#------------------------------------------------------------------------------
#$Date: 2018-07-10 12:13:45 +0300 (Tue, 10 Jul 2018) $
#$Revision: 208944 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/26/7032645.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_7032645
loop_
_publ_author_name
'Shen, Xu-Yu'
'Zhang, Long'
'Lin, Yue-Jian'
'Jin, Guo-Xin'
_publ_section_title
;
 Construction of iridium and rhodium cyclometalated macrocycles based on
 p-carborane and N,N'-donor bridging ligands.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17200
_journal_page_last               17208
_journal_paper_doi               10.1039/c4dt02495h
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety
'C38 H44 Cl2 Ir2 N4, 2(C F3 O3 S), 2/3(C7 H8), 4/3(C H2 Cl2)'
_chemical_formula_sum            'C46 H52 Cl4.66667 F6 Ir2 N4 O6 S2'
_chemical_formula_weight         1484.87
_chemical_name_systematic        2a
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 108.444(2)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   23.249(3)
_cell_length_b                   20.772(3)
_cell_length_c                   35.211(5)
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.44
_cell_volume                     16131(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            57266
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.219
_exptl_absorpt_coefficient_mu    5.324
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_description       prism
_exptl_crystal_F_000             8680
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.090
_platon_squeeze_details
; 
 In asymmetric unit of this data, there was disordered 
 solvent molecule (one dichloromethane) which could not be 
 restrained properly. Therefore, SQUEEZE algorithm was used 
 to omit it. 
;
_refine_diff_density_max         1.787
_refine_diff_density_min         -2.577
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     933
_refine_ls_number_reflns         18388
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[σ²(Fo²)+(0.0755P)²+339.5220P] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.1804
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13264
_reflns_number_total             18388
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt02495h1.cif
_cod_data_source_block           2a
_cod_depositor_comments
;
Adding full bibliography for 7032645--7032650.cif.

2018-06-04
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C138 H156 Cl14 F18 Ir6 N12 O18 S6'
_cod_original_formula_weight         4454.60
_cod_original_formula_moiety
'3(C38 H44 Cl2 Ir2 N4), 6(C F3 O3 S), 2(C7 H8), 4(C H2 Cl2)'
_cod_original_formula_units_Z            4
_cod_database_code               7032645
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.208
_shelx_estimated_absorpt_t_max   0.646
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ir1 Ir 0.93718(2) 0.20036(2) 0.12602(2) 0.03307(11) Uani 1 1 d . .
Ir2 Ir 0.88043(2) 0.59447(2) 0.09141(2) 0.03223(12) Uani 1 1 d . .
Ir3 Ir 0.83589(2) 0.79936(2) 0.27951(2) 0.03270(11) Uani 1 1 d . .
Cl1 Cl 0.88664(16) 0.22789(16) 0.17333(9) 0.0512(8) Uani 1 1 d . .
Cl2 Cl 0.96290(13) 0.58513(14) 0.15208(10) 0.0458(7) Uani 1 1 d . .
Cl3 Cl 0.78664(14) 0.71584(17) 0.23461(9) 0.0506(8) Uani 1 1 d . .
N1 N 0.8621(4) 0.1413(4) 0.0997(3) 0.0291(18) Uani 1 1 d . .
N2 N 0.8763(4) 0.2606(4) 0.0855(2) 0.0275(18) Uani 1 1 d . .
N3 N 0.9224(4) 0.5228(4) 0.0683(3) 0.0311(19) Uani 1 1 d . .
N4 N 0.9413(4) 0.6446(4) 0.0698(3) 0.0326(19) Uani 1 1 d . .
N5 N 0.8303(4) 0.7352(4) 0.3241(3) 0.033(2) Uani 1 1 d . .
N6 N 0.9154(4) 0.7461(4) 0.2913(3) 0.0307(19) Uani 1 1 d . .
S1 S 0.91483(17) 0.89262(13) 0.11471(9) 0.0468(7) Uani 1 1 d . .
S2 S 0.32579(17) 0.68067(16) 0.94807(11) 0.0571(9) Uani 1 1 d . .
S3 S 0.88931(17) 0.5437(2) 0.94119(13) 0.0712(12) Uani 1 1 d . .
O1 O 0.9505(5) 0.8352(4) 0.1268(3) 0.066(3) Uani 1 1 d . .
O2 O 0.9401(6) 0.9501(5) 0.1369(3) 0.076(3) Uani 1 1 d . .
O3 O 0.8512(6) 0.8853(5) 0.1086(4) 0.086(4) Uani 1 1 d . .
O4 O 0.3427(5) 0.7286(4) 0.9770(3) 0.064(3) Uani 1 1 d . .
O5 O 0.3461(10) 0.6958(8) 0.9146(4) 0.141(7) Uani 1 1 d . U
O6 O 0.2680(6) 0.6571(7) 0.9375(7) 0.155(8) Uani 1 1 d . U
O7 O 0.9430(5) 0.5784(5) 0.9477(3) 0.076(3) Uani 1 1 d . .
O8 O 0.8472(9) 0.5710(12) 0.9584(6) 0.172(9) Uani 1 1 d . .
O9 O 0.8919(6) 0.4794(7) 0.9491(4) 0.103(5) Uani 1 1 d . .
F1 F 0.8879(5) 0.9587(4) 0.0483(3) 0.081(3) Uani 1 1 d . .
F2 F 0.9747(5) 0.9154(5) 0.0645(3) 0.095(3) Uani 1 1 d . .
F3 F 0.8953(6) 0.8566(5) 0.0415(3) 0.105(4) Uani 1 1 d . .
F4 F 0.3617(5) 0.5637(4) 0.9435(3) 0.093(3) Uani 1 1 d . .
F5 F 0.4305(5) 0.6250(6) 0.9766(3) 0.097(3) Uani 1 1 d . .
F6 F 0.3645(6) 0.5924(7) 1.0010(4) 0.134(5) Uani 1 1 d . .
F7 F 0.7976(5) 0.5201(7) 0.8781(4) 0.134(6) Uani 1 1 d . .
F8 F 0.8366(5) 0.6141(6) 0.8783(3) 0.105(4) Uani 1 1 d . .
F9 F 0.8860(9) 0.5267(9) 0.8705(5) 0.173(8) Uani 1 1 d . .
C1 C 0.8577(5) 0.0801(5) 0.1101(4) 0.036(2) Uani 1 1 d . .
