#------------------------------------------------------------------------------
#$Date: 2016-03-21 11:13:33 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178684 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/95/4079523.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_4079523
loop_
_publ_author_name
'Wong, Chin Min'
'Vuong, Khuong Q.'
'Gatus, Mark R. D.'
'Hua, Carol'
'Bhadbhade, Mohan'
'Messerle, Barbara A.'
_publ_section_title
;
 Catalyzed Tandem C--N/C--C Bond Formation for the Synthesis of Tricyclic
 Indoles using Ir(III) Pyrazolyl-1,2,3-Triazolyl Complexes
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              7500
_journal_paper_doi               10.1021/om300792b
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety
'(C32 H12 B F23.97), (C17 H23 Cl Ir N4), 0.375(C Cl2)'
_chemical_formula_sum            'C49.38 H35 B Cl1.75 F24 Ir N4'
_chemical_formula_weight         1405.36
_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                 104.7220(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.8655(12)
_cell_length_b                   12.9022(5)
_cell_length_c                   29.8343(12)
_cell_measurement_reflns_used    9566
_cell_measurement_temperature    155(2)
_cell_measurement_theta_max      30.458
_cell_measurement_theta_min      2.354
_cell_volume                     10746.4(7)
_computing_cell_refinement       'APEX2 (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'APEX2 (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      155(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker kappa APEXII CCD Diffractometer'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38085
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    2.695
_exptl_absorpt_correction_T_max  0.6484
_exptl_absorpt_correction_T_min  0.4404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5496
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.405
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     962
_refine_ls_number_reflns         9435
_refine_ls_number_restraints     341
_refine_ls_restrained_S_all      1.245
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1323
_reflns_number_gt                8380
_reflns_number_total             9435
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300792b_si_003.cif
_cod_data_source_block           chinmin1_c2byc
_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4079523
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1D C 0.4920(7) 0.015(2) 0.5188(10) 0.081(8) Uiso 0.25 1 d PDU . -1
Cl1D Cl 0.5433(5) 0.0274(13) 0.5039(6) 0.127(5) Uiso 0.25 1 d PDU . -1
Cl2D Cl 0.4493(5) -0.0710(11) 0.4997(5) 0.111(4) Uiso 0.25 1 d PDU . -1
Ir1 Ir 0.747758(5) 0.125787(13) 0.696814(5) 0.02397(11) Uani 1 1 d . . .
N1 N 0.83300(17) 0.1281(3) 0.78149(16) 0.0385(11) Uani 1 1 d . . .
N2 N 0.81421(13) 0.1712(3) 0.73977(12) 0.0319(8) Uani 1 1 d . . .
C3 C 0.84600(16) 0.2417(4) 0.73374(17) 0.0398(11) Uani 1 1 d . . .
H3 H 0.8426 0.2849 0.7073 0.048 Uiso 1 1 calc R . .
C4 C 0.88490(18) 0.2416(4) 0.7726(2) 0.0521(15) Uani 1 1 d . . .
H4 H 0.9124 0.2849 0.7774 0.063 Uiso 1 1 calc R . .
C5 C 0.87666(17) 0.1700(4) 0.80193(19) 0.0452(13) Uani 1 1 d . . .
H5 H 0.8971 0.1518 0.8312 0.054 Uiso 1 1 calc R . .
C1A C 0.80941(18) 0.0415(4) 0.79706(16) 0.0423(12) Uani 1 1 d . . .
H1A1 H 0.8079 -0.0176 0.7756 0.051 Uiso 1 1 calc R . .
H1A2 H 0.8280 0.0196 0.8282 0.051 Uiso 1 1 calc R . .
N1' N 0.76191(17) 0.0700(3) 0.79879(12) 0.0420(10) Uani 1 1 d . . .
N2' N 0.72928(16) 0.1037(3) 0.75946(14) 0.0363(9) Uani 1 1 d . . .
C3' C 0.6877(2) 0.1137(4) 0.7707(2) 0.0476(15) Uani 1 1 d . . .
H3' H 0.6588 0.1381 0.7505 0.057 Uiso 1 1 calc R . .
