#------------------------------------------------------------------------------
#$Date: 2019-11-25 06:58:40 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240301 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/96/4129612.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_4129612
loop_
_publ_author_name
'Zhang, Long'
'Lin, Yue-Jian'
'Li, Zhen-Hua'
'Jin, Guo-Xin'
_publ_section_title
;
 Rational Design of Polynuclear Organometallic Assemblies from a Simple
 Heteromultifunctional Ligand.
;
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13670
_journal_page_last               13678
_journal_paper_doi               10.1021/jacs.5b08826
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C146 H184 F24 Ir8 N16 O40 S8'
_chemical_formula_weight         5053.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 107.799(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.934(3)
_cell_length_b                   19.550(2)
_cell_length_c                   37.420(4)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.29
_cell_volume                     18064(3)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0944
_diffrn_reflns_av_unetI/netI     0.1110
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            104534
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         0.848
_exptl_absorpt_coefficient_mu    6.061
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_description       sheet
_exptl_crystal_F_000             9808
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.010
_platon_squeeze_details
; 
 In asymmetric unit of this data, there were disordered
 anions and solvents (one and a half triflate anions, six
 methanol and one water molecules) which could not be
 restrained properly. Therefore, SQUEEZE algorithm was used
 to omit them. 
;
_refine_diff_density_max         4.881
_refine_diff_density_min         -2.735
_refine_diff_density_rms         0.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2001
_refine_ls_number_reflns         32562
_refine_ls_number_restraints     558
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1325
_refine_ls_R_factor_gt           0.0907
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[σ²(Fo²)+(0.1670P)²] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2405
_refine_ls_wR_factor_ref         0.2673
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21060
_reflns_number_total             32562
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b08826_si_002.cif
_cod_data_source_block           OTf@3a-D2
_cod_original_cell_volume        18064(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4129612
_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   0.195
_shelx_estimated_absorpt_t_max   0.942
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.37905(3) 0.58972(4) 0.78887(2) 0.03098(19) Uani 1 1 d . . . . .
Ir2 Ir 0.56341(3) 0.53215(3) 0.86546(2) 0.02626(18) Uani 1 1 d . . . . .
Ir3 Ir 0.43276(3) 0.24179(3) 0.90214(2) 0.02648(18) Uani 1 1 d . . . . .
Ir4 Ir 0.61962(3) 0.16406(4) 0.95710(2) 0.0425(2) Uani 1 1 d . . . . .
Ir5 Ir 0.68386(3) 0.36466(4) 0.61326(2) 0.03223(19) Uani 1 1 d . . . . .
Ir6 Ir 0.49352(3) 0.29352(3) 0.56665(2) 0.02879(18) Uani 1 1 d . . . . .
Ir7 Ir 0.60079(3) -0.00408(3) 0.66550(2) 0.02717(18) Uani 1 1 d . . . . .
Ir8 Ir 0.40869(3) -0.05784(4) 0.64000(2) 0.0326(2) Uani 1 1 d . . . . .
N1 N 0.5279(5) 0.4384(6) 0.8737(4) 0.021(3) Uani 1 1 d . U . . .
N2 N 0.4693(6) 0.3268(7) 0.8869(4) 0.030(3) Uani 1 1 d . U . . .
N3 N 0.4836(5) 0.5415(6) 0.8348(5) 0.032(4) Uani 1 1 d . U . . .
N4 N 0.5139(5) 0.2212(6) 0.9211(3) 0.016(3) Uani 1 1 d . . . . .
N5 N 0.5220(5) 0.2032(7) 0.5986(3) 0.025(3) Uani 1 1 d . . . . .
N6 N 0.5718(6) 0.0906(8) 0.6397(4) 0.031(4) Uani 1 1 d . . . . .
N7 N 0.5745(5) 0.3104(6) 0.5906(4) 0.020(3) Uani 1 1 d . U . . .
N8 N 0.5192(4) -0.0098(6) 0.6528(3) 0.013(3) Uani 1 1 d . U . . .
N9 N 0.4021(6) 0.5296(7) 0.7484(4) 0.032(4) Uani 1 1 d . . . . .
N10 N 0.4807(5) 0.3366(7) 0.6137(5) 0.031(4) Uani 1 1 d . . . . .
N11 N 0.5815(5) 0.4932(7) 0.8184(4) 0.029(3) Uani 1 1 d . U . . .
N12 N 0.6637(6) 0.3958(7) 0.6610(4) 0.030(3) Uani 1 1 d . . . . .
N13 N 0.4331(7) 0.1897(7) 0.8529(5) 0.039(4) Uani 1 1 d . . . . .
N14 N 0.4143(6) -0.0001(7) 0.6885(4) 0.031(4) Uani 1 1 d . . . . .
N15 N 0.6117(5) 0.1380(7) 0.9010(4) 0.025(3) Uani 1 1 d . U . . .
N16 N 0.6019(5) 0.0344(7) 0.7179(4) 0.025(3) Uani 1 1 d . . . . .
O1 O 0.3968(4) 0.5003(6) 0.8204(3) 0.024(3) Uani 1 1 d . . . . .
O2 O 0.4640(4) 0.5971(5) 0.8127(3) 0.026(3) Uani 1 1 d . . . . .
O3 O 0.6006(5) 0.2603(6) 0.9335(4) 0.039(3) Uani 1 1 d . . . . .
O4 O 0.5347(5) 0.1610(6) 0.9397(3) 0.033(3) Uani 1 1 d . . . . .
O5 O 0.6582(4) 0.2677(5) 0.6243(3) 0.022(2) Uani 1 1 d . . . . .
O6 O 0.5998(4) 0.3700(6) 0.5875(3) 0.027(3) Uani 1 1 d . . . . .
O7 O 0.4347(5) 0.0334(6) 0.6207(4) 0.039(3) Uani 1 1 d . . . . .
O8 O 0.4923(4) -0.0657(5) 0.6624(3) 0.023(2) Uani 1 1 d . . . . .
O9 O 0.3197(11) 0.3547(17) 0.2167(9) 0.187(16) Uani 1 1 d D . . . .
O10 O 0.3000(12) 0.2382(11) 0.2307(7) 0.136(10) Uani 1 1 d . . . . .
O11 O 0.2255(8) 0.3184(11) 0.2078(7) 0.114(8) Uani 1 1 d . U . . .
O12 O 0.6624(9) 0.4984(11) 0.0327(6) 0.095(7) Uani 1 1 d . . . . .
O13 O 0.6273(14) 0.4729(14) 0.0852(8) 0.171(14) Uani 1 1 d D . . . .
O14 O 0.6816(11) 0.3889(12) 0.0663(7) 0.116(8) Uani 1 1 d . . . . .
O15 O 1.0305(11) 0.8935(13) 0.1602(6) 0.154(12) Uani 1 1 d D U . . .
O16 O 1.0381(11) 0.9352(19) 0.1005(10) 0.171(13) Uani 1 1 d . U . . .
O17 O 1.0273(16) 0.8151(16) 0.1138(10) 0.198(16) Uani 1 1 d . . . . .
O18 O 0.7595(9) 0.9080(9) 0.6247(7) 0.109(8) Uani 1 1 d D U . . .
O19 O 0.8185(7) 0.8301(9) 0.6104(8) 0.108(8) Uani 1 1 d D U . . .
O20 O 0.7280(18) 0.828(3) 0.5717(8) 0.26(2) Uani 1 1 d D U . . .
O21 O 0.307(2) 0.277(2) 0.7308(10) 0.27(2) Uani 1 1 d D U . . .
O22 O 0.3346(9) 0.3478(12) 0.7802(8) 0.141(11) Uani 1 1 d D U . . .
O23 O 0.2652(9) 0.2684(13) 0.7797(7) 0.141(11) Uani 1 1 d D U . . .
S1 S 0.2845(5) 0.3058(4) 0.2278(3) 0.104(3) Uani 1 1 d D . . . .
S2 S 0.6476(4) 0.4467(6) 0.0556(3) 0.111(3) Uani 1 1 d D . . . .
S3 S 1.0196(5) 0.8828(6) 0.1203(4) 0.138(5) Uani 1 1 d D U . . .
S4 S 0.7655(4) 0.8421(5) 0.6081(4) 0.108(3) Uani 1 1 d D . . . .
S5 S 0.2885(4) 0.3142(7) 0.7607(4) 0.148(5) Uani 1 1 d D U . . .
F1 F 0.2590(15) 0.294(2) 0.2831(13) 0.262(19) Uani 1 1 d . U . . .
F2 F 0.3418(9) 0.3306(13) 0.2951(5) 0.146(9) Uani 1 1 d . U . . .
F3 F 0.2740(8) 0.3967(12) 0.2749(6) 0.122(7) Uani 1 1 d D U . . .
F4 F 0.5482(9) 0.4619(15) 0.0212(7) 0.151(10) Uani 1 1 d . . . . .
F5 F 0.5908(8) 0.3818(11) -0.0019(6) 0.121(7) Uani 1 1 d . . . . .
F6 F 0.5666(7) 0.3659(12) 0.0488(6) 0.124(8) Uani 1 1 d . . . . .
F7 F 0.9275(14) 0.9514(13) 0.1064(11) 0.221(16) Uani 1 1 d D . . . .
F8 F 0.9153(13) 0.8473(15) 0.1138(10) 0.194(13) Uani 1 1 d D . . . .
F9 F 0.9326(17) 0.872(2) 0.0613(9) 0.240(16) Uani 1 1 d D U . . .
F10 F 0.7465(9) 0.7208(10) 0.6272(8) 0.137(9) Uani 1 1 d . U . . .
F11 F 0.7821(13) 0.7925(18) 0.6701(8) 0.224(15) Uani 1 1 d D U . . .
F12 F 0.6926(7) 0.7921(8) 0.6346(6) 0.107(7) Uani 1 1 d . . . . .
F13 F 0.2144(11) 0.3118(15) 0.7021(8) 0.201(13) Uani 1 1 d D U . . .
F14 F 0.2160(17) 0.390(2) 0.7526(11) 0.254(17) Uani 1 1 d D U . . .
F15 F 0.2607(10) 0.3996(16) 0.7074(8) 0.196(13) Uani 1 1 d D U . . .
S6 S 0.0044(4) 0.2983(5) 0.2213(3) 0.065(4) Uani 0.63(3) 1 d D . P A 1
O24 O 0.0164(13) 0.317(2) 0.2595(8) 0.210(15) Uani 0.63(3) 1 d D U P A 1
O25 O 0.0170(12) 0.3508(17) 0.2026(10) 0.191(13) Uani 0.63(3) 1 d . U P A 1
O26 O -0.0391(9) 0.2678(15) 0.2184(9) 0.155(10) Uani 0.63(3) 1 d . U P A 1
C138 C 0.0541(6) 0.2422(7) 0.2195(4) 0.074(6) Uani 0.63(3) 1 d D . P A 1
F16 F 0.0591(13) 0.2394(19) 0.1842(8) 0.198(13) Uani 0.63(3) 1 d . U P A 1
F17 F 0.0997(11) 0.2481(15) 0.2472(9) 0.211(15) Uani 0.63(3) 1 d D U P A 1
F18 F 0.0415(13) 0.1768(14) 0.2269(11) 0.206(14) Uani 0.63(3) 1 d . U P A 1
C238 C 0.0044(4) 0.2983(5) 0.2213(3) 0.065(4) Uani 0.37(3) 1 d . . P A 2
F16' F 0.0164(13) 0.317(2) 0.2595(8) 0.210(15) Uani 0.37(3) 1 d . . P A 2
F17' F 0.0170(12) 0.3508(17) 0.2026(10) 0.191(13) Uani 0.37(3) 1 d . . P A 2
F18' F -0.0391(9) 0.2678(15) 0.2184(9) 0.155(10) Uani 0.37(3) 1 d . . P A 2
S6' S 0.0541(6) 0.2422(7) 0.2195(4) 0.074(6) Uani 0.37(3) 1 d . . P A 2
O24' O 0.0591(13) 0.2394(19) 0.1842(8) 0.198(13) Uani 0.37(3) 1 d . . P A 2
O25' O 0.0997(11) 0.2481(15) 0.2472(9) 0.211(15) Uani 0.37(3) 1 d . . P A 2
O26' O 0.0415(13) 0.1768(14) 0.2269(11) 0.206(14) Uani 0.37(3) 1 d . . P A 2
C1 C 0.4742(6) 0.4352(7) 0.8586(5) 0.021(4) Uani 1 1 d . U . . .
C2 C 0.4444(7) 0.3798(8) 0.8640(5) 0.026(4) Uani 1 1 d . . . . .
H2 H 0.4065 0.3783 0.8518 0.031 Uiso 1 1 calc R U . . .
C3 C 0.5232(7) 0.3279(9) 0.8992(5) 0.026(4) Uani 1 1 d . . . . .
C4 C 0.5537(7) 0.3826(9) 0.8929(4) 0.024(4) Uani 1 1 d . . . . .
H4 H 0.5921 0.3811 0.9019 0.029 Uiso 1 1 calc R U . . .
C5 C 0.4488(6) 0.4955(8) 0.8357(5) 0.023(4) Uani 1 1 d . U . . .
C6 C 0.5491(6) 0.2673(9) 0.9196(5) 0.025(4) Uani 1 1 d . U . . .
C7 C 0.5752(6) 0.2021(8) 0.6145(5) 0.027(4) Uani 1 1 d . . . . .
C8 C 0.6025(7) 0.1466(7) 0.6367(5) 0.026(4) Uani 1 1 d . U . . .
H8 H 0.6404 0.1479 0.6490 0.031 Uiso 1 1 calc R U . . .
C9 C 0.5183(6) 0.0968(8) 0.6251(5) 0.019(3) Uani 1 1 d . U . . .
C10 C 0.4933(8) 0.1500(9) 0.6041(5) 0.031(4) Uani 1 1 d . . . . .
H10 H 0.4550 0.1497 0.5932 0.037 Uiso 1 1 calc R U . . .
C11 C 0.6064(6) 0.2640(9) 0.6115(5) 0.028(4) Uani 1 1 d . . . . .
C12 C 0.4874(7) 0.0362(8) 0.6325(6) 0.031(4) Uani 1 1 d . . . . .
C13 C 0.4289(7) 0.5576(10) 0.7266(6) 0.034(5) Uani 1 1 d . . . . .
H13 H 0.4383 0.6047 0.7295 0.041 Uiso 1 1 calc R U . . .
C14 C 0.4425(7) 0.5217(9) 0.7014(6) 0.036(5) Uani 1 1 d . . . . .
H14 H 0.4622 0.5434 0.6870 0.043 Uiso 1 1 calc R U . . .
C15 C 0.4291(6) 0.4526(8) 0.6951(5) 0.025(4) Uani 1 1 d . . . . .
C16 C 0.3986(8) 0.4276(9) 0.7154(5) 0.038(5) Uani 1 1 d . . . . .
H16 H 0.3855 0.3821 0.7107 0.046 Uiso 1 1 calc R U . . .
C17 C 0.3857(8) 0.4642(11) 0.7426(6) 0.046(5) Uani 1 1 d . . . . .
H17 H 0.3655 0.4438 0.7571 0.055 Uiso 1 1 calc R U . . .
C18 C 0.5045(8) 0.3990(9) 0.6282(6) 0.041(5) Uani 1 1 d . . . . .
H18 H 0.5329 0.4162 0.6197 0.050 Uiso 1 1 calc R U . . .
C19 C 0.4895(7) 0.4360(10) 0.6535(5) 0.035(5) Uani 1 1 d . . . . .
H19 H 0.5070 0.4781 0.6621 0.042 Uiso 1 1 calc R U . . .
C20 C 0.4478(7) 0.4127(9) 0.6673(6) 0.033(4) Uani 1 1 d . . . . .
C21 C 0.4239(7) 0.3496(9) 0.6531(6) 0.040(5) Uani 1 1 d . . . . .
H21 H 0.3953 0.3318 0.6613 0.047 Uiso 1 1 calc R U . . .
C22 C 0.4413(7) 0.3147(9) 0.6282(5) 0.033(4) Uani 1 1 d . . . . .
H22 H 0.4251 0.2715 0.6201 0.039 Uiso 1 1 calc R U . . .
