#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:22:36 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178506 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/80/4068073.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_4068073
loop_
_publ_author_name
'Han, Ying-Feng'
'Lin, Yue-Jian'
'Hor, T. S. Andy'
'Jin, Guo-Xin'
_publ_section_title
;
 Efficient Route to Organometallic Cage Formation via C--H
 Activation-Directed Muticomponent Assembly Accompanying Aromatic Guest
 Encapsulation
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              995
_journal_paper_doi               10.1021/om201074k
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C180 H168 Cl6 F18 Ir6 N18 O19 S6'
_chemical_formula_weight         4787.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 131.3530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   54.785(4)
_cell_length_b                   25.759(2)
_cell_length_c                   38.850(5)
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.16
_cell_measurement_theta_min      2.18
_cell_volume                     41155(7)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1095
_diffrn_reflns_av_sigmaI/netI    0.2283
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            97391
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         0.93
_diffrn_standards_decay_%        6.54
_exptl_absorpt_coefficient_mu    4.081
_exptl_absorpt_correction_T_max  0.7918
_exptl_absorpt_correction_T_min  0.5270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             18784
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_platon_squeeze_details          ' '
_refine_diff_density_max         2.964
_refine_diff_density_min         -1.731
_refine_diff_density_rms         0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.828
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1911
_refine_ls_number_reflns         35300
_refine_ls_number_restraints     287
_refine_ls_restrained_S_all      0.837
_refine_ls_R_factor_all          0.2039
_refine_ls_R_factor_gt           0.0878
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1362P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2105
_refine_ls_wR_factor_ref         0.2523
_reflns_number_gt                12839
_reflns_number_total             35300
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om201074k_si_001.cif
_cod_data_source_block           6_4b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4068073
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ir1 Ir 0.044394(17) 1.04444(2) 0.14955(3) 0.0453(2) Uani 1 1 d .
Ir2 Ir 0.06752(2) 0.77727(3) 0.18471(3) 0.0606(2) Uani 1 1 d .
Ir3 Ir 0.20502(3) 1.08019(3) 0.00109(4) 0.0845(3) Uani 1 1 d .
Ir4 Ir 0.14766(2) 0.82557(3) -0.07115(3) 0.0678(3) Uani 1 1 d .
Ir5 Ir 0.364430(19) 1.05021(3) 0.44183(3) 0.0560(2) Uani 1 1 d .
Ir6 Ir 0.374788(19) 0.80013(3) 0.38334(3) 0.0545(2) Uani 1 1 d .
N1 N 0.0185(3) 1.0106(5) 0.0850(4) 0.041(3) Uani 1 1 d U
N2 N 0.0984(4) 0.8113(5) 0.2516(6) 0.060(4) Uani 1 1 d .
N3 N 0.2460(5) 1.0338(7) 0.0343(7) 0.087(6) Uani 1 1 d .
N4 N 0.1063(4) 0.8752(7) -0.0996(5) 0.073(5) Uani 1 1 d .
N5 N 0.3486(4) 1.0002(5) 0.4657(6) 0.063(4) Uani 1 1 d .
N6 N 0.3937(4) 0.8512(6) 0.3633(5) 0.059(4) Uani 1 1 d .
N7 N 0.0861(4) 1.0481(6) 0.1564(6) 0.064(4) Uani 1 1 d .
N8 N 0.2055(5) 1.0670(6) 0.0540(7) 0.068(5) Uani 1 1 d .
N9 N 0.3208(4) 1.0438(6) 0.3772(7) 0.078(6) Uani 1 1 d .
N10 N 0.1748(3) 1.0578(4) 0.1507(4) 0.037(3) Uani 1 1 d .
N11 N 0.2319(4) 1.0612(5) 0.2041(6) 0.057(4) Uani 1 1 d .
N12 N 0.2033(4) 1.0546(5) 0.2300(5) 0.048(4) Uani 1 1 d .
N13 N 0.1048(4) 0.7882(5) 0.1833(5) 0.048(4) Uani 1 1 d .
N14 N 0.1585(4) 0.8192(6) -0.0078(5) 0.052(4) Uani 1 1 d .
N15 N 0.3287(4) 0.8142(5) 0.3243(7) 0.065(5) Uani 1 1 d .
N16 N 0.1637(3) 0.7996(4) 0.1248(5) 0.036(3) Uani 1 1 d .
N17 N 0.2196(4) 0.8043(5) 0.1593(6) 0.051(4) Uani 1 1 d .
N18 N 0.2054(4) 0.8015(4) 0.2060(5) 0.041(3) Uani 1 1 d .
O1 O 0.0560(5) 0.8426(13) 0.4860(8) 0.216(13) Uani 1 1 d .
O2 O 0.1098(5) 0.8709(7) 0.5403(8) 0.176(11) Uani 1 1 d .
O3 O 0.0673(10) 0.9122(11) 0.5258(9) 0.32(3) Uani 1 1 d .
O4 O 0.0710(3) 0.9713(5) 0.3401(5) 0.086(4) Uiso 1 1 d D
O5 O 0.0595(4) 0.9041(7) 0.2791(6) 0.142(7) Uiso 1 1 d D
O6 O 0.0211(4) 0.9586(10) 0.2686(8) 0.37(3) Uiso 1 1 d D
O7 O 0.3780(7) 0.0523(12) 0.2643(10) 0.228(13) Uiso 1 1 d D
O8 O 0.3329(10) 0.078(2) 0.2565(19) 0.57(5) Uiso 1 1 d D
O9 O 0.3776(10) 0.0313(19) 0.3238(10) 0.40(3) Uiso 1 1 d D
O10 O 0.2736(5) 0.8941(7) 0.1081(7) 0.174(9) Uiso 1 1 d D
O11 O 0.3029(8) 0.8688(14) 0.0855(12) 0.76(8) Uiso 1 1 d D
O12 O 0.2662(4) 0.8083(6) 0.0756(6) 0.127(6) Uiso 1 1 d D
O13 O 0.0365(4) 0.6672(6) 0.9815(10) 0.191(12) Uani 1 1 d D
O14 O 0.0491(10) 0.761(2) 1.0337(12) 0.39(3) Uani 1 1 d D
O15 O 0.0066(4) 0.7356(9) 0.9458(12) 0.31(2) Uani 1 1 d D
S1 S 0.0777(2) 0.8819(3) 0.5083(3) 0.119(3) Uani 1 1 d .
S2 S 0.0560(3) 0.9398(5) 0.3072(5) 0.222(6) Uiso 1 1 d D
S3 S 0.3576(5) 0.0367(8) 0.2757(8) 0.325(10) Uiso 1 1 d D
S4 S 0.2845(2) 0.8510(5) 0.1002(4) 0.287(10) Uani 1 1 d D
S5 S 0.0385(3) 0.7252(7) 0.9952(4) 0.267(9) Uani 1 1 d D
F1 F 0.0422(3) 0.9410(7) 0.4335(5) 0.133(6) Uani 1 1 d D
F2 F 0.0881(5) 0.9597(8) 0.4816(11) 0.30(2) Uani 1 1 d D
F3 F 0.0768(7) 0.8911(14) 0.4440(10) 0.33(2) Uani 1 1 d D
F4 F 0.0301(3) 0.8897(5) 0.3330(5) 0.119(5) Uiso 1 1 d D
F5 F 0.0268(6) 0.8518(9) 0.2830(7) 0.37(2) Uiso 1 1 d D
F6 F 0.0704(5) 0.8507(8) 0.3508(8) 0.265(12) Uiso 1 1 d D
F7 F 0.3302(7) -0.0358(12) 0.2134(9) 0.300(15) Uiso 1 1 d D
F8 F 0.3762(6) -0.0558(13) 0.2741(10) 0.295(14) Uiso 1 1 d D
F9 F 0.3365(7) -0.0486(12) 0.2730(10) 0.282(13) Uiso 1 1 d D
F10 F 0.3417(5) 0.8645(8) 0.1796(7) 0.258(12) Uiso 1 1 d D
F11 F 0.3109(8) 0.8160(14) 0.1796(10) 0.52(3) Uiso 1 1 d D
F12 F 0.3338(4) 0.7899(7) 0.1541(6) 0.190(8) Uiso 1 1 d D
F13 F 0.0615(4) 0.7957(7) 0.9796(7) 0.210(11) Uani 1 1 d D
F14 F 0.0942(4) 0.7314(7) 1.0230(9) 0.233(13) Uani 1 1 d D
F15 F 0.0527(9) 0.7160(13) 0.9455(10) 0.299(16) Uani 1 1 d D
C1 C 0.0563(4) 0.9658(5) 0.1641(6) 0.036(4) Uani 1 1 d U
C2 C 0.0380(4) 0.9361(7) 0.1248(7) 0.061(5) Uani 1 1 d U
C3 C 0.0398(4) 0.8793(6) 0.1267(6) 0.042(4) Uani 1 1 d .
H3 H 0.0288 0.8596 0.1002 0.050 Uiso 1 1 calc R
C4 C 0.0577(4) 0.8567(6) 0.1681(7) 0.051(5) Uani 1 1 d U
C5 C 0.0778(5) 0.8875(8) 0.2093(9) 0.080(7) Uani 1 1 d .
C6 C 0.0753(5) 0.9431(6) 0.2044(7) 0.060(5) Uani 1 1 d .
H6 H 0.0875 0.9636 0.2306 0.072 Uiso 1 1 calc R
C7 C 0.0182(4) 0.9635(7) 0.0818(6) 0.046(4) Uani 1 1 d .
H7 H 0.0062 0.9466 0.0537 0.055 Uiso 1 1 calc R
C8 C -0.0018(4) 1.0414(7) 0.0422(7) 0.055(5) Uani 1 1 d .
C9 C 0.0057(4) 1.0929(6) 0.0401(6) 0.045(4) Uani 1 1 d .
H9 H 0.0255 1.1061 0.0660 0.054 Uiso 1 1 calc R
C10 C -0.0137(5) 1.1250(7) 0.0032(7) 0.057(5) Uani 1 1 d .
H10 H -0.0075 1.1589 0.0039 0.069 Uiso 1 1 calc R
C11 C -0.0430(6) 1.1048(8) -0.0352(8) 0.073(7) Uani 1 1 d .
H11 H -0.0573 1.1251 -0.0613 0.088 Uiso 1 1 calc R
C12 C -0.0506(5) 1.0542(11) -0.0342(7) 0.081(8) Uani 1 1 d .
