509 1.0000 Uiso R . . . . . .
H741 H 0.9882 0.3954 0.5815 0.0710 1.0000 Uiso R . . . . . .
H742 H 1.0393 0.4982 0.6360 0.0705 1.0000 Uiso R . . . . . .
H743 H 0.9240 0.3824 0.6388 0.0709 1.0000 Uiso R . . . . . .
H751 H 0.7571 0.4634 0.4021 0.0983 1.0000 Uiso R . . . . . .
H752 H 0.6408 0.4795 0.4121 0.0980 1.0000 Uiso R . . . . . .
H753 H 0.6379 0.3605 0.4152 0.0980 1.0000 Uiso R . . . . . .
H11 H 0.7746 0.3215 0.7153 0.0600 1.0000 Uiso R . . . . . .
H21 H 0.8215 0.2149 0.7419 0.0863 1.0000 Uiso R . . . . . .
H12 H 0.6471 0.4213 0.6609 0.1313 1.0000 Uiso R . . . . . .
H41 H 0.3338 0.1525 0.7821 0.0500 1.0000 Uiso R . . . . . .
H22 H 0.7258 0.1265 0.6732 0.0500 1.0000 Uiso R . . . . . .
H181 H 0.4555 0.3290 0.8893 0.0578 1.0000 Uiso R . . . . . .
H182 H 0.3111 0.2664 0.8664 0.0578 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'
Ir -1.4442 7.9887 27.3049 1.5928 16.7296 8.8655 15.6115 0.4179 5.8338 45.0011
11.4722 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
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 . 57.68(4) yes
Ir2 . Ir1 . Ir4 . 85.043(10) yes
Cl3 . Ir1 . Ir4 . 48.47(3) yes
Ir2 . Ir1 . Cl5 . 60.82(4) yes
Cl3 . Ir1 . Cl5 . 75.28(5) yes
Ir4 . Ir1 . Cl5 . 51.05(4) yes
Ir2 . Ir1 . Cl6 . 136.70(4) yes
Cl3 . Ir1 . Cl6 . 86.31(5) yes
Ir4 . Ir1 . Cl6 . 51.80(4) yes
Cl5 . Ir1 . Cl6 . 89.19(5) yes
Ir2 . Ir1 . C53 . 116.39(19) yes
Cl3 . Ir1 . C53 . 109.5(2) yes
Ir4 . Ir1 . C53 . 136.4(2) yes
Cl5 . Ir1 . C53 . 172.5(2) yes
Cl6 . Ir1 . C53 . 96.7(2) yes
Ir2 . Ir1 . H11 . 41.4 no
Cl3 . Ir1 . H11 . 80.7 no
Ir4 . Ir1 . H11 . 123.1 no
Cl5 . Ir1 . H11 . 98.8 no
Cl6 . Ir1 . H11 . 162.4 no
Ir2 . Ir1 . H12 . 133.2 no
Cl3 . Ir1 . H12 . 164.1 no
Ir4 . Ir1 . H12 . 116.5 no
Cl5 . Ir1 . H12 . 99.5 no
Cl6 . Ir1 . H12 . 78.5 no
C53 . Ir1 . H11 . 76.7 no
C53 . Ir1 . H12 . 77.4 no
H11 . Ir1 . H12 . 115.2 no
Ir1 . Ir2 . Cl3 . 60.32(4) yes
Ir1 . Ir2 . Cl5 . 55.09(3) yes
Cl3 . Ir2 . Cl5 . 73.92(5) yes
Ir1 . Ir2 . C30 . 161.0(2) yes
Cl3 . Ir2 . C30 . 105.3(2) yes
Cl5 . Ir2 . C30 . 111.0(2) yes
Ir1 . Ir2 . H11 . 42.1 no
Cl3 . Ir2 . H11 . 83.2 no
Cl5 . Ir2 . H11 . 94.0 no
C30 . Ir2 . H11 . 154.9 no
Ir1 . Ir2 . H21 . 106.0 no