H1 H 0.8896 0.0609 0.1309 0.044 Uiso 1 1 calc R U
C2 C 0.8042(5) 0.0435(6) 0.0895(4) 0.045(3) Uani 1 1 d . .
H2 H 0.8012 -0.0006 0.0958 0.054 Uiso 1 1 calc R U
C3 C 0.7586(5) 0.0725(6) 0.0613(4) 0.043(3) Uani 1 1 d . .
H3 H 0.7223 0.0496 0.0483 0.052 Uiso 1 1 calc R U
C4 C 0.7649(5) 0.1355(5) 0.0513(3) 0.037(3) Uani 1 1 d . .
H4 H 0.7333 0.1558 0.0309 0.044 Uiso 1 1 calc R U
C5 C 0.8169(5) 0.1692(5) 0.0709(3) 0.031(2) Uani 1 1 d . .
C6 C 0.8258(5) 0.2362(5) 0.0630(3) 0.033(2) Uani 1 1 d . .
H6 H 0.7968 0.2604 0.0430 0.039 Uiso 1 1 calc R U
C7 C 0.8888(4) 0.3276(5) 0.0807(3) 0.031(2) Uani 1 1 d . .
C8 C 0.8841(4) 0.3516(5) 0.0430(3) 0.027(2) Uani 1 1 d . .
H8 H 0.8724 0.3244 0.0201 0.032 Uiso 1 1 calc R U
C9 C 0.8966(4) 0.4159(4) 0.0395(3) 0.029(2) Uani 1 1 d . .
H9 H 0.8954 0.4325 0.0142 0.035 Uiso 1 1 calc R U
C10 C 0.9107(4) 0.4558(4) 0.0716(3) 0.025(2) Uani 1 1 d . .
C11 C 0.9148(6) 0.4308(5) 0.1092(4) 0.042(3) Uani 1 1 d . .
H11 H 0.9260 0.4580 0.1321 0.051 Uiso 1 1 calc R U
C12 C 0.9030(5) 0.3679(5) 0.1128(4) 0.039(3) Uani 1 1 d . .
H12 H 0.9045 0.3514 0.1383 0.046 Uiso 1 1 calc R U
C13 C 0.9597(5) 0.5409(5) 0.0496(3) 0.033(2) Uani 1 1 d . .
H13 H 0.9781 0.5111 0.0366 0.040 Uiso 1 1 calc R U
C14 C 0.9715(5) 0.6097(5) 0.0499(4) 0.038(3) Uani 1 1 d . .
C15 C 1.0133(5) 0.6362(6) 0.0340(4) 0.044(3) Uani 1 1 d . .
H15 H 1.0322 0.6106 0.0190 0.053 Uiso 1 1 calc R U
C16 C 1.0270(6) 0.7012(6) 0.0405(4) 0.052(3) Uani 1 1 d . .
H16 H 1.0564 0.7206 0.0305 0.062 Uiso 1 1 calc R U
C17 C 0.9976(6) 0.7369(6) 0.0614(4) 0.051(3) Uani 1 1 d . .
H17 H 1.0062 0.7814 0.0662 0.061 Uiso 1 1 calc R U
C18 C 0.9553(6) 0.7073(5) 0.0753(4) 0.046(3) Uani 1 1 d . .
H18 H 0.9349 0.7326 0.0896 0.055 Uiso 1 1 calc R U
C19 C 1.0118(4) 0.2037(5) 0.1013(4) 0.036(2) Uani 1 1 d . .
C20 C 1.0245(5) 0.2450(6) 0.1349(4) 0.046(3) Uani 1 1 d . .
C21 C 1.0280(5) 0.2083(6) 0.1686(4) 0.052(3) Uani 1 1 d . .
C22 C 1.0139(5) 0.1411(6) 0.1561(4) 0.048(3) Uani 1 1 d . .
C23 C 1.0047(5) 0.1385(5) 0.1142(4) 0.040(3) Uani 1 1 d . .
C24 C 1.0048(6) 0.2218(7) 0.0589(4) 0.053(3) Uani 1 1 d . .
H24A H 0.9985 0.2683 0.0555 0.080 Uiso 1 1 calc R U
H24B H 0.9698 0.1991 0.0408 0.080 Uiso 1 1 calc R U
H24C H 1.0415 0.2097 0.0526 0.080 Uiso 1 1 calc R U
C25 C 1.0419(6) 0.3150(6) 0.1344(5) 0.055(4) Uani 1 1 d . .
H25A H 1.0239 0.3400 0.1514 0.083 Uiso 1 1 calc R U
H25B H 1.0270 0.3314 0.1069 0.083 Uiso 1 1 calc R U
H25C H 1.0862 0.3191 0.1446 0.083 Uiso 1 1 calc R U
C26 C 1.0452(8) 0.2309(9) 0.2118(5) 0.076(5) Uani 1 1 d . .
H26A H 1.0894 0.2337 0.2230 0.114 Uiso 1 1 calc R U
H26B H 1.0299 0.2001 0.2274 0.114 Uiso 1 1 calc R U
H26C H 1.0273 0.2733 0.2128 0.114 Uiso 1 1 calc R U
C27 C 1.0157(8) 0.0839(7) 0.1827(5) 0.071(5) Uani 1 1 d . .
H27A H 0.9913 0.0490 0.1668 0.107 Uiso 1 1 calc R U
H27B H 0.9992 0.0962 0.2041 0.107 Uiso 1 1 calc R U
H27C H 1.0577 0.0695 0.1945 0.107 Uiso 1 1 calc R U
C28 C 0.9922(6) 0.0807(6) 0.0876(5) 0.057(4) Uani 1 1 d . .
H28A H 1.0307 0.0614 0.0876 0.085 Uiso 1 1 calc R U
H28B H 0.9689 0.0936 0.0603 0.085 Uiso 1 1 calc R U
H28C H 0.9690 0.0493 0.0975 0.085 Uiso 1 1 calc R U
C29 C 0.8165(6) 0.6580(6) 0.1027(5) 0.054(4) Uani 1 1 d . U
C30 C 0.7985(6) 0.6424(8) 0.0599(5) 0.075(5) Uani 1 1 d . U
C31 C 0.7885(5) 0.5722(6) 0.0600(4) 0.048(3) Uani 1 1 d . .
C32 C 0.7988(5) 0.5542(7) 0.0989(4) 0.053(3) Uani 1 1 d . .