C4' C 0.6927(3) 0.0835(5) 0.8163(2) 0.0637(18) Uani 1 1 d . . .
H4' H 0.6682 0.0815 0.8325 0.076 Uiso 1 1 calc R . .
C5' C 0.7393(2) 0.0572(4) 0.83338(19) 0.0552(15) Uani 1 1 d . . .
H5' H 0.7537 0.0340 0.8640 0.066 Uiso 1 1 calc R . .
C1B C 0.77338(14) 0.0695(4) 0.63927(14) 0.0291(9) Uani 1 1 d . . .
C2B C 0.73043(17) 0.1251(3) 0.62167(16) 0.0295(10) Uani 1 1 d . . .
C3B C 0.69285(15) 0.0752(3) 0.63819(14) 0.0296(9) Uani 1 1 d . . .
C4B C 0.71360(15) -0.0135(3) 0.66450(14) 0.0279(9) Uani 1 1 d . . .
C5B C 0.76377(14) -0.0165(3) 0.66721(13) 0.0287(9) Uani 1 1 d . . .
C6B C 0.82173(18) 0.0925(5) 0.63163(19) 0.0422(12) Uani 1 1 d . . .
H6B1 H 0.8276 0.0463 0.6076 0.063 Uiso 1 1 calc R . .
H6B2 H 0.8464 0.0814 0.6606 0.063 Uiso 1 1 calc R . .
H6B3 H 0.8227 0.1647 0.6218 0.063 Uiso 1 1 calc R . .
C7B C 0.72359(19) 0.2173(4) 0.59040(17) 0.0451(12) Uani 1 1 d . . .
H7B1 H 0.7538 0.2558 0.5956 0.068 Uiso 1 1 calc R . .
H7B2 H 0.6988 0.2623 0.5970 0.068 Uiso 1 1 calc R . .
H7B3 H 0.7137 0.1944 0.5580 0.068 Uiso 1 1 calc R . .
C8B C 0.64080(19) 0.1063(5) 0.6255(2) 0.0510(15) Uani 1 1 d . . .
H8B1 H 0.6259 0.0854 0.5935 0.076 Uiso 1 1 calc R . .
H8B2 H 0.6383 0.1817 0.6283 0.076 Uiso 1 1 calc R . .
H8B3 H 0.6244 0.0722 0.6465 0.076 Uiso 1 1 calc R . .
C9B C 0.68662(18) -0.0890(4) 0.68670(17) 0.0375(10) Uani 1 1 d . . .
H9B1 H 0.6717 -0.1419 0.6640 0.056 Uiso 1 1 calc R . .
H9B2 H 0.6618 -0.0521 0.6974 0.056 Uiso 1 1 calc R . .
H9B3 H 0.7088 -0.1223 0.7131 0.056 Uiso 1 1 calc R . .
C10B C 0.7984(2) -0.0992(4) 0.68843(17) 0.0449(13) Uani 1 1 d . . .
H10A H 0.7864 -0.1364 0.7118 0.067 Uiso 1 1 calc R . .
H10B H 0.8295 -0.0678 0.7031 0.067 Uiso 1 1 calc R . .
H10C H 0.8021 -0.1478 0.6643 0.067 Uiso 1 1 calc R . .
Cl1 Cl 0.72435(5) 0.30241(9) 0.70038(4) 0.0434(3) Uani 1 1 d . . .
B1C B 0.58965(17) 0.7033(4) 0.40613(16) 0.0274(10) Uani 1 1 d . . .
C11C C 0.64405(17) 0.6653(3) 0.43188(14) 0.0296(10) Uani 1 1 d . . .
C12C C 0.68611(15) 0.7059(3) 0.42299(14) 0.0295(9) Uani 1 1 d . . .
H12C H 0.6836 0.7648 0.4034 0.035 Uiso 1 1 calc R . .
C13C C 0.73054(16) 0.6639(4) 0.44139(15) 0.0340(10) Uani 1 1 d . A .
C14C C 0.73633(17) 0.5760(4) 0.46934(15) 0.0377(11) Uani 1 1 d . . .
H14C H 0.7671 0.5466 0.4818 0.045 Uiso 1 1 calc R . .