H12 H -0.0700 1.0411 -0.0610 0.098 Uiso 1 1 calc R
C13 C -0.0322(4) 1.0215(6) 0.0027(7) 0.061(6) Uani 1 1 d .
H13 H -0.0391 0.9882 0.0019 0.074 Uiso 1 1 calc R
C14 C 0.0980(6) 0.8591(8) 0.2494(8) 0.076(6) Uani 1 1 d .
H14 H 0.1123 0.8774 0.2768 0.091 Uiso 1 1 calc R
C15 C 0.1181(4) 0.7808(6) 0.2922(5) 0.076(6) Uani 1 1 d GU
C16 C 0.1157(4) 0.7947(6) 0.3239(6) 0.102(8) Uani 1 1 d GU
H16 H 0.1012 0.8206 0.3170 0.122 Uiso 1 1 calc R
C17 C 0.1345(5) 0.7704(8) 0.3657(6) 0.146(12) Uani 1 1 d GU
H17 H 0.1329 0.7798 0.3872 0.176 Uiso 1 1 calc R
C18 C 0.1559(5) 0.7323(8) 0.3758(6) 0.133(10) Uani 1 1 d GU
H18 H 0.1687 0.7159 0.4042 0.159 Uiso 1 1 calc R
C19 C 0.1583(4) 0.7185(7) 0.3441(7) 0.153(12) Uani 1 1 d GU
H19 H 0.1728 0.6926 0.3510 0.183 Uiso 1 1 calc R
C20 C 0.1394(4) 0.7427(6) 0.3023(6) 0.109(8) Uani 1 1 d GU
H20 H 0.1411 0.7333 0.2808 0.130 Uiso 1 1 calc R
C21 C 0.1875(6) 1.0101(9) -0.0204(7) 0.068(6) Uani 1 1 d U
C22 C 0.2081(6) 0.9651(10) -0.0054(7) 0.074(7) Uani 1 1 d .
C23 C 0.1994(5) 0.9151(7) -0.0199(7) 0.053(5) Uani 1 1 d .
H23 H 0.2155 0.8910 -0.0105 0.064 Uiso 1 1 calc R
C24 C 0.1685(6) 0.8998(7) -0.0474(7) 0.060(6) Uani 1 1 d .
C25 C 0.1442(6) 0.9412(10) -0.0628(7) 0.073(7) Uani 1 1 d .
C26 C 0.1539(7) 0.9920(7) -0.0502(8) 0.078(7) Uani 1 1 d .
H26 H 0.1378 1.0167 -0.0616 0.094 Uiso 1 1 calc R
C27 C 0.2413(7) 0.9847(9) 0.0274(10) 0.095(8) Uani 1 1 d .
H27 H 0.2589 0.9620 0.0430 0.114 Uiso 1 1 calc R
C28 C 0.2812(5) 1.0486(8) 0.0688(9) 0.099(9) Uani 1 1 d GD
C29 C 0.2938(6) 1.0829(8) 0.0576(8) 0.126(10) Uani 1 1 d G
H29 H 0.2809 1.0958 0.0279 0.151 Uiso 1 1 calc R
C30 C 0.3252(7) 1.0985(7) 0.0898(11) 0.166(17) Uani 1 1 d G
H30 H 0.3338 1.1220 0.0822 0.200 Uiso 1 1 calc R
C31 C 0.3440(6) 1.0797(10) 0.1332(10) 0.179(17) Uiso 1 1 d G
H31 H 0.3655 1.0904 0.1553 0.215 Uiso 1 1 calc R
C32 C 0.3314(7) 1.0454(10) 0.1444(8) 0.175(16) Uani 1 1 d G
H32 H 0.3443 1.0325 0.1742 0.210 Uiso 1 1 calc R
C33 C 0.3000(7) 1.0298(7) 0.1122(10) 0.122(11) Uani 1 1 d GD
H33 H 0.2914 1.0063 0.1199 0.146 Uiso 1 1 calc R
C34 C 0.1118(6) 0.9235(10) -0.0904(7) 0.085(8) Uani 1 1 d .
H34 H 0.0949 0.9464 -0.1016 0.102 Uiso 1 1 calc R
C35 C 0.0737(5) 0.8527(9) -0.1301(6) 0.104(9) Uani 1 1 d GU
C36 C 0.0664(5) 0.8043(8) -0.1233(6) 0.117(11) Uani 1 1 d G
H36 H 0.0829 0.7833 -0.0994 0.141 Uiso 1 1 calc R
C37 C 0.0344(6) 0.7873(7) -0.1522(7) 0.154(15) Uani 1 1 d G
H37 H 0.0294 0.7549 -0.1477 0.184 Uiso 1 1 calc R
C38 C 0.0097(5) 0.8187(8) -0.1880(7) 0.130(11) Uiso 1 1 d G
H38 H -0.0117 0.8073 -0.2074 0.156 Uiso 1 1 calc R
C39 C 0.0171(5) 0.8670(8) -0.1948(6) 0.132(11) Uiso 1 1 d G
H39 H 0.0006 0.8880 -0.2187 0.159 Uiso 1 1 calc R
C40 C 0.0491(6) 0.8840(7) -0.1659(7) 0.106(9) Uani 1 1 d G
H40 H 0.0540 0.9164 -0.1704 0.127 Uiso 1 1 calc R
C41 C 0.3698(4) 0.9774(5) 0.4250(6) 0.040(4) Uani 1 1 d U
C42 C 0.3603(4) 0.9353(6) 0.4364(6) 0.046(5) Uani 1 1 d .
C43 C 0.3610(4) 0.8843(7) 0.4256(5) 0.053(5) Uani 1 1 d .
H43 H 0.3529 0.8582 0.4321 0.063 Uiso 1 1 calc R
C44 C 0.3732(4) 0.8717(5) 0.4057(6) 0.042(4) Uani 1 1 d .
C45 C 0.3829(4) 0.9149(6) 0.3947(6) 0.048(5) Uani 1 1 d .
C46 C 0.3818(4) 0.9657(7) 0.4043(6) 0.057(6) Uani 1 1 d .
H46 H 0.3892 0.9920 0.3968 0.069 Uiso 1 1 calc R
C47 C 0.3498(5) 0.9500(7) 0.4617(7) 0.073(6) Uani 1 1 d .
H47 H 0.3446 0.9258 0.4737 0.088 Uiso 1 1 calc R
C48 C 0.3389(4) 1.0166(7) 0.4910(6) 0.075(6) Uani 1 1 d G
C49 C 0.3169(4) 1.0557(6) 0.4760(6) 0.088(7) Uani 1 1 d GU
H49 H 0.3065 1.0713 0.4478 0.106 Uiso 1 1 calc R
C50 C 0.3103(4) 1.0718(6) 0.5027(8) 0.139(12) Uani 1 1 d GU
H50 H 0.2954 1.0984 0.4925 0.167 Uiso 1 1 calc R
C51 C 0.3256(5) 1.0488(8) 0.5442(8) 0.120(12) Uani 1 1 d G
H51 H 0.3210 1.0598 0.5623 0.145 Uiso 1 1 calc R
C52 C 0.3475(5) 1.0097(9) 0.5592(6) 0.169(14) Uani 1 1 d GU
H52 H 0.3579 0.9941 0.5874 0.203 Uiso 1 1 calc R
C53 C 0.3541(4) 0.9936(7) 0.5325(6) 0.118(9) Uani 1 1 d GU
H53 H 0.3690 0.9670 0.5427 0.141 Uiso 1 1 calc R
C54 C 0.3937(4) 0.8984(7) 0.3687(7) 0.063(6) Uani 1 1 d .
H54 H 0.3998 0.9223 0.3577 0.075 Uiso 1 1 calc R
C55 C 0.4074(5) 0.8338(6) 0.3418(6) 0.058(5) Uani 1 1 d G
C56 C 0.4390(5) 0.8469(8) 0.3658(6) 0.24(2) Uiso 1 1 d G
H56 H 0.4507 0.8640 0.3938 0.290 Uiso 1 1 calc R
C57 C 0.4536(5) 0.8350(9) 0.3491(9) 0.28(3) Uiso 1 1 d G
H57 H 0.4752 0.8439 0.3655 0.339 Uiso 1 1 calc R
C58 C 0.4366(6) 0.8100(7) 0.3083(9) 0.109(11) Uani 1 1 d G
H58 H 0.4466 0.8018 0.2968 0.130 Uiso 1 1 calc R
C59 C 0.4050(6) 0.7969(7) 0.2843(7) 0.128(10) Uani 1 1 d GU
H59 H 0.3934 0.7798 0.2563 0.154 Uiso 1 1 calc R
C60 C 0.3905(4) 0.8088(7) 0.3010(6) 0.164(13) Uiso 1 1 d G
H60 H 0.3688 0.7999 0.2846 0.196 Uiso 1 1 calc R
C61 C 0.1765(4) 1.0537(5) 0.1864(5) 0.033(4) Uani 1 1 d .
C62 C 0.2035(5) 1.0595(5) 0.1623(6) 0.034(4) Uani 1 1 d .
C63 C 0.2295(5) 1.0562(6) 0.2362(7) 0.050(5) Uani 1 1 d .
C64 C 0.0866(5) 1.0502(8) 0.1228(7) 0.070(6) Uani 1 1 d .
H64 H 0.0670 1.0496 0.0926 0.084 Uiso 1 1 calc R
C65 C 0.1161(4) 1.0534(6) 0.1316(6) 0.047(5) Uani 1 1 d .
H65 H 0.1159 1.0563 0.1075 0.056 Uiso 1 1 calc R
C66 C 0.1450(4) 1.0522(6) 0.1760(5) 0.035(4) Uani 1 1 d .
C67 C 0.1448(4) 1.0479(7) 0.2121(6) 0.053(5) Uani 1 1 d .
H67 H 0.1643 1.0468 0.2424 0.063 Uiso 1 1 calc R
C68 C 0.1151(4) 1.0454(6) 0.2019(6) 0.048(4) Uani 1 1 d U
H68 H 0.1147 1.0419 0.2253 0.058 Uiso 1 1 calc R
C69 C 0.1770(5) 1.0634(7) 0.0453(6) 0.061(5) Uani 1 1 d .
H69 H 0.1575 1.0618 0.0150 0.073 Uiso 1 1 calc R
C70 C 0.1762(4) 1.0622(6) 0.0800(6) 0.045(4) Uani 1 1 d .