C33 C 0.8147(7) 0.6049(10) 0.1233(6) 0.078(5) Uani 1 1 d . U
C34 C 0.8276(10) 0.7260(10) 0.1223(8) 0.133(10) Uani 1 1 d . U
H34A H 0.7940 0.7371 0.1322 0.200 Uiso 1 1 calc R U
H34B H 0.8302 0.7577 0.1023 0.200 Uiso 1 1 calc R U
H34C H 0.8657 0.7258 0.1446 0.200 Uiso 1 1 calc R U
C35 C 0.7908(10) 0.6824(13) 0.0258(9) 0.159(12) Uani 1 1 d . U
H35A H 0.7895 0.6557 0.0026 0.239 Uiso 1 1 calc R U
H35B H 0.8249 0.7126 0.0311 0.239 Uiso 1 1 calc R U
H35C H 0.7528 0.7066 0.0202 0.239 Uiso 1 1 calc R U
C36 C 0.7666(9) 0.5281(11) 0.0254(6) 0.112(8) Uani 1 1 d . U
H36A H 0.7924 0.4897 0.0301 0.168 Uiso 1 1 calc R U
H36B H 0.7680 0.5499 0.0011 0.168 Uiso 1 1 calc R U
H36C H 0.7247 0.5153 0.0223 0.168 Uiso 1 1 calc R U
C37 C 0.7872(7) 0.4859(9) 0.1125(6) 0.093(6) Uani 1 1 d . U
H37A H 0.8138 0.4785 0.1399 0.139 Uiso 1 1 calc R U
H37B H 0.7958 0.4538 0.0946 0.139 Uiso 1 1 calc R U
H37C H 0.7448 0.4823 0.1116 0.139 Uiso 1 1 calc R U
C38 C 0.8287(10) 0.6013(13) 0.1688(6) 0.112(8) Uani 1 1 d . U
H38A H 0.8608 0.6322 0.1818 0.169 Uiso 1 1 calc R U
H38B H 0.8423 0.5577 0.1781 0.169 Uiso 1 1 calc R U
H38C H 0.7921 0.6116 0.1757 0.169 Uiso 1 1 calc R U
C39 C 0.7823(6) 0.7265(7) 0.3377(4) 0.047(3) Uani 1 1 d . .
H39 H 0.7480 0.7537 0.3280 0.057 Uiso 1 1 calc R U
C40 C 0.7817(6) 0.6799(7) 0.3648(4) 0.054(3) Uani 1 1 d . .
H40 H 0.7473 0.6747 0.3736 0.065 Uiso 1 1 calc R U
C41 C 0.8292(6) 0.6421(7) 0.3788(4) 0.056(4) Uani 1 1 d . .
H41 H 0.8285 0.6100 0.3979 0.068 Uiso 1 1 calc R U
C42 C 0.8800(7) 0.6475(7) 0.3665(4) 0.056(3) Uani 1 1 d . .
H42 H 0.9144 0.6206 0.3771 0.067 Uiso 1 1 calc R U
C43 C 0.8783(5) 0.6953(6) 0.3375(3) 0.040(3) Uani 1 1 d . .
C44 C 0.9246(5) 0.7028(6) 0.3205(3) 0.041(3) Uani 1 1 d . .
H44 H 0.9608 0.6782 0.3293 0.050 Uiso 1 1 calc R U
C45 C 0.9591(5) 0.7490(5) 0.2714(3) 0.029(2) Uani 1 1 d . .
C46 C 0.9380(5) 0.7528(5) 0.2291(3) 0.033(2) Uani 1 1 d . .
H46 H 0.8958 0.7557 0.2150 0.040 Uiso 1 1 calc R U
C47 C 0.9803(4) 0.7524(5) 0.2083(3) 0.030(2) Uani 1 1 d . .
H47 H 0.9668 0.7544 0.1799 0.037 Uiso 1 1 calc R U
C48 C 0.8213(7) 0.8774(6) 0.2373(4) 0.055(4) Uani 1 1 d . .
C49 C 0.7687(6) 0.8716(7) 0.2509(4) 0.056(4) Uani 1 1 d . .
C50 C 0.7883(6) 0.8816(6) 0.2931(4) 0.050(3) Uani 1 1 d . .
C51 C 0.8537(7) 0.8928(6) 0.3062(3) 0.051(3) Uani 1 1 d . .
C52 C 0.8720(6) 0.8925(6) 0.2702(4) 0.045(3) Uani 1 1 d . .
C53 C 0.8197(8) 0.8757(7) 0.1947(4) 0.071(5) Uani 1 1 d . .
H53A H 0.8003 0.9149 0.1811 0.106 Uiso 1 1 calc R U
H53B H 0.7966 0.8380 0.1815 0.106 Uiso 1 1 calc R U
H53C H 0.8612 0.8730 0.1935 0.106 Uiso 1 1 calc R U
C54 C 0.7062(8) 0.8590(10) 0.2262(6) 0.097(7) Uani 1 1 d . .
H54A H 0.6880 0.8272 0.2395 0.146 Uiso 1 1 calc R U
H54B H 0.7059 0.8422 0.2001 0.146 Uiso 1 1 calc R U
H54C H 0.6828 0.8991 0.2224 0.146 Uiso 1 1 calc R U
C55 C 0.7482(9) 0.8857(9) 0.3194(5) 0.086(6) Uani 1 1 d . .
H55A H 0.7314 0.9293 0.3180 0.129 Uiso 1 1 calc R U
H55B H 0.7722 0.8761 0.3472 0.129 Uiso 1 1 calc R U
H55C H 0.7150 0.8546 0.3102 0.129 Uiso 1 1 calc R U
C56 C 0.8936(8) 0.9095(8) 0.3482(4) 0.074(5) Uani 1 1 d . .
H56A H 0.9363 0.9033 0.3502 0.111 Uiso 1 1 calc R U
H56B H 0.8835 0.8815 0.3675 0.111 Uiso 1 1 calc R U
H56C H 0.8870 0.9545 0.3540 0.111 Uiso 1 1 calc R U
C57 C 0.9321(8) 0.9093(7) 0.2694(5) 0.075(5) Uani 1 1 d . .
H57A H 0.9413 0.8845 0.2484 0.112 Uiso 1 1 calc R U
H57B H 0.9620 0.8993 0.2954 0.112 Uiso 1 1 calc R U
H57C H 0.9335 0.9554 0.2638 0.112 Uiso 1 1 calc R U
C58 C 0.9176(8) 0.9074(6) 0.0649(5) 0.063(4) Uani 1 1 d . .