C15C C 0.69524(16) 0.5326(4) 0.47847(15) 0.0369(11) Uani 1 1 d . . .
C16C C 0.65135(17) 0.5773(4) 0.46082(14) 0.0330(10) Uani 1 1 d . . .
H16C H 0.6243 0.5472 0.4685 0.040 Uiso 1 1 calc R . .
C17C C 0.6995(2) 0.4362(5) 0.50736(18) 0.0507(14) Uani 1 1 d . . .
C18C C 0.77452(17) 0.7109(4) 0.43265(16) 0.0491(9) Uani 1 1 d DU . .
F181 F 0.7660(5) 0.7233(9) 0.3827(4) 0.0470(13) Uani 0.33 1 d PDU A 1
F182 F 0.8145(3) 0.6583(9) 0.4455(4) 0.0532(13) Uani 0.33 1 d PDU A 1
F183 F 0.7819(4) 0.8126(9) 0.4465(4) 0.0502(13) Uani 0.33 1 d PDU A 1
F184 F 0.7705(5) 0.7540(10) 0.3918(4) 0.061(2) Uani 0.33 1 d PDU A 2
F185 F 0.8042(4) 0.6329(7) 0.4249(4) 0.050(2) Uani 0.33 1 d PDU A 2
F186 F 0.8007(4) 0.7677(12) 0.4653(4) 0.057(2) Uani 0.33 1 d PDU A 2
F187 F 0.7832(4) 0.6897(11) 0.3943(4) 0.056(2) Uani 0.33 1 d PDU A 3
F188 F 0.8115(3) 0.7077(9) 0.4699(3) 0.0431(19) Uani 0.33 1 d PDU A 3
F189 F 0.7679(3) 0.8161(7) 0.4273(4) 0.051(2) Uani 0.33 1 d PDU A 3
F171 F 0.66153(18) 0.3737(2) 0.49421(17) 0.0810(13) Uani 1 1 d . . .
F172 F 0.73474(16) 0.3756(3) 0.50356(19) 0.0873(15) Uani 1 1 d . . .
F173 F 0.7009(2) 0.4548(3) 0.55024(12) 0.1007(17) Uani 1 1 d . . .
C21C C 0.55466(17) 0.6854(3) 0.44086(16) 0.0364(10) Uani 1 1 d DU . .
C22C C 0.5715(2) 0.7143(4) 0.48794(18) 0.0575(14) Uani 1 1 d DU . .
H22C H 0.6032 0.7393 0.4994 0.069 Uiso 1 1 calc R . .
C23C C 0.5413(3) 0.7059(6) 0.5172(2) 0.0836(18) Uani 1 1 d DU B .
C24C C 0.4947(3) 0.6686(7) 0.5027(3) 0.0857(18) Uani 1 1 d DU . .
H24C H 0.4751 0.6620 0.5238 0.103 Uiso 1 1 calc R . .
C25C C 0.4776(3) 0.6411(5) 0.4560(3) 0.0748(18) Uani 1 1 d DU C .
C26C C 0.5073(2) 0.6503(5) 0.4256(2) 0.0482(12) Uani 1 1 d DU . .
H26C H 0.4950 0.6324 0.3939 0.058 Uiso 1 1 calc R . .
C27C C 0.5598(4) 0.7398(10) 0.5677(3) 0.119(3) Uani 1 1 d DU . .
C28C C 0.4264(3) 0.6008(9) 0.4363(4) 0.101(3) Uani 1 1 d DU . .