H70 H 0.1563 1.0596 0.0727 0.054 Uiso 1 1 calc R
C71 C 0.2036(5) 1.0646(5) 0.1244(7) 0.041(4) Uani 1 1 d .
C72 C 0.2335(5) 1.0676(7) 0.1350(7) 0.055(5) Uani 1 1 d .
H72 H 0.2530 1.0686 0.1653 0.066 Uiso 1 1 calc R
C73 C 0.2330(7) 1.0692(8) 0.0969(11) 0.085(7) Uani 1 1 d .
H73 H 0.2525 1.0717 0.1031 0.102 Uiso 1 1 calc R
C74 C 0.2920(6) 1.0376(6) 0.3644(9) 0.078(7) Uani 1 1 d .
H74 H 0.2914 1.0308 0.3874 0.094 Uiso 1 1 calc R
C75 C 0.2617(5) 1.0404(6) 0.3189(7) 0.046(4) Uani 1 1 d .
H75 H 0.2422 1.0355 0.3124 0.055 Uiso 1 1 calc R
C76 C 0.2622(4) 1.0502(7) 0.2864(7) 0.052(5) Uani 1 1 d .
C77 C 0.2905(6) 1.0563(9) 0.2954(8) 0.091(7) Uani 1 1 d .
H77 H 0.2908 1.0646 0.2723 0.109 Uiso 1 1 calc R
C78 C 0.3191(5) 1.0497(7) 0.3405(8) 0.071(6) Uiso 1 1 d .
H78 H 0.3385 1.0492 0.3464 0.085 Uiso 1 1 calc R
C79 C 0.1738(4) 0.7987(5) 0.1663(7) 0.040(4) Uani 1 1 d U
C80 C 0.1890(4) 0.8043(4) 0.1251(5) 0.025(4) Uani 1 1 d .
C81 C 0.2278(4) 0.8030(6) 0.2016(7) 0.046(5) Uani 1 1 d .
C82 C 0.0954(5) 0.7824(7) 0.1394(7) 0.067(6) Uani 1 1 d .
H82 H 0.0737 0.7756 0.1140 0.080 Uiso 1 1 calc R
C83 C 0.1169(4) 0.7864(6) 0.1337(7) 0.050(5) Uani 1 1 d .
H83 H 0.1102 0.7836 0.1047 0.060 Uiso 1 1 calc R
C84 C 0.1501(5) 0.7950(6) 0.1726(7) 0.051(5) Uani 1 1 d .
C85 C 0.1591(5) 0.8009(7) 0.2146(6) 0.058(5) Uani 1 1 d .
H85 H 0.1805 0.8081 0.2406 0.070 Uiso 1 1 calc R
C86 C 0.1359(6) 0.7959(7) 0.2171(8) 0.062(5) Uani 1 1 d .
H86 H 0.1427 0.7981 0.2462 0.074 Uiso 1 1 calc R
C87 C 0.1913(6) 0.8155(7) 0.0290(8) 0.073(6) Uani 1 1 d .
H87 H 0.2066 0.8150 0.0256 0.087 Uiso 1 1 calc R
C88 C 0.2003(5) 0.8126(7) 0.0726(9) 0.077(7) Uani 1 1 d .
H88 H 0.2224 0.8137 0.0981 0.092 Uiso 1 1 calc R
C89 C 0.1792(5) 0.8082(6) 0.0811(6) 0.048(5) Uani 1 1 d .
C90 C 0.1441(4) 0.8117(6) 0.0368(6) 0.048(5) Uani 1 1 d .
H90 H 0.1276 0.8100 0.0377 0.058 Uiso 1 1 calc R
C91 C 0.1359(5) 0.8174(7) -0.0059(7) 0.057(5) Uani 1 1 d .
H91 H 0.1142 0.8199 -0.0327 0.068 Uiso 1 1 calc R
C92 C 0.3050(5) 0.8127(7) 0.3250(6) 0.059(5) Uani 1 1 d .
H92 H 0.3109 0.8138 0.3536 0.071 Uiso 1 1 calc R
C93 C 0.2720(5) 0.8095(7) 0.2872(7) 0.065(6) Uani 1 1 d .
H93 H 0.2568 0.8079 0.2907 0.078 Uiso 1 1 calc R
C94 C 0.2622(4) 0.8089(6) 0.2425(6) 0.043(4) Uani 1 1 d .
C95 C 0.2857(5) 0.8114(8) 0.2413(7) 0.067(6) Uani 1 1 d .
H95 H 0.2807 0.8117 0.2133 0.081 Uiso 1 1 calc R
C96 C 0.3184(5) 0.8134(7) 0.2826(8) 0.069(6) Uani 1 1 d .
H96 H 0.3342 0.8143 0.2802 0.083 Uiso 1 1 calc R
C97 C 0.0255(4) 1.1237(7) 0.1462(7) 0.057(5) Uani 1 1 d .
C98 C 0.0028(5) 1.0849(7) 0.1358(8) 0.058(5) Uani 1 1 d .
C99 C 0.0176(5) 1.0503(8) 0.1719(9) 0.088(8) Uani 1 1 d .
C100 C 0.0509(5) 1.0674(8) 0.2089(7) 0.071(6) Uani 1 1 d .
C101 C 0.0555(4) 1.1130(5) 0.1917(5) 0.031(4) Uiso 1 1 d .
C102 C 0.0182(5) 1.1729(7) 0.1213(8) 0.079(7) Uani 1 1 d .
H10A H -0.0001 1.1679 0.0893 0.118 Uiso 1 1 calc R
H10B H 0.0368 1.1834 0.1254 0.118 Uiso 1 1 calc R
H10C H 0.0131 1.1993 0.1332 0.118 Uiso 1 1 calc R
C103 C -0.0321(4) 1.0822(8) 0.0901(6) 0.069(6) Uani 1 1 d .
H10D H -0.0370 1.0474 0.0785 0.103 Uiso 1 1 calc R
H10E H -0.0347 1.1054 0.0686 0.103 Uiso 1 1 calc R
H10F H -0.0468 1.0922 0.0946 0.103 Uiso 1 1 calc R
C104 C 0.0036(6) 1.0069(8) 0.1799(9) 0.096(8) Uani 1 1 d .
H10G H 0.0206 0.9834 0.2023 0.144 Uiso 1 1 calc R
H10H H -0.0124 0.9886 0.1517 0.144 Uiso 1 1 calc R
H10I H -0.0064 1.0209 0.1909 0.144 Uiso 1 1 calc R
C105 C 0.0749(5) 1.0463(8) 0.2582(6) 0.076(6) Uani 1 1 d U
H10J H 0.0733 1.0666 0.2774 0.114 Uiso 1 1 calc R
H10K H 0.0966 1.0485 0.2695 0.114 Uiso 1 1 calc R
H10L H 0.0698 1.0108 0.2584 0.114 Uiso 1 1 calc R
C106 C 0.0858(4) 1.1457(7) 0.2209(8) 0.075(6) Uani 1 1 d .
H10M H 0.0920 1.1548 0.2036 0.112 Uiso 1 1 calc R
H10N H 0.1030 1.1264 0.2476 0.112 Uiso 1 1 calc R
H10O H 0.0817 1.1767 0.2301 0.112 Uiso 1 1 calc R
C107 C 0.0578(5) 0.6982(7) 0.1951(8) 0.078(7) Uani 1 1 d .
C108 C 0.0350(6) 0.7345(9) 0.1886(9) 0.079(7) Uani 1 1 d U
C109 C 0.0165(6) 0.7564(8) 0.1482(10) 0.084(7) Uani 1 1 d U
C110 C 0.0279(5) 0.7344(7) 0.1243(8) 0.074(6) Uani 1 1 d .
C111 C 0.0531(5) 0.6979(7) 0.1555(7) 0.066(6) Uani 1 1 d U
C112 C 0.0802(6) 0.6604(8) 0.2396(10) 0.117(9) Uani 1 1 d U
H11A H 0.0999 0.6780 0.2640 0.175 Uiso 1 1 calc R
H11B H 0.0853 0.6294 0.2317 0.175 Uiso 1 1 calc R
H11C H 0.0685 0.6513 0.2493 0.175 Uiso 1 1 calc R
C113 C 0.0298(7) 0.7428(12) 0.2204(10) 0.143(11) Uiso 1 1 d .
H11D H 0.0157 0.7161 0.2162 0.215 Uiso 1 1 calc R
H11E H 0.0199 0.7761 0.2147 0.215 Uiso 1 1 calc R
H11F H 0.0503 0.7416 0.2513 0.215 Uiso 1 1 calc R
C114 C -0.0101(5) 0.7970(8) 0.1265(8) 0.091(7) Uani 1 1 d .
H11G H -0.0304 0.7825 0.1001 0.137 Uiso 1 1 calc R
H11H H -0.0047 0.8264 0.1174 0.137 Uiso 1 1 calc R
H11I H -0.0119 0.8078 0.1484 0.137 Uiso 1 1 calc R
C115 C 0.0095(6) 0.7423(10) 0.0726(8) 0.107(9) Uani 1 1 d .
H11J H 0.0244 0.7378 0.0676 0.161 Uiso 1 1 calc R
H11K H 0.0006 0.7767 0.0636 0.161 Uiso 1 1 calc R
H11L H -0.0077 0.7174 0.0548 0.161 Uiso 1 1 calc R
C116 C 0.0675(6) 0.6630(8) 0.1432(9) 0.117(10) Uani 1 1 d .