C23 C 0.6123(8) 0.4408(9) 0.8210(6) 0.038(5) Uani 1 1 d . . . . .
H23 H 0.6232 0.4153 0.8437 0.046 Uiso 1 1 calc R U . . .
C24 C 0.6309(8) 0.4201(9) 0.7894(5) 0.033(4) Uani 1 1 d . . . . .
H24 H 0.6533 0.3809 0.7916 0.040 Uiso 1 1 calc R U . . .
C25 C 0.6159(7) 0.4570(9) 0.7565(6) 0.035(4) Uani 1 1 d . . . . .
C26 C 0.5814(7) 0.5115(10) 0.7554(5) 0.033(4) Uani 1 1 d . . . . .
H26 H 0.5697 0.5386 0.7333 0.040 Uiso 1 1 calc R U . . .
C27 C 0.5644(9) 0.5266(11) 0.7841(6) 0.051(6) Uani 1 1 d . . . . .
H27 H 0.5389 0.5627 0.7812 0.061 Uiso 1 1 calc R U . . .
C28 C 0.6747(8) 0.3578(10) 0.6935(7) 0.047(6) Uani 1 1 d . . . . .
H28 H 0.6937 0.3160 0.6944 0.056 Uiso 1 1 calc R U . . .
C29 C 0.6615(7) 0.3744(10) 0.7224(5) 0.035(4) Uani 1 1 d . . . . .
H29 H 0.6701 0.3441 0.7432 0.042 Uiso 1 1 calc R U . . .
C30 C 0.6341(7) 0.4370(9) 0.7246(5) 0.033(4) Uani 1 1 d . . . . .
C31 C 0.6230(7) 0.4780(9) 0.6939(5) 0.032(4) Uani 1 1 d . . . . .
H31 H 0.6053 0.5206 0.6935 0.039 Uiso 1 1 calc R U . . .
C32 C 0.6388(7) 0.4553(8) 0.6618(5) 0.030(4) Uani 1 1 d . . . . .
H32 H 0.6310 0.4842 0.6404 0.036 Uiso 1 1 calc R U . . .
C33 C 0.4062(8) 0.2123(11) 0.8192(6) 0.047(6) Uani 1 1 d . . . . .
H33 H 0.3890 0.2556 0.8175 0.056 Uiso 1 1 calc R U . . .
C34 C 0.4011(8) 0.1769(10) 0.7855(5) 0.040(5) Uani 1 1 d . . . . .
H34 H 0.3839 0.1981 0.7620 0.047 Uiso 1 1 calc R U . . .
C35 C 0.4206(8) 0.1135(9) 0.7867(5) 0.034(5) Uani 1 1 d . . . . .
C36 C 0.4507(9) 0.0876(11) 0.8231(7) 0.058(7) Uani 1 1 d . . . . .
H36 H 0.4681 0.0443 0.8255 0.070 Uiso 1 1 calc R U . . .
C37 C 0.4539(8) 0.1268(11) 0.8542(6) 0.049(6) Uani 1 1 d . . . . .
H37 H 0.4720 0.1080 0.8782 0.059 Uiso 1 1 calc R U . . .
C38 C 0.4353(8) -0.0280(10) 0.7238(6) 0.041(5) Uani 1 1 d . . . . .
H38 H 0.4508 -0.0724 0.7264 0.050 Uiso 1 1 calc R U . . .
C39 C 0.4345(11) 0.0056(10) 0.7539(7) 0.058(7) Uani 1 1 d . . . . .
H39 H 0.4474 -0.0167 0.7775 0.069 Uiso 1 1 calc R U . . .
C40 C 0.4153(6) 0.0731(9) 0.7528(5) 0.027(4) Uani 1 1 d . . . . .
C41 C 0.3948(8) 0.0997(10) 0.7194(6) 0.041(5) Uani 1 1 d . . . . .
H41 H 0.3799 0.1444 0.7174 0.049 Uiso 1 1 calc R U . . .
C42 C 0.3938(8) 0.0639(9) 0.6853(7) 0.048(6) Uani 1 1 d . . . . .
H42 H 0.3792 0.0849 0.6615 0.058 Uiso 1 1 calc R U . . .
C43 C 0.6312(9) 0.1758(11) 0.8782(6) 0.048(6) Uani 1 1 d . . . . .
H43 H 0.6466 0.2189 0.8873 0.058 Uiso 1 1 calc R U . . .
C44 C 0.6308(10) 0.1580(12) 0.8438(9) 0.070(8) Uani 1 1 d . . . . .
H44 H 0.6440 0.1885 0.8289 0.083 Uiso 1 1 calc R U . . .
C45 C 0.6105(7) 0.0930(10) 0.8298(5) 0.034(4) Uani 1 1 d . . . . .
C46 C 0.5920(9) 0.0511(11) 0.8525(7) 0.051(6) Uani 1 1 d . . . . .
H46 H 0.5792 0.0063 0.8449 0.061 Uiso 1 1 calc R U . . .
C47 C 0.5927(9) 0.0757(10) 0.8852(7) 0.048(6) Uani 1 1 d . . . . .
H47 H 0.5782 0.0466 0.9001 0.058 Uiso 1 1 calc R U . . .
C48 C 0.5736(9) 0.0043(10) 0.7384(5) 0.045(5) Uani 1 1 d . . . . .
H48 H 0.5485 -0.0302 0.7265 0.054 Uiso 1 1 calc R U . . .
C49 C 0.5779(8) 0.0191(10) 0.7744(6) 0.043(5) Uani 1 1 d . . . . .
H49 H 0.5589 -0.0073 0.7876 0.051 Uiso 1 1 calc R U . . .
C50 C 0.6092(7) 0.0711(8) 0.7914(5) 0.030(4) Uani 1 1 d . . . . .
C51 C 0.6372(8) 0.1045(9) 0.7721(5) 0.031(4) Uani 1 1 d . . . . .
H51 H 0.6596 0.1421 0.7834 0.037 Uiso 1 1 calc R U . . .
C52 C 0.6338(7) 0.0844(9) 0.7354(5) 0.030(4) Uani 1 1 d . . . . .
H52 H 0.6552 0.1077 0.7227 0.036 Uiso 1 1 calc R U . . .
C53 C 0.3469(8) 0.6661(11) 0.8177(6) 0.044(5) Uani 1 1 d . . . . .
C54 C 0.3608(7) 0.6982(9) 0.7865(6) 0.038(5) Uani 1 1 d . U . . .
C55 C 0.3302(8) 0.6639(11) 0.7529(6) 0.045(5) Uani 1 1 d . U . . .
C56 C 0.2947(7) 0.6107(11) 0.7609(6) 0.042(5) Uani 1 1 d . U . . .
C57 C 0.3052(8) 0.6155(12) 0.8006(6) 0.045(5) Uani 1 1 d . . . . .
C58 C 0.3661(13) 0.6917(15) 0.8563(9) 0.102(12) Uani 1 1 d . . . . .
H58A H 0.4031 0.7090 0.8616 0.153 Uiso 1 1 calc R U . . .
H58B H 0.3656 0.6544 0.8737 0.153 Uiso 1 1 calc R U . . .
H58C H 0.3423 0.7287 0.8594 0.153 Uiso 1 1 calc R U . . .
C59 C 0.4028(10) 0.7509(14) 0.7861(10) 0.088(10) Uani 1 1 d . . . . .
H59A H 0.4057 0.7549 0.7607 0.132 Uiso 1 1 calc R U . . .
H59B H 0.4379 0.7370 0.8035 0.132 Uiso 1 1 calc R U . . .
H59C H 0.3923 0.7952 0.7940 0.132 Uiso 1 1 calc R U . . .
C60 C 0.3310(10) 0.6778(12) 0.7108(7) 0.066(7) Uani 1 1 d . . . . .
H60A H 0.3006 0.7074 0.6979 0.099 Uiso 1 1 calc R U . . .
H60B H 0.3280 0.6342 0.6974 0.099 Uiso 1 1 calc R U . . .
H60C H 0.3651 0.7002 0.7115 0.099 Uiso 1 1 calc R U . . .
C61 C 0.2545(9) 0.5708(13) 0.7332(7) 0.059(6) Uani 1 1 d . . . . .
H61A H 0.2540 0.5240 0.7425 0.088 Uiso 1 1 calc R U . . .
H61B H 0.2636 0.5698 0.7097 0.088 Uiso 1 1 calc R U . . .
H61C H 0.2187 0.5916 0.7288 0.088 Uiso 1 1 calc R U . . .
C62 C 0.2795(12) 0.5770(17) 0.8218(8) 0.085(9) Uani 1 1 d . . . . .
H62A H 0.2403 0.5772 0.8094 0.128 Uiso 1 1 calc R U . . .
H62B H 0.2874 0.5970 0.8469 0.128 Uiso 1 1 calc R U . . .
H62C H 0.2929 0.5298 0.8239 0.128 Uiso 1 1 calc R U . . .
C63 C 0.6337(8) 0.5457(9) 0.9139(6) 0.037(5) Uani 1 1 d . . . . .
C64 C 0.6413(7) 0.5846(11) 0.8852(7) 0.049(6) Uani 1 1 d . U . . .
C65 C 0.5959(7) 0.6339(9) 0.8727(6) 0.039(5) Uani 1 1 d D U . . .
C66 C 0.5650(6) 0.6257(11) 0.8987(5) 0.037(5) Uani 1 1 d D . . . .
C67 C 0.5851(9) 0.5708(11) 0.9211(5) 0.043(5) Uani 1 1 d . . . . .
C68 C 0.6738(8) 0.4914(11) 0.9390(6) 0.046(5) Uani 1 1 d . . . . .
H68A H 0.6956 0.4708 0.9245 0.069 Uiso 1 1 calc R U . . .
H68B H 0.6530 0.4557 0.9468 0.069 Uiso 1 1 calc R U . . .
H68C H 0.6978 0.5141 0.9613 0.069 Uiso 1 1 calc R U . . .
C69 C 0.6864(8) 0.5773(11) 0.8701(6) 0.050(6) Uani 1 1 d . . . . .
H69A H 0.7088 0.5384 0.8822 0.075 Uiso 1 1 calc R U . . .
H69B H 0.7082 0.6192 0.8750 0.075 Uiso 1 1 calc R U . . .
H69C H 0.6725 0.5694 0.8430 0.075 Uiso 1 1 calc R U . . .
C70 C 0.5899(10) 0.6853(10) 0.8418(7) 0.058(6) Uani 1 1 d . U . . .
H70A H 0.5530 0.6832 0.8244 0.087 Uiso 1 1 calc R U . . .
H70B H 0.6159 0.6749 0.8283 0.087 Uiso 1 1 calc R U . . .
H70C H 0.5969 0.7313 0.8526 0.087 Uiso 1 1 calc R U . . .
C71 C 0.5153(11) 0.6668(13) 0.8979(8) 0.076(8) Uani 1 1 d . U . . .
H71A H 0.4906 0.6383 0.9067 0.113 Uiso 1 1 calc R U . . .
H71B H 0.4971 0.6819 0.8721 0.113 Uiso 1 1 calc R U . . .
H71C H 0.5261 0.7068 0.9142 0.113 Uiso 1 1 calc R U . . .
C72 C 0.5635(10) 0.5449(15) 0.9537(7) 0.068(7) Uani 1 1 d . U . . .
H72A H 0.5930 0.5456 0.9774 0.103 Uiso 1 1 calc R U . . .
H72B H 0.5498 0.4981 0.9483 0.103 Uiso 1 1 calc R U . . .
H72C H 0.5342 0.5749 0.9556 0.103 Uiso 1 1 calc R U . . .
C73 C 0.3533(8) 0.2065(11) 0.9002(6) 0.043(5) Uani 1 1 d . U . . .
C74 C 0.3922(8) 0.1796(11) 0.9319(6) 0.045(5) Uani 1 1 d . U . . .
C75 C 0.4169(10) 0.2324(14) 0.9555(7) 0.061(6) Uani 1 1 d . U . . .
C76 C 0.3937(9) 0.2940(11) 0.9376(6) 0.044(5) Uani 1 1 d . U . . .
C77 C 0.3536(9) 0.2822(15) 0.9043(7) 0.065(7) Uani 1 1 d . . . . .
C78 C 0.3144(12) 0.171(2) 0.8662(12) 0.133(14) Uani 1 1 d . U . . .
H78A H 0.3351 0.1443 0.8533 0.199 Uiso 1 1 calc R U . . .
H78B H 0.2932 0.2061 0.8490 0.199 Uiso 1 1 calc R U . . .
H78C H 0.2900 0.1414 0.8745 0.199 Uiso 1 1 calc R U . . .
C79 C 0.4027(14) 0.1033(18) 0.9412(10) 0.116(13) Uani 1 1 d . U . . .
H79A H 0.3733 0.0846 0.9496 0.174 Uiso 1 1 calc R U . . .
H79B H 0.4372 0.0980 0.9612 0.174 Uiso 1 1 calc R U . . .
H79C H 0.4043 0.0787 0.9188 0.174 Uiso 1 1 calc R U . . .
C80 C 0.4613(12) 0.2229(19) 0.9923(8) 0.101(11) Uani 1 1 d . U . . .
H80A H 0.4545 0.2530 1.0113 0.151 Uiso 1 1 calc R U . . .
H80B H 0.4963 0.2344 0.9890 0.151 Uiso 1 1 calc R U . . .
H80C H 0.4618 0.1752 1.0004 0.151 Uiso 1 1 calc R U . . .
C81 C 0.4074(14) 0.3683(17) 0.9511(9) 0.103(11) Uani 1 1 d . U . . .
H81A H 0.3839 0.3999 0.9329 0.154 Uiso 1 1 calc R U . . .
H81B H 0.4453 0.3780 0.9534 0.154 Uiso 1 1 calc R U . . .
H81C H 0.4015 0.3743 0.9756 0.154 Uiso 1 1 calc R U . . .
C82 C 0.3153(11) 0.3310(16) 0.8742(10) 0.100(11) Uani 1 1 d . U . . .
H82A H 0.2894 0.3528 0.8849 0.150 Uiso 1 1 calc R U . . .
H82B H 0.2957 0.3043 0.8520 0.150 Uiso 1 1 calc R U . . .
H82C H 0.3371 0.3662 0.8669 0.150 Uiso 1 1 calc R U . . .
C83 C 0.6897(9) 0.1910(13) 1.0022(6) 0.055(6) Uani 1 1 d . U . . .
C84 C 0.6456(13) 0.1718(14) 1.0168(8) 0.080(8) Uani 1 1 d . U . . .
C85 C 0.6353(12) 0.1030(14) 1.0068(9) 0.080(8) Uani 1 1 d . U . . .
C86 C 0.6668(12) 0.0787(14) 0.9838(8) 0.076(8) Uani 1 1 d . U . . .
C87 C 0.7006(9) 0.1342(17) 0.9816(8) 0.078(9) Uani 1 1 d . . . . .
C88 C 0.7132(11) 0.2654(19) 1.0034(8) 0.096(11) Uani 1 1 d . . . . .
H88A H 0.6862 0.2950 0.9863 0.143 Uiso 1 1 calc R U . . .
H88B H 0.7460 0.2642 0.9957 0.143 Uiso 1 1 calc R U . . .
H88C H 0.7220 0.2834 1.0290 0.143 Uiso 1 1 calc R U . . .
C89 C 0.6224(12) 0.2162(14) 1.0421(7) 0.073(8) Uani 1 1 d . U . . .
H89A H 0.5852 0.2294 1.0283 0.110 Uiso 1 1 calc R U . . .
H89B H 0.6446 0.2574 1.0496 0.110 Uiso 1 1 calc R U . . .
H89C H 0.6225 0.1902 1.0645 0.110 Uiso 1 1 calc R U . . .
C90 C 0.5845(16) 0.067(2) 1.0180(11) 0.133(14) Uani 1 1 d . U . . .
H90A H 0.5547 0.1003 1.0137 0.199 Uiso 1 1 calc R U . . .
H90B H 0.5967 0.0541 1.0445 0.199 Uiso 1 1 calc R U . . .
H90C H 0.5720 0.0268 1.0024 0.199 Uiso 1 1 calc R U . . .