C59 C 0.3721(7) 0.6133(7) 0.9686(4) 0.052(3) Uani 1 1 d . .
C60 C 0.8473(10) 0.5526(13) 0.8900(7) 0.118(9) Uani 1 1 d . .
C61 C 0.933(3) 0.501(3) 0.2639(17) 0.31(3) Uani 1 1 d . U
H61A H 0.9545 0.4854 0.2913 0.371 Uiso 1 1 calc R U
H61B H 0.9629 0.5262 0.2555 0.371 Uiso 1 1 calc R U
Cl4 Cl 0.9204(5) 0.4342(7) 0.2349(5) 0.269(7) Uani 1 1 d . U
Cl5 Cl 0.8847(7) 0.5537(8) 0.2696(4) 0.294(8) Uani 1 1 d . U
C62 C 0.1596(6) 0.2036(8) 0.0803(5) 0.112(7) Uani 1 1 d DG U
C63 C 0.1707(5) 0.2102(8) 0.1208(5) 0.078(5) Uani 1 1 d G .
H63 H 0.1782 0.2517 0.1328 0.093 Uiso 1 1 calc R U
C64 C 0.1707(6) 0.1570(10) 0.1440(5) 0.141(11) Uani 1 1 d G .
H64 H 0.1784 0.1617 0.1720 0.169 Uiso 1 1 calc R U
C65 C 0.1598(6) 0.0972(8) 0.1267(6) 0.144(10) Uani 1 1 d G U
H65 H 0.1599 0.0604 0.1427 0.173 Uiso 1 1 calc R U
C66 C 0.1487(5) 0.0905(8) 0.0862(6) 0.098(6) Uani 1 1 d G U
H66 H 0.1412 0.0490 0.0742 0.118 Uiso 1 1 calc R U
C67 C 0.1486(6) 0.1437(10) 0.0630(4) 0.110(7) Uani 1 1 d G U
H67 H 0.1410 0.1391 0.0350 0.132 Uiso 1 1 calc R U
C68 C 0.1559(15) 0.2614(16) 0.0561(12) 0.241(19) Uani 1 1 d D U
H68A H 0.1368 0.2961 0.0666 0.361 Uiso 1 1 calc R U
H68B H 0.1318 0.2523 0.0283 0.361 Uiso 1 1 calc R U
H68C H 0.1969 0.2746 0.0571 0.361 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
N2 Ir1 N1 76.0(3) .
N2 Ir1 C22 163.8(4) .
N1 Ir1 C22 109.1(4) .
N2 Ir1 C20 104.2(4) .
N1 Ir1 C20 158.1(4) .
C22 Ir1 C20 65.2(4) .
N2 Ir1 C23 126.9(4) .
N1 Ir1 C23 96.9(4) .
C22 Ir1 C23 38.5(5) .
C20 Ir1 C23 65.1(5) .
N2 Ir1 C19 99.3(4) .
N1 Ir1 C19 120.0(4) .
C22 Ir1 C19 64.7(5) .
C20 Ir1 C19 38.1(5) .
C23 Ir1 C19 39.1(4) .
N2 Ir1 C21 136.8(4) .
N1 Ir1 C21 147.2(4) .
C22 Ir1 C21 39.7(5) .
C20 Ir1 C21 37.4(5) .
C23 Ir1 C21 64.8(5) .
C19 Ir1 C21 63.2(5) .
N2 Ir1 Cl1 87.5(2) .
N1 Ir1 Cl1 85.7(2) .
C22 Ir1 Cl1 107.9(4) .
C20 Ir1 Cl1 116.2(4) .
C23 Ir1 Cl1 145.1(3) .
C19 Ir1 Cl1 154.3(3) .
C21 Ir1 Cl1 94.9(4) .
N3 Ir2 N4 76.0(3) .
N3 Ir2 C29 164.4(4) .
N4 Ir2 C29 110.8(5) .
N3 Ir2 C31 99.1(4) .
N4 Ir2 C31 127.3(5) .
C29 Ir2 C31 65.4(5) .
N3 Ir2 C30 125.7(6) .
N4 Ir2 C30 100.1(4) .
C29 Ir2 C30 40.6(6) .
C31 Ir2 C30 40.7(6) .
N3 Ir2 C32 108.0(5) .
N4 Ir2 C32 163.7(4) .
C29 Ir2 C32 61.6(6) .
C31 Ir2 C32 37.1(5) .
C30 Ir2 C32 64.5(5) .
N3 Ir2 C33 140.0(6) .
N4 Ir2 C33 143.9(6) .
C29 Ir2 C33 36.0(6) .
C31 Ir2 C33 62.3(6) .
C30 Ir2 C33 64.1(6) .
C32 Ir2 C33 35.9(6) .
N3 Ir2 Cl2 87.1(3) .
N4 Ir2 Cl2 85.5(3) .
C29 Ir2 Cl2 107.2(4) .
C31 Ir2 Cl2 147.2(4) .
C30 Ir2 Cl2 147.2(6) .
C32 Ir2 Cl2 110.3(4) .
C33 Ir2 Cl2 92.4(5) .
N6 Ir3 N5 77.0(3) .
N6 Ir3 C51 111.0(4) .
N5 Ir3 C51 107.3(4) .
N6 Ir3 C48 118.3(5) .
N5 Ir3 C48 164.4(4) .
C51 Ir3 C48 65.5(5) .
N6 Ir3 C50 149.1(5) .
N5 Ir3 C50 100.3(4) .
C51 Ir3 C50 39.6(5) .
C48 Ir3 C50 65.1(5) .
N6 Ir3 C49 157.5(5) .
N5 Ir3 C49 125.5(5) .
C51 Ir3 C49 65.6(5) .
C48 Ir3 C49 39.3(6) .
C50 Ir3 C49 38.3(5) .
N6 Ir3 C52 98.2(4) .
N5 Ir3 C52 142.8(4) .
C51 Ir3 C52 39.5(5) .
C48 Ir3 C52 37.8(5) .
C50 Ir3 C52 65.2(5) .
C49 Ir3 C52 64.6(6) .
N6 Ir3 Cl3 87.5(3) .
N5 Ir3 Cl3 84.5(3) .
C51 Ir3 Cl3 159.7(3) .
C48 Ir3 Cl3 98.8(4) .
C50 Ir3 Cl3 123.2(4) .
C49 Ir3 Cl3 94.1(4) .
C52 Ir3 Cl3 132.5(3) .