F271 F 0.6117(3) 0.6981(8) 0.5878(3) 0.074(3) Uani 0.50 1 d PDU B 1
F272 F 0.5433(4) 0.7359(11) 0.5986(3) 0.105(3) Uani 0.50 1 d PDU B 1
F273 F 0.5823(4) 0.8492(8) 0.5718(3) 0.107(3) Uani 0.50 1 d PDU B 1
F274 F 0.5404(5) 0.6368(9) 0.5917(4) 0.126(5) Uani 0.50 1 d PDU B 2
F275 F 0.5233(4) 0.7920(10) 0.5774(4) 0.128(4) Uani 0.50 1 d PDU B 2
F276 F 0.5919(5) 0.7380(12) 0.5798(4) 0.115(4) Uani 0.50 1 d PDU B 2
F281 F 0.4084(5) 0.5211(13) 0.4601(6) 0.074(4) Uani 0.50 1 d P C 1
F282 F 0.3922(7) 0.6598(17) 0.4228(9) 0.127(10) Uani 0.50 1 d P C 1
F283 F 0.4268(7) 0.5199(15) 0.4024(9) 0.151(7) Uani 0.50 1 d P C 1
F284 F 0.4222(6) 0.5451(16) 0.4692(10) 0.119(8) Uani 0.50 1 d P C 2
F285 F 0.4001(6) 0.6959(15) 0.4495(7) 0.107(6) Uani 0.50 1 d P C 2
F286 F 0.4137(5) 0.593(2) 0.3953(6) 0.131(8) Uani 0.50 1 d P C 2
C31C C 0.58344(15) 0.8271(3) 0.39384(14) 0.0289(9) Uani 1 1 d D . .
C32C C 0.61457(18) 0.9046(4) 0.41683(17) 0.0443(12) Uani 1 1 d D . .
H32C H 0.6433 0.8852 0.4387 0.053 Uiso 1 1 calc R . .
C33C C 0.60433(19) 1.0103(4) 0.4083(2) 0.0601(17) Uani 1 1 d D D .
C34C C 0.5626(2) 1.0411(4) 0.3770(2) 0.0548(15) Uani 1 1 d D . .
H34C H 0.5556 1.1126 0.3713 0.066 Uiso 1 1 calc R . .
C35C C 0.53118(16) 0.9665(4) 0.35425(16) 0.0357(10) Uani 1 1 d D E .
C36C C 0.54165(18) 0.8626(3) 0.36249(16) 0.0299(10) Uani 1 1 d D . .
H36C H 0.5194 0.8128 0.3461 0.036 Uiso 1 1 calc R . .
C37C C 0.6396(4) 1.0884(6) 0.4334(4) 0.119(5) Uani 1 1 d D . .
C38C C 0.48496(19) 0.9999(4) 0.32168(19) 0.0488(13) Uani 1 1 d D . .
F371 F 0.6570(12) 1.054(3) 0.4780(10) 0.097(6) Uani 0.50 1 d PDU D 1
F372 F 0.6092(4) 1.1743(8) 0.4477(5) 0.123(5) Uani 0.50 1 d PDU D 1
F373 F 0.6633(5) 1.1253(11) 0.4156(6) 0.122(4) Uani 0.50 1 d PDU D 1
F374 F 0.6612(12) 1.075(3) 0.4762(10) 0.086(5) Uani 0.50 1 d PDU D 2
F375 F 0.6322(5) 1.1823(9) 0.4219(5) 0.109(4) Uani 0.50 1 d PDU D 2
F376 F 0.6857(3) 1.0737(9) 0.4142(4) 0.100(3) Uani 0.50 1 d PDU D 2
F381 F 0.4865(9) 1.077(2) 0.2938(8) 0.067(5) Uani 0.50 1 d PU E 1
F382 F 0.4546(6) 1.0449(10) 0.3479(6) 0.079(4) Uani 0.50 1 d PU E 1
F383 F 0.4564(3) 0.9296(12) 0.2979(7) 0.093(5) Uani 0.50 1 d PU E 1
F384 F 0.4892(9) 1.0907(17) 0.3054(8) 0.081(6) Uani 0.50 1 d PU E 2
F385 F 0.4506(6) 0.9961(12) 0.3384(6) 0.097(5) Uani 0.50 1 d PU E 2
F386 F 0.4760(4) 0.9352(13) 0.2856(6) 0.093(5) Uani 0.50 1 d PU E 2
C41C C 0.57484(15) 0.6313(3) 0.35986(16) 0.0265(10) Uani 1 1 d . . .
C42C C 0.57892(13) 0.6643(3) 0.31649(14) 0.0249(8) Uani 1 1 d . . .
H42C H 0.5876 0.7343 0.3128 0.030 Uiso 1 1 calc R . .