H11M H 0.0781 0.6831 0.1356 0.176 Uiso 1 1 calc R
H11N H 0.0507 0.6422 0.1173 0.176 Uiso 1 1 calc R
H11O H 0.0831 0.6407 0.1688 0.176 Uiso 1 1 calc R
C117 C 0.2181(3) 1.1634(4) -0.0029(4) 0.113(9) Uani 1 1 d GU
C118 C 0.2068(3) 1.1350(4) -0.0429(4) 0.114(10) Uani 1 1 d G
C119 C 0.1738(3) 1.1195(4) -0.0673(4) 0.097(8) Uiso 1 1 d G
C120 C 0.1647(3) 1.1382(4) -0.0423(4) 0.108(8) Uiso 1 1 d G
C121 C 0.1921(3) 1.1654(4) -0.0025(4) 0.112(9) Uiso 1 1 d G
C122 C 0.2518(4) 1.1872(6) 0.0329(6) 0.139(12) Uani 1 1 d G
H12A H 0.2554 1.1953 0.0601 0.209 Uiso 1 1 calc R
H12B H 0.2533 1.2184 0.0209 0.209 Uiso 1 1 calc R
H12C H 0.2680 1.1630 0.0404 0.209 Uiso 1 1 calc R
C123 C 0.2265(5) 1.1234(7) -0.0571(6) 0.171(14) Uani 1 1 d G
H12D H 0.2448 1.1020 -0.0342 0.256 Uiso 1 1 calc R
H12E H 0.2340 1.1554 -0.0599 0.256 Uiso 1 1 calc R
H12F H 0.2130 1.1056 -0.0860 0.256 Uiso 1 1 calc R
C124 C 0.1522(4) 1.0885(7) -0.1119(6) 0.146(12) Uani 1 1 d G
H12G H 0.1466 1.1096 -0.1366 0.219 Uiso 1 1 calc R
H12H H 0.1328 1.0780 -0.1182 0.219 Uiso 1 1 calc R
H12I H 0.1637 1.0582 -0.1089 0.219 Uiso 1 1 calc R
C125 C 0.1317(4) 1.1307(6) -0.0557(6) 0.195(19) Uani 1 1 d G
H12J H 0.1346 1.1291 -0.0286 0.292 Uiso 1 1 calc R
H12K H 0.1221 1.0989 -0.0727 0.292 Uiso 1 1 calc R
H12L H 0.1177 1.1593 -0.0744 0.292 Uiso 1 1 calc R
C126 C 0.1933(4) 1.1917(6) 0.0338(6) 0.130(10) Uani 1 1 d GU
H12M H 0.1768 1.1772 0.0330 0.195 Uiso 1 1 calc R
H12N H 0.1895 1.2283 0.0276 0.195 Uiso 1 1 calc R
H12O H 0.2143 1.1862 0.0635 0.195 Uiso 1 1 calc R
C127 C 0.1522(6) 0.8118(9) -0.1221(7) 0.076(6) Uani 1 1 d U
C128 C 0.1836(5) 0.7920(8) -0.0735(6) 0.058(5) Uani 1 1 d .
C129 C 0.1715(7) 0.7534(9) -0.0642(7) 0.072(7) Uani 1 1 d .
C130 C 0.1380(8) 0.7452(10) -0.0988(11) 0.106(9) Uani 1 1 d .
C131 C 0.1264(6) 0.7793(8) -0.1337(7) 0.071(6) Uani 1 1 d U
C132 C 0.1529(6) 0.8525(12) -0.1466(10) 0.125(10) Uani 1 1 d .
H13A H 0.1642 0.8407 -0.1562 0.188 Uiso 1 1 calc R
H13B H 0.1638 0.8822 -0.1270 0.188 Uiso 1 1 calc R
H13C H 0.1310 0.8618 -0.1731 0.188 Uiso 1 1 calc R
C133 C 0.2166(5) 0.8123(11) -0.0531(7) 0.107(10) Uani 1 1 d .
H13D H 0.2295 0.8183 -0.0208 0.161 Uiso 1 1 calc R
H13E H 0.2141 0.8443 -0.0678 0.161 Uiso 1 1 calc R
H13F H 0.2273 0.7873 -0.0576 0.161 Uiso 1 1 calc R
C134 C 0.1943(6) 0.7194(11) -0.0212(10) 0.125(10) Uani 1 1 d .
H13G H 0.1972 0.6865 -0.0295 0.187 Uiso 1 1 calc R
H13H H 0.1849 0.7143 -0.0076 0.187 Uiso 1 1 calc R
H13I H 0.2149 0.7364 0.0004 0.187 Uiso 1 1 calc R
C135 C 0.1193(6) 0.6971(12) -0.1035(10) 0.128(11) Uani 1 1 d .
H13J H 0.1325 0.6667 -0.0944 0.191 Uiso 1 1 calc R
H13K H 0.0995 0.6936 -0.1348 0.191 Uiso 1 1 calc R
H13L H 0.1144 0.7011 -0.0841 0.191 Uiso 1 1 calc R
C136 C 0.0910(5) 0.7832(10) -0.1843(7) 0.102(8) Uani 1 1 d .
H13M H 0.0819 0.8169 -0.1884 0.153 Uiso 1 1 calc R
H13N H 0.0770 0.7571 -0.1878 0.153 Uiso 1 1 calc R
H13O H 0.0931 0.7780 -0.2067 0.153 Uiso 1 1 calc R
C137 C 0.4133(6) 1.0798(7) 0.4869(8) 0.075(7) Uani 1 1 d .
C138 C 0.3971(5) 1.1023(8) 0.4451(7) 0.058(5) Uani 1 1 d .
C139 C 0.3716(7) 1.1322(7) 0.4339(11) 0.103(9) Uani 1 1 d .
C140 C 0.3724(6) 1.1275(7) 0.4724(10) 0.081(7) Uani 1 1 d .
C141 C 0.3991(7) 1.0947(10) 0.5035(10) 0.097(8) Uani 1 1 d U
C142 C 0.4437(6) 1.0454(13) 0.5116(11) 0.159(14) Uani 1 1 d .
H14A H 0.4382 1.0143 0.4941 0.238 Uiso 1 1 calc R
H14B H 0.4518 1.0364 0.5415 0.238 Uiso 1 1 calc R
H14C H 0.4602 1.0640 0.5145 0.238 Uiso 1 1 calc R
C143 C 0.4046(9) 1.1024(10) 0.4120(11) 0.158(14) Uani 1 1 d .
H14D H 0.4040 1.0675 0.4029 0.236 Uiso 1 1 calc R
H14E H 0.4258 1.1170 0.4278 0.236 Uiso 1 1 calc R
H14F H 0.3886 1.1229 0.3854 0.236 Uiso 1 1 calc R
C144 C 0.3466(8) 1.1677(9) 0.3911(10) 0.149(13) Uani 1 1 d .
H14G H 0.3456 1.1575 0.3664 0.224 Uiso 1 1 calc R
H14H H 0.3534 1.2032 0.3990 0.224 Uiso 1 1 calc R
H14I H 0.3255 1.1639 0.3817 0.224 Uiso 1 1 calc R
C145 C 0.3523(7) 1.1625(8) 0.4795(11) 0.128(11) Uani 1 1 d .
H14J H 0.3625 1.1958 0.4911 0.192 Uiso 1 1 calc R
H14K H 0.3516 1.1460 0.5010 0.192 Uiso 1 1 calc R
H14L H 0.3306 1.1668 0.4507 0.192 Uiso 1 1 calc R
C146 C 0.4128(10) 1.0842(12) 0.5532(11) 0.199(19) Uani 1 1 d .
H14M H 0.4341 1.0691 0.5712 0.298 Uiso 1 1 calc R
H14N H 0.3986 1.0607 0.5519 0.298 Uiso 1 1 calc R
H14O H 0.4142 1.1163 0.5669 0.298 Uiso 1 1 calc R
C147 C 0.3689(6) 0.7417(8) 0.4166(7) 0.077(7) Uani 1 1 d .
C148 C 0.3638(6) 0.7168(6) 0.3813(8) 0.075(7) Uani 1 1 d .
C149 C 0.3918(6) 0.7197(6) 0.3874(7) 0.057(5) Uani 1 1 d .
C150 C 0.4143(6) 0.7461(9) 0.4277(8) 0.081(7) Uani 1 1 d U
C151 C 0.4015(7) 0.7625(9) 0.4505(9) 0.103(8) Uani 1 1 d U
C152 C 0.3432(8) 0.7367(10) 0.4229(11) 0.153(14) Uani 1 1 d .
H15A H 0.3538 0.7237 0.4530 0.230 Uiso 1 1 calc R
H15B H 0.3262 0.7133 0.4004 0.230 Uiso 1 1 calc R
H15C H 0.3340 0.7703 0.4192 0.230 Uiso 1 1 calc R
C153 C 0.3332(7) 0.6888(9) 0.3383(8) 0.106(9) Uani 1 1 d .
H15D H 0.3304 0.6562 0.3472 0.160 Uiso 1 1 calc R
H15E H 0.3360 0.6829 0.3166 0.160 Uiso 1 1 calc R
H15F H 0.3144 0.7101 0.3244 0.160 Uiso 1 1 calc R
C154 C 0.4000(7) 0.6945(8) 0.3604(9) 0.109(9) Uani 1 1 d .
H15G H 0.4231 0.6920 0.3795 0.163 Uiso 1 1 calc R
H15H H 0.3913 0.7153 0.3340 0.163 Uiso 1 1 calc R
H15I H 0.3906 0.6604 0.3507 0.163 Uiso 1 1 calc R
C155 C 0.4510(6) 0.7560(11) 0.4523(8) 0.130(12) Uani 1 1 d .
H15J H 0.4637 0.7260 0.4701 0.195 Uiso 1 1 calc R
H15K H 0.4589 0.7856 0.4721 0.195 Uiso 1 1 calc R
H15L H 0.4528 0.7623 0.4297 0.195 Uiso 1 1 calc R
C156 C 0.4183(7) 0.7884(11) 0.4993(8) 0.148(13) Uani 1 1 d .