Cl3 . Ir2 . H21 . 107.4 no
Cl5 . Ir2 . H21 . 158.4 no
C30 . Ir2 . H21 . 89.7 no
H11 . Ir2 . H21 . 65.2 no
Ir1 . Ir2 . H22 . 116.7 no
Cl3 . Ir2 . H22 . 170.6 no
Cl5 . Ir2 . H22 . 112.3 no
C30 . Ir2 . H22 . 79.5 no
H11 . Ir2 . H22 . 89.2 no
H21 . Ir2 . H22 . 64.1 no
Ir2 . Cl3 . Ir1 . 61.99(4) yes
Ir2 . Cl3 . Ir4 . 105.41(6) yes
Ir1 . Cl3 . Ir4 . 77.74(4) yes
Cl3 . Ir4 . Ir1 . 53.78(4) yes
Cl3 . Ir4 . Cl5 . 77.36(5) yes
Ir1 . Ir4 . Cl5 . 48.89(3) yes
Cl3 . Ir4 . Cl6 . 86.85(5) yes
Ir1 . Ir4 . Cl6 . 47.10(4) yes
Cl5 . Ir4 . Cl6 . 83.72(5) yes
Cl3 . Ir4 . C7 . 173.5(2) yes
Ir1 . Ir4 . C7 . 124.4(2) yes
Cl5 . Ir4 . C7 . 106.2(2) yes
Cl6 . Ir4 . C7 . 88.1(2) yes
Cl3 . Ir4 . C18 . 94.2(3) yes
Ir1 . Ir4 . C18 . 128.5(3) yes
Cl5 . Ir4 . C18 . 170.7(3) yes
Cl6 . Ir4 . C18 . 99.8(2) yes
C7 . Ir4 . C18 . 82.6(3) yes
Cl3 . Ir4 . H41 . 101.2 no
Ir1 . Ir4 . H41 . 133.2 no
Cl5 . Ir4 . H41 . 90.7 no
Cl6 . Ir4 . H41 . 169.0 no
C7 . Ir4 . H41 . 84.4 no
C18 . Ir4 . H41 . 87.2 no
Ir1 . Cl5 . Ir4 . 80.06(5) yes
Ir1 . Cl5 . Ir2 . 64.09(4) yes
Ir4 . Cl5 . Ir2 . 102.22(6) yes
Ir1 . Cl6 . Ir4 . 81.10(5) yes
Ir4 . C7 . N8 . 132.0(6) yes
Ir4 . C7 . N11 . 123.3(5) yes
N8 . C7 . N11 . 104.6(6) yes
C7 . N8 . C9 . 109.9(6) yes
C7 . N8 . C21 . 128.4(6) yes
C9 . N8 . C21 . 121.6(6) yes
N8 . C9 . C10 . 108.1(7) yes
N8 . C9 . H91 . 125.9 no
C10 . C9 . H91 . 126.0 no
C9 . C10 . N11 . 106.9(7) yes
C9 . C10 . H101 . 127.2 no
N11 . C10 . H101 . 125.8 no
C10 . N11 . C7 . 110.4(6) yes
C10 . N11 . C12 . 124.0(6) yes
C7 . N11 . C12 . 125.5(6) yes
N11 . C12 . C13 . 120.6(7) yes
N11 . C12 . C17 . 116.9(7) yes
C13 . C12 . C17 . 122.2(8) yes
C12 . C13 . C14 . 116.1(8) yes
C12 . C13 . C20 . 124.9(8) yes
C14 . C13 . C20 . 119.0(8) yes
C13 . C14 . C15 . 124.6(8) yes
C13 . C14 . H141 . 118.3 no
C15 . C14 . H141 . 117.1 no
C14 . C15 . C16 . 115.9(8) yes
C14 . C15 . C19 . 121.7(8) yes
C16 . C15 . C19 . 122.4(9) yes
C15 . C16 . C17 . 123.0(9) yes
C15 . C16 . H161 . 118.1 no
C17 . C16 . H161 . 118.9 no
C16 . C17 . C12 . 117.4(8) yes
C16 . C17 . C18 . 122.7(8) yes
C12 . C17 . C18 . 119.8(8) yes
C17 . C18 . Ir4 . 112.3(6) yes
C17 . C18 . H181 . 109.1 no
Ir4 . C18 . H181 . 109.2 no