C43C C 0.57061(15) 0.5975(4) 0.27798(15) 0.0282(9) Uani 1 1 d . F .
C44C C 0.55758(14) 0.4959(4) 0.28141(16) 0.0312(10) Uani 1 1 d . . .
H44C H 0.5514 0.4512 0.2552 0.037 Uiso 1 1 calc R . .
C45C C 0.55364(14) 0.4601(3) 0.32469(16) 0.0285(10) Uani 1 1 d . G .
C46C C 0.56217(14) 0.5266(3) 0.36250(15) 0.0294(9) Uani 1 1 d . . .
H46C H 0.5593 0.5002 0.3914 0.035 Uiso 1 1 calc R . .
C47C C 0.57482(17) 0.6373(3) 0.23224(17) 0.0341(11) Uani 1 1 d . . .
C48C C 0.53922(19) 0.3514(4) 0.3298(2) 0.0421(12) Uani 1 1 d . . .
F471 F 0.5986(6) 0.7316(9) 0.2350(5) 0.058(4) Uani 0.50 1 d PU F 1
F472 F 0.5351(7) 0.6489(16) 0.2015(8) 0.076(5) Uani 0.50 1 d PU F 1
F473 F 0.6024(3) 0.5775(10) 0.2135(3) 0.059(3) Uani 0.50 1 d PU F 1
F474 F 0.6107(6) 0.6916(12) 0.2341(6) 0.085(5) Uani 0.50 1 d PU F 2
F475 F 0.5372(7) 0.6869(15) 0.2105(7) 0.081(6) Uani 0.50 1 d PU F 2
F476 F 0.5763(5) 0.5620(10) 0.2031(4) 0.094(4) Uani 0.50 1 d PU F 2
F481 F 0.5486(6) 0.3219(14) 0.3767(5) 0.058(3) Uani 0.50 1 d PU G 1
F482 F 0.4930(5) 0.3355(14) 0.3144(5) 0.075(5) Uani 0.50 1 d PU G 1
F483 F 0.5638(4) 0.2834(10) 0.3132(6) 0.072(4) Uani 0.50 1 d PU G 1
F484 F 0.5613(6) 0.3081(15) 0.3665(6) 0.102(6) Uani 0.50 1 d PU G 2
F485 F 0.4951(5) 0.3408(15) 0.3276(6) 0.074(4) Uani 0.50 1 d PU G 2
F486 F 0.5415(7) 0.2944(12) 0.2935(7) 0.121(6) Uani 0.50 1 d PU G 2
C1E C 0.5332(13) 0.032(3) 0.4793(13) 0.027(7) Uiso 0.13 1 d P . .
Cl1E Cl 0.5205(6) 0.0589(13) 0.5374(5) 0.156(5) Uiso 0.25 1 d 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
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
C1E C1D Cl1E 145(4) 5_656 .
C1E C1D Cl2D 24(2) 5_656 .
Cl1E C1D Cl2D 167(3) . .
C1E C1D Cl1D 145(3) 5_656 .
Cl1E C1D Cl1D 56.6(12) . .
Cl2D C1D Cl1D 128.1(16) . .
C1E C1D Cl1E 76(3) 5_656 5_656
Cl1E C1D Cl1E 134.6(16) . 5_656
Cl2D C1D Cl1E 52.9(10) . 5_656
Cl1D C1D Cl1E 78.1(12) . 5_656
C1E C1D C1E 136(2) 5_656 .
Cl1E C1D C1E 74.3(19) . .
Cl2D C1D C1E 113.7(17) . .
Cl1D C1D C1E 22.3(12) . .
Cl1E C1D C1E 60.9(13) 5_656 .
C1E Cl1D Cl1E 124(4) . .
C1E Cl1D C1D 97(4) . .
Cl1E Cl1D C1D 38.6(9) . .
C1E Cl1D Cl1E 54(4) . 5_656
Cl1E Cl1D Cl1E 93.8(11) . 5_656
C1D Cl1D Cl1E 55.3(11) . 5_656
C1E Cl2D Cl1E 97(3) 5_656 5_656
C1E Cl2D C1D 27(3) 5_656 .