C1 N1 C5 120.6(9) .
C1 N1 Ir1 124.2(7) .
C5 N1 Ir1 115.2(7) .
C6 N2 C7 119.0(9) .
C6 N2 Ir1 118.2(7) .
C7 N2 Ir1 122.8(6) .
C13 N3 C10 120.0(9) .
C13 N3 Ir2 117.5(7) .
C10 N3 Ir2 122.5(6) .
C18 N4 C14 117.1(9) .
C18 N4 Ir2 126.4(7) .
C14 N4 Ir2 116.4(7) .
C43 N5 C39 118.4(10) .
C43 N5 Ir3 114.3(7) .
C39 N5 Ir3 127.1(8) .
C44 N6 C45 116.7(8) .
C44 N6 Ir3 115.4(7) .
C45 N6 Ir3 127.9(7) .
O3 S1 O1 115.3(7) .
O3 S1 O2 113.1(7) .
O1 S1 O2 115.3(7) .
O3 S1 C58 102.9(8) .
O1 S1 C58 103.6(6) .
O2 S1 C58 104.6(7) .
O6 S2 O4 118.7(9) .
O6 S2 O5 114.0(13) .
O4 S2 O5 110.8(9) .
O6 S2 C59 104.3(8) .
O4 S2 C59 105.8(7) .
O5 S2 C59 101.1(8) .
O9 S3 O7 119.6(8) .
O9 S3 O8 107.2(11) .
O7 S3 O8 115.0(12) .
O9 S3 C60 106.7(11) .
O7 S3 C60 106.9(8) .
O8 S3 C60 99.1(13) .
N1 C1 C2 119.6(10) .
C3 C2 C1 119.2(10) .
C2 C3 C4 119.5(11) .
C3 C4 C5 120.2(11) .
N1 C5 C4 120.9(10) .
N1 C5 C6 115.9(9) .
C4 C5 C6 123.2(10) .
N2 C6 C5 114.6(10) .
C12 C7 C8 119.9(10) .
C12 C7 N2 120.1(10) .
C8 C7 N2 120.0(9) .
C9 C8 C7 118.4(9) .
C10 C9 C8 121.3(10) .
C9 C10 C11 119.4(9) .
C9 C10 N3 121.8(9) .
C11 C10 N3 118.8(9) .
C12 C11 C10 119.5(10) .
C11 C12 C7 121.3(11) .
N3 C13 C14 115.9(10) .
N4 C14 C15 123.0(10) .
N4 C14 C13 113.9(9) .
C15 C14 C13 122.9(10) .
C14 C15 C16 118.3(11) .
C17 C16 C15 119.1(11) .
C16 C17 C18 119.0(11) .
N4 C18 C17 123.4(11) .
C20 C19 C23 108.7(11) .
C20 C19 C24 127.5(11) .
C23 C19 C24 123.8(11) .
C20 C19 Ir1 70.6(7) .
C23 C19 Ir1 70.3(6) .
C24 C19 Ir1 123.9(7) .
C21 C20 C19 108.6(11) .
C21 C20 C25 126.5(12) .
C19 C20 C25 124.1(12) .
C21 C20 Ir1 71.8(7) .
C19 C20 Ir1 71.3(6) .
C25 C20 Ir1 130.9(9) .
C20 C21 C22 108.6(12) .
C20 C21 C26 127.6(13) .
C22 C21 C26 123.7(13) .
C20 C21 Ir1 70.8(7) .
C22 C21 Ir1 69.3(6) .
C26 C21 Ir1 127.1(10) .
C23 C22 C21 107.0(11) .
C23 C22 C27 125.5(13) .
C21 C22 C27 127.2(13) .
C23 C22 Ir1 71.4(6) .
C21 C22 Ir1 71.0(7) .
C27 C22 Ir1 127.8(10) .
C22 C23 C19 106.9(10) .
C22 C23 C28 128.1(11) .
C19 C23 C28 124.9(12) .
C22 C23 Ir1 70.1(7) .
C19 C23 Ir1 70.6(6) .
C28 C23 Ir1 126.1(8) .
C33 C29 C30 109.2(13) .
C33 C29 C34 122.9(18) .
C30 C29 C34 127.5(17) .
C33 C29 Ir2 74.3(8) .
C30 C29 Ir2 70.0(6) .
C34 C29 Ir2 128.4(10) .
C35 C30 C29 131(2) .
C35 C30 C31 127(2) .
C29 C30 C31 102.1(11) .
C35 C30 Ir2 124.5(11) .
C29 C30 Ir2 69.5(7) .
C31 C30 Ir2 69.6(6) .
C32 C31 C30 107.2(12) .
C32 C31 C36 124.1(16) .
C30 C31 C36 128.6(17) .
C32 C31 Ir2 73.1(7) .
C30 C31 Ir2 69.7(7) .
C36 C31 Ir2 126.3(10) .
C33 C32 C31 110.8(14) .
C33 C32 C37 124.2(16) .
C31 C32 C37 124.7(15) .
C33 C32 Ir2 72.4(8) .
C31 C32 Ir2 69.8(7) .
C37 C32 Ir2 129.6(10) .
C29 C33 C32 110.7(16) .
C29 C33 C38 125.3(19) .
C32 C33 C38 124.0(19) .
C29 C33 Ir2 69.7(8) .
C32 C33 Ir2 71.7(8) .
C38 C33 Ir2 125.7(12) .
N5 C39 C40 122.3(12) .
C41 C40 C39 119.4(12) .
C40 C41 C42 122.2(13) .
C41 C42 C43 116.8(12) .
N5 C43 C44 116.4(10) .
N5 C43 C42 120.9(11) .
C44 C43 C42 122.7(11) .
N6 C44 C43 116.8(9) .
C47 C45 N6 122.0(9) 2_755
C47 C45 C46 120.3(9) 2_755
N6 C45 C46 117.5(9) .
C47 C46 C45 118.8(10) .
C45 C47 C46 120.4(10) 2_755
C52 C48 C49 108.7(11) .
C52 C48 C53 125.8(15) .
C49 C48 C53 125.0(14) .
C52 C48 Ir3 72.0(7) .
C49 C48 Ir3 71.0(7) .
C53 C48 Ir3 128.7(9) .
C50 C49 C48 107.8(12) .
C50 C49 C54 125.3(15) .
C48 C49 C54 126.9(14) .
C50 C49 Ir3 70.8(7) .
C48 C49 Ir3 69.7(7) .