C17 . C18 . H182 . 108.0 no
Ir4 . C18 . H182 . 108.8 no
H181 . C18 . H182 . 109.5 no
C15 . C19 . H191 . 108.7 no
C15 . C19 . H193 . 110.7 no
H191 . C19 . H193 . 109.7 no
C15 . C19 . H192 . 110.0 no
H191 . C19 . H192 . 108.1 no
H193 . C19 . H192 . 109.7 no
C13 . C20 . H202 . 111.1 no
C13 . C20 . H201 . 109.3 no
H202 . C20 . H201 . 109.8 no
C13 . C20 . H203 . 108.0 no
H202 . C20 . H203 . 109.3 no
H201 . C20 . H203 . 109.4 no
N8 . C21 . C22 . 118.4(7) yes
N8 . C21 . C28 . 118.1(7) yes
C22 . C21 . C28 . 123.0(8) yes
C21 . C22 . C23 . 120.9(8) yes
C21 . C22 . C24 . 116.7(7) yes
C23 . C22 . C24 . 122.5(8) yes
C22 . C23 . H233 . 109.8 no
C22 . C23 . H232 . 110.5 no
H233 . C23 . H232 . 110.3 no
C22 . C23 . H231 . 107.7 no
H233 . C23 . H231 . 109.5 no
H232 . C23 . H231 . 109.1 no
C22 . C24 . C25 . 122.0(8) yes
C22 . C24 . H241 . 119.5 no
C25 . C24 . H241 . 118.5 no
C24 . C25 . C26 . 120.8(9) yes
C24 . C25 . C27 . 118.7(8) yes
C26 . C25 . C27 . 120.4(8) yes
C25 . C26 . H263 . 109.2 no
C25 . C26 . H261 . 108.7 no
H263 . C26 . H261 . 109.8 no
C25 . C26 . H262 . 109.5 no
H263 . C26 . H262 . 109.6 no
H261 . C26 . H262 . 109.9 no
C25 . C27 . C28 . 122.2(8) yes
C25 . C27 . H271 . 118.0 no
C28 . C27 . H271 . 119.8 no
C27 . C28 . C21 . 117.2(8) yes
C27 . C28 . C29 . 122.0(7) yes
C21 . C28 . C29 . 120.8(7) yes
C28 . C29 . H291 . 109.4 no
C28 . C29 . H292 . 108.1 no
H291 . C29 . H292 . 109.1 no
C28 . C29 . H293 . 110.8 no
H291 . C29 . H293 . 109.5 no
H292 . C29 . H293 . 109.9 no
Ir2 . C30 . N31 . 129.6(5) yes
Ir2 . C30 . N34 . 126.6(5) yes
N31 . C30 . N34 . 103.3(6) yes
C30 . N31 . C32 . 111.4(7) yes
C30 . N31 . C44 . 127.9(6) yes
C32 . N31 . C44 . 120.4(6) yes
N31 . C32 . C33 . 106.9(7) yes
N31 . C32 . H321 . 125.9 no
C33 . C32 . H321 . 127.2 no
C32 . C33 . N34 . 107.1(7) yes
C32 . C33 . H331 . 126.5 no
N34 . C33 . H331 . 126.4 no
C33 . N34 . C30 . 111.2(6) yes
C33 . N34 . C35 . 122.6(6) yes
C30 . N34 . C35 . 125.8(6) yes
N34 . C35 . C36 . 119.8(7) yes
N34 . C35 . C42 . 119.3(7) yes
C36 . C35 . C42 . 120.9(7) yes
C35 . C36 . C37 . 120.8(7) yes
C35 . C36 . C38 . 118.5(7) yes
C37 . C36 . C38 . 120.7(7) yes
C36 . C37 . H373 . 108.7 no
C36 . C37 . H371 . 109.0 no