H15M H 0.4270 0.8217 0.5013 0.223 Uiso 1 1 calc R
H15N H 0.4355 0.7663 0.5234 0.223 Uiso 1 1 calc R
H15O H 0.4023 0.7927 0.5023 0.223 Uiso 1 1 calc R
C157 C 0.0699(6) 0.9169(9) 0.4677(9) 0.135(11) Uiso 1 1 d D
C158 C 0.0448(5) 0.8822(6) 0.3221(6) 0.122(10) Uiso 1 1 d D
C159 C 0.3499(8) -0.0273(10) 0.2578(11) 0.39(4) Uiso 1 1 d D
C160 C 0.3182(4) 0.8293(9) 0.1550(6) 0.62(9) Uiso 1 1 d D
C161 C 0.0654(5) 0.7471(8) 0.9887(8) 0.072(6) Uiso 1 1 d D
C163 C 0.2074(7) 0.9221(9) 0.2604(9) 0.098(8) Uani 1 1 d U
H163 H 0.2102 0.9183 0.2866 0.117 Uiso 1 1 calc R
C164 C 0.1772(6) 0.9238(8) 0.2169(9) 0.085(7) Uani 1 1 d U
H164 H 0.1592 0.9232 0.2147 0.102 Uiso 1 1 calc R
C165 C 0.1710(6) 0.9263(7) 0.1771(8) 0.063(5) Uani 1 1 d U
C166 C 0.1405(6) 0.9251(9) 0.1347(9) 0.086(7) Uani 1 1 d U
H166 H 0.1227 0.9218 0.1328 0.103 Uiso 1 1 calc R
C167 C 0.1349(6) 0.9287(9) 0.0949(10) 0.095(8) Uani 1 1 d U
H167 H 0.1138 0.9290 0.0668 0.114 Uiso 1 1 calc R
C168 C 0.1607(5) 0.9318(5) 0.0969(7) 0.085(7) Uani 1 1 d G
C169 C 0.1552(4) 0.9343(6) 0.0563(6) 0.110(10) Uani 1 1 d G
H169 H 0.1340 0.9340 0.0281 0.132 Uiso 1 1 calc R
C170 C 0.1814(5) 0.9372(6) 0.0580(6) 0.133(11) Uiso 1 1 d G
H170 H 0.1777 0.9388 0.0310 0.159 Uiso 1 1 calc R
C171 C 0.2132(5) 0.9376(6) 0.1003(7) 0.096(8) Uiso 1 1 d G
H171 H 0.2306 0.9395 0.1014 0.115 Uiso 1 1 calc R
C172 C 0.2187(4) 0.9351(6) 0.1408(6) 0.094(8) Uani 1 1 d G
C178 C 0.1925(5) 0.9322(6) 0.1391(6) 0.069(6) Uani 1 1 d G
C173 C 0.2507(7) 0.9369(8) 0.1830(11) 0.095(8) Uani 1 1 d .
H173 H 0.2682 0.9387 0.1843 0.114 Uiso 1 1 calc R
C174 C 0.2553(8) 0.9358(9) 0.2219(12) 0.113(10) Uani 1 1 d .
H174 H 0.2765 0.9393 0.2496 0.136 Uiso 1 1 calc R
C175 C 0.2306(6) 0.9299(7) 0.2241(9) 0.071(6) Uani 1 1 d .
C176 C 0.2353(7) 0.9268(9) 0.2618(9) 0.095(8) Uani 1 1 d .
H176 H 0.2564 0.9276 0.2900 0.114 Uiso 1 1 calc R
C177 C 0.1980(6) 0.9281(7) 0.1801(9) 0.079(7) Uani 1 1 d .
C179 C 0.2257(5) 0.807(2) 0.8225(7) 0.29(3) Uiso 1 1 d D
Cl1 Cl 0.2438(3) 0.8201(4) 0.8014(5) 0.207(5) Uani 1 1 d D
Cl2 Cl 0.2482(5) 0.8183(5) 0.8791(5) 0.288(9) Uani 1 1 d D
Cl3 Cl 0.1848(3) 0.8158(5) 0.7841(5) 0.220(5) Uani 1 1 d D
O19 O 0.4784(8) 0.9052(11) 0.5027(12) 0.275(17) Uani 1 1 d .
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_3
C1 Ir1 N1 76.3(6) .
C1 Ir1 N7 83.8(6) .
N1 Ir1 N7 89.4(6) .
C1 Ir1 C99 97.6(8) .
N1 Ir1 C99 114.3(7) .
N7 Ir1 C99 156.0(7) .
C1 Ir1 C100 100.0(7) .
N1 Ir1 C100 153.4(7) .
N7 Ir1 C100 116.6(7) .
C99 Ir1 C100 39.4(7) .
C1 Ir1 C101 133.9(6) .
N1 Ir1 C101 149.6(5) .
N7 Ir1 C101 97.2(6) .
C99 Ir1 C101 64.5(6) .
C100 Ir1 C101 38.8(6) .
C1 Ir1 C98 127.2(7) .
N1 Ir1 C98 97.6(6) .
N7 Ir1 C98 148.9(7) .
C99 Ir1 C98 36.8(8) .
C100 Ir1 C98 63.2(7) .
C101 Ir1 C98 62.5(6) .
C1 Ir1 C97 160.6(7) .
N1 Ir1 C97 112.8(6) .
N7 Ir1 C97 112.5(6) .
C99 Ir1 C97 63.2(7) .
C100 Ir1 C97 63.9(7) .
C101 Ir1 C97 37.5(6) .
C98 Ir1 C97 37.2(6) .
N13 Ir2 C4 85.3(6) .
N13 Ir2 N2 88.5(6) .
C4 Ir2 N2 79.1(6) .
N13 Ir2 C110 109.6(7) .
C4 Ir2 C110 107.0(8) .
N2 Ir2 C110 161.0(7) .
N13 Ir2 C108 157.2(6) .
C4 Ir2 C108 117.2(7) .
N2 Ir2 C108 98.6(7) .
C110 Ir2 C108 62.5(9) .
N13 Ir2 C109 149.0(8) .
C4 Ir2 C109 94.6(8) .
N2 Ir2 C109 122.0(7) .
C110 Ir2 C109 40.8(7) .
C108 Ir2 C109 34.6(8) .
N13 Ir2 C107 119.0(7) .
C4 Ir2 C107 155.2(8) .
N2 Ir2 C107 104.4(7) .
C110 Ir2 C107 62.5(8) .
C108 Ir2 C107 38.3(8) .
C109 Ir2 C107 62.4(8) .
N13 Ir2 C111 97.6(7) .
C4 Ir2 C111 143.8(8) .
N2 Ir2 C111 136.8(7) .
C110 Ir2 C111 38.1(7) .
C108 Ir2 C111 62.5(8) .
C109 Ir2 C111 64.9(7) .
C107 Ir2 C111 36.5(7) .
C21 Ir3 N8 87.3(7) .
C21 Ir3 N3 76.0(8) .
N8 Ir3 N3 89.4(7) .
C21 Ir3 C119 97.8(7) .
N8 Ir3 C119 138.9(6) .
N3 Ir3 C119 131.5(6) .
C21 Ir3 C120 109.4(7) .
N8 Ir3 C120 102.5(6) .
N3 Ir3 C120 167.0(6) .
C119 Ir3 C120 37.4(2) .
C21 Ir3 C118 120.4(6) .
N8 Ir3 C118 150.9(5) .
N3 Ir3 C118 105.0(6) .
C119 Ir3 C118 37.2(2) .
C120 Ir3 C118 62.0(3) .
C21 Ir3 C121 144.7(7) .
N8 Ir3 C121 91.1(5) .
N3 Ir3 C121 139.2(7) .
C119 Ir3 C121 61.9(3) .
C120 Ir3 C121 37.0(2) .
C118 Ir3 C121 61.4(3) .
C21 Ir3 C117 156.9(6) .
N8 Ir3 C117 114.9(6) .
N3 Ir3 C117 108.8(6) .
C119 Ir3 C117 61.7(3) .
C120 Ir3 C117 61.5(3) .
C118 Ir3 C117 36.66(19) .
C121 Ir3 C117 36.6(2) .
C24 Ir4 N14 84.6(6) .
C24 Ir4 N4 76.6(8) .
N14 Ir4 N4 92.0(6) .
C24 Ir4 C127 101.1(8) .
N14 Ir4 C127 158.0(7) .
N4 Ir4 C127 110.0(7) .
C24 Ir4 C129 127.8(10) .
N14 Ir4 C129 96.1(6) .
N4 Ir4 C129 154.9(9) .
C127 Ir4 C129 63.6(8) .
C24 Ir4 C128 97.7(8) .
N14 Ir4 C128 116.3(6) .
N4 Ir4 C128 150.7(6) .
C127 Ir4 C128 42.2(7) .
C129 Ir4 C128 36.3(7) .
C24 Ir4 C131 135.1(8) .
N14 Ir4 C131 140.2(8) .
N4 Ir4 C131 98.2(7) .
C127 Ir4 C131 38.1(8) .
C129 Ir4 C131 61.1(8) .
C128 Ir4 C131 65.4(7) .
C24 Ir4 C130 160.7(9) .
N14 Ir4 C130 106.4(9) .
N4 Ir4 C130 117.9(9) .
C127 Ir4 C130 62.9(10) .
C129 Ir4 C130 37.0(8) .
C128 Ir4 C130 63.3(9) .
C131 Ir4 C130 35.8(8) .
N9 Ir5 C41 80.3(6) .
N9 Ir5 N5 90.2(6) .
C41 Ir5 N5 76.6(6) .
N9 Ir5 C137 148.4(8) .
C41 Ir5 C137 102.6(8) .
N5 Ir5 C137 121.2(8) .
N9 Ir5 C141 150.7(9) .
C41 Ir5 C141 128.9(9) .
N5 Ir5 C141 98.9(9) .
C137 Ir5 C141 36.6(8) .
N9 Ir5 C138 111.9(7) .
C41 Ir5 C138 107.1(7) .
N5 Ir5 C138 157.8(7) .
C137 Ir5 C138 36.8(7) .
C141 Ir5 C138 61.4(9) .
N9 Ir5 C139 94.5(9) .
C41 Ir5 C139 138.3(10) .
N5 Ir5 C139 145.0(10) .
C137 Ir5 C139 62.2(9) .
C141 Ir5 C139 62.6(11) .
C138 Ir5 C139 37.0(8) .
N9 Ir5 C140 113.1(8) .
C41 Ir5 C140 165.3(8) .
N5 Ir5 C140 108.1(8) .
C137 Ir5 C140 62.9(9) .
C141 Ir5 C140 37.5(9) .
C138 Ir5 C140 63.2(8) .
C139 Ir5 C140 38.9(9) .
N15 Ir6 C44 87.1(6) .
N15 Ir6 N6 91.1(6) .
C44 Ir6 N6 76.4(6) .
N15 Ir6 C147 103.7(8) .
C44 Ir6 C147 108.1(7) .
N6 Ir6 C147 164.7(8) .
N15 Ir6 C150 149.3(8) .
C44 Ir6 C150 122.6(9) .
N6 Ir6 C150 102.6(8) .
C147 Ir6 C150 62.4(9) .
N15 Ir6 C151 140.8(10) .
C44 Ir6 C151 94.3(8) .
N6 Ir6 C151 127.4(9) .
C147 Ir6 C151 39.0(9) .
C150 Ir6 C151 40.5(8) .
N15 Ir6 C148 91.6(7) .
C44 Ir6 C148 142.6(8) .
N6 Ir6 C148 141.0(8) .
C147 Ir6 C148 36.5(7) .
C150 Ir6 C148 60.6(9) .