C54 C49 Ir3 125.9(12) .
C49 C50 C51 108.2(11) .
C49 C50 C55 126.3(14) .
C51 C50 C55 125.3(13) .
C49 C50 Ir3 70.9(7) .
C51 C50 Ir3 69.1(6) .
C55 C50 Ir3 129.6(10) .
C52 C51 C50 106.6(11) .
C52 C51 C56 126.2(14) .
C50 C51 C56 126.9(13) .
C52 C51 Ir3 71.6(7) .
C50 C51 Ir3 71.3(7) .
C56 C51 Ir3 127.5(9) .
C48 C52 C57 126.8(13) .
C48 C52 C51 108.6(12) .
C57 C52 C51 124.5(13) .
C48 C52 Ir3 70.3(8) .
C57 C52 Ir3 129.6(10) .
C51 C52 Ir3 68.9(7) .
F1 C58 F3 108.7(12) .
F1 C58 F2 106.2(13) .
F3 C58 F2 106.3(14) .
F1 C58 S1 113.6(11) .
F3 C58 S1 109.9(11) .
F2 C58 S1 111.9(11) .
F6 C59 F5 107.0(13) .
F6 C59 F4 106.2(13) .
F5 C59 F4 104.1(13) .
F6 C59 S2 113.1(12) .
F5 C59 S2 113.2(10) .
F4 C59 S2 112.5(10) .
F7 C60 F8 109.8(19) .
F7 C60 F9 107(2) .
F8 C60 F9 107.4(17) .
F7 C60 S3 115.3(14) .
F8 C60 S3 113.8(19) .
F9 C60 S3 103.1(17) .
Cl5 C61 Cl4 129(4) .
C63 C62 C67 120.0 .
C63 C62 C68 119(2) .
C67 C62 C68 121(2) .
C64 C63 C62 120.0 .
C65 C64 C63 120.0 .
C66 C65 C64 120.0 .
C65 C66 C67 120.0 .
C62 C67 C66 120.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 N2 2.081(9) .
Ir1 N1 2.094(8) .
Ir1 C22 2.151(11) .
Ir1 C20 2.163(11) .
Ir1 C23 2.169(11) .
Ir1 C19 2.172(11) .
Ir1 C21 2.175(11) .
Ir1 Cl1 2.392(3) .
Ir2 N3 2.083(8) .
Ir2 N4 2.086(9) .
Ir2 C29 2.118(11) .
Ir2 C31 2.124(11) .
Ir2 C30 2.125(12) .
Ir2 C32 2.165(12) .
Ir2 C33 2.174(14) .
Ir2 Cl2 2.385(3) .
Ir3 N6 2.080(8) .
Ir3 N5 2.095(9) .
Ir3 C51 2.139(13) .
Ir3 C48 2.152(13) .
Ir3 C50 2.168(11) .
Ir3 C49 2.170(12) .
Ir3 C52 2.174(12) .
Ir3 Cl3 2.382(3) .
N1 C1 1.335(13) .
N1 C5 1.340(13) .
N2 C6 1.294(13) .
N2 C7 1.442(13) .
N3 C13 1.296(13) .
N3 C10 1.430(12) .
N4 C18 1.340(14) .
N4 C14 1.348(13) .
N5 C43 1.352(13) .
N5 C39 1.357(14) .
N6 C44 1.331(14) .
N6 C45 1.406(12) .
S1 O3 1.434(12) .
S1 O1 1.439(10) .
S1 O2 1.446(10) .
S1 C58 1.800(16) .
S2 O6 1.367(14) .
S2 O4 1.389(9) .
S2 O5 1.435(16) .
S2 C59 1.773(15) .
S3 O9 1.362(13) .
S3 O7 1.395(12) .
S3 O8 1.422(16) .
S3 C60 1.77(2) .
F1 C58 1.303(15) .
F2 C58 1.343(19) .
F3 C58 1.337(17) .
F4 C59 1.330(16) .
F5 C59 1.318(17) .
F6 C59 1.286(17) .
F7 C60 1.29(2) .
F8 C60 1.34(3) .
F9 C60 1.40(3) .
C1 C2 1.443(15) .
C2 C3 1.344(18) .
C3 C4 1.375(16) .
C4 C5 1.379(14) .
C5 C6 1.447(14) .
C7 C12 1.362(15) .
C7 C8 1.389(14) .
C8 C9 1.381(13) .
C9 C10 1.355(14) .
C10 C11 1.397(16) .
C11 C12 1.350(15) .
C13 C14 1.456(14) .
C14 C15 1.382(15) .
C15 C16 1.389(16) .
C16 C17 1.371(18) .
C17 C18 1.374(17) .
C19 C20 1.415(17) .
C19 C23 1.454(15) .
C19 C24 1.499(17) .
C20 C21 1.390(18) .
C20 C25 1.511(16) .
C21 C22 1.469(17) .
C21 C26 1.52(2) .
C22 C23 1.425(18) .
C22 C27 1.504(18) .
C23 C28 1.491(18) .
C29 C33 1.33(2) .
C29 C30 1.47(2) .
C29 C34 1.56(2) .
C30 C35 1.42(2) .
C30 C31 1.48(2) .
C31 C32 1.366(19) .
C31 C36 1.48(2) .
C32 C33 1.34(2) .
C32 C37 1.55(2) .
C33 C38 1.53(3) .
C39 C40 1.362(18) .
C40 C41 1.316(18) .
C41 C42 1.385(18) .
C42 C43 1.415(17) .
C43 C44 1.395(15) .
C45 C47 1.365(14) 2_755
C45 C46 1.418(14) .
C46 C47 1.400(14) .
C47 C45 1.364(14) 2_755
C48 C52 1.401(19) .
C48 C49 1.45(2) .
C48 C53 1.490(17) .
C49 C50 1.423(18) .
C49 C54 1.46(2) .
C50 C51 1.46(2) .
C50 C55 1.511(19) .
C51 C52 1.458(17) .
C51 C56 1.518(18) .
C52 C57 1.45(2) .
C61 Cl5 1.63(5) .
C61 Cl4 1.69(5) .
C62 C63 1.373(8) .
C62 C67 1.373(8) .
C62 C68 1.461(18) .
C63 C64 1.373(8) .
C64 C65 1.373(8) .
C65 C66 1.373(8) .
C66 C67 1.373(8) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C5 N1 C1 C2 1.1(15) . .
Ir1 N1 C1 C2 -179.1(8) . .