H373 . C37 . H371 . 109.9 no
C36 . C37 . H372 . 109.5 no
H373 . C37 . H372 . 110.0 no
H371 . C37 . H372 . 109.7 no
C36 . C38 . C39 . 123.0(7) yes
C36 . C38 . H381 . 118.0 no
C39 . C38 . H381 . 119.0 no
C38 . C39 . C40 . 121.5(8) yes
C38 . C39 . C41 . 116.7(8) yes
C40 . C39 . C41 . 121.8(8) yes
C39 . C40 . H401 . 109.7 no
C39 . C40 . H402 . 105.7 no
H401 . C40 . H402 . 110.2 no
C39 . C40 . H403 . 110.0 no
H401 . C40 . H403 . 110.1 no
H402 . C40 . H403 . 111.1 no
C39 . C41 . C42 . 122.8(8) yes
C39 . C41 . H411 . 118.7 no
C42 . C41 . H411 . 118.5 no
C35 . C42 . C41 . 118.1(7) yes
C35 . C42 . C43 . 120.8(8) yes
C41 . C42 . C43 . 121.1(8) yes
C42 . C43 . H431 . 110.0 no
C42 . C43 . H432 . 109.2 no
H431 . C43 . H432 . 109.6 no
C42 . C43 . H433 . 109.3 no
H431 . C43 . H433 . 109.6 no
H432 . C43 . H433 . 109.2 no
N31 . C44 . C45 . 119.6(7) yes
N31 . C44 . C49 . 118.3(7) yes
C45 . C44 . C49 . 121.8(8) yes
C44 . C45 . C46 . 117.9(8) yes
C44 . C45 . C52 . 121.1(7) yes
C46 . C45 . C52 . 121.0(8) yes
C45 . C46 . C47 . 121.9(8) yes
C45 . C46 . H461 . 119.0 no
C47 . C46 . H461 . 119.1 no
C46 . C47 . C48 . 118.4(8) yes
C46 . C47 . C51 . 121.6(9) yes
C48 . C47 . C51 . 120.0(9) yes
C47 . C48 . C49 . 123.0(8) yes
C47 . C48 . H481 . 118.5 no
C49 . C48 . H481 . 118.4 no
C44 . C49 . C48 . 117.0(8) yes
C44 . C49 . C50 . 121.5(8) yes
C48 . C49 . C50 . 121.5(8) yes
C49 . C50 . H501 . 110.5 no
C49 . C50 . H502 . 108.4 no
H501 . C50 . H502 . 109.1 no
C49 . C50 . H503 . 111.4 no
H501 . C50 . H503 . 108.9 no
H502 . C50 . H503 . 108.4 no
C47 . C51 . H511 . 107.0 no
C47 . C51 . H512 . 111.5 no
H511 . C51 . H512 . 109.8 no
C47 . C51 . H513 . 107.6 no
H511 . C51 . H513 . 110.4 no
H512 . C51 . H513 . 110.4 no
C45 . C52 . H523 . 109.9 no
C45 . C52 . H521 . 108.8 no
H523 . C52 . H521 . 109.4 no
C45 . C52 . H522 . 111.4 no
H523 . C52 . H522 . 108.7 no
H521 . C52 . H522 . 108.6 no
Ir1 . C53 . N54 . 125.6(5) yes
Ir1 . C53 . N57 . 130.6(5) yes
N54 . C53 . N57 . 103.8(5) yes
C53 . N54 . C55 . 111.0(6) yes
C53 . N54 . C67 . 126.2(5) yes
C55 . N54 . C67 . 122.7(6) yes
N54 . C55 . C56 . 106.3(6) yes
N54 . C55 . H551 . 126.5 no
C56 . C55 . H551 . 127.2 no