C91 C 0.6752(12) 0.0067(13) 0.9673(8) 0.085(9) Uani 1 1 d . U . . .
H91A H 0.7052 -0.0173 0.9853 0.127 Uiso 1 1 calc R U . . .
H91B H 0.6835 0.0132 0.9437 0.127 Uiso 1 1 calc R U . . .
H91C H 0.6420 -0.0205 0.9626 0.127 Uiso 1 1 calc R U . . .
C92 C 0.7445(12) 0.1385(17) 0.9611(9) 0.101(11) Uani 1 1 d . U . . .
H92A H 0.7794 0.1509 0.9791 0.151 Uiso 1 1 calc R U . . .
H92B H 0.7339 0.1733 0.9413 0.151 Uiso 1 1 calc R U . . .
H92C H 0.7476 0.0940 0.9499 0.151 Uiso 1 1 calc R U . . .
C93 C 0.7202(9) 0.3526(14) 0.5698(7) 0.059(6) Uani 1 1 d . U . . .
C94 C 0.7076(8) 0.4273(11) 0.5755(5) 0.045(5) Uani 1 1 d D U . . .
C95 C 0.7396(8) 0.4438(11) 0.6111(5) 0.046(5) Uani 1 1 d D U . . .
C96 C 0.7679(7) 0.3835(10) 0.6297(5) 0.035(4) Uani 1 1 d D U . . .
C97 C 0.7592(8) 0.3323(13) 0.6040(6) 0.061(7) Uani 1 1 d D . . . .
C98 C 0.6978(15) 0.318(2) 0.5309(8) 0.133(16) Uani 1 1 d . . . . .
H98A H 0.7265 0.3151 0.5189 0.200 Uiso 1 1 calc R U . . .
H98B H 0.6674 0.3442 0.5150 0.200 Uiso 1 1 calc R U . . .
H98C H 0.6856 0.2712 0.5342 0.200 Uiso 1 1 calc R U . . .
C99 C 0.6715(11) 0.4713(14) 0.5432(8) 0.092(10) Uani 1 1 d D . . . .
H99A H 0.6585 0.5113 0.5537 0.138 Uiso 1 1 calc R U . . .
H99B H 0.6406 0.4441 0.5285 0.138 Uiso 1 1 calc R U . . .
H99C H 0.6927 0.4864 0.5270 0.138 Uiso 1 1 calc R U . . .
C100 C 0.7433(14) 0.5136(14) 0.6248(11) 0.105(11) Uani 1 1 d . U . . .
H10A H 0.7805 0.5303 0.6295 0.158 Uiso 1 1 calc R U . . .
H10B H 0.7336 0.5151 0.6481 0.158 Uiso 1 1 calc R U . . .
H10C H 0.7184 0.5427 0.6059 0.158 Uiso 1 1 calc R U . . .
C101 C 0.8094(10) 0.3805(17) 0.6671(8) 0.095(11) Uani 1 1 d . U . . .
H10D H 0.8082 0.3356 0.6784 0.143 Uiso 1 1 calc R U . . .
H10E H 0.8022 0.4163 0.6833 0.143 Uiso 1 1 calc R U . . .
H10F H 0.8454 0.3876 0.6643 0.143 Uiso 1 1 calc R U . . .
C102 C 0.7774(10) 0.2578(16) 0.6117(8) 0.085(10) Uani 1 1 d . . . . .
H10G H 0.7830 0.2471 0.6382 0.128 Uiso 1 1 calc R U . . .
H10H H 0.8114 0.2509 0.6058 0.128 Uiso 1 1 calc R U . . .
H10I H 0.7495 0.2275 0.5959 0.128 Uiso 1 1 calc R U . . .
C103 C 0.4128(9) 0.2968(18) 0.5286(9) 0.086(10) Uani 1 1 d . U . . .
C104 C 0.4388(10) 0.3648(11) 0.5295(7) 0.057(6) Uani 1 1 d . U . . .
C105 C 0.4821(8) 0.3503(10) 0.5158(5) 0.033(4) Uani 1 1 d . . . . .
C106 C 0.4853(10) 0.2792(12) 0.5088(5) 0.055(6) Uani 1 1 d D U . . .
C107 C 0.4426(12) 0.2494(13) 0.5156(7) 0.069(7) Uani 1 1 d . U . . .
C108 C 0.3589(11) 0.291(2) 0.5383(10) 0.125(13) Uani 1 1 d . U . . .
H10J H 0.3322 0.2661 0.5183 0.188 Uiso 1 1 calc R U . . .
H10K H 0.3451 0.3372 0.5405 0.188 Uiso 1 1 calc R U . . .
H10L H 0.3653 0.2668 0.5621 0.188 Uiso 1 1 calc R U . . .
C109 C 0.4205(14) 0.4281(14) 0.5412(10) 0.114(13) Uani 1 1 d . U . . .
H10M H 0.4519 0.4553 0.5551 0.172 Uiso 1 1 calc R U . . .
H10N H 0.3979 0.4183 0.5573 0.172 Uiso 1 1 calc R U . . .
H10O H 0.3993 0.4536 0.5190 0.172 Uiso 1 1 calc R U . . .
C110 C 0.5206(12) 0.4059(15) 0.5084(7) 0.078(9) Uani 1 1 d . . . . .
H11A H 0.5039 0.4265 0.4837 0.117 Uiso 1 1 calc R U . . .
H11B H 0.5551 0.3848 0.5091 0.117 Uiso 1 1 calc R U . . .
H11C H 0.5269 0.4413 0.5278 0.117 Uiso 1 1 calc R U . . .
C111 C 0.5258(15) 0.2470(19) 0.4916(10) 0.130(15) Uani 1 1 d D . . . .
H11D H 0.5140 0.2006 0.4830 0.195 Uiso 1 1 calc R U . . .
H11E H 0.5616 0.2451 0.5105 0.195 Uiso 1 1 calc R U . . .
H11F H 0.5278 0.2747 0.4702 0.195 Uiso 1 1 calc R U . . .
C112 C 0.4276(15) 0.1736(17) 0.5081(10) 0.115(12) Uani 1 1 d . U . . .
H11G H 0.4154 0.1652 0.4810 0.173 Uiso 1 1 calc R U . . .
H11H H 0.3984 0.1621 0.5186 0.173 Uiso 1 1 calc R U . . .
H11I H 0.4593 0.1452 0.5200 0.173 Uiso 1 1 calc R U . . .
C113 C 0.6841(8) -0.0242(11) 0.6706(6) 0.045(5) Uani 1 1 d . U . . .
C114 C 0.6679(7) -0.0757(9) 0.6924(5) 0.029(4) Uani 1 1 d . U . . .
C115 C 0.6231(7) -0.1087(9) 0.6647(5) 0.030(4) Uani 1 1 d . U . . .
C116 C 0.6156(8) -0.0837(10) 0.6303(5) 0.038(5) Uani 1 1 d . U . . .
C117 C 0.6528(8) -0.0291(10) 0.6323(6) 0.039(5) Uani 1 1 d . U . . .
C118 C 0.7352(9) 0.0230(12) 0.6878(9) 0.070(8) Uani 1 1 d . U . . .
H11J H 0.7673 0.0011 0.6844 0.106 Uiso 1 1 calc R U . . .
H11K H 0.7405 0.0297 0.7146 0.106 Uiso 1 1 calc R U . . .
H11L H 0.7293 0.0673 0.6750 0.106 Uiso 1 1 calc R U . . .
C119 C 0.6914(9) -0.0873(13) 0.7343(7) 0.069(7) Uani 1 1 d . U . . .
H11M H 0.6620 -0.0964 0.7451 0.104 Uiso 1 1 calc R U . . .
H11N H 0.7114 -0.0465 0.7461 0.104 Uiso 1 1 calc R U . . .
H11O H 0.7161 -0.1266 0.7389 0.104 Uiso 1 1 calc R U . . .
C120 C 0.5946(13) -0.1679(14) 0.6777(10) 0.095(11) Uani 1 1 d . . . . .
H12A H 0.5582 -0.1535 0.6773 0.142 Uiso 1 1 calc R U . . .
H12B H 0.6155 -0.1810 0.7033 0.142 Uiso 1 1 calc R U . . .
H12C H 0.5919 -0.2070 0.6609 0.142 Uiso 1 1 calc R U . . .
C121 C 0.5784(10) -0.1096(14) 0.5940(8) 0.081(9) Uani 1 1 d . . . . .
H12D H 0.5849 -0.1585 0.5915 0.121 Uiso 1 1 calc R U . . .
H12E H 0.5850 -0.0846 0.5731 0.121 Uiso 1 1 calc R U . . .
H12F H 0.5407 -0.1027 0.5935 0.121 Uiso 1 1 calc R U . . .
C122 C 0.6603(13) 0.0131(15) 0.6009(8) 0.088(10) Uani 1 1 d . . . . .
H12G H 0.6675 0.0607 0.6091 0.131 Uiso 1 1 calc R U . . .
H12H H 0.6275 0.0109 0.5793 0.131 Uiso 1 1 calc R U . . .
H12I H 0.6911 -0.0047 0.5937 0.131 Uiso 1 1 calc R U . . .
C123 C 0.3245(7) -0.0745(10) 0.6172(6) 0.043(5) Uani 1 1 d D . . . .
C124 C 0.3521(10) -0.0922(10) 0.5897(7) 0.062(7) Uani 1 1 d . U . . .
C125 C 0.3897(8) -0.1444(11) 0.6050(7) 0.051(6) Uani 1 1 d . . . . .
C126 C 0.3875(8) -0.1649(10) 0.6407(6) 0.045(5) Uani 1 1 d . . . . .
C127 C 0.3451(7) -0.1255(10) 0.6455(5) 0.039(5) Uani 1 1 d D . . . .
C128 C 0.2769(12) -0.0275(12) 0.6096(8) 0.078(9) Uani 1 1 d . . . . .
H12J H 0.2434 -0.0536 0.5989 0.117 Uiso 1 1 calc R U . . .
H12K H 0.2797 0.0079 0.5917 0.117 Uiso 1 1 calc R U . . .
H12L H 0.2762 -0.0058 0.6331 0.117 Uiso 1 1 calc R U . . .
C129 C 0.3402(13) -0.0534(17) 0.5519(8) 0.100(11) Uani 1 1 d . U . . .
H12M H 0.3477 -0.0834 0.5331 0.151 Uiso 1 1 calc R U . . .
H12N H 0.3633 -0.0127 0.5553 0.151 Uiso 1 1 calc R U . . .
H12O H 0.3021 -0.0394 0.5433 0.151 Uiso 1 1 calc R U . . .
C130 C 0.4263(13) -0.1788(14) 0.5834(9) 0.095(11) Uani 1 1 d . . . . .
H13A H 0.4328 -0.1461 0.5654 0.143 Uiso 1 1 calc R U . . .
H13B H 0.4080 -0.2193 0.5700 0.143 Uiso 1 1 calc R U . . .
H13C H 0.4610 -0.1923 0.6013 0.143 Uiso 1 1 calc R U . . .
C131 C 0.4228(10) -0.2168(13) 0.6659(8) 0.068(7) Uani 1 1 d . . . . .
H13D H 0.4224 -0.2095 0.6917 0.102 Uiso 1 1 calc R U . . .
H13E H 0.4600 -0.2123 0.6648 0.102 Uiso 1 1 calc R U . . .
H13F H 0.4092 -0.2628 0.6576 0.102 Uiso 1 1 calc R U . . .
C132 C 0.3283(10) -0.1291(13) 0.6799(8) 0.069(7) Uani 1 1 d . . . . .
H13G H 0.3155 -0.1755 0.6826 0.103 Uiso 1 1 calc R U . . .
H13H H 0.2990 -0.0964 0.6780 0.103 Uiso 1 1 calc R U . . .
H13I H 0.3592 -0.1180 0.7018 0.103 Uiso 1 1 calc R U . . .
C133 C 0.2956(17) 0.3353(19) 0.2732(10) 0.120(13) Uani 1 1 d D U . . .
C134 C 0.5818(11) 0.4090(14) 0.0264(7) 0.061(7) Uani 1 1 d . U . . .
C135 C 0.9447(15) 0.8885(17) 0.0984(10) 0.132(15) Uani 1 1 d D U . . .
C136 C 0.7435(12) 0.7819(15) 0.6357(7) 0.092(10) Uani 1 1 d D U . . .
C137 C 0.2396(11) 0.3598(14) 0.7294(7) 0.23(3) Uiso 1 1 d D . . . .
C139 C 0.9805(15) 0.508(2) 0.0142(10) 0.061(3) Uani 0.5 1 d D . P . .
F19 F 0.974(3) 0.576(2) 0.018(2) 0.069(11) Uani 0.5 1 d D . P . .
F21 F 0.9986(16) 0.4792(18) 0.0487(9) 0.064(9) Uani 0.5 1 d D . P . .
F20 F 0.9292(16) 0.485(2) -0.0020(11) 0.064(7) Uani 0.5 1 d D . P . .
O33 O 0.0111(11) 0.1870(14) 0.3067(7) 0.135(10) Uani 1 1 d . U . . .
S7 S 1.0256(6) 0.5014(9) -0.0142(5) 0.061(3) Uani 0.5 1 d D U P . .
O27 O 1.028(4) 0.433(2) -0.025(3) 0.069(11) Uani 0.5 1 d D U P . .
O28 O 1.0723(19) 0.531(3) 0.0100(13) 0.064(7) Uani 0.5 1 d D U P . .
O29 O 0.9908(17) 0.545(2) -0.0418(10) 0.064(9) Uani 0.5 1 d D U P . .
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'
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
_geom_angle_site_symmetry_3
O1 Ir1 O2 78.3(4) . .
O1 Ir1 C55 157.2(6) . .
O2 Ir1 C55 124.5(7) . .
O1 Ir1 N9 83.1(5) . .
O2 Ir1 N9 81.6(5) . .
C55 Ir1 N9 99.8(7) . .
O1 Ir1 C57 97.9(7) . .
O2 Ir1 C57 140.9(7) . .
C55 Ir1 C57 64.6(8) . .
N9 Ir1 C57 137.0(7) . .
O1 Ir1 C53 110.5(7) . .
O2 Ir1 C53 104.8(7) . .
C55 Ir1 C53 66.1(8) . .
N9 Ir1 C53 165.7(7) . .
C57 Ir1 C53 39.7(8) . .
O1 Ir1 C56 116.8(7) . .
O2 Ir1 C56 164.5(7) . .
C55 Ir1 C56 40.5(8) . .
N9 Ir1 C56 102.9(7) . .
C57 Ir1 C56 38.7(8) . .
C53 Ir1 C56 67.7(8) . .
O1 Ir1 C54 148.5(7) . .
O2 Ir1 C54 97.9(6) . .
C55 Ir1 C54 39.0(8) . .
N9 Ir1 C54 127.7(7) . .
C57 Ir1 C54 65.3(8) . .
C53 Ir1 C54 39.6(8) . .
C56 Ir1 C54 67.5(8) . .
N3 Ir2 N11 90.5(6) . .
N3 Ir2 N1 75.4(5) . .
N11 Ir2 N1 91.5(5) . .
N3 Ir2 C67 116.0(8) . .
N11 Ir2 C67 153.1(7) . .
N1 Ir2 C67 99.4(7) . .
N3 Ir2 C65 106.2(6) . .
N11 Ir2 C65 105.3(6) . .
N1 Ir2 C65 163.1(6) . .
C67 Ir2 C65 64.5(7) . .
N3 Ir2 C63 155.6(7) . .
N11 Ir2 C63 113.6(7) . .
N1 Ir2 C63 106.1(6) . .
C67 Ir2 C63 39.6(8) . .
C65 Ir2 C63 65.3(7) . .
N3 Ir2 C64 145.2(7) . .
N11 Ir2 C64 91.9(7) . .
N1 Ir2 C64 139.2(7) . .
C67 Ir2 C64 63.9(9) . .
C65 Ir2 C64 40.0(7) . .
C63 Ir2 C64 37.1(8) . .
N3 Ir2 C66 94.8(6) . .
N11 Ir2 C66 143.5(6) . .
N1 Ir2 C66 124.8(6) . .