N1 C1 C2 C3 -2.7(17) . .
C1 C2 C3 C4 2.9(18) . .
C2 C3 C4 C5 -1.7(17) . .
C1 N1 C5 C4 0.1(15) . .
Ir1 N1 C5 C4 -179.7(7) . .
C1 N1 C5 C6 178.0(9) . .
Ir1 N1 C5 C6 -1.8(11) . .
C3 C4 C5 N1 0.1(15) . .
C3 C4 C5 C6 -177.7(10) . .
C7 N2 C6 C5 -178.5(8) . .
Ir1 N2 C6 C5 3.1(11) . .
N1 C5 C6 N2 -0.8(13) . .
C4 C5 C6 N2 177.1(9) . .
C6 N2 C7 C12 125.5(11) . .
Ir1 N2 C7 C12 -56.2(12) . .
C6 N2 C7 C8 -51.9(13) . .
Ir1 N2 C7 C8 126.4(8) . .
C12 C7 C8 C9 2.9(14) . .
N2 C7 C8 C9 -179.7(8) . .
C7 C8 C9 C10 -2.9(14) . .
C8 C9 C10 C11 2.6(15) . .
C8 C9 C10 N3 -178.6(9) . .
C13 N3 C10 C9 -48.8(14) . .
Ir2 N3 C10 C9 130.0(8) . .
C13 N3 C10 C11 130.1(11) . .
Ir2 N3 C10 C11 -51.1(12) . .
C9 C10 C11 C12 -2.1(17) . .
N3 C10 C11 C12 179.0(10) . .
C10 C11 C12 C7 2.1(18) . .
C8 C7 C12 C11 -2.5(17) . .
N2 C7 C12 C11 -179.9(10) . .
C10 N3 C13 C14 -176.4(9) . .
Ir2 N3 C13 C14 4.8(13) . .
C18 N4 C14 C15 -2.8(18) . .
Ir2 N4 C14 C15 -179.9(10) . .
C18 N4 C14 C13 172.5(10) . .
Ir2 N4 C14 C13 -4.6(13) . .
N3 C13 C14 N4 -0.1(15) . .
N3 C13 C14 C15 175.2(11) . .
N4 C14 C15 C16 3(2) . .
C13 C14 C15 C16 -171.6(12) . .
C14 C15 C16 C17 -2(2) . .
C15 C16 C17 C18 0(2) . .
C14 N4 C18 C17 0.9(19) . .
Ir2 N4 C18 C17 177.6(10) . .
C16 C17 C18 N4 1(2) . .
C23 C19 C20 C21 2.3(13) . .
C24 C19 C20 C21 -179.1(11) . .
Ir1 C19 C20 C21 62.5(8) . .
C23 C19 C20 C25 172.5(11) . .
C24 C19 C20 C25 -8.9(18) . .
Ir1 C19 C20 C25 -127.3(12) . .
C23 C19 C20 Ir1 -60.2(7) . .
C24 C19 C20 Ir1 118.4(11) . .
C19 C20 C21 C22 -3.1(13) . .
C25 C20 C21 C22 -173.0(12) . .
Ir1 C20 C21 C22 59.1(8) . .
C19 C20 C21 C26 175.2(13) . .
C25 C20 C21 C26 5(2) . .
Ir1 C20 C21 C26 -122.6(14) . .
C19 C20 C21 Ir1 -62.2(8) . .
C25 C20 C21 Ir1 127.9(13) . .
C20 C21 C22 C23 2.7(13) . .
C26 C21 C22 C23 -175.7(12) . .
Ir1 C21 C22 C23 62.8(8) . .
C20 C21 C22 C27 176.3(13) . .
C26 C21 C22 C27 -2(2) . .
Ir1 C21 C22 C27 -123.6(14) . .
C20 C21 C22 Ir1 -60.1(9) . .
C26 C21 C22 Ir1 121.5(13) . .
C21 C22 C23 C19 -1.3(12) . .
C27 C22 C23 C19 -175.0(12) . .
Ir1 C22 C23 C19 61.3(7) . .
C21 C22 C23 C28 176.7(11) . .
C27 C22 C23 C28 3(2) . .
Ir1 C22 C23 C28 -120.7(11) . .
C21 C22 C23 Ir1 -62.5(8) . .
C27 C22 C23 Ir1 123.7(13) . .
C20 C19 C23 C22 -0.6(12) . .
C24 C19 C23 C22 -179.2(10) . .
Ir1 C19 C23 C22 -61.0(7) . .
C20 C19 C23 C28 -178.6(10) . .
C24 C19 C23 C28 2.7(16) . .
Ir1 C19 C23 C28 121.0(11) . .
C20 C19 C23 Ir1 60.4(8) . .
C24 C19 C23 Ir1 -118.3(10) . .
C33 C29 C30 C35 177.1(16) . .
C34 C29 C30 C35 5(2) . .
Ir2 C29 C30 C35 -118.5(16) . .
C33 C29 C30 C31 -1.9(13) . .
C34 C29 C30 C31 -173.8(13) . .
Ir2 C29 C30 C31 62.6(7) . .
C33 C29 C30 Ir2 -64.4(10) . .
C34 C29 C30 Ir2 123.6(14) . .
C35 C30 C31 C32 -177.5(14) . .
C29 C30 C31 C32 1.5(12) . .
Ir2 C30 C31 C32 64.0(8) . .
C35 C30 C31 C36 -2(2) . .
C29 C30 C31 C36 176.7(14) . .
Ir2 C30 C31 C36 -120.9(14) . .
C35 C30 C31 Ir2 118.5(15) . .
C29 C30 C31 Ir2 -62.5(7) . .
C30 C31 C32 C33 -0.7(14) . .
C36 C31 C32 C33 -176.1(13) . .
Ir2 C31 C32 C33 61.1(10) . .
C30 C31 C32 C37 173.5(12) . .
C36 C31 C32 C37 -2(2) . .
Ir2 C31 C32 C37 -124.8(13) . .
C30 C31 C32 Ir2 -61.7(8) . .
C36 C31 C32 Ir2 122.8(13) . .
C30 C29 C33 C32 1.6(16) . .
C34 C29 C33 C32 174.0(13) . .
Ir2 C29 C33 C32 -60.1(10) . .
C30 C29 C33 C38 -178.3(14) . .
C34 C29 C33 C38 -6(2) . .
Ir2 C29 C33 C38 120.0(16) . .
C30 C29 C33 Ir2 61.7(8) . .