Cl1E Cl2D C1D 71.2(13) 5_656 .
N2' Ir1 N2 83.88(16) . .
N2' Ir1 C5B 112.55(16) . .
N2 Ir1 C5B 103.39(14) . .
N2' Ir1 C3B 112.63(17) . .
N2 Ir1 C3B 162.61(16) . .
C5B Ir1 C3B 66.05(16) . .
N2' Ir1 C4B 95.43(16) . .
N2 Ir1 C4B 138.41(15) . .
C5B Ir1 C4B 38.91(16) . .
C3B Ir1 C4B 38.89(16) . .
N2' Ir1 C1B 151.86(18) . .
N2 Ir1 C1B 97.74(14) . .
C5B Ir1 C1B 39.60(17) . .
C3B Ir1 C1B 65.19(15) . .
C4B Ir1 C1B 64.81(16) . .
N2' Ir1 C2B 151.59(19) . .
N2 Ir1 C2B 124.50(16) . .
C5B Ir1 C2B 65.59(15) . .
C3B Ir1 C2B 39.32(17) . .
C4B Ir1 C2B 64.86(15) . .
C1B Ir1 C2B 38.08(16) . .
N2' Ir1 Cl1 87.19(12) . .
N2 Ir1 Cl1 86.07(11) . .
C5B Ir1 Cl1 158.67(11) . .
C3B Ir1 Cl1 99.67(12) . .
C4B Ir1 Cl1 135.51(12) . .
C1B Ir1 Cl1 120.95(13) . .
C2B Ir1 Cl1 93.25(11) . .
N2 N1 C5 111.0(4) . .
N2 N1 C1A 120.3(4) . .
C5 N1 C1A 128.3(4) . .
C3 N2 N1 106.1(4) . .
C3 N2 Ir1 131.2(3) . .
N1 N2 Ir1 122.7(3) . .
N2 C3 C4 108.8(5) . .
N2 C3 H3 125.6 . .
C4 C3 H3 125.6 . .
C5 C4 C3 107.8(5) . .
C5 C4 H4 126.1 . .
C3 C4 H4 126.1 . .
C4 C5 N1 106.2(4) . .
C4 C5 H5 126.9 . .
N1 C5 H5 126.9 . .
N1' C1A N1 110.3(4) . .
N1' C1A H1A1 109.6 . .
N1 C1A H1A1 109.6 . .
N1' C1A H1A2 109.6 . .
N1 C1A H1A2 109.6 . .
H1A1 C1A H1A2 108.1 . .
C5' N1' N2' 109.2(5) . .
C5' N1' C1A 129.9(4) . .
N2' N1' C1A 120.3(4) . .
C3' N2' N1' 106.3(5) . .
C3' N2' Ir1 131.6(4) . .
N1' N2' Ir1 122.1(3) . .
N2' C3' C4' 110.1(6) . .
N2' C3' H3' 124.9 . .
C4' C3' H3' 124.9 . .
C5' C4' C3' 106.5(5) . .
C5' C4' H4' 126.8 . .
C3' C4' H4' 126.8 . .
C4' C5' N1' 107.8(5) . .
C4' C5' H5' 126.1 . .
N1' C5' H5' 126.1 . .
C2B C1B C5B 108.8(4) . .
C2B C1B C6B 127.3(5) . .
C5B C1B C6B 123.9(4) . .
C2B C1B Ir1 71.3(3) . .
C5B C1B Ir1 69.4(2) . .
C6B C1B Ir1 125.0(3) . .
C1B C2B C3B 108.1(4) . .
C1B C2B C7B 126.9(4) . .
C3B C2B C7B 125.0(4) . .
C1B C2B Ir1 70.6(2) . .
C3B C2B Ir1 69.3(2) . .
C7B C2B Ir1 126.9(3) . .
C4B C3B C2B 107.2(4) . .
C4B C3B C8B 127.0(4) . .
C2B C3B C8B 125.5(4) . .
C4B C3B Ir1 71.1(2) . .
C2B C3B Ir1 71.4(2) . .
C8B C3B Ir1 127.4(4) . .