C67 Ir2 C66 36.7(7) . .
C65 Ir2 C66 38.7(5) . .
C63 Ir2 C66 63.9(7) . .
C64 Ir2 C66 64.1(7) . .
N4 Ir3 N2 75.3(5) . .
N4 Ir3 N13 85.9(6) . .
N2 Ir3 N13 91.3(6) . .
N4 Ir3 C74 109.1(7) . .
N2 Ir3 C74 159.9(7) . .
N13 Ir3 C74 108.4(8) . .
N4 Ir3 C73 145.2(7) . .
N2 Ir3 C73 139.4(7) . .
N13 Ir3 C73 94.3(7) . .
C74 Ir3 C73 38.2(8) . .
N4 Ir3 C76 120.5(7) . .
N2 Ir3 C76 97.4(7) . .
N13 Ir3 C76 153.5(7) . .
C74 Ir3 C76 63.2(8) . .
C73 Ir3 C76 63.1(8) . .
N4 Ir3 C75 97.4(8) . .
N2 Ir3 C75 123.5(9) . .
N13 Ir3 C75 144.8(9) . .
C74 Ir3 C75 37.5(9) . .
C73 Ir3 C75 63.5(9) . .
C76 Ir3 C75 38.4(8) . .
N4 Ir3 C77 157.1(8) . .
N2 Ir3 C77 103.2(8) . .
N13 Ir3 C77 117.0(9) . .
C74 Ir3 C77 64.8(8) . .
C73 Ir3 C77 39.7(9) . .
C76 Ir3 C77 36.6(9) . .
C75 Ir3 C77 63.9(9) . .
O3 Ir4 O4 78.6(4) . .
O3 Ir4 C87 121.0(11) . .
O4 Ir4 C87 160.4(11) . .
O3 Ir4 N15 81.8(6) . .
O4 Ir4 N15 84.9(5) . .
C87 Ir4 N15 98.5(8) . .
O3 Ir4 C86 160.0(10) . .
O4 Ir4 C86 121.4(10) . .
C87 Ir4 C86 39.1(11) . .
N15 Ir4 C86 98.4(9) . .
O3 Ir4 C84 109.8(8) . .
O4 Ir4 C84 107.0(9) . .
C87 Ir4 C84 67.0(11) . .
N15 Ir4 C84 164.5(9) . .
C86 Ir4 C84 67.1(11) . .
O3 Ir4 C83 98.5(8) . .
O4 Ir4 C83 144.2(7) . .
C87 Ir4 C83 39.4(9) . .
N15 Ir4 C83 130.4(7) . .
C86 Ir4 C83 66.1(10) . .
C84 Ir4 C83 40.0(10) . .
O3 Ir4 C85 146.4(10) . .
O4 Ir4 C85 99.0(9) . .
C87 Ir4 C85 64.3(12) . .
N15 Ir4 C85 131.6(10) . .
C86 Ir4 C85 39.2(11) . .
C84 Ir4 C85 38.3(10) . .
C83 Ir4 C85 63.9(11) . .
O5 Ir5 C94 147.0(6) . .
O5 Ir5 O6 77.7(4) . .
C94 Ir5 O6 97.9(6) . .
O5 Ir5 N12 85.2(5) . .
C94 Ir5 N12 127.2(7) . .
O6 Ir5 N12 83.3(5) . .
O5 Ir5 C96 117.6(6) . .
C94 Ir5 C96 66.8(7) . .
O6 Ir5 C96 164.0(6) . .
N12 Ir5 C96 101.9(6) . .
O5 Ir5 C93 107.1(8) . .
C94 Ir5 C93 42.3(9) . .
O6 Ir5 C93 107.1(7) . .
N12 Ir5 C93 165.2(8) . .
C96 Ir5 C93 65.3(8) . .
O5 Ir5 C95 157.5(7) . .
C94 Ir5 C95 37.9(5) . .
O6 Ir5 C95 124.5(7) . .
N12 Ir5 C95 99.7(7) . .
C96 Ir5 C95 39.9(8) . .
C93 Ir5 C95 65.7(9) . .
O5 Ir5 C97 97.1(8) . .
C94 Ir5 C97 66.5(9) . .
O6 Ir5 C97 142.8(6) . .
N12 Ir5 C97 133.5(7) . .
C96 Ir5 C97 36.9(5) . .
C93 Ir5 C97 38.6(8) . .
C95 Ir5 C97 63.5(9) . .
N7 Ir6 N10 88.4(5) . .
N7 Ir6 C106 103.8(8) . .
N10 Ir6 C106 158.0(7) . .
N7 Ir6 N5 75.7(5) . .
N10 Ir6 N5 88.7(5) . .
C106 Ir6 N5 111.8(7) . .
N7 Ir6 C103 162.0(9) . .
N10 Ir6 C103 100.1(11) . .
C106 Ir6 C103 63.4(11) . .
N5 Ir6 C103 119.9(9) . .
N7 Ir6 C105 98.7(6) . .
N10 Ir6 C105 122.0(7) . .
C106 Ir6 C105 38.9(8) . .
N5 Ir6 C105 148.9(6) . .
C103 Ir6 C105 63.4(10) . .
N7 Ir6 C107 136.6(10) . .
N10 Ir6 C107 135.0(10) . .
C106 Ir6 C107 36.6(10) . .
N5 Ir6 C107 100.4(8) . .
C103 Ir6 C107 37.7(12) . .
C105 Ir6 C107 62.4(9) . .
N7 Ir6 C104 124.3(8) . .
N10 Ir6 C104 92.3(8) . .
C106 Ir6 C104 65.7(9) . .
N5 Ir6 C104 160.0(8) . .
C103 Ir6 C104 40.3(10) . .
C105 Ir6 C104 37.9(8) . .
C107 Ir6 C104 65.3(9) . .
N8 Ir7 N16 87.3(5) . .
N8 Ir7 N6 75.0(5) . .
N16 Ir7 N6 90.9(5) . .
N8 Ir7 C115 102.3(6) . .
N16 Ir7 C115 115.6(6) . .
N6 Ir7 C115 153.4(6) . .
N8 Ir7 C113 164.2(7) . .
N16 Ir7 C113 104.9(7) . .
N6 Ir7 C113 114.1(7) . .
C115 Ir7 C113 63.6(7) . .
N8 Ir7 C116 100.8(6) . .
N16 Ir7 C116 151.8(6) . .
N6 Ir7 C116 117.3(6) . .
C115 Ir7 C116 36.4(7) . .
C113 Ir7 C116 63.8(8) . .
N8 Ir7 C117 130.3(7) . .
N16 Ir7 C117 142.3(7) . .
N6 Ir7 C117 97.7(7) . .
C115 Ir7 C117 63.4(7) . .
C113 Ir7 C117 38.6(8) . .
C116 Ir7 C117 38.7(8) . .
N8 Ir7 C114 133.6(6) . .
N16 Ir7 C114 91.0(6) . .
N6 Ir7 C114 151.4(6) . .
C115 Ir7 C114 38.9(7) . .
C113 Ir7 C114 38.4(7) . .
C116 Ir7 C114 63.8(7) . .
C117 Ir7 C114 64.9(7) . .
O8 Ir8 C125 102.0(7) . .
O8 Ir8 N14 84.5(5) . .
C125 Ir8 N14 155.4(8) . .
O8 Ir8 C124 133.7(9) . .
C125 Ir8 C124 39.0(8) . .
N14 Ir8 C124 141.7(9) . .
O8 Ir8 O7 78.3(5) . .
C125 Ir8 O7 120.3(8) . .
N14 Ir8 O7 84.2(6) . .
C124 Ir8 O7 99.9(7) . .
O8 Ir8 C123 166.9(6) . .
C125 Ir8 C123 67.0(8) . .
N14 Ir8 C123 102.7(7) . .
C124 Ir8 C123 40.5(9) . .
O7 Ir8 C123 113.0(6) . .
O8 Ir8 C126 99.2(6) . .
C125 Ir8 C126 38.5(8) . .
N14 Ir8 C126 117.3(7) . .
C124 Ir8 C126 66.0(8) . .
O7 Ir8 C126 158.3(7) . .
C123 Ir8 C126 67.8(8) . .
O8 Ir8 C127 130.2(6) . .
C125 Ir8 C127 61.9(8) . .
N14 Ir8 C127 95.6(6) . .
C124 Ir8 C127 63.2(8) . .
O7 Ir8 C127 151.4(6) . .
C123 Ir8 C127 39.1(5) . .
C126 Ir8 C127 37.7(7) . .
C1 N1 C4 117.7(13) . .
C1 N1 Ir2 115.0(10) . .
C4 N1 Ir2 127.2(11) . .
C3 N2 C2 116.5(14) . .
C3 N2 Ir3 115.9(11) . .
C2 N2 Ir3 127.5(12) . .
C5 N3 O2 116.0(13) . .
C5 N3 Ir2 121.6(11) . .
O2 N3 Ir2 122.5(10) . .
C6 N4 O4 116.1(13) . .
C6 N4 Ir3 120.8(11) . .
O4 N4 Ir3 122.8(9) . .
C7 N5 C10 118.2(15) . .
C7 N5 Ir6 113.6(11) . .
C10 N5 Ir6 128.2(12) . .
C9 N6 C8 116.6(14) . .
C9 N6 Ir7 116.6(12) . .
C8 N6 Ir7 126.8(11) . .
C11 N7 O6 114.3(12) . .
C11 N7 Ir6 121.8(11) . .
O6 N7 Ir6 123.9(9) . .
C12 N8 O8 114.4(12) . .
C12 N8 Ir7 122.1(11) . .
O8 N8 Ir7 123.3(8) . .
C13 N9 C17 119.3(18) . .
C13 N9 Ir1 121.0(13) . .
C17 N9 Ir1 119.5(14) . .
C22 N10 C18 114.4(16) . .
C22 N10 Ir6 123.1(12) . .
C18 N10 Ir6 121.3(12) . .
C23 N11 C27 117.5(17) . .
C23 N11 Ir2 121.2(13) . .
C27 N11 Ir2 121.0(12) . .
C32 N12 C28 114.8(16) . .
C32 N12 Ir5 121.4(12) . .
C28 N12 Ir5 123.8(13) . .
C33 N13 C37 115.7(17) . .
C33 N13 Ir3 122.2(12) . .
C37 N13 Ir3 121.4(14) . .
C42 N14 C38 118.8(17) . .
C42 N14 Ir8 119.9(14) . .
C38 N14 Ir8 121.2(12) . .
C43 N15 C47 111.8(17) . .
C43 N15 Ir4 124.0(12) . .
C47 N15 Ir4 123.6(13) . .
C52 N16 C48 114.1(16) . .
C52 N16 Ir7 123.9(12) . .
C48 N16 Ir7 121.6(12) . .
C5 O1 Ir1 109.3(10) . .
N3 O2 Ir1 110.4(8) . .
C6 O3 Ir4 110.7(11) . .
N4 O4 Ir4 110.0(8) . .
C11 O5 Ir5 109.7(10) . .
N7 O6 Ir5 112.2(8) . .
C12 O7 Ir8 109.3(10) . .
N8 O8 Ir8 112.3(8) . .
O10 S1 O9 117(2) . .
O10 S1 O11 115.1(16) . .
O9 S1 O11 112.2(16) . .
O10 S1 C133 106.6(17) . .
O9 S1 C133 97(2) . .
O11 S1 C133 105.9(17) . .
O14 S2 O12 118.0(17) . .
O14 S2 O13 114.0(18) . .
O12 S2 O13 115.2(17) . .
O14 S2 C134 103.2(15) . .
O12 S2 C134 106.7(12) . .
O13 S2 C134 96.1(16) . .
O17 S3 O16 121(2) . .
O17 S3 O15 109(2) . .
O16 S3 O15 116.2(18) . .
O17 S3 C135 100(2) . .
O16 S3 C135 101.5(18) . .
O15 S3 C135 106.9(18) . .
O19 S4 O20 114(3) . .
O19 S4 O18 111.1(14) . .
O20 S4 O18 117(3) . .
O19 S4 C136 110.2(16) . .
O20 S4 C136 100(2) . .
O18 S4 C136 103.9(16) . .
O22 S5 O23 118.7(17) . .
O22 S5 O21 102(3) . .
O23 S5 O21 111(3) . .
O22 S5 C137 117.8(15) . .
O23 S5 C137 110.0(14) . .
O21 S5 C137 94.5(15) . .
O26 S6 O25 133(2) . .
O26 S6 O24 97(2) . .
O25 S6 O24 109(2) . .
O26 S6 C138 111.2(15) . .
O25 S6 C138 99.5(17) . .
O24 S6 C138 105.6(16) . .
F17 C138 F16 116(3) . .
F17 C138 F18 98(2) . .
F16 C138 F18 105(2) . .
F17 C138 S6 114.8(16) . .
F16 C138 S6 111.0(16) . .
F18 C138 S6 111.2(18) . .
N1 C1 C2 122.2(14) . .
N1 C1 C5 115.3(13) . .
C2 C1 C5 122.5(14) . .
N2 C2 C1 120.5(15) . .
N2 C3 C4 123.0(16) . .
N2 C3 C6 115.8(14) . .
C4 C3 C6 121.1(15) . .
N1 C4 C3 119.4(15) . .
N3 C5 O1 125.7(14) . .
N3 C5 C1 112.2(13) . .
O1 C5 C1 122.0(14) . .
O3 C6 N4 124.5(16) . .
O3 C6 C3 123.9(15) . .
N4 C6 C3 111.6(14) . .
N5 C7 C8 122.7(15) . .
N5 C7 C11 118.1(15) . .
C8 C7 C11 118.9(14) . .
N6 C8 C7 117.3(14) . .
N6 C9 C10 124.5(15) . .
N6 C9 C12 113.5(14) . .
C10 C9 C12 121.9(14) . .
N5 C10 C9 120.0(16) . .
O5 C11 N7 125.5(15) . .
O5 C11 C7 123.6(15) . .
N7 C11 C7 110.5(14) . .
N8 C12 O7 125.7(15) . .
N8 C12 C9 112.0(13) . .
O7 C12 C9 122.2(14) . .
C14 C13 N9 121.6(18) . .
C13 C14 C15 122.3(18) . .
C16 C15 C14 114.4(17) . .
C16 C15 C20 125.2(16) . .
C14 C15 C20 120.4(16) . .
C15 C16 C17 123.5(17) . .
N9 C17 C16 118.7(19) . .
C19 C18 N10 123.8(18) . .
C18 C19 C20 120.4(18) . .
C19 C20 C21 116.3(18) . .
C19 C20 C15 122.5(16) . .
C21 C20 C15 121.3(16) . .
C22 C21 C20 120.4(17) . .
C21 C22 N10 124.6(16) . .
N11 C23 C24 120.6(17) . .
C25 C24 C23 120.3(17) . .
C24 C25 C26 115.7(18) . .
C24 C25 C30 121.1(17) . .
C26 C25 C30 123.2(17) . .
C27 C26 C25 121.6(17) . .
C26 C27 N11 123.9(18) . .
C29 C28 N12 125.2(19) . .
C28 C29 C30 122.3(19) . .
C31 C30 C29 115.9(18) . .
C31 C30 C25 119.6(17) . .
C29 C30 C25 124.4(17) . .
C30 C31 C32 118.7(17) . .
N12 C32 C31 123.1(16) . .
N13 C33 C34 124.7(17) . .
C35 C34 C33 119.6(17) . .
C34 C35 C36 116.8(17) . .
C34 C35 C40 122.4(17) . .
C36 C35 C40 120.7(16) . .
C37 C36 C35 118.7(18) . .
N13 C37 C36 124.2(19) . .
C39 C38 N14 121.3(19) . .
C38 C39 C40 123(2) . .
C41 C40 C39 115.8(19) . .
C41 C40 C35 121.2(17) . .
C39 C40 C35 122.9(18) . .
C40 C41 C42 122.9(18) . .
N14 C42 C41 118(2) . .
C44 C43 N15 125.3(19) . .
C43 C44 C45 119(2) . .
C46 C45 C44 118(2) . .
C46 C45 C50 121.2(18) . .
C44 C45 C50 120.7(19) . .