C151 Ir6 C148 64.4(9) .
N15 Ir6 C149 113.3(7) .
C44 Ir6 C149 158.4(8) .
N6 Ir6 C149 108.6(7) .
C147 Ir6 C149 61.9(7) .
C150 Ir6 C149 36.3(7) .
C151 Ir6 C149 65.7(8) .
C148 Ir6 C149 36.5(6) .
C7 N1 C8 118.0(14) .
C7 N1 Ir1 119.5(12) .
C8 N1 Ir1 122.3(10) .
C14 N2 C15 126.3(18) .
C14 N2 Ir2 111.2(14) .
C15 N2 Ir2 122.3(10) .
C27 N3 C28 113(2) .
C27 N3 Ir3 117.0(18) .
C28 N3 Ir3 129.3(14) .
C34 N4 C35 123.4(19) .
C34 N4 Ir4 117.5(16) .
C35 N4 Ir4 119.0(14) .
C47 N5 C48 116.1(15) .
C47 N5 Ir5 119.1(13) .
C48 N5 Ir5 124.5(11) .
C54 N6 C55 115.9(16) .
C54 N6 Ir6 119.9(15) .
C55 N6 Ir6 124.2(11) .
C64 N7 C68 120.2(17) .
C64 N7 Ir1 126.9(14) .
C68 N7 Ir1 112.8(13) .
C73 N8 C69 119(2) .
C73 N8 Ir3 120.3(17) .
C69 N8 Ir3 120.1(14) .
C74 N9 C78 112(2) .
C74 N9 Ir5 127.8(16) .
C78 N9 Ir5 119.6(13) .
C62 N10 C61 113.5(14) .
C62 N11 C63 112.6(16) .
C63 N12 C61 113.5(16) .
C86 N13 C82 114.6(17) .
C86 N13 Ir2 129.8(13) .
C82 N13 Ir2 115.4(14) .
C91 N14 C87 125.7(16) .
C91 N14 Ir4 121.8(13) .
C87 N14 Ir4 112.5(13) .
C92 N15 C96 113.3(18) .
C92 N15 Ir6 118.8(14) .
C96 N15 Ir6 126.1(13) .
C79 N16 C80 112.5(13) .
C80 N17 C81 113.8(14) .
C81 N18 C79 116.2(15) .
S2 O6 O6 158(2) 2
O1 S1 O2 119.4(17) .
O1 S1 O3 105(2) .
O2 S1 O3 112(2) .
O1 S1 C157 103.9(15) .
O2 S1 C157 111.0(14) .
O3 S1 C157 103.8(14) .
O4 S2 O5 143.9(13) .
O4 S2 O6 110.1(13) .
O5 S2 O6 98.9(12) .
O4 S2 C158 109.2(10) .
O5 S2 C158 88.0(8) .
O6 S2 C158 95.9(11) .
O9 S3 O8 112.8(19) .
O9 S3 O7 109.7(17) .
O8 S3 O7 105.6(17) .
O9 S3 C159 102(3) .
O8 S3 C159 126(3) .
O7 S3 C159 100(2) .
O12 S4 O10 125.1(12) .
O12 S4 O11 110.0(14) .
O10 S4 O11 109.4(15) .
O12 S4 C160 107.0(11) .
O10 S4 C160 104.5(11) .
O11 S4 C160 97.0(12) .
O14 S5 O15 120(3) .
O14 S5 O13 145(2) .
O15 S5 O13 88.6(17) .
O14 S5 C161 97.8(14) .
O15 S5 C161 97.7(12) .
O13 S5 C161 97.7(11) .
C6 C1 C2 119.8(15) .
C6 C1 Ir1 127.9(12) .
C2 C1 Ir1 111.8(13) .
C1 C2 C7 116.8(17) .
C1 C2 C3 121.6(18) .
C7 C2 C3 121.5(17) .
C4 C3 C2 117.7(15) .
C3 C4 C5 120.7(16) .
C3 C4 Ir2 128.7(13) .
C5 C4 Ir2 109.9(14) .
C14 C5 C4 114.7(18) .
C14 C5 C6 128(2) .
C4 C5 C6 118(2) .
C1 C6 C5 122.1(18) .
N1 C7 C2 114.8(17) .
C9 C8 C13 117.1(17) .
C9 C8 N1 122.8(16) .
C13 C8 N1 119.7(16) .
C10 C9 C8 125.5(18) .
C9 C10 C11 116.7(18) .
C12 C11 C10 119.0(19) .
C13 C12 C11 126(2) .
C12 C13 C8 116.0(18) .
N2 C14 C5 125(2) .
C16 C15 C20 120.0 .
C16 C15 N2 113.6(13) .
C20 C15 N2 126.3(13) .
C15 C16 C17 120.0 .
C18 C17 C16 120.0 .
C17 C18 C19 120.0 .
C18 C19 C20 120.0 .
C19 C20 C15 120.0 .
C22 C21 C26 108(2) .
C22 C21 Ir3 122.4(19) .
C26 C21 Ir3 129.9(13) .
C23 C22 C21 129(2) .
C23 C22 C27 126(2) .
C21 C22 C27 105(2) .
C24 C23 C22 121.4(18) .
C23 C24 C25 116(2) .
C23 C24 Ir4 130.9(14) .
C25 C24 Ir4 113.2(17) .
C26 C25 C34 125(2) .
C26 C25 C24 120(2) .
C34 C25 C24 114(2) .
C25 C26 C21 125(2) .
N3 C27 C22 119(2) .
C33 C28 C29 120.0 .
C33 C28 N3 120(2) .
C29 C28 N3 120(2) .
C30 C29 C28 120.0 .
C29 C30 C31 120.0 .
C32 C31 C30 120.0 .
C31 C32 C33 120.0 .
C32 C33 C28 120.0 .
N4 C34 C25 118(2) .
C36 C35 C40 120.0 .
C36 C35 N4 123.8(17) .
C40 C35 N4 116.1(17) .
C37 C36 C35 120.0 .
C36 C37 C38 120.0 .
C39 C38 C37 120.0 .
C38 C39 C40 120.0 .
C35 C40 C39 120.0 .
C46 C41 C42 116.2(14) .
C46 C41 Ir5 127.5(13) .
C42 C41 Ir5 116.3(12) .
C43 C42 C41 123.1(17) .
C43 C42 C47 123.2(16) .
C41 C42 C47 113.7(14) .
C44 C43 C42 121.6(17) .
C43 C44 C45 114.1(14) .
C43 C44 Ir6 128.8(12) .
C45 C44 Ir6 116.7(12) .
C46 C45 C44 125.3(17) .
C46 C45 C54 123.1(16) .
C44 C45 C54 111.5(14) .
C41 C46 C45 119.5(15) .
N5 C47 C42 114.1(16) .
C53 C48 C49 120.0 .
C53 C48 N5 117.4(15) .
C49 C48 N5 122.5(15) .
C50 C49 C48 120.0 .
C51 C50 C49 120.0 .
C50 C51 C52 120.0 .
C51 C52 C53 120.0 .
C48 C53 C52 120.0 .
N6 C54 C45 115.2(18) .
C60 C55 C56 120.0 .
C60 C55 N6 125.1(15) .
C56 C55 N6 114.8(15) .
C57 C56 C55 120.0 .
C56 C57 C58 120.0 .
C57 C58 C59 120.0 .
C60 C59 C58 120.0 .
C59 C60 C55 120.0 .
N12 C61 N10 125.9(16) .
N12 C61 C66 117.2(14) .
N10 C61 C66 116.7(14) .
N11 C62 N10 126.5(16) .
N11 C62 C71 116.6(18) .
N10 C62 C71 116.7(16) .
N12 C63 N11 127.5(18) .
N12 C63 C76 116.6(17) .
N11 C63 C76 115.9(18) .
N7 C64 C65 121.8(17) .
C66 C65 C64 119.2(17) .
C65 C66 C67 119.4(16) .
C65 C66 C61 120.6(14) .
C67 C66 C61 120.0(14) .
C68 C67 C66 119.4(15) .
N7 C68 C67 119.7(16) .
N8 C69 C70 121.8(18) .
C71 C70 C69 121.5(18) .
C70 C71 C72 118.6(17) .
C70 C71 C62 122.2(17) .
C72 C71 C62 118.9(17) .
C71 C72 C73 117.8(19) .
N8 C73 C72 121(2) .
N9 C74 C75 126(2) .
C76 C75 C74 117.3(18) .
C75 C76 C77 121.7(19) .
C75 C76 C63 119.2(17) .
C77 C76 C63 119.1(18) .
C76 C77 C78 117(2) .
N9 C78 C77 125(2) .
N16 C79 N18 125.2(15) .
N16 C79 C84 120.2(16) .
N18 C79 C84 114.6(17) .
N17 C80 N16 129.0(14) .
N17 C80 C89 116.5(16) .
N16 C80 C89 114.5(15) .
N18 C81 N17 122.9(15) .
N18 C81 C94 119.5(18) .
N17 C81 C94 117.3(17) .
C83 C82 N13 121.8(19) .
C82 C83 C84 119.0(19) .
C85 C84 C83 119.2(17) .
C85 C84 C79 122.0(19) .
C83 C84 C79 118.8(18) .
C86 C85 C84 117.6(19) .
N13 C86 C85 128(2) .
N14 C87 C88 115.4(18) .
C89 C88 C87 127(2) .
C88 C89 C80 125.1(19) .
C88 C89 C90 110.6(17) .
C80 C89 C90 124.3(16) .
C91 C90 C89 121.5(16) .
N14 C91 C90 120.0(17) .
N15 C92 C93 126.5(18) .
C92 C93 C94 117.7(17) .
C95 C94 C93 116.5(16) .
C95 C94 C81 123.5(18) .
C93 C94 C81 119.8(17) .
C94 C95 C96 119.7(19) .
N15 C96 C95 126(2) .
C98 C97 C101 106.7(17) .
C98 C97 C102 127.2(18) .
C101 C97 C102 124.4(16) .
C98 C97 Ir1 70.4(10) .
C101 C97 Ir1 69.4(9) .
C102 C97 Ir1 136.9(13) .
C99 C98 C97 110.3(19) .
C99 C98 C103 126.4(18) .
C97 C98 C103 123.2(19) .
C99 C98 Ir1 68.5(12) .
C97 C98 Ir1 72.4(10) .
C103 C98 Ir1 123.8(12) .
C98 C99 C100 108.5(19) .