C5B C4B C3B 109.2(4) . .
C5B C4B C9B 126.1(4) . .
C3B C4B C9B 124.7(4) . .
C5B C4B Ir1 69.9(2) . .
C3B C4B Ir1 70.0(2) . .
C9B C4B Ir1 125.0(3) . .
C4B C5B C1B 106.5(4) . .
C4B C5B C10B 127.2(4) . .
C1B C5B C10B 125.8(4) . .
C4B C5B Ir1 71.2(2) . .
C1B C5B Ir1 71.0(2) . .
C10B C5B Ir1 129.2(3) . .
C1B C6B H6B1 109.5 . .
C1B C6B H6B2 109.5 . .
H6B1 C6B H6B2 109.5 . .
C1B C6B H6B3 109.5 . .
H6B1 C6B H6B3 109.5 . .
H6B2 C6B H6B3 109.5 . .
C2B C7B H7B1 109.5 . .
C2B C7B H7B2 109.5 . .
H7B1 C7B H7B2 109.5 . .
C2B C7B H7B3 109.5 . .
H7B1 C7B H7B3 109.5 . .
H7B2 C7B H7B3 109.5 . .
C3B C8B H8B1 109.5 . .
C3B C8B H8B2 109.5 . .
H8B1 C8B H8B2 109.5 . .
C3B C8B H8B3 109.5 . .
H8B1 C8B H8B3 109.5 . .
H8B2 C8B H8B3 109.5 . .
C4B C9B H9B1 109.5 . .
C4B C9B H9B2 109.5 . .
H9B1 C9B H9B2 109.5 . .
C4B C9B H9B3 109.5 . .
H9B1 C9B H9B3 109.5 . .
H9B2 C9B H9B3 109.5 . .
C5B C10B H10A 109.5 . .
C5B C10B H10B 109.5 . .
H10A C10B H10B 109.5 . .
C5B C10B H10C 109.5 . .
H10A C10B H10C 109.5 . .
H10B C10B H10C 109.5 . .
C41C B1C C21C 112.6(4) . .
C41C B1C C31C 112.1(3) . .
C21C B1C C31C 103.3(3) . .
C41C B1C C11C 103.9(3) . .
C21C B1C C11C 109.4(4) . .
C31C B1C C11C 115.7(4) . .
C12C C11C C16C 114.4(4) . .
C12C C11C B1C 124.7(4) . .
C16C C11C B1C 120.3(4) . .
C13C C12C C11C 122.7(4) . .
C13C C12C H12C 118.6 . .
C11C C12C H12C 118.6 . .
C12C C13C C14C 121.3(4) . .
C12C C13C C18C 121.4(4) . .
C14C C13C C18C 117.3(4) . .
C13C C14C C15C 117.6(4) . .
C13C C14C H14C 121.2 . .
C15C C14C H14C 121.2 . .
C16C C15C C14C 120.2(4) . .
C16C C15C C17C 120.2(4) . .
C14C C15C C17C 119.6(4) . .
C15C C16C C11C 123.6(4) . .
C15C C16C H16C 118.2 . .
C11C C16C H16C 118.2 . .
F173 C17C F172 111.5(5) . .
F173 C17C F171 102.7(5) . .
F172 C17C F171 102.2(5) . .
F173 C17C C15C 113.1(5) . .
F172 C17C C15C 113.4(5) . .
F171 C17C C15C 112.9(4) . .
F187 C18C F186 126.1(8) . .
F187 C18C F182 77.8(8) . .
F186 C18C F182 76.8(7) . .
F187 C18C F184 40.9(8) . .
F186 C18C F184 110.6(10) . .
F182 C18C F184 110.6(10) . .
F187 C18C F188 116.6(8) . .
F186 C18C F188 36.9(6) . .
F182 C18C F188 44.0(6) . .
F184 C18C F188 130.4(8) . .
F187 C18C F189 99.4(9) . .
F186 C18C F189 64.3(8) . .
F182 C18C F189 129.2(7) . .
F184 C18C F189 59.9(8) . .
F188 C18C F189 100.7(7) . .
F187 C18C F183 115.3(9) . .