C47 C46 C45 117(2) . .
C46 C47 N15 129(2) . .
N16 C48 C49 125.6(19) . .
C50 C49 C48 119(2) . .
C49 C50 C51 117.8(19) . .
C49 C50 C45 120.6(18) . .
C51 C50 C45 121.6(16) . .
C50 C51 C52 120.4(18) . .
N16 C52 C51 122.4(17) . .
C57 C53 C54 105.7(18) . .
C57 C53 C58 130(2) . .
C54 C53 C58 123(2) . .
C57 C53 Ir1 70.1(11) . .
C54 C53 Ir1 70.7(10) . .
C58 C53 Ir1 131.6(15) . .
C55 C54 C53 107.0(18) . .
C55 C54 C59 122(2) . .
C53 C54 C59 131(2) . .
C55 C54 Ir1 68.5(11) . .
C53 C54 Ir1 69.7(10) . .
C59 C54 Ir1 121.5(14) . .
C54 C55 C56 111.5(18) . .
C54 C55 C60 128(2) . .
C56 C55 C60 121(2) . .
C54 C55 Ir1 72.5(11) . .
C56 C55 Ir1 71.2(11) . .
C60 C55 Ir1 123.6(13) . .
C57 C56 C61 130(2) . .
C57 C56 C55 103.3(18) . .
C61 C56 C55 126(2) . .
C57 C56 Ir1 70.4(11) . .
C61 C56 Ir1 130.1(14) . .
C55 C56 Ir1 68.3(11) . .
C62 C57 C56 125(2) . .
C62 C57 C53 122(2) . .
C56 C57 C53 112.4(18) . .
C62 C57 Ir1 126.6(18) . .
C56 C57 Ir1 70.9(10) . .
C53 C57 Ir1 70.3(10) . .
C64 C63 C67 107.3(17) . .
C64 C63 C68 127.6(18) . .
C67 C63 C68 124.5(18) . .
C64 C63 Ir2 72.5(12) . .
C67 C63 Ir2 68.9(11) . .
C68 C63 Ir2 130.7(13) . .
C63 C64 C69 124.9(19) . .
C63 C64 C65 108.3(17) . .
C69 C64 C65 127(2) . .
C63 C64 Ir2 70.5(11) . .
C69 C64 Ir2 126.5(16) . .
C65 C64 Ir2 68.6(9) . .
C66 C65 C64 105.5(17) . .
C66 C65 C70 130.0(18) . .
C64 C65 C70 124.2(18) . .
C66 C65 Ir2 72.9(11) . .
C64 C65 Ir2 71.4(10) . .
C70 C65 Ir2 125.3(14) . .
C67 C66 C65 108.4(17) . .
C67 C66 C71 126.4(19) . .
C65 C66 C71 124.9(19) . .
C67 C66 Ir2 68.4(12) . .
C65 C66 Ir2 68.4(10) . .
C71 C66 Ir2 124.1(15) . .
C66 C67 C63 110.0(17) . .
C66 C67 C72 125(2) . .
C63 C67 C72 124.8(19) . .
C66 C67 Ir2 74.9(11) . .
C63 C67 Ir2 71.4(11) . .
C72 C67 Ir2 126.5(16) . .
C74 C73 C77 108(2) . .
C74 C73 C78 131(3) . .
C77 C73 C78 121(3) . .
C74 C73 Ir3 70.1(12) . .
C77 C73 Ir3 72.7(12) . .
C78 C73 Ir3 123.7(17) . .
C75 C74 C73 110(2) . .
C75 C74 C79 124(2) . .
C73 C74 C79 126(2) . .
C75 C74 Ir3 72.6(14) . .
C73 C74 Ir3 71.7(11) . .
C79 C74 Ir3 126.2(18) . .
C74 C75 C76 107(2) . .
C74 C75 C80 124(3) . .
C76 C75 C80 129(3) . .
C74 C75 Ir3 69.9(13) . .
C76 C75 Ir3 70.4(13) . .
C80 C75 Ir3 122.9(19) . .
C77 C76 C75 112(2) . .
C77 C76 C81 119(2) . .
C75 C76 C81 128(2) . .
C77 C76 Ir3 74.4(14) . .
C75 C76 Ir3 71.2(13) . .
C81 C76 Ir3 122.9(16) . .
C76 C77 C73 104(2) . .
C76 C77 C82 133(3) . .
C73 C77 C82 123(3) . .
C76 C77 Ir3 69.0(13) . .
C73 C77 Ir3 67.6(12) . .
C82 C77 Ir3 125.3(16) . .
C87 C83 C84 108(3) . .
C87 C83 C88 127(3) . .
C84 C83 C88 125(2) . .
C87 C83 Ir4 69.1(13) . .
C84 C83 Ir4 70.0(15) . .
C88 C83 Ir4 118.7(17) . .
C85 C84 C83 105(3) . .
C85 C84 C89 129(3) . .
C83 C84 C89 126(3) . .
C85 C84 Ir4 71.2(18) . .
C83 C84 Ir4 70.1(15) . .
C89 C84 Ir4 128.8(18) . .
C84 C85 C86 113(3) . .
C84 C85 C90 116(3) . .
C86 C85 C90 131(3) . .
C84 C85 Ir4 70.5(15) . .
C86 C85 Ir4 70.0(16) . .
C90 C85 Ir4 120(2) . .
C87 C86 C85 105(2) . .
C87 C86 C91 120(3) . .
C85 C86 C91 135(3) . .
C87 C86 Ir4 69.4(14) . .
C85 C86 Ir4 70.8(15) . .
C91 C86 Ir4 130.0(17) . .
C86 C87 C83 110(3) . .
C86 C87 C92 129(3) . .
C83 C87 C92 121(3) . .
C86 C87 Ir4 71.5(13) . .
C83 C87 Ir4 71.5(12) . .
C92 C87 Ir4 124(2) . .
C97 C93 C94 105.3(19) . .
C97 C93 C98 133(3) . .
C94 C93 C98 121(3) . .
C97 C93 Ir5 72.7(12) . .
C94 C93 Ir5 67.8(10) . .
C98 C93 Ir5 129.8(18) . .
C95 C94 C93 105.6(18) . .
C95 C94 C99 132(2) . .
C93 C94 C99 122(2) . .
C95 C94 Ir5 72.5(11) . .
C93 C94 Ir5 69.9(11) . .
C99 C94 Ir5 128.3(16) . .
C94 C95 C100 121(2) . .
C94 C95 C96 109.9(18) . .
C100 C95 C96 129(2) . .
C94 C95 Ir5 69.6(11) . .
C100 C95 Ir5 129.9(18) . .
C96 C95 Ir5 69.0(10) . .
C97 C96 C95 108.0(18) . .
C97 C96 C101 124(2) . .
C95 C96 C101 127(2) . .
C97 C96 Ir5 74.5(11) . .
C95 C96 Ir5 71.1(10) . .
C101 C96 Ir5 131.0(16) . .
C96 C97 C93 111(2) . .
C96 C97 C102 126(2) . .
C93 C97 C102 122(2) . .
C96 C97 Ir5 68.7(10) . .
C93 C97 Ir5 68.7(11) . .
C102 C97 Ir5 119.0(17) . .
C107 C103 C104 108(2) . .
C107 C103 C108 132(3) . .
C104 C103 C108 119(3) . .
C107 C103 Ir6 71.2(14) . .
C104 C103 Ir6 70.6(12) . .
C108 C103 Ir6 127(2) . .
C105 C104 C109 131(3) . .
C105 C104 C103 103(2) . .
C109 C104 C103 126(3) . .
C105 C104 Ir6 70.3(11) . .
C109 C104 Ir6 124.8(19) . .
C103 C104 Ir6 69.1(12) . .
C104 C105 C106 111.3(19) . .
C104 C105 C110 124(2) . .
C106 C105 C110 125(2) . .
C104 C105 Ir6 71.9(12) . .
C106 C105 Ir6 69.9(10) . .
C110 C105 Ir6 126.7(14) . .
C107 C106 C105 107(2) . .
C107 C106 C111 128(3) . .
C105 C106 C111 125(3) . .
C107 C106 Ir6 72.4(15) . .
C105 C106 Ir6 71.2(11) . .
C111 C106 Ir6 128.0(19) . .
C106 C107 C103 111(2) . .
C106 C107 C112 124(3) . .
C103 C107 C112 125(3) . .
C106 C107 Ir6 71.0(14) . .
C103 C107 Ir6 71.1(16) . .
C112 C107 Ir6 127.1(18) . .
C117 C113 C114 110.4(18) . .
C117 C113 C118 127(2) . .
C114 C113 C118 122(2) . .
C117 C113 Ir7 70.8(11) . .
C114 C113 Ir7 73.6(11) . .
C118 C113 Ir7 128.7(15) . .
C113 C114 C115 102.5(16) . .
C113 C114 C119 126.6(19) . .
C115 C114 C119 130.8(19) . .
C113 C114 Ir7 68.1(10) . .
C115 C114 Ir7 67.1(9) . .
C119 C114 Ir7 125.1(12) . .
C116 C115 C114 111.9(17) . .
C116 C115 C120 130(2) . .
C114 C115 C120 118(2) . .
C116 C115 Ir7 72.6(11) . .
C114 C115 Ir7 74.0(10) . .
C120 C115 Ir7 124.3(14) . .
C115 C116 C117 109.1(18) . .
C115 C116 C121 128(2) . .
C117 C116 C121 123(2) . .
C115 C116 Ir7 71.0(11) . .
C117 C116 Ir7 70.7(11) . .
C121 C116 Ir7 128.0(15) . .
C113 C117 C116 105.9(18) . .
C113 C117 C122 126(2) . .
C116 C117 C122 128(2) . .
C113 C117 Ir7 70.6(11) . .
C116 C117 Ir7 70.6(11) . .
C122 C117 Ir7 125.7(15) . .
C127 C123 C124 101.6(16) . .
C127 C123 C128 132(2) . .
C124 C123 C128 124(2) . .
C127 C123 Ir8 72.7(10) . .
C124 C123 Ir8 69.7(11) . .
C128 C123 Ir8 132.4(16) . .
C125 C124 C123 108(2) . .
C125 C124 C129 130(3) . .
C123 C124 C129 122(2) . .
C125 C124 Ir8 70.2(13) . .
C123 C124 Ir8 69.8(12) . .
C129 C124 Ir8 123.2(15) . .
C124 C125 C126 111(2) . .
C124 C125 C130 124(3) . .
C126 C125 C130 125(2) . .
C124 C125 Ir8 70.7(13) . .
C126 C125 Ir8 73.1(13) . .
C130 C125 Ir8 126.9(14) . .
C127 C126 C125 103.1(18) . .
C127 C126 C131 130(2) . .
C125 C126 C131 127(2) . .
C127 C126 Ir8 71.4(11) . .
C125 C126 Ir8 68.4(11) . .
C131 C126 Ir8 123.8(16) . .
C126 C127 C123 114.7(17) . .
C126 C127 C132 122.5(19) . .
C123 C127 C132 122.2(19) . .
C126 C127 Ir8 70.9(10) . .
C123 C127 Ir8 68.3(10) . .
C132 C127 Ir8 123.1(14) . .
F2 C133 F3 112(3) . .
F2 C133 F1 113(4) . .
F3 C133 F1 100(3) . .
F2 C133 S1 118(3) . .
F3 C133 S1 114(2) . .
F1 C133 S1 98(3) . .
F5 C134 F6 115(3) . .
F5 C134 F4 119(3) . .
F6 C134 F4 106.0(19) . .
F5 C134 S2 106.5(18) . .
F6 C134 S2 105.9(19) . .
F4 C134 S2 103(2) . .
F8 C135 F9 108(3) . .
F8 C135 F7 100(3) . .
F9 C135 F7 116(4) . .
F8 C135 S3 115(3) . .
F9 C135 S3 108(3) . .
F7 C135 S3 109(3) . .
F10 C136 F12 106(2) . .
F10 C136 F11 107(3) . .
F12 C136 F11 116(3) . .
F10 C136 S4 116(2) . .
F12 C136 S4 112(2) . .
F11 C136 S4 100(2) . .
F14 C137 F15 119(3) . .
F14 C137 F13 125(3) . .
F15 C137 F13 97(2) . .
F14 C137 S5 100(2) . .
F15 C137 S5 111(2) . .
F13 C137 S5 104(2) . .
S7 C139 O27 121(10) 3_765 3_765
S7 C139 F19 128(10) 3_765 .
O27 C139 F19 12(9) 3_765 .
S7 C139 F20 37(10) 3_765 .
O27 C139 F20 101(6) 3_765 .
F19 C139 F20 103(4) . .
S7 C139 F21 73(10) 3_765 .
O27 C139 F21 97(5) 3_765 .
F19 C139 F21 108(4) . .
F20 C139 F21 107(3) . .
S7 C139 O29 70(10) 3_765 3_765
O27 C139 O29 121(5) 3_765 3_765
F19 C139 O29 131(4) . 3_765
F20 C139 O29 107(4) . 3_765
F21 C139 O29 25(2) . 3_765
S7 C139 O28 36(10) 3_765 3_765
O27 C139 O28 115(5) 3_765 3_765
F19 C139 O28 115(4) . 3_765
F20 C139 O28 14(4) . 3_765
F21 C139 O28 109(4) . 3_765
O29 C139 O28 103(4) 3_765 3_765
S7 C139 C139 113(10) 3_765 3_765
O27 C139 C139 123(7) 3_765 3_765
F19 C139 C139 112(6) . 3_765
F20 C139 C139 111(5) . 3_765
F21 C139 C139 115(4) . 3_765
O29 C139 C139 92(3) 3_765 3_765
O28 C139 C139 98(4) 3_765 3_765
S7 C139 S7 120(10) 3_765 .
O27 C139 S7 117(6) 3_765 .
F19 C139 S7 106(5) . .
F20 C139 S7 116(3) . .
F21 C139 S7 116(3) . .
O29 C139 S7 95(2) 3_765 .
O28 C139 S7 103(3) 3_765 .
C139 C139 S7 7.1(19) 3_765 .
O27 F19 C139 67(10) 3_765 .
O27 F19 S7 63(10) 3_765 3_765
C139 F19 S7 7.2(18) . 3_765
O29 F21 S7 87(5) 3_765 3_765
O29 F21 C139 89(6) 3_765 .
S7 F21 C139 10(2) 3_765 .
O28 F20 S7 113(10) 3_765 3_765
O28 F20 C139 115(10) 3_765 .
S7 F20 C139 7(2) 3_765 .
C139 S7 F20 136(10) 3_765 3_765
C139 S7 F21 96(10) 3_765 3_765
F20 S7 F21 123(3) 3_765 3_765
C139 S7 O28 138(10) 3_765 .
F20 S7 O28 17(4) 3_765 .
F21 S7 O28 126(3) 3_765 .
C139 S7 O27 51(10) 3_765 .
F20 S7 O27 104(4) 3_765 .
F21 S7 O27 93(4) 3_765 .
O28 S7 O27 118(3) . .
C139 S7 O29 100(10) 3_765 .
F20 S7 O29 124(3) 3_765 .
F21 S7 O29 27(2) 3_765 .
O28 S7 O29 117(2) . .
O27 S7 O29 116(3) . .
C139 S7 F19 44(10) 3_765 3_765
F20 S7 F19 103(3) 3_765 3_765
F21 S7 F19 102(3) 3_765 3_765
O28 S7 F19 116(4) . 3_765
O27 S7 F19 11(9) . 3_765
O29 S7 F19 123(3) . 3_765
C139 S7 C139 60(10) 3_765 .
F20 S7 C139 114(3) 3_765 .
F21 S7 C139 111(2) 3_765 .
O28 S7 C139 100(2) . .
O27 S7 C139 109(5) . .
O29 S7 C139 90(2) . .
F19 S7 C139 99(5) 3_765 .
C139 S7 S7 54(10) 3_765 3_765
F20 S7 S7 118(3) 3_765 3_765
F21 S7 S7 110(2) 3_765 3_765
O28 S7 S7 105(3) . 3_765
O27 S7 S7 103(6) . 3_765
O29 S7 S7 91(2) . 3_765
F19 S7 S7 93(4) 3_765 3_765
C139 S7 S7 6.2(17) . 3_765
F19 O27 C139 101(10) 3_765 3_765
F19 O27 S7 107(10) 3_765 .