C55 . C56 . N57 . 107.9(6) yes
C55 . C56 . H561 . 126.6 no
N57 . C56 . H561 . 125.5 no
C56 . N57 . C53 . 111.0(6) yes
C56 . N57 . C58 . 122.4(6) yes
C53 . N57 . C58 . 126.6(6) yes
N57 . C58 . C59 . 117.9(6) yes
N57 . C58 . C64 . 119.5(7) yes
C59 . C58 . C64 . 122.5(7) yes
C58 . C59 . C60 . 122.9(7) yes
C58 . C59 . C61 . 117.5(8) yes
C60 . C59 . C61 . 119.6(8) yes
C59 . C60 . H603 . 110.4 no
C59 . C60 . H602 . 109.6 no
H603 . C60 . H602 . 109.6 no
C59 . C60 . H601 . 108.7 no
H603 . C60 . H601 . 109.5 no
H602 . C60 . H601 . 109.1 no
C59 . C61 . C62 . 122.9(9) yes
C59 . C61 . H611 . 117.8 no
C62 . C61 . H611 . 119.3 no
C61 . C62 . C63 . 118.8(8) yes
C61 . C62 . C66 . 120.8(10) yes
C63 . C62 . C66 . 120.4(10) yes
C62 . C63 . C64 . 121.6(8) yes
C62 . C63 . H631 . 120.4 no
C64 . C63 . H631 . 118.1 no
C63 . C64 . C58 . 116.6(8) yes
C63 . C64 . C65 . 122.5(8) yes
C58 . C64 . C65 . 120.8(7) yes
C64 . C65 . H652 . 109.0 no
C64 . C65 . H653 . 109.1 no
H652 . C65 . H653 . 107.6 no
C64 . C65 . H651 . 111.7 no
H652 . C65 . H651 . 109.0 no
H653 . C65 . H651 . 110.4 no
C62 . C66 . H661 . 109.2 no
C62 . C66 . H662 . 109.8 no
H661 . C66 . H662 . 110.2 no
C62 . C66 . H663 . 108.4 no
H661 . C66 . H663 . 109.3 no
H662 . C66 . H663 . 109.9 no
N54 . C67 . C68 . 117.8(7) yes
N54 . C67 . C73 . 120.7(7) yes
C68 . C67 . C73 . 121.4(7) yes
C67 . C68 . C69 . 122.1(7) yes
C67 . C68 . C70 . 117.9(7) yes
C69 . C68 . C70 . 119.9(7) yes
C68 . C69 . H691 . 108.9 no
C68 . C69 . H692 . 109.5 no
H691 . C69 . H692 . 110.0 no
C68 . C69 . H693 . 110.2 no
H691 . C69 . H693 . 109.2 no
H692 . C69 . H693 . 108.9 no
C68 . C70 . C71 . 121.5(8) yes
C68 . C70 . H701 . 118.8 no
C71 . C70 . H701 . 119.7 no
C70 . C71 . C72 . 118.7(8) yes
C70 . C71 . C75 . 120.3(9) yes
C72 . C71 . C75 . 120.9(9) yes
C71 . C72 . C73 . 121.4(8) yes
C71 . C72 . H721 . 120.7 no
C73 . C72 . H721 . 117.8 no
C72 . C73 . C67 . 119.0(8) yes
C72 . C73 . C74 . 120.5(8) yes
C67 . C73 . C74 . 120.4(7) yes
C73 . C74 . H741 . 112.5 no
C73 . C74 . H742 . 110.6 no
H741 . C74 . H742 . 108.3 no
C73 . C74 . H743 . 110.6 no
H741 . C74 . H743 . 107.9 no
H742 . C74 . H743 . 106.7 no
C71 . C75 . H751 . 108.7 no