C98 C99 C104 131(2) .
C100 C99 C104 120(2) .
C98 C99 Ir1 74.7(14) .
C100 C99 Ir1 71.1(12) .
C104 C99 Ir1 127.7(14) .
C101 C100 C99 106.0(17) .
C101 C100 C105 126.3(19) .
C99 C100 C105 127(2) .
C101 C100 Ir1 71.8(9) .
C99 C100 Ir1 69.5(13) .
C105 C100 Ir1 129.1(13) .
C97 C101 C100 108.4(15) .
C97 C101 C106 128.1(15) .
C100 C101 C106 123.0(16) .
C97 C101 Ir1 73.1(9) .
C100 C101 Ir1 69.4(10) .
C106 C101 Ir1 129.3(11) .
C111 C107 C108 108(2) .
C111 C107 C112 129(2) .
C108 C107 C112 122(2) .
C111 C107 Ir2 72.0(11) .
C108 C107 Ir2 69.8(12) .
C112 C107 Ir2 130.1(15) .
C109 C108 C107 113(2) .
C109 C108 C113 121(2) .
C107 C108 C113 125(3) .
C109 C108 Ir2 73.8(16) .
C107 C108 Ir2 71.9(12) .
C113 C108 Ir2 127.7(18) .
C108 C109 C114 132(2) .
C108 C109 C110 105(2) .
C114 C109 C110 123(2) .
C108 C109 Ir2 71.6(16) .
C114 C109 Ir2 122.1(15) .
C110 C109 Ir2 68.3(11) .
C111 C110 C109 106(2) .
C111 C110 C115 128(2) .
C109 C110 C115 124(2) .
C111 C110 Ir2 72.6(11) .
C109 C110 Ir2 70.9(12) .
C115 C110 Ir2 131.3(15) .
C107 C111 C110 107.5(18) .
C107 C111 C116 128(2) .
C110 C111 C116 124(2) .
C107 C111 Ir2 71.5(10) .
C110 C111 Ir2 69.3(10) .
C116 C111 Ir2 130.4(16) .
C118 C117 C121 108.0 .
C118 C117 C122 126.0 .
C121 C117 C122 126.0 .
C118 C117 Ir3 70.6(4) .
C121 C117 Ir3 71.1(4) .
C122 C117 Ir3 123.9(4) .
C117 C118 C119 108.0 .
C117 C118 C123 126.0 .
C119 C118 C123 126.0 .
C117 C118 Ir3 72.7(4) .
C119 C118 Ir3 70.2(4) .
C123 C118 Ir3 122.8(4) .
C120 C119 C118 108.0 .
C120 C119 C124 126.0 .
C118 C119 C124 126.0 .
C120 C119 Ir3 71.6(4) .
C118 C119 Ir3 72.7(4) .
C124 C119 Ir3 121.5(4) .
C121 C120 C119 108.0 .
C121 C120 C125 126.0 .
C119 C120 C125 126.0 .
C121 C120 Ir3 72.9(4) .
C119 C120 Ir3 71.0(4) .
C125 C120 Ir3 121.8(3) .
C120 C121 C117 108.0 .
C120 C121 C126 126.0 .
C117 C121 C126 126.0 .
C120 C121 Ir3 70.1(4) .
C117 C121 Ir3 72.3(3) .
C126 C121 Ir3 123.3(3) .
C132 C127 C131 132(2) .
C132 C127 C128 123(2) .
C131 C127 C128 104.8(19) .
C132 C127 Ir4 123.5(18) .
C131 C127 Ir4 72.4(12) .
C128 C127 Ir4 69.8(10) .
C129 C128 C133 137(2) .
C129 C128 C127 102.4(19) .
C133 C128 C127 120(2) .
C129 C128 Ir4 71.0(12) .
C133 C128 Ir4 129.4(14) .
C127 C128 Ir4 68.1(10) .
C128 C129 C130 114(2) .
C128 C129 C134 121(2) .
C130 C129 C134 124(3) .
C128 C129 Ir4 72.7(12) .
C130 C129 Ir4 73.2(13) .
C134 C129 Ir4 127.4(14) .
C131 C130 C129 108(3) .
C131 C130 C135 124(3) .
C129 C130 C135 126(3) .
C131 C130 Ir4 71.8(13) .
C129 C130 Ir4 69.8(15) .
C135 C130 Ir4 137(2) .
C130 C131 C127 110(2) .
C130 C131 C136 130(2) .
C127 C131 C136 119(2) .
C130 C131 Ir4 72.4(14) .
C127 C131 Ir4 69.5(11) .
C136 C131 Ir4 129.8(13) .
C141 C137 C138 109(2) .
C141 C137 C142 126(3) .
C138 C137 C142 125(3) .
C141 C137 Ir5 72.0(15) .
C138 C137 Ir5 72.6(12) .
C142 C137 Ir5 123.7(15) .
C137 C138 C139 109(2) .
C137 C138 C143 131(3) .
C139 C138 C143 119(3) .
C137 C138 Ir5 70.6(11) .
C139 C138 Ir5 72.8(12) .
C143 C138 Ir5 126.8(14) .
C138 C139 C140 107(2) .
C138 C139 C144 130(3) .
C140 C139 C144 123(3) .
C138 C139 Ir5 70.2(11) .
C140 C139 Ir5 70.6(12) .
C144 C139 Ir5 126.4(17) .
C141 C140 C139 104(2) .
C141 C140 C145 130(3) .
C139 C140 C145 125(2) .
C141 C140 Ir5 69.2(13) .
C139 C140 Ir5 70.5(11) .
C145 C140 Ir5 133.9(15) .
C137 C141 C140 111(3) .
C137 C141 C146 125(3) .
C140 C141 C146 123(3) .
C137 C141 Ir5 71.4(16) .
C140 C141 Ir5 73.2(14) .
C146 C141 Ir5 129.2(18) .
C148 C147 C151 113(2) .
C148 C147 C152 120(2) .
C151 C147 C152 125(2) .
C148 C147 Ir6 74.6(12) .
C151 C147 Ir6 72.7(13) .
C152 C147 Ir6 130.7(15) .
C147 C148 C149 110(2) .
C147 C148 C153 131(2) .
C149 C148 C153 119(2) .
C147 C148 Ir6 68.9(11) .
C149 C148 Ir6 72.5(11) .
C153 C148 Ir6 124.2(15) .
C150 C149 C148 106(2) .
C150 C149 C154 123(2) .
C148 C149 C154 130(2) .
C150 C149 Ir6 68.8(11) .
C148 C149 Ir6 71.0(11) .
C154 C149 Ir6 130.0(13) .
C149 C150 C151 113(2) .
C149 C150 C155 127(2) .
C151 C150 C155 120(2) .
C149 C150 Ir6 74.9(12) .
C151 C150 Ir6 71.3(11) .
C155 C150 Ir6 125.8(17) .
C147 C151 C150 98(2) .
C147 C151 C156 129(3) .
C150 C151 C156 133(3) .
C147 C151 Ir6 68.4(12) .
C150 C151 Ir6 68.2(12) .
C156 C151 Ir6 129.0(15) .
F2 C157 F1 94.1(19) .
F2 C157 F3 102(3) .
F1 C157 F3 101(2) .
F2 C157 S1 115(2) .
F1 C157 S1 129(2) .
F3 C157 S1 112.0(19) .
F4 C158 F6 113.6(16) .
F4 C158 F5 109.7(16) .
F6 C158 F5 99.5(14) .
F4 C158 S2 116.3(13) .
F6 C158 S2 111.3(13) .
F5 C158 S2 104.7(13) .
F7 C159 F9 107.5(19) .
F7 C159 F8 102.7(18) .
F9 C159 F8 107.4(19) .
F7 C159 S3 117(3) .
F9 C159 S3 106(2) .
F8 C159 S3 115(3) .
F11 C160 F10 105.8(17) .
F11 C160 F12 109.2(18) .
F10 C160 F12 101.9(15) .
F11 C160 S4 112.7(16) .
F10 C160 S4 113.7(15) .
F12 C160 S4 112.9(14) .
F13 C161 F14 117.5(18) .
F13 C161 F15 109(2) .
F14 C161 F15 109(2) .
F13 C161 S5 110.5(14) .
F14 C161 S5 108.9(16) .
F15 C161 S5 99.7(14) .
C164 C163 C176 114(2) .
C165 C164 C163 127(2) .
C164 C165 C166 124(2) .
C164 C165 C177 117(2) .
C166 C165 C177 119(2) .
C167 C166 C165 123(2) .
C166 C167 C168 120(2) .
C167 C168 C169 119.7(19) .
C167 C168 C178 120.3(18) .
C169 C168 C178 120.0 .
C168 C169 C170 120.0 .
C169 C170 C171 120.0 .
C172 C171 C170 120.0 .
C171 C172 C178 120.0 .
C171 C172 C173 119.4(18) .
C178 C172 C173 120.6(18) .
C168 C178 C172 120.0 .
C168 C178 C177 119.9(17) .
C172 C178 C177 120.1(17) .
C174 C173 C172 118(3) .
C173 C174 C175 126(3) .
C176 C175 C174 126(3) .
C176 C175 C177 120(3) .
C174 C175 C177 115(3) .
C175 C176 C163 121(2) .
C165 C177 C178 119(2) .
C165 C177 C175 121(2) .
C178 C177 C175 121(2) .
Cl1 C179 Cl2 116.0(17) .
Cl1 C179 Cl3 113.9(16) .
Cl2 C179 Cl3 121.5(19) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C1 2.088(14) .
Ir1 N1 2.088(12) .
Ir1 N7 2.123(16) .
Ir1 C99 2.15(2) .
Ir1 C100 2.17(2) .
Ir1 C101 2.203(14) .
Ir1 C98 2.226(17) .
Ir1 C97 2.253(17) .
Ir2 N13 2.097(16) .
Ir2 C4 2.107(14) .
Ir2 N2 2.138(16) .
Ir2 C110 2.17(2) .
Ir2 C108 2.18(2) .
Ir2 C109 2.21(2) .
Ir2 C107 2.208(18) .
Ir2 C111 2.215(16) .
Ir3 C21 1.95(3) .
Ir3 N8 2.066(19) .
Ir3 N3 2.075(18) .
Ir3 C119 2.237(10) .
Ir3 C120 2.244(10) .
Ir3 C118 2.270(11) .
Ir3 C121 2.282(10) .
Ir3 C117 2.297(11) .