C139 O27 S7 9(2) 3_765 .
F20 O28 S7 51(10) 3_765 .
F20 O28 C139 51(10) 3_765 3_765
S7 O28 C139 5.9(18) . 3_765
F21 O29 S7 66(4) 3_765 .
F21 O29 C139 65(5) 3_765 3_765
S7 O29 C139 9.2(19) . 3_765
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 O1 2.080(11) .
Ir1 O2 2.114(11) .
Ir1 C55 2.12(2) .
Ir1 N9 2.142(15) .
Ir1 C57 2.150(19) .
Ir1 C53 2.154(18) .
Ir1 C56 2.156(18) .
Ir1 C54 2.168(17) .
Ir2 N3 2.044(13) .
Ir2 N11 2.099(15) .
Ir2 N1 2.115(13) .
Ir2 C67 2.124(18) .
Ir2 C65 2.145(17) .
Ir2 C63 2.16(2) .
Ir2 C64 2.183(18) .
Ir2 C66 2.205(19) .
Ir3 N4 2.044(12) .
Ir3 N2 2.076(13) .
Ir3 N13 2.108(16) .
Ir3 C74 2.13(2) .
Ir3 C73 2.153(19) .
Ir3 C76 2.16(2) .
Ir3 C75 2.17(2) .
Ir3 C77 2.22(2) .
Ir4 O3 2.072(11) .
Ir4 O4 2.098(13) .
Ir4 C87 2.10(2) .
Ir4 N15 2.110(14) .
Ir4 C86 2.13(2) .
Ir4 C84 2.13(3) .
Ir4 C83 2.13(2) .
Ir4 C85 2.14(3) .
Ir5 O5 2.092(11) .
Ir5 C94 2.099(18) .
Ir5 O6 2.099(11) .
Ir5 N12 2.099(15) .
Ir5 C96 2.108(16) .
Ir5 C93 2.13(2) .
Ir5 C95 2.137(19) .
Ir5 C97 2.18(2) .
Ir6 N7 2.043(12) .
Ir6 N10 2.068(16) .
Ir6 C106 2.13(2) .
Ir6 N5 2.134(14) .
Ir6 C103 2.14(2) .
Ir6 C105 2.144(16) .
Ir6 C107 2.14(3) .
Ir6 C104 2.16(2) .
Ir7 N8 2.025(11) .
Ir7 N16 2.093(15) .
Ir7 N6 2.116(14) .
Ir7 C115 2.128(17) .
Ir7 C113 2.15(2) .
Ir7 C116 2.148(19) .
Ir7 C117 2.149(17) .
Ir7 C114 2.220(16) .
Ir8 O8 2.078(11) .
Ir8 C125 2.10(2) .
Ir8 N14 2.105(14) .
Ir8 C124 2.11(2) .
Ir8 O7 2.111(11) .
Ir8 C123 2.113(18) .
Ir8 C126 2.166(19) .
Ir8 C127 2.172(17) .
N1 C1 1.33(2) .
N1 C4 1.36(2) .
N2 C3 1.33(2) .
N2 C2 1.37(2) .
N3 C5 1.28(2) .
N3 O2 1.367(17) .
N4 C6 1.30(2) .
N4 O4 1.390(16) .
N5 C7 1.32(2) .
N5 C10 1.33(2) .
N6 C9 1.332(19) .
N6 C8 1.38(2) .
N7 C11 1.31(2) .
N7 O6 1.361(16) .
N8 C12 1.30(2) .
N8 O8 1.400(15) .
N9 C13 1.34(2) .
N9 C17 1.34(2) .
N10 C22 1.36(2) .
N10 C18 1.40(2) .
N11 C23 1.28(2) .
N11 C27 1.39(2) .
N12 C32 1.34(2) .
N12 C28 1.38(2) .
N13 C33 1.32(3) .
N13 C37 1.34(2) .
N14 C42 1.35(2) .
N14 C38 1.38(2) .
N15 C43 1.34(3) .
N15 C47 1.38(2) .
N16 C52 1.32(2) .
N16 C48 1.35(2) .
O1 C5 1.297(18) .
O3 C6 1.283(19) .
O5 C11 1.282(19) .
O7 C12 1.30(2) .
O9 S1 1.469(17) .
O10 S1 1.38(2) .
O11 S1 1.50(2) .
O12 S2 1.45(2) .
O13 S2 1.458(18) .
O14 S2 1.41(2) .
O15 S3 1.450(17) .
O16 S3 1.43(3) .
O17 S3 1.37(3) .
O18 S4 1.460(15) .
O19 S4 1.371(14) .
O20 S4 1.438(19) .
O21 S5 1.526(19) .
O22 S5 1.365(15) .
O23 S5 1.392(15) .
S1 C133 1.73(3) .
S2 C134 1.87(3) .
S3 C135 1.87(4) .
S4 C136 1.774(18) .
S5 C137 1.69(3) .
F1 C133 1.38(5) .
F2 C133 1.23(4) .
F3 C133 1.334(19) .
F4 C134 1.33(3) .
F5 C134 1.27(3) .
F6 C134 1.33(3) .
F7 C135 1.373(19) .
F8 C135 1.355(19) .
F9 C135 1.365(19) .
F10 C136 1.25(3) .
F11 C136 1.382(18) .
F12 C136 1.32(3) .
F13 C137 1.393(19) .
F14 C137 1.346(19) .
F15 C137 1.362(19) .
S6 O26 1.25(2) .
S6 O25 1.34(3) .
S6 O24 1.42(2) .
S6 C138 1.709(16) .
C138 F17 1.32(2) .
C138 F16 1.37(3) .
C138 F18 1.37(3) .
C1 C2 1.38(2) .
C1 C5 1.49(2) .
C3 C4 1.39(2) .
C3 C6 1.46(2) .
C7 C8 1.42(2) .
C7 C11 1.48(2) .
C9 C10 1.35(2) .
C9 C12 1.50(2) .
C13 C14 1.31(3) .
C14 C15 1.40(2) .
C15 C16 1.35(3) .
C15 C20 1.49(3) .
C16 C17 1.37(3) .
C18 C19 1.34(3) .
C19 C20 1.41(2) .
C20 C21 1.41(2) .
C21 C22 1.34(3) .
C23 C24 1.46(3) .
C24 C25 1.38(3) .
C25 C26 1.38(3) .
C25 C30 1.46(3) .
C26 C27 1.31(3) .
C28 C29 1.27(3) .
C29 C30 1.43(3) .
C30 C31 1.36(3) .
C31 C32 1.45(3) .
C33 C34 1.41(3) .
C34 C35 1.33(3) .
C35 C36 1.44(3) .
C35 C40 1.46(2) .
C36 C37 1.38(3) .
C38 C39 1.31(3) .
C39 C40 1.41(3) .
C40 C41 1.31(3) .
C41 C42 1.45(3) .
C43 C44 1.33(3) .
C44 C45 1.41(3) .
C45 C46 1.37(3) .
C45 C50 1.49(3) .
C46 C47 1.31(3) .
C48 C49 1.35(3) .
C49 C50 1.33(3) .
C50 C51 1.34(2) .
C51 C52 1.41(2) .
C53 C57 1.46(3) .
C53 C54 1.46(3) .
C53 C58 1.47(3) .
C54 C55 1.43(3) .
C54 C59 1.50(3) .
C55 C56 1.48(3) .
C55 C60 1.61(3) .
C56 C57 1.43(3) .
C56 C61 1.45(3) .
C57 C62 1.40(3) .
C63 C64 1.38(3) .
C63 C67 1.45(3) .
C63 C68 1.58(3) .
C64 C69 1.45(3) .
C64 C65 1.48(3) .
C65 C66 1.444(17) .
C65 C70 1.50(3) .
C66 C67 1.37(3) .
C66 C71 1.51(3) .
C67 C72 1.57(3) .
C73 C74 1.40(3) .
C73 C77 1.49(3) .
C73 C78 1.52(4) .
C74 C75 1.38(3) .
C74 C79 1.54(4) .
C75 C76 1.42(3) .
C75 C80 1.51(4) .
C76 C77 1.38(3) .
C76 C81 1.54(4) .
C77 C82 1.57(3) .
C83 C87 1.43(3) .
C83 C84 1.46(4) .
C83 C88 1.57(4) .
C84 C85 1.40(4) .
C84 C89 1.54(4) .
C85 C86 1.43(4) .
C85 C90 1.65(5) .
C86 C87 1.41(4) .
C86 C91 1.58(4) .
C87 C92 1.56(4) .
C93 C97 1.42(3) .
C93 C94 1.53(3) .
C93 C98 1.55(4) .
C94 C95 1.377(17) .
C94 C99 1.543(18) .
C95 C100 1.45(3) .
C95 C96 1.45(3) .
C96 C97 1.358(17) .
C96 C101 1.48(3) .
C97 C102 1.53(4) .
C103 C107 1.39(4) .
C103 C104 1.49(4) .
C103 C108 1.55(4) .
C104 C105 1.40(3) .
C104 C109 1.44(3) .
C105 C106 1.42(3) .
C105 C110 1.56(3) .
C106 C107 1.34(4) .
C106 C111 1.526(18) .
C107 C112 1.54(4) .
C113 C117 1.42(3) .
C113 C114 1.44(3) .
C113 C118 1.58(3) .
C114 C115 1.45(2) .
C114 C119 1.52(3) .
C115 C116 1.34(2) .
C115 C120 1.53(3) .
C116 C117 1.42(3) .
C116 C121 1.50(3) .
C117 C122 1.50(3) .
C123 C127 1.434(17) .
C123 C124 1.46(3) .
C123 C128 1.49(3) .
C124 C125 1.41(3) .
C124 C129 1.55(4) .
C125 C126 1.41(3) .
C125 C130 1.57(4) .
C126 C127 1.40(3) .
C126 C131 1.49(3) .
C127 C132 1.48(3) .
C139 S7 0.24(5) 3_765
C139 O27 1.27(9) 3_765
C139 F19 1.35(2) .
C139 F20 1.36(2) .
C139 F21 1.36(2) .
C139 O29 1.49(6) 3_765
C139 O28 1.59(7) 3_765
C139 C139 1.70(6) 3_765
C139 S7 1.809(19) .
F19 O27 0.3(2) 3_765
F19 S7 1.52(5) 3_765
F21 O29 0.64(5) 3_765
F21 S7 1.31(4) 3_765
F20 O28 0.43(8) 3_765
F20 S7 1.17(5) 3_765
S7 C139 0.24(5) 3_765
S7 F20 1.17(5) 3_765
S7 F21 1.31(4) 3_765
S7 O28 1.40(4) .
S7 O27 1.41(4) .
S7 O29 1.428(18) .
S7 F19 1.52(5) 3_765
S7 S7 1.94(3) 3_765
O27 F19 0.3(2) 3_765
O27 C139 1.27(9) 3_765
O28 F20 0.43(8) 3_765
O28 C139 1.59(7) 3_765
O29 F21 0.64(5) 3_765
O29 C139 1.49(6) 3_765
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 N3 O2 Ir1 3.1(18) . .
Ir2 N3 O2 Ir1 -176.1(8) . .
C6 N4 O4 Ir4 -3.2(15) . .
Ir3 N4 O4 Ir4 -176.3(6) . .
C11 N7 O6 Ir5 5.4(17) . .
Ir6 N7 O6 Ir5 -176.3(7) . .
C12 N8 O8 Ir8 0.8(15) . .
Ir7 N8 O8 Ir8 -174.1(6) . .
O26 S6 C138 F17 -128(3) . .
O25 S6 C138 F17 88(3) . .
O24 S6 C138 F17 -24(3) . .
O26 S6 C138 F16 98(3) . .
O25 S6 C138 F16 -46(3) . .
O24 S6 C138 F16 -158(3) . .
O26 S6 C138 F18 -19(3) . .
O25 S6 C138 F18 -162(3) . .
O24 S6 C138 F18 86(3) . .
C4 N1 C1 C2 4(2) . .
Ir2 N1 C1 C2 -174.6(13) . .
C4 N1 C1 C5 -175.8(14) . .
Ir2 N1 C1 C5 5.3(18) . .
C3 N2 C2 C1 -8(2) . .
Ir3 N2 C2 C1 175.7(13) . .
N1 C1 C2 N2 3(3) . .
C5 C1 C2 N2 -176.7(16) . .
C2 N2 C3 C4 7(2) . .
Ir3 N2 C3 C4 -177.1(13) . .
C2 N2 C3 C6 -172.7(15) . .
Ir3 N2 C3 C6 3.8(19) . .
C1 N1 C4 C3 -6(2) . .
Ir2 N1 C4 C3 172.5(11) . .
N2 C3 C4 N1 1(2) . .
C6 C3 C4 N1 179.9(15) . .
O2 N3 C5 O1 -7(3) . .
Ir2 N3 C5 O1 172.3(13) . .
O2 N3 C5 C1 176.6(14) . .
Ir2 N3 C5 C1 -4(2) . .
Ir1 O1 C5 N3 7(2) . .
Ir1 O1 C5 C1 -177.2(13) . .
N1 C1 C5 N3 -1(2) . .
C2 C1 C5 N3 178.9(17) . .
N1 C1 C5 O1 -177.6(15) . .
C2 C1 C5 O1 2(3) . .
Ir4 O3 C6 N4 2(2) . .
Ir4 O3 C6 C3 -176.5(13) . .
O4 N4 C6 O3 1(2) . .
Ir3 N4 C6 O3 174.2(13) . .
O4 N4 C6 C3 179.5(12) . .
Ir3 N4 C6 C3 -7.2(18) . .
N2 C3 C6 O3 -179.4(16) . .
C4 C3 C6 O3 1(3) . .
N2 C3 C6 N4 2(2) . .
C4 C3 C6 N4 -177.2(15) . .
C10 N5 C7 C8 1(2) . .
Ir6 N5 C7 C8 -179.4(13) . .
C10 N5 C7 C11 -174.1(16) . .
Ir6 N5 C7 C11 5.9(19) . .
C9 N6 C8 C7 -8(2) . .
Ir7 N6 C8 C7 173.0(12) . .
N5 C7 C8 N6 4(3) . .
C11 C7 C8 N6 178.3(15) . .
C8 N6 C9 C10 8(2) . .
Ir7 N6 C9 C10 -172.2(14) . .
C8 N6 C9 C12 -174.8(15) . .
Ir7 N6 C9 C12 4.6(18) . .
C7 N5 C10 C9 0(2) . .
Ir6 N5 C10 C9 179.6(12) . .
N6 C9 C10 N5 -4(3) . .
C12 C9 C10 N5 179.1(15) . .
Ir5 O5 C11 N7 8(2) . .
Ir5 O5 C11 C7 179.7(14) . .
O6 N7 C11 O5 -9(3) . .
Ir6 N7 C11 O5 172.4(13) . .
O6 N7 C11 C7 177.8(13) . .
Ir6 N7 C11 C7 0(2) . .
N5 C7 C11 O5 -176.8(16) . .
C8 C7 C11 O5 8(3) . .
N5 C7 C11 N7 -4(2) . .
C8 C7 C11 N7 -178.7(16) . .
O8 N8 C12 O7 -1(2) . .
Ir7 N8 C12 O7 174.1(14) . .
O8 N8 C12 C9 176.5(12) . .
Ir7 N8 C12 C9 -8(2) . .
Ir8 O7 C12 N8 0(2) . .
Ir8 O7 C12 C9 -176.7(13) . .
N6 C9 C12 N8 2(2) . .
C10 C9 C12 N8 178.9(16) . .
N6 C9 C12 O7 179.6(16) . .
C10 C9 C12 O7 -4(3) . .
C17 N9 C13 C14 -4(3) . .
Ir1 N9 C13 C14 -179.0(14) . .
N9 C13 C14 C15 1(3) . .
C13 C14 C15 C16 3(3) . .
C13 C14 C15 C20 -177.0(17) . .
C14 C15 C16 C17 -6(3) . .
C20 C15 C16 C17 174.9(18) . .
C13 N9 C17 C16 2(3) . .