C71 . C75 . H752 . 109.9 no
H751 . C75 . H752 . 109.2 no
C71 . C75 . H753 . 110.2 no
H751 . C75 . H753 . 109.1 no
H752 . C75 . H753 . 109.8 no
Ir2 . H11 . Ir1 . 96.6 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 . 2.7203(4) yes
Ir1 . Cl3 . 2.6770(17) yes
Ir1 . Ir4 . 3.2425(4) yes
Ir1 . Cl5 . 2.4802(16) yes
Ir1 . Cl6 . 2.4041(16) yes
Ir1 . C53 . 1.961(6) yes
Ir1 . H11 . 1.835 no
Ir1 . H12 . 1.357 no
Ir2 . Cl3 . 2.6038(17) yes
Ir2 . Cl5 . 2.6406(15) yes
Ir2 . C30 . 1.967(7) yes
Ir2 . H11 . 1.810 no
Ir2 . H21 . 1.644 no
Ir2 . H22 . 1.649 no
Cl3 . Ir4 . 2.4841(15) yes
Ir4 . Cl5 . 2.5602(17) yes
Ir4 . Cl6 . 2.5791(16) yes
Ir4 . C7 . 1.953(7) yes
Ir4 . C18 . 2.087(9) yes
Ir4 . H41 . 1.389 no
C7 . N8 . 1.358(9) yes
C7 . N11 . 1.374(10) yes
N8 . C9 . 1.387(9) yes
N8 . C21 . 1.447(10) yes
C9 . C10 . 1.331(12) yes
C9 . H91 . 0.928 no
C10 . N11 . 1.380(9) yes
C10 . H101 . 0.930 no
N11 . C12 . 1.435(10) yes
C12 . C13 . 1.390(11) yes
C12 . C17 . 1.388(11) yes
C13 . C14 . 1.395(12) yes
C13 . C20 . 1.502(14) yes
C14 . C15 . 1.372(13) yes
C14 . H141 . 0.930 no
C15 . C16 . 1.393(12) yes
C15 . C19 . 1.502(12) yes
C16 . C17 . 1.392(12) yes
C16 . H161 . 0.927 no
C17 . C18 . 1.484(12) yes
C18 . H181 . 0.950 no
C18 . H182 . 0.950 no
C19 . H191 . 0.959 no
C19 . H193 . 0.959 no
C19 . H192 . 0.965 no
C20 . H202 . 0.960 no
C20 . H201 . 0.961 no
C20 . H203 . 0.960 no
C21 . C22 . 1.389(11) yes
C21 . C28 . 1.385(10) yes
C22 . C23 . 1.511(11) yes
C22 . C24 . 1.398(12) yes
C23 . H233 . 0.965 no
C23 . H232 . 0.956 no
C23 . H231 . 0.958 no
C24 . C25 . 1.380(12) yes
C24 . H241 . 0.921 no
C25 . C26 . 1.526(12) yes
C25 . C27 . 1.369(12) yes
C26 . H263 . 0.962 no
C26 . H261 . 0.959 no
C26 . H262 . 0.964 no
C27 . C28 . 1.390(12) yes
C27 . H271 . 0.926 no
C28 . C29 . 1.505(12) yes
C29 . H291 . 0.968 no
C29 . H292 . 0.958 no
C29 . H293 . 0.965 no
C30 . N31 . 1.365(10) yes
C30 . N34 . 1.372(9) yes
N31 . C32 . 1.397(10) yes
N31 . C44 . 1.440(10) yes
C32 . C33 . 1.332(12) yes
C32 . H321 . 0.932 no
C33 . N34 . 1.394(9) yes
C33 . H331 . 0.930 no
N34 . C35 . 1.419(10) yes
C35 . C36 . 1.393(10) yes
C35 . C42 . 1.408(11) yes
C36 . C37 . 1.522(11) yes
C36 . C38 . 1.383(11) yes