Ir4 C24 2.10(2) .
Ir4 N14 2.122(12) .
Ir4 N4 2.164(15) .
Ir4 C127 2.18(2) .
Ir4 C129 2.186(18) .
Ir4 C128 2.206(19) .
Ir4 C131 2.221(17) .
Ir4 C130 2.23(3) .
Ir5 N9 2.03(2) .
Ir5 C41 2.070(13) .
Ir5 N5 2.084(13) .
Ir5 C137 2.15(2) .
Ir5 C141 2.16(3) .
Ir5 C138 2.174(18) .
Ir5 C139 2.21(2) .
Ir5 C140 2.208(18) .
Ir6 N15 2.028(19) .
Ir6 C44 2.063(14) .
Ir6 N6 2.112(14) .
Ir6 C147 2.14(2) .
Ir6 C150 2.158(19) .
Ir6 C151 2.20(2) .
Ir6 C148 2.215(18) .
Ir6 C149 2.234(17) .
N1 C7 1.218(18) .
N1 C8 1.48(2) .
N2 C14 1.23(2) .
N2 C15 1.421(19) .
N3 C27 1.28(3) .
N3 C28 1.50(3) .
N4 C34 1.27(3) .
N4 C35 1.46(2) .
N5 C47 1.31(2) .
N5 C48 1.45(2) .
N6 C54 1.24(2) .
N6 C55 1.52(2) .
N7 C64 1.32(2) .
N7 C68 1.39(2) .
N8 C73 1.31(3) .
N8 C69 1.37(2) .
N9 C74 1.32(2) .
N9 C78 1.37(2) .
N10 C62 1.318(19) .
N10 C61 1.333(18) .
N11 C62 1.31(2) .
N11 C63 1.34(2) .
N12 C63 1.29(2) .
N12 C61 1.320(19) .
N13 C86 1.31(2) .
N13 C82 1.43(2) .
N14 C91 1.29(2) .
N14 C87 1.37(2) .
N15 C92 1.32(2) .
N15 C96 1.32(2) .
N16 C79 1.32(2) .
N16 C80 1.386(18) .
N17 C80 1.277(19) .
N17 C81 1.39(2) .
N18 C81 1.35(2) .
N18 C79 1.36(2) .
O1 S1 1.35(2) .
O2 S1 1.355(18) .
O3 S1 1.38(3) .
O4 S2 1.257(12) .
O5 S2 1.532(13) .
O6 S2 1.533(15) .
O6 O6 1.74(4) 2
O7 S3 1.504(17) .
O8 S3 1.476(19) .
O9 S3 1.418(18) .
O10 S4 1.388(13) .
O11 S4 1.521(16) .
O12 S4 1.364(13) .
O13 S5 1.57(2) .
O14 S5 1.51(3) .
O15 S5 1.54(3) .
S1 C157 1.61(3) .
S2 C158 1.842(14) .
S3 C159 1.730(18) .
S4 C160 1.749(15) .
S5 C161 1.750(15) .
F1 C157 1.339(18) .
F2 C157 1.337(18) .
F3 C157 1.374(18) .
F4 C158 1.146(14) .
F5 C158 1.383(16) .
F6 C158 1.342(16) .
F7 C159 1.316(19) .
F8 C159 1.345(19) .
F9 C159 1.322(19) .
F10 C160 1.329(18) .
F11 C160 1.308(18) .
F12 C160 1.340(17) .
F13 C161 1.28(2) .
F14 C161 1.28(2) .
F15 C161 1.55(3) .
C1 C6 1.31(2) .
C1 C2 1.38(2) .
C2 C7 1.44(2) .
C2 C3 1.46(2) .
C3 C4 1.34(2) .
C4 C5 1.44(3) .
C5 C14 1.38(3) .
C5 C6 1.44(2) .
C8 C9 1.41(2) .
C8 C13 1.42(2) .
C9 C10 1.36(2) .
C10 C11 1.38(3) .
C11 C12 1.38(3) .
C12 C13 1.37(3) .
C15 C16 1.370(9) .
C15 C20 1.370(9) .
C16 C17 1.370(9) .
C17 C18 1.370(9) .
C18 C19 1.370(9) .
C19 C20 1.370(9) .
C21 C22 1.45(3) .
C21 C26 1.46(3) .
C22 C23 1.36(3) .
C22 C27 1.46(3) .
C23 C24 1.33(2) .
C24 C25 1.49(3) .
C25 C26 1.37(3) .
C25 C34 1.41(3) .
C28 C33 1.357(10) .
C28 C29 1.357(10) .
C29 C30 1.357(10) .
C30 C31 1.357(10) .
C31 C32 1.357(10) .
C32 C33 1.357(10) .
C35 C36 1.387(11) .
C35 C40 1.387(11) .
C36 C37 1.387(11) .
C37 C38 1.387(11) .
C38 C39 1.387(11) .
C39 C40 1.387(11) .
C41 C46 1.37(2) .
C41 C42 1.40(2) .
C42 C43 1.39(2) .
C42 C47 1.48(3) .
C43 C44 1.36(2) .
C44 C45 1.41(2) .
C45 C46 1.37(2) .
C45 C54 1.53(3) .
C48 C53 1.369(10) .
C48 C49 1.369(10) .
C49 C50 1.369(10) .
C50 C51 1.369(10) .
C51 C52 1.369(10) .
C52 C53 1.369(10) .
C55 C60 1.357(10) .
C55 C56 1.357(10) .
C56 C57 1.357(10) .
C57 C58 1.357(10) .
C58 C59 1.357(10) .
C59 C60 1.357(10) .
C61 C66 1.49(2) .
C62 C71 1.49(2) .
C63 C76 1.56(3) .
C64 C65 1.42(2) .
C65 C66 1.37(2) .
C66 C67 1.41(2) .
C67 C68 1.40(2) .
C69 C70 1.38(2) .
C70 C71 1.34(2) .
C71 C72 1.40(2) .
C72 C73 1.46(3) .
C74 C75 1.42(3) .
C75 C76 1.31(2) .
C76 C77 1.35(3) .
C77 C78 1.39(3) .
C79 C84 1.47(2) .
C80 C89 1.42(2) .
C81 C94 1.46(2) .
C82 C83 1.34(2) .
C83 C84 1.42(2) .
C84 C85 1.37(2) .
C85 C86 1.34(2) .
C87 C88 1.42(3) .
C88 C89 1.40(2) .
C89 C90 1.51(2) .
C90 C91 1.41(2) .
C92 C93 1.38(2) .
C93 C94 1.44(2) .
C94 C95 1.32(2) .
C95 C96 1.41(3) .
C97 C98 1.43(2) .
C97 C101 1.43(2) .
C97 C102 1.48(2) .
C98 C99 1.38(3) .
C98 C103 1.53(3) .
C99 C100 1.46(3) .
C99 C104 1.50(3) .
C100 C101 1.45(2) .
C100 C105 1.54(3) .
C101 C106 1.51(2) .
C107 C111 1.38(3) .
C107 C108 1.44(3) .
C107 C112 1.63(3) .
C108 C109 1.31(3) .
C108 C113 1.46(3) .
C109 C114 1.52(3) .
C109 C110 1.53(3) .
C110 C111 1.43(3) .
C110 C115 1.55(3) .
C111 C116 1.47(3) .
C117 C118 1.436(7) .
C117 C121 1.436(7) .
C117 C122 1.527(7) .
C118 C119 1.436(7) .
C118 C123 1.527(7) .
C119 C120 1.436(7) .
C119 C124 1.527(7) .
C120 C121 1.436(7) .
C120 C125 1.527(7) .
C121 C126 1.527(7) .
C127 C132 1.43(3) .
C127 C131 1.44(3) .
C127 C128 1.58(3) .
C128 C129 1.37(3) .
C128 C133 1.51(3) .
C129 C130 1.40(3) .
C129 C134 1.54(3) .
C130 C131 1.37(3) .
C130 C135 1.54(3) .
C131 C136 1.61(3) .
C137 C141 1.35(3) .
C137 C138 1.36(3) .
C137 C142 1.54(3) .
C138 C139 1.39(3) .
C138 C143 1.58(3) .
C139 C140 1.47(3) .
C139 C144 1.57(4) .
C140 C141 1.40(3) .
C140 C145 1.58(3) .
C141 C146 1.56(4) .
C147 C148 1.37(3) .
C147 C151 1.45(3) .
C147 C152 1.59(3) .
C148 C149 1.39(3) .
C148 C153 1.56(3) .
C149 C150 1.37(3) .
C149 C154 1.53(3) .
C150 C151 1.51(3) .
C150 C155 1.58(3) .
C151 C156 1.61(3) .
C163 C164 1.38(3) .
C163 C176 1.50(3) .
C164 C165 1.35(3) .
C165 C166 1.37(3) .
C165 C177 1.41(3) .
C166 C167 1.37(3) .
C167 C168 1.37(3) .
C168 C169 1.396(9) .
C168 C178 1.396(10) .
C169 C170 1.396(9) .
C170 C171 1.396(10) .
C171 C172 1.396(9) .
C172 C178 1.396(9) .
C172 C173 1.40(3) .
C178 C177 1.41(3) .
C173 C174 1.36(3) .
C174 C175 1.42(3) .
C175 C176 1.31(3) .
C175 C177 1.44(3) .
C179 Cl1 1.691(19) .
C179 Cl2 1.691(18) .
C179 Cl3 1.698(19) .
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 0.500 -0.001 5157.0 2037.7
2 0.500 0.000 0.191 5157.0 2037.7
3 0.190 0.431 0.171 10.8 0.2
4 0.690 0.931 0.171 10.8 0.2
5 0.105 0.917 0.167 6.9 -0.4
6 0.605 0.417 0.167 6.9 -0.4
7 0.310 0.931 0.328 10.7 -1.7
8 0.810 0.431 0.328 10.7 -1.7
9 0.395 0.417 0.333 6.9 0.2
10 0.895 0.917 0.333 6.9 0.2
11 0.190 0.569 0.671 10.6 -1.6
12 0.690 0.069 0.671 10.6 -1.6
13 0.105 0.083 0.667 6.9 -1.2
14 0.605 0.583 0.667 6.9 -1.2
15 0.310 0.069 0.828 10.5 -2.2
16 0.810 0.569 0.828 10.5 -2.2
17 0.395 0.583 0.833 6.9 -0.1
18 0.895 0.083 0.833 6.9 -0.1