Ir1 N9 C17 C16 176.9(15) . .
C15 C16 C17 N9 3(3) . .
C22 N10 C18 C19 -2(3) . .
Ir6 N10 C18 C19 166.1(16) . .
N10 C18 C19 C20 0(3) . .
C18 C19 C20 C21 0(3) . .
C18 C19 C20 C15 -179.1(18) . .
C16 C15 C20 C19 -164.5(19) . .
C14 C15 C20 C19 16(3) . .
C16 C15 C20 C21 16(3) . .
C14 C15 C20 C21 -163.3(18) . .
C19 C20 C21 C22 1(3) . .
C15 C20 C21 C22 -180.0(18) . .
C20 C21 C22 N10 -2(3) . .
C18 N10 C22 C21 3(3) . .
Ir6 N10 C22 C21 -164.8(16) . .
C27 N11 C23 C24 3(3) . .
Ir2 N11 C23 C24 -171.2(13) . .
N11 C23 C24 C25 1(3) . .
C23 C24 C25 C26 -3(3) . .
C23 C24 C25 C30 180.0(17) . .
C24 C25 C26 C27 0(3) . .
C30 C25 C26 C27 178(2) . .
C25 C26 C27 N11 4(4) . .
C23 N11 C27 C26 -6(3) . .
Ir2 N11 C27 C26 168.7(18) . .
C32 N12 C28 C29 2(3) . .
Ir5 N12 C28 C29 -177.7(16) . .
N12 C28 C29 C30 -2(3) . .
C28 C29 C30 C31 0(3) . .
C28 C29 C30 C25 177.2(19) . .
C24 C25 C30 C31 -173.8(17) . .
C26 C25 C30 C31 9(3) . .
C24 C25 C30 C29 9(3) . .
C26 C25 C30 C29 -168.1(18) . .
C29 C30 C31 C32 1(2) . .
C25 C30 C31 C32 -176.6(16) . .
C28 N12 C32 C31 -2(3) . .
Ir5 N12 C32 C31 178.5(12) . .
C30 C31 C32 N12 0(3) . .
C37 N13 C33 C34 -4(3) . .
Ir3 N13 C33 C34 -174.3(16) . .
N13 C33 C34 C35 6(3) . .
C33 C34 C35 C36 -6(3) . .
C33 C34 C35 C40 178.2(19) . .
C34 C35 C36 C37 5(3) . .
C40 C35 C36 C37 -179(2) . .
C33 N13 C37 C36 3(3) . .
Ir3 N13 C37 C36 173.5(18) . .
C35 C36 C37 N13 -4(4) . .
C42 N14 C38 C39 2(3) . .
Ir8 N14 C38 C39 -173.8(17) . .
N14 C38 C39 C40 -4(4) . .
C38 C39 C40 C41 4(3) . .
C38 C39 C40 C35 -172(2) . .
C34 C35 C40 C41 5(3) . .
C36 C35 C40 C41 -170(2) . .
C34 C35 C40 C39 -178(2) . .
C36 C35 C40 C39 6(3) . .
C39 C40 C41 C42 -3(3) . .
C35 C40 C41 C42 173.6(19) . .
C38 N14 C42 C41 -1(3) . .
Ir8 N14 C42 C41 175.3(14) . .
C40 C41 C42 N14 1(3) . .
C47 N15 C43 C44 3(3) . .
Ir4 N15 C43 C44 174.1(19) . .
N15 C43 C44 C45 -3(4) . .
C43 C44 C45 C46 0(3) . .
C43 C44 C45 C50 180(2) . .
C44 C45 C46 C47 2(3) . .
C50 C45 C46 C47 -177.5(19) . .
C45 C46 C47 N15 -3(4) . .
C43 N15 C47 C46 0(3) . .
Ir4 N15 C47 C46 -171(2) . .
C52 N16 C48 C49 -4(3) . .
Ir7 N16 C48 C49 169.7(17) . .
N16 C48 C49 C50 6(3) . .
C48 C49 C50 C51 -3(3) . .
C48 C49 C50 C45 173.8(18) . .
C46 C45 C50 C49 18(3) . .
C44 C45 C50 C49 -162(2) . .
C46 C45 C50 C51 -165.6(19) . .
C44 C45 C50 C51 15(3) . .
C49 C50 C51 C52 -1(3) . .
C45 C50 C51 C52 -177.6(16) . .
C48 N16 C52 C51 -1(2) . .
Ir7 N16 C52 C51 -173.7(13) . .
C50 C51 C52 N16 3(3) . .
C57 C53 C54 C55 -3.2(19) . .
C58 C53 C54 C55 -173.8(19) . .
Ir1 C53 C54 C55 58.5(12) . .
C57 C53 C54 C59 -176(2) . .
C58 C53 C54 C59 13(3) . .
Ir1 C53 C54 C59 -115(2) . .
C57 C53 C54 Ir1 -61.7(12) . .
C58 C53 C54 Ir1 128(2) . .
C53 C54 C55 C56 2(2) . .
C59 C54 C55 C56 175.5(17) . .
Ir1 C54 C55 C56 60.9(13) . .
C53 C54 C55 C60 -178.6(18) . .
C59 C54 C55 C60 -5(3) . .
Ir1 C54 C55 C60 -119(2) . .
C53 C54 C55 Ir1 -59.3(11) . .
C59 C54 C55 Ir1 114.6(17) . .
C54 C55 C56 C57 1(2) . .
C60 C55 C56 C57 -179.1(17) . .
Ir1 C55 C56 C57 62.3(13) . .
C54 C55 C56 C61 173.8(18) . .
C60 C55 C56 C61 -6(3) . .
Ir1 C55 C56 C61 -124.6(19) . .
C54 C55 C56 Ir1 -61.6(14) . .
C60 C55 C56 Ir1 118.6(18) . .
C61 C56 C57 C62 5(4) . .
C55 C56 C57 C62 177(2) . .
Ir1 C56 C57 C62 -122(2) . .
C61 C56 C57 C53 -175(2) . .
C55 C56 C57 C53 -3(2) . .
Ir1 C56 C57 C53 58.1(14) . .
C61 C56 C57 Ir1 126(2) . .
C55 C56 C57 Ir1 -60.8(12) . .
C54 C53 C57 C62 -176(2) . .
C58 C53 C57 C62 -7(4) . .
Ir1 C53 C57 C62 122(2) . .
C54 C53 C57 C56 4(2) . .
C58 C53 C57 C56 173(2) . .
Ir1 C53 C57 C56 -58.4(14) . .
C54 C53 C57 Ir1 62.2(11) . .
C58 C53 C57 Ir1 -128(2) . .
C67 C63 C64 C69 178.1(19) . .
C68 C63 C64 C69 7(3) . .
Ir2 C63 C64 C69 -121(2) . .
C67 C63 C64 C65 -2(2) . .
C68 C63 C64 C65 -173.4(18) . .
Ir2 C63 C64 C65 58.3(13) . .
C67 C63 C64 Ir2 -60.5(13) . .
C68 C63 C64 Ir2 128(2) . .
C63 C64 C65 C66 6(2) . .
C69 C64 C65 C66 -174(2) . .
Ir2 C64 C65 C66 65.4(12) . .
C63 C64 C65 C70 -180.0(19) . .
C69 C64 C65 C70 0(3) . .
Ir2 C64 C65 C70 -120.5(19) . .
C63 C64 C65 Ir2 -59.5(14) . .
C69 C64 C65 Ir2 120(2) . .
C64 C65 C66 C67 -8(2) . .
C70 C65 C66 C67 179(2) . .
Ir2 C65 C66 C67 56.8(14) . .
C64 C65 C66 C71 178(2) . .
C70 C65 C66 C71 5(3) . .
Ir2 C65 C66 C71 -117(2) . .
C64 C65 C66 Ir2 -64.3(12) . .
C70 C65 C66 Ir2 122(2) . .
C65 C66 C67 C63 7(2) . .
C71 C66 C67 C63 -179(2) . .
Ir2 C66 C67 C63 63.3(14) . .
C65 C66 C67 C72 179(2) . .
C71 C66 C67 C72 -7(3) . .
Ir2 C66 C67 C72 -124(2) . .
C65 C66 C67 Ir2 -56.8(13) . .
C71 C66 C67 Ir2 117(2) . .
C64 C63 C67 C66 -3(2) . .
C68 C63 C67 C66 168.9(17) . .
Ir2 C63 C67 C66 -65.5(14) . .
C64 C63 C67 C72 -175(2) . .
C68 C63 C67 C72 -4(3) . .
Ir2 C63 C67 C72 122(2) . .
C64 C63 C67 Ir2 62.8(15) . .
C68 C63 C67 Ir2 -125.6(18) . .
C77 C73 C74 C75 0(2) . .
C78 C73 C74 C75 -179(2) . .
Ir3 C73 C74 C75 63.2(16) . .
C77 C73 C74 C79 175(2) . .
C78 C73 C74 C79 -4(4) . .
Ir3 C73 C74 C79 -122(2) . .
C77 C73 C74 Ir3 -63.3(14) . .
C78 C73 C74 Ir3 118(3) . .
C73 C74 C75 C76 -1(3) . .
C79 C74 C75 C76 -176(2) . .
Ir3 C74 C75 C76 61.2(15) . .
C73 C74 C75 C80 -179(2) . .
C79 C74 C75 C80 6(4) . .
Ir3 C74 C75 C80 -117(2) . .
C73 C74 C75 Ir3 -62.6(15) . .
C79 C74 C75 Ir3 122(2) . .
C74 C75 C76 C77 3(3) . .
C80 C75 C76 C77 -180(2) . .
Ir3 C75 C76 C77 63.5(17) . .
C74 C75 C76 C81 -178(2) . .
C80 C75 C76 C81 -1(4) . .
Ir3 C75 C76 C81 -118(2) . .
C74 C75 C76 Ir3 -60.9(16) . .
C80 C75 C76 Ir3 117(3) . .
C75 C76 C77 C73 -3(2) . .
C81 C76 C77 C73 178.4(19) . .
Ir3 C76 C77 C73 59.0(14) . .
C75 C76 C77 C82 179(2) . .
C81 C76 C77 C82 0(4) . .
Ir3 C76 C77 C82 -119(3) . .
C75 C76 C77 Ir3 -61.6(16) . .
C81 C76 C77 Ir3 119(2) . .
C74 C73 C77 C76 2(2) . .
C78 C73 C77 C76 -179(2) . .
Ir3 C73 C77 C76 -60.0(14) . .
C74 C73 C77 C82 -180(2) . .
C78 C73 C77 C82 -1(3) . .
Ir3 C73 C77 C82 118(2) . .
C74 C73 C77 Ir3 61.6(14) . .
C78 C73 C77 Ir3 -119(2) . .
C87 C83 C84 C85 5(3) . .
C88 C83 C84 C85 175(2) . .
Ir4 C83 C84 C85 63.3(19) . .
C87 C83 C84 C89 177(2) . .
C88 C83 C84 C89 -12(4) . .
Ir4 C83 C84 C89 -124(2) . .
C87 C83 C84 Ir4 -58.8(17) . .
C88 C83 C84 Ir4 112(2) . .
C83 C84 C85 C86 -5(3) . .
C89 C84 C85 C86 -177(3) . .
Ir4 C84 C85 C86 57(2) . .
C83 C84 C85 C90 -177(2) . .
C89 C84 C85 C90 11(4) . .
Ir4 C84 C85 C90 -115(2) . .
C83 C84 C85 Ir4 -62.5(17) . .
C89 C84 C85 Ir4 125(3) . .
C84 C85 C86 C87 4(3) . .
C90 C85 C86 C87 174(3) . .
Ir4 C85 C86 C87 61.4(17) . .
C84 C85 C86 C91 175(2) . .
C90 C85 C86 C91 -15(5) . .
Ir4 C85 C86 C91 -128(3) . .
C84 C85 C86 Ir4 -58(2) . .
C90 C85 C86 Ir4 113(3) . .
C85 C86 C87 C83 -1(3) . .
C91 C86 C87 C83 -173(2) . .
Ir4 C86 C87 C83 61.7(17) . .
C85 C86 C87 C92 179(3) . .
C91 C86 C87 C92 7(4) . .
Ir4 C86 C87 C92 -119(3) . .
C85 C86 C87 Ir4 -62.4(17) . .
C91 C86 C87 Ir4 125(2) . .
C84 C83 C87 C86 -2(3) . .
C88 C83 C87 C86 -173(2) . .
Ir4 C83 C87 C86 -61.7(17) . .
C84 C83 C87 C92 178(2) . .
C88 C83 C87 C92 8(4) . .
Ir4 C83 C87 C92 119(3) . .
C84 C83 C87 Ir4 59.3(17) . .
C88 C83 C87 Ir4 -111(2) . .
C97 C93 C94 C95 1(2) . .
C98 C93 C94 C95 -172(2) . .
Ir5 C93 C94 C95 64.3(13) . .
C97 C93 C94 C99 173(2) . .
C98 C93 C94 C99 1(3) . .
Ir5 C93 C94 C99 -123(2) . .
C97 C93 C94 Ir5 -63.6(15) . .
C98 C93 C94 Ir5 124(2) . .
C93 C94 C95 C100 172(2) . .
C99 C94 C95 C100 1(4) . .
Ir5 C94 C95 C100 -125(2) . .
C93 C94 C95 C96 -5(2) . .
C99 C94 C95 C96 -177(2) . .
Ir5 C94 C95 C96 57.2(13) . .
C93 C94 C95 Ir5 -62.5(13) . .
C99 C94 C95 Ir5 126(3) . .
C94 C95 C96 C97 8(2) . .
C100 C95 C96 C97 -169(2) . .
Ir5 C95 C96 C97 65.8(14) . .
C94 C95 C96 C101 175(2) . .
C100 C95 C96 C101 -3(4) . .
Ir5 C95 C96 C101 -128(2) . .
C94 C95 C96 Ir5 -57.5(14) . .
C100 C95 C96 Ir5 125(3) . .
C95 C96 C97 C93 -8(2) . .
C101 C96 C97 C93 -175(2) . .
Ir5 C96 C97 C93 55.8(16) . .
C95 C96 C97 C102 -175(2) . .
C101 C96 C97 C102 18(3) . .
Ir5 C96 C97 C102 -111(2) . .
C95 C96 C97 Ir5 -63.6(13) . .
C101 C96 C97 Ir5 129(2) . .
C94 C93 C97 C96 5(2) . .
C98 C93 C97 C96 176(3) . .
Ir5 C93 C97 C96 -55.8(16) . .
C94 C93 C97 C102 172.1(19) . .
C98 C93 C97 C102 -17(4) . .
Ir5 C93 C97 C102 112(2) . .
C94 C93 C97 Ir5 60.3(13) . .
C98 C93 C97 Ir5 -129(3) . .
C107 C103 C104 C105 1(3) . .
C108 C103 C104 C105 -174(2) . .
Ir6 C103 C104 C105 62.8(14) . .
C107 C103 C104 C109 180(3) . .
C108 C103 C104 C109 4(4) . .
Ir6 C103 C104 C109 -118(3) . .
C107 C103 C104 Ir6 -61.7(17) . .
C108 C103 C104 Ir6 123(3) . .
C109 C104 C105 C106 178(3) . .
C103 C104 C105 C106 -3(2) . .
Ir6 C104 C105 C106 59.0(13) . .
C109 C104 C105 C110 -3(4) . .
C103 C104 C105 C110 175(2) . .
Ir6 C104 C105 C110 -122.6(19) . .
C109 C104 C105 Ir6 119(3) . .
C103 C104 C105 Ir6 -62.0(15) . .
C104 C105 C106 C107 4(2) . .
C110 C105 C106 C107 -175(2) . .
Ir6 C105 C106 C107 64.0(16) . .
C104 C105 C106 C111 176(2) . .
C110 C105 C106 C111 -2(3) . .
Ir6 C105 C106 C111 -124(2) . .
C104 C105 C106 Ir6 -60.1(15) . .
C110 C105 C106 Ir6 121.4(19) . .
C105 C106 C107 C103 -3(3) . .
C111 C106 C107 C103 -175(3) . .
Ir6 C106 C107 C103 60.2(19) . .