C37 . H373 . 0.971 no
C37 . H371 . 0.956 no
C37 . H372 . 0.968 no
C38 . C39 . 1.394(12) yes
C38 . H381 . 0.939 no
C39 . C40 . 1.492(12) yes
C39 . C41 . 1.396(12) yes
C40 . H401 . 0.956 no
C40 . H402 . 0.963 no
C40 . H403 . 0.975 no
C41 . C42 . 1.388(12) yes
C41 . H411 . 0.920 no
C42 . C43 . 1.505(11) yes
C43 . H431 . 0.964 no
C43 . H432 . 0.968 no
C43 . H433 . 0.970 no
C44 . C45 . 1.392(11) yes
C44 . C49 . 1.409(12) yes
C45 . C46 . 1.396(12) yes
C45 . C52 . 1.495(12) yes
C46 . C47 . 1.384(12) yes
C46 . H461 . 0.925 no
C47 . C48 . 1.373(13) yes
C47 . C51 . 1.518(12) yes
C48 . C49 . 1.387(13) yes
C48 . H481 . 0.935 no
C49 . C50 . 1.497(12) yes
C50 . H501 . 0.954 no
C50 . H502 . 0.947 no
C50 . H503 . 0.959 no
C51 . H511 . 0.967 no
C51 . H512 . 0.964 no
C51 . H513 . 0.968 no
C52 . H523 . 0.962 no
C52 . H521 . 0.966 no
C52 . H522 . 0.951 no
C53 . N54 . 1.369(9) yes
C53 . N57 . 1.371(9) yes
N54 . C55 . 1.398(9) yes
N54 . C67 . 1.431(9) yes
C55 . C56 . 1.340(11) yes
C55 . H551 . 0.935 no
C56 . N57 . 1.375(9) yes
C56 . H561 . 0.921 no
N57 . C58 . 1.443(9) yes
C58 . C59 . 1.397(11) yes
C58 . C64 . 1.396(10) yes
C59 . C60 . 1.492(12) yes
C59 . C61 . 1.393(12) yes
C60 . H603 . 0.960 no
C60 . H602 . 0.961 no
C60 . H601 . 0.969 no
C61 . C62 . 1.359(14) yes
C61 . H611 . 0.944 no
C62 . C63 . 1.392(14) yes
C62 . C66 . 1.518(13) yes
C63 . C64 . 1.423(12) yes
C63 . H631 . 0.941 no
C64 . C65 . 1.492(12) yes
C65 . H652 . 0.955 no
C65 . H653 . 0.951 no
C65 . H651 . 0.950 no
C66 . H661 . 0.959 no
C66 . H662 . 0.966 no
C66 . H663 . 0.962 no
C67 . C68 . 1.411(10) yes
C67 . C73 . 1.376(11) yes
C68 . C69 . 1.512(12) yes
C68 . C70 . 1.396(11) yes
C69 . H691 . 0.969 no
C69 . H692 . 0.958 no
C69 . H693 . 0.960 no
C70 . C71 . 1.390(13) yes
C70 . H701 . 0.914 no
C71 . C72 . 1.387(13) yes
C71 . C75 . 1.520(12) yes
C72 . C73 . 1.394(11) yes
C72 . H721 . 0.939 no
C73 . C74 . 1.516(11) yes
C74 . H741 . 0.970 no
C74 . H742 . 0.963 no
C74 . H743 . 0.969 no
C75 . H751 . 0.960 no
C75 . H752 . 0.963 no
C75 . H753 . 0.954 no
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 0.000 0.000 0.000 201 19 ' '
2 0.491 0.339 0.551 9 1 ' '
3 0.509 0.660 0.449 9 1 ' '