C34 C29 C33 Ir2 -125.9(14) . .
C31 C32 C33 C29 -0.6(17) . .
C37 C32 C33 C29 -174.8(12) . .
Ir2 C32 C33 C29 58.9(10) . .
C31 C32 C33 C38 179.3(14) . .
C37 C32 C33 C38 5(2) . .
Ir2 C32 C33 C38 -121.2(16) . .
C31 C32 C33 Ir2 -59.5(9) . .
C37 C32 C33 Ir2 126.3(13) . .
C43 N5 C39 C40 1.4(18) . .
Ir3 N5 C39 C40 174.9(10) . .
N5 C39 C40 C41 1(2) . .
C39 C40 C41 C42 -1(2) . .
C40 C41 C42 C43 -1(2) . .
C39 N5 C43 C44 175.3(11) . .
Ir3 N5 C43 C44 0.9(14) . .
C39 N5 C43 C42 -3.2(17) . .
Ir3 N5 C43 C42 -177.5(10) . .
C41 C42 C43 N5 3(2) . .
C41 C42 C43 C44 -175.3(13) . .
C45 N6 C44 C43 -173.6(10) . .
Ir3 N6 C44 C43 4.3(14) . .
N5 C43 C44 N6 -3.5(17) . .
C42 C43 C44 N6 174.9(12) . .
C44 N6 C45 C47 -49.3(14) . 2_755
Ir3 N6 C45 C47 133.0(9) . 2_755
C44 N6 C45 C46 135.0(11) . .
Ir3 N6 C45 C46 -42.6(13) . .
C47 C45 C46 C47 7.6(14) 2_755 .
N6 C45 C46 C47 -176.7(9) . .
C45 C46 C47 C45 -0.7(14) . 2_755
C52 C48 C49 C50 -1.6(15) . .
C53 C48 C49 C50 -174.7(12) . .
Ir3 C48 C49 C50 60.8(9) . .
C52 C48 C49 C54 177.3(15) . .
C53 C48 C49 C54 4(2) . .
Ir3 C48 C49 C54 -120.3(16) . .
C52 C48 C49 Ir3 -62.4(9) . .
C53 C48 C49 Ir3 124.5(13) . .
C48 C49 C50 C51 -0.8(15) . .
C54 C49 C50 C51 -179.7(14) . .
Ir3 C49 C50 C51 59.3(9) . .
C48 C49 C50 C55 174.2(13) . .
C54 C49 C50 C55 -5(2) . .
Ir3 C49 C50 C55 -125.6(15) . .
C48 C49 C50 Ir3 -60.1(9) . .
C54 C49 C50 Ir3 121.0(16) . .
C49 C50 C51 C52 2.8(14) . .
C55 C50 C51 C52 -172.3(13) . .
Ir3 C50 C51 C52 63.3(8) . .
C49 C50 C51 C56 176.2(13) . .
C55 C50 C51 C56 1(2) . .
Ir3 C50 C51 C56 -123.3(13) . .
C49 C50 C51 Ir3 -60.4(9) . .
C55 C50 C51 Ir3 124.4(14) . .
C49 C48 C52 C57 -172.9(13) . .
C53 C48 C52 C57 0(2) . .
Ir3 C48 C52 C57 125.3(13) . .
C49 C48 C52 C51 3.4(14) . .
C53 C48 C52 C51 176.4(12) . .
Ir3 C48 C52 C51 -58.4(8) . .
C49 C48 C52 Ir3 61.8(9) . .
C53 C48 C52 Ir3 -125.2(13) . .
C50 C51 C52 C48 -3.9(14) . .
C56 C51 C52 C48 -177.3(12) . .
Ir3 C51 C52 C48 59.2(9) . .
C50 C51 C52 C57 172.6(12) . .
C56 C51 C52 C57 -1(2) . .
Ir3 C51 C52 C57 -124.3(13) . .
C50 C51 C52 Ir3 -63.1(9) . .
C56 C51 C52 Ir3 123.5(13) . .
O3 S1 C58 F1 60.1(13) . .
O1 S1 C58 F1 -179.5(12) . .
O2 S1 C58 F1 -58.3(14) . .
O3 S1 C58 F3 -61.9(12) . .
O1 S1 C58 F3 58.5(12) . .
O2 S1 C58 F3 179.7(11) . .
O3 S1 C58 F2 -179.7(10) . .
O1 S1 C58 F2 -59.3(11) . .
O2 S1 C58 F2 61.8(11) . .
O6 S2 C59 F6 -65.0(16) . .
O4 S2 C59 F6 61.0(14) . .
O5 S2 C59 F6 176.6(14) . .
O6 S2 C59 F5 173.1(13) . .
O4 S2 C59 F5 -60.9(12) . .
O5 S2 C59 F5 54.6(14) . .
O6 S2 C59 F4 55.5(14) . .
O4 S2 C59 F4 -178.6(10) . .
O5 S2 C59 F4 -63.0(14) . .
O9 S3 C60 F7 47(3) . .
O7 S3 C60 F7 176(2) . .
O8 S3 C60 F7 -64(3) . .
O9 S3 C60 F8 175.0(16) . .
O7 S3 C60 F8 -56(2) . .
O8 S3 C60 F8 64(2) . .
O9 S3 C60 F9 -69.0(15) . .
O7 S3 C60 F9 60.0(17) . .
O8 S3 C60 F9 179.8(16) . .
C67 C62 C63 C64 0.0 . .
C68 C62 C63 C64 176.1(18) . .
C62 C63 C64 C65 0.0 . .
C63 C64 C65 C66 0.0 . .
C64 C65 C66 C67 0.0 . .
C63 C62 C67 C66 0.0 . .
C68 C62 C67 C66 -176.0(19) . .
C65 C66 C67 C62 0.0 . .
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
1 0.000 0.000 0.000 41.5 -0.4
2 0.819 0.070 0.233 150.6 33.4
3 0.181 0.070 0.267 150.6 36.3
4 1.000 0.000 0.500 41.4 0.5
5 0.819 -0.070 0.733 150.5 33.8
6 0.181 -0.070 0.767 150.6 34.0
7 0.319 0.430 0.733 150.4 33.9
8 0.681 0.430 0.767 150.6 34.0
9 0.500 0.500 0.500 41.5 0.5
10 0.500 0.500 1.000 41.5 -0.4
11 0.319 0.570 0.233 150.6 33.4
12 0.681 0.570 0.267 150.6 36.3