C105 C106 C107 C112 174(2) . .
C111 C106 C107 C112 2(4) . .
Ir6 C106 C107 C112 -122(3) . .
C105 C106 C107 Ir6 -63.2(13) . .
C111 C106 C107 Ir6 125(3) . .
C104 C103 C107 C106 1(3) . .
C108 C103 C107 C106 176(3) . .
Ir6 C103 C107 C106 -60.1(18) . .
C104 C103 C107 C112 -176(2) . .
C108 C103 C107 C112 -1(5) . .
Ir6 C103 C107 C112 123(3) . .
C104 C103 C107 Ir6 61.3(17) . .
C108 C103 C107 Ir6 -124(3) . .
C117 C113 C114 C115 -3(2) . .
C118 C113 C114 C115 -175.5(18) . .
Ir7 C113 C114 C115 58.8(11) . .
C117 C113 C114 C119 -179.9(17) . .
C118 C113 C114 C119 8(3) . .
Ir7 C113 C114 C119 -118.3(18) . .
C117 C113 C114 Ir7 -61.6(13) . .
C118 C113 C114 Ir7 126(2) . .
C113 C114 C115 C116 4(2) . .
C119 C114 C115 C116 -179.3(18) . .
Ir7 C114 C115 C116 63.2(14) . .
C113 C114 C115 C120 179.9(17) . .
C119 C114 C115 C120 -3(3) . .
Ir7 C114 C115 C120 -120.7(17) . .
C113 C114 C115 Ir7 -59.4(12) . .
C119 C114 C115 Ir7 117.4(19) . .
C114 C115 C116 C117 -3(2) . .
C120 C115 C116 C117 -178.8(19) . .
Ir7 C115 C116 C117 60.7(13) . .
C114 C115 C116 C121 172.1(19) . .
C120 C115 C116 C121 -3(3) . .
Ir7 C115 C116 C121 -124(2) . .
C114 C115 C116 Ir7 -64.0(13) . .
C120 C115 C116 Ir7 121(2) . .
C114 C113 C117 C116 1(2) . .
C118 C113 C117 C116 173.3(19) . .
Ir7 C113 C117 C116 -62.2(12) . .
C114 C113 C117 C122 -176.0(19) . .
C118 C113 C117 C122 -4(3) . .
Ir7 C113 C117 C122 121(2) . .
C114 C113 C117 Ir7 63.3(14) . .
C118 C113 C117 Ir7 -125(2) . .
C115 C116 C117 C113 1(2) . .
C121 C116 C117 C113 -174.4(19) . .
Ir7 C116 C117 C113 62.2(13) . .
C115 C116 C117 C122 178.4(19) . .
C121 C116 C117 C122 3(3) . .
Ir7 C116 C117 C122 -121(2) . .
C115 C116 C117 Ir7 -60.9(14) . .
C121 C116 C117 Ir7 123.4(19) . .
C127 C123 C124 C125 -7(2) . .
C128 C123 C124 C125 -171.9(19) . .
Ir8 C123 C124 C125 59.9(13) . .
C127 C123 C124 C129 176.3(19) . .
C128 C123 C124 C129 11(3) . .
Ir8 C123 C124 C129 -117.3(19) . .
C127 C123 C124 Ir8 -66.4(12) . .
C128 C123 C124 Ir8 128(2) . .
C123 C124 C125 C126 2(2) . .
C129 C124 C125 C126 179(2) . .
Ir8 C124 C125 C126 62.0(15) . .
C123 C124 C125 C130 178.3(18) . .
C129 C124 C125 C130 -5(3) . .
Ir8 C124 C125 C130 -122.1(19) . .
C123 C124 C125 Ir8 -59.6(13) . .
C129 C124 C125 Ir8 117(2) . .
C124 C125 C126 C127 3(2) . .
C130 C125 C126 C127 -172.8(19) . .
Ir8 C125 C126 C127 63.6(13) . .
C124 C125 C126 C131 -177(2) . .
C130 C125 C126 C131 7(3) . .
Ir8 C125 C126 C131 -117(2) . .
C124 C125 C126 Ir8 -60.6(14) . .
C130 C125 C126 Ir8 124(2) . .
C125 C126 C127 C123 -8(2) . .
C131 C126 C127 C123 173(2) . .
Ir8 C126 C127 C123 53.8(15) . .
C125 C126 C127 C132 -179.1(19) . .
C131 C126 C127 C132 1(3) . .
Ir8 C126 C127 C132 -117.7(19) . .
C125 C126 C127 Ir8 -61.5(12) . .
C131 C126 C127 Ir8 119(2) . .
C124 C123 C127 C126 9(2) . .
C128 C123 C127 C126 173(2) . .
Ir8 C123 C127 C126 -55.2(15) . .
C124 C123 C127 C132 -179.5(18) . .
C128 C123 C127 C132 -16(4) . .
Ir8 C123 C127 C132 116.3(19) . .
C124 C123 C127 Ir8 64.2(11) . .
C128 C123 C127 Ir8 -132(3) . .
O10 S1 C133 F2 57(4) . .
O9 S1 C133 F2 -64(4) . .
O11 S1 C133 F2 -180(3) . .
O10 S1 C133 F3 -169(3) . .
O9 S1 C133 F3 70(4) . .
O11 S1 C133 F3 -46(4) . .
O10 S1 C133 F1 -64(3) . .
O9 S1 C133 F1 175(2) . .
O11 S1 C133 F1 59(3) . .
O14 S2 C134 F5 -63(2) . .
O12 S2 C134 F5 62(2) . .
O13 S2 C134 F5 -180(2) . .
O14 S2 C134 F6 60(2) . .
O12 S2 C134 F6 -174.9(19) . .
O13 S2 C134 F6 -56(2) . .
O14 S2 C134 F4 171.1(18) . .
O12 S2 C134 F4 -64(2) . .
O13 S2 C134 F4 55(2) . .
O17 S3 C135 F8 60(3) . .
O16 S3 C135 F8 -175(3) . .
O15 S3 C135 F8 -53(3) . .
O17 S3 C135 F9 -61(3) . .
O16 S3 C135 F9 64(3) . .
O15 S3 C135 F9 -174(3) . .
O17 S3 C135 F7 172(3) . .
O16 S3 C135 F7 -64(3) . .
O15 S3 C135 F7 58(3) . .
O19 S4 C136 F10 -59(3) . .
O20 S4 C136 F10 61(3) . .
O18 S4 C136 F10 -178(2) . .
O19 S4 C136 F12 179(2) . .
O20 S4 C136 F12 -61(3) . .
O18 S4 C136 F12 60(2) . .
O19 S4 C136 F11 56(3) . .
O20 S4 C136 F11 176(3) . .
O18 S4 C136 F11 -63(3) . .
O22 S5 C137 F14 -80(3) . .
O23 S5 C137 F14 60(3) . .
O21 S5 C137 F14 174(3) . .
O22 S5 C137 F15 46(3) . .
O23 S5 C137 F15 -173(3) . .
O21 S5 C137 F15 -59(3) . .
O22 S5 C137 F13 150(3) . .
O23 S5 C137 F13 -70(3) . .
O21 S5 C137 F13 44(3) . .
S7 C139 F19 O27 53(32) 3_765 3_765
F20 C139 F19 O27 84(30) . 3_765
F21 C139 F19 O27 -30(31) . 3_765
O29 C139 F19 O27 -43(34) 3_765 3_765
O28 C139 F19 O27 93(30) 3_765 3_765
C139 C139 F19 O27 -157(31) 3_765 3_765
S7 C139 F19 O27 -154(30) . 3_765
O27 C139 F19 S7 -53(32) 3_765 3_765
F20 C139 F19 S7 30(15) . 3_765
F21 C139 F19 S7 -83(16) . 3_765
O29 C139 F19 S7 -97(17) 3_765 3_765
O28 C139 F19 S7 39(15) 3_765 3_765
C139 C139 F19 S7 149(19) 3_765 3_765
S7 C139 F19 S7 152(17) . 3_765
S7 C139 F21 O29 79(15) 3_765 3_765
O27 C139 F21 O29 -161(9) 3_765 3_765
F19 C139 F21 O29 -155(9) . 3_765
F20 C139 F21 O29 94(9) . 3_765
O28 C139 F21 O29 79(9) 3_765 3_765
C139 C139 F21 O29 -29(8) 3_765 3_765
S7 C139 F21 O29 -37(8) . 3_765
O27 C139 F21 S7 120(14) 3_765 3_765
F19 C139 F21 S7 126(13) . 3_765
F20 C139 F21 S7 15(10) . 3_765
O29 C139 F21 S7 -79(15) 3_765 3_765
O28 C139 F21 S7 0(10) 3_765 3_765
C139 C139 F21 S7 -108(14) 3_765 3_765
S7 C139 F21 S7 -116(13) . 3_765
S7 C139 F20 O28 -76(23) 3_765 3_765
O27 C139 F20 O28 157(14) 3_765 3_765
F19 C139 F20 O28 145(14) . 3_765
F21 C139 F20 O28 -101(14) . 3_765
O29 C139 F20 O28 -74(15) 3_765 3_765
C139 C139 F20 O28 25(15) 3_765 3_765
S7 C139 F20 O28 30(15) . 3_765
O27 C139 F20 S7 -127(20) 3_765 3_765
F19 C139 F20 S7 -139(18) . 3_765
F21 C139 F20 S7 -25(16) . 3_765
O29 C139 F20 S7 2(16) 3_765 3_765
O28 C139 F20 S7 76(23) 3_765 3_765
C139 C139 F20 S7 101(19) 3_765 3_765
S7 C139 F20 S7 106(19) . 3_765
S7 C139 S7 C139 0.06(4) 3_765 3_765
O27 C139 S7 C139 -161(18) 3_765 3_765
F19 C139 S7 C139 -155(16) . 3_765
F20 C139 S7 C139 -42(13) . 3_765
F21 C139 S7 C139 85(14) . 3_765
O29 C139 S7 C139 70(14) 3_765 3_765
O28 C139 S7 C139 -34(13) 3_765 3_765
S7 C139 S7 F20 -131(15) 3_765 3_765
O27 C139 S7 F20 68(5) 3_765 3_765
F19 C139 S7 F20 74(4) . 3_765
F20 C139 S7 F20 -172(3) . 3_765
F21 C139 S7 F20 -46(4) . 3_765
O29 C139 S7 F20 -61(4) 3_765 3_765
O28 C139 S7 F20 -165(4) 3_765 3_765
C139 C139 S7 F20 -131(15) 3_765 3_765
S7 C139 S7 F21 85(14) 3_765 3_765
O27 C139 S7 F21 -76(5) 3_765 3_765
F19 C139 S7 F21 -70(4) . 3_765
F20 C139 S7 F21 43(3) . 3_765
F21 C139 S7 F21 170(3) . 3_765
O29 C139 S7 F21 155(4) 3_765 3_765
O28 C139 S7 F21 51(3) 3_765 3_765
C139 C139 S7 F21 85(14) 3_765 3_765
S7 C139 S7 O28 -140(15) 3_765 .
O27 C139 S7 O28 58(4) 3_765 .
F19 C139 S7 O28 64(4) . .
F20 C139 S7 O28 178(4) . .
F21 C139 S7 O28 -55(4) . .
O29 C139 S7 O28 -70(3) 3_765 .
O28 C139 S7 O28 -175(2) 3_765 .
C139 C139 S7 O28 -141(15) 3_765 .
S7 C139 S7 O27 -16(15) 3_765 .
O27 C139 S7 O27 -177(3) 3_765 .
F19 C139 S7 O27 -171(5) . .
F20 C139 S7 O27 -58(4) . .
F21 C139 S7 O27 69(4) . .
O29 C139 S7 O27 54(4) 3_765 .
O28 C139 S7 O27 -50(3) 3_765 .
C139 C139 S7 O27 -16(15) 3_765 .
S7 C139 S7 O29 102(15) 3_765 .
O27 C139 S7 O29 -59(5) 3_765 .
F19 C139 S7 O29 -53(4) . .
F20 C139 S7 O29 60(4) . .
F21 C139 S7 O29 -173(4) . .
O29 C139 S7 O29 172(2) 3_765 .
O28 C139 S7 O29 67(3) 3_765 .
C139 C139 S7 O29 102(15) 3_765 .
S7 C139 S7 F19 -21(14) 3_765 3_765
O27 C139 S7 F19 177(6) 3_765 3_765
F19 C139 S7 F19 -177(2) . 3_765
F20 C139 S7 F19 -63(3) . 3_765
F21 C139 S7 F19 64(4) . 3_765
O29 C139 S7 F19 49(4) 3_765 3_765
O28 C139 S7 F19 -56(4) 3_765 3_765
C139 C139 S7 F19 -21(14) 3_765 3_765
O27 C139 S7 S7 -161(18) 3_765 3_765
F19 C139 S7 S7 -155(16) . 3_765
F20 C139 S7 S7 -42(13) . 3_765
F21 C139 S7 S7 85(14) . 3_765
O29 C139 S7 S7 70(14) 3_765 3_765
O28 C139 S7 S7 -35(13) 3_765 3_765
C139 C139 S7 S7 -0.06(6) 3_765 3_765
C139 S7 O27 F19 -48(33) 3_765 3_765
F20 S7 O27 F19 91(33) 3_765 3_765
F21 S7 O27 F19 -144(32) 3_765 3_765
O28 S7 O27 F19 82(35) . 3_765
O29 S7 O27 F19 -130(31) . 3_765
C139 S7 O27 F19 -31(33) . 3_765
S7 S7 O27 F19 -32(33) 3_765 3_765
F20 S7 O27 C139 139(16) 3_765 3_765
F21 S7 O27 C139 -95(15) 3_765 3_765
O28 S7 O27 C139 131(17) . 3_765
O29 S7 O27 C139 -82(16) . 3_765
F19 S7 O27 C139 48(33) 3_765 3_765
C139 S7 O27 C139 18(17) . 3_765
S7 S7 O27 C139 16(15) 3_765 3_765
C139 S7 O28 F20 91(25) 3_765 3_765
F21 S7 O28 F20 -88(14) 3_765 3_765
O27 S7 O28 F20 29(16) . 3_765
O29 S7 O28 F20 -118(14) . 3_765
F19 S7 O28 F20 41(16) 3_765 3_765
C139 S7 O28 F20 147(14) . 3_765
S7 S7 O28 F20 143(14) 3_765 3_765
F20 S7 O28 C139 -91(25) 3_765 3_765
F21 S7 O28 C139 -179(100) 3_765 3_765
O27 S7 O28 C139 -62(20) . 3_765
O29 S7 O28 C139 151(20) . 3_765
F19 S7 O28 C139 -50(17) 3_765 3_765
C139 S7 O28 C139 56(19) . 3_765
S7 S7 O28 C139 52(18) 3_765 3_765
C139 S7 O29 F21 -83(14) 3_765 3_765
F20 S7 O29 F21 98(8) 3_765 3_765
O28 S7 O29 F21 116(8) . 3_765
O27 S7 O29 F21 -32(10) . 3_765
F19 S7 O29 F21 -41(10) 3_765 3_765
C139 S7 O29 F21 -142(8) . 3_765
S7 S7 O29 F21 -136(8) 3_765 3_765
F20 S7 O29 C139 -179(100) 3_765 3_765
F21 S7 O29 C139 83(14) 3_765 3_765
O28 S7 O29 C139 -161(13) . 3_765
O27 S7 O29 C139 51(13) . 3_765
F19 S7 O29 C139 42(11) 3_765 3_765
C139 S7 O29 C139 -59(12) . 3_765
S7 S7 O29 C139 -53(11) 3_765 3_765
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 0.500 0.002 0.000 1982.5 543.5
2 0.000 -0.102 0.500 1982.6 537.2
3 0.869 0.160 0.918 69.9 14.3
4 0.714 0.145 0.634 6.5 -2.4
5 0.369 0.340 0.418 69.9 12.7
6 0.214 0.355 0.134 6.5 -2.3
7 0.631 0.660 0.582 69.9 8.1
8 0.786 0.645 0.866 5.7 -1.0
9 0.131 0.840 0.082 69.9 8.3
10 0.286 0.855 0.366 5.7 -0.9