F186 C18C F183 38.7(6) . .
F182 C18C F183 110.4(7) . .
F184 C18C F183 81.2(8) . .
F188 C18C F183 75.5(6) . .
F189 C18C F183 25.8(5) . .
F187 C18C F185 54.1(8) . .
F186 C18C F185 105.6(8) . .
F182 C18C F185 29.7(5) . .
F184 C18C F185 93.7(9) . .
F188 C18C F185 73.6(7) . .
F189 C18C F185 140.8(8) . .
F183 C18C F185 133.7(7) . .
F187 C18C F181 28.0(7) . .
F186 C18C F181 128.3(9) . .
F182 C18C F181 105.3(7) . .
F184 C18C F181 19.0(7) . .
F188 C18C F181 138.6(8) . .
F189 C18C F181 77.9(7) . .
F183 C18C F181 100.1(7) . .
F185 C18C F181 82.0(7) . .
F187 C18C C13C 116.5(6) . .
F186 C18C C13C 117.4(6) . .
F182 C18C C13C 117.8(6) . .
F184 C18C C13C 117.1(7) . .
F188 C18C C13C 112.3(6) . .
F189 C18C C13C 108.8(6) . .
F183 C18C C13C 114.1(6) . .
F185 C18C C13C 109.1(6) . .
F181 C18C C13C 107.1(6) . .
C26C C21C C22C 117.9(5) . .
C26C C21C B1C 123.2(4) . .
C22C C21C B1C 118.7(5) . .
C23C C22C C21C 119.6(6) . .
C23C C22C H22C 120.2 . .
C21C C22C H22C 120.2 . .
C22C C23C C24C 122.9(7) . .
C22C C23C C27C 118.9(8) . .
C24C C23C C27C 118.2(6) . .
C23C C24C C25C 117.8(6) . .
C23C C24C H24C 121.1 . .
C25C C24C H24C 121.1 . .
C24C C25C C26C 120.1(7) . .
C24C C25C C28C 122.0(7) . .
C26C C25C C28C 117.9(8) . .
C21C C26C C25C 121.6(6) . .
C21C C26C H26C 119.2 . .
C25C C26C H26C 119.2 . .
F276 C27C F272 105.7(13) . .
F276 C27C F275 134.9(15) . .
F272 C27C F275 48.4(7) . .
F276 C27C C23C 116.8(12) . .
F272 C27C C23C 132.2(11) . .
F275 C27C C23C 105.1(9) . .
F276 C27C F273 67.9(14) . .
F272 C27C F273 103.2(11) . .
F275 C27C F273 82.1(10) . .
C23C C27C F273 112.0(8) . .
F276 C27C F271 18.7(12) . .
F272 C27C F271 103.3(9) . .
F275 C27C F271 144.9(10) . .
C23C C27C F271 109.9(8) . .
F273 C27C F271 86.6(8) . .
F276 C27C F274 103.1(13) . .
F272 C27C F274 50.5(8) . .
F275 C27C F274 86.6(8) . .
C23C C27C F274 97.2(8) . .
F273 C27C F274 150.5(8) . .
F271 C27C F274 87.3(8) . .
F286 C28C F282 72.7(16) . .
F286 C28C F284 134.1(19) . .
F282 C28C F284 112.5(17) . .
F286 C28C F281 113.4(16) . .
F282 C28C F281 104.2(14) . .
F284 C28C F281 21.4(15) . .
F286 C28C F283 43.9(12) . .
F282 C28C F283 111.4(17) . .
F284 C28C F283 98.8(17) . .
F281 C28C F283 84.1(13) . .
F286 C28C C25C 116.0(9) . .
F282 C28C C25C 122.0(14) . .
F284 C28C C25C 99.8(11) . .
F281 C28C C25C 119.5(11) . .
F283 C28C C25C 109.4(10) . .
F286 C28C F285 106.6(16) . .
F282 C28C F285 35.6(12) . .
F284 C28C F285 95.9(16) . .
F281 C28C F285 100.4(12) . .
F283 C28C F285 147.0(15) . .
C25C C28C F285 96.9(10) . .
C32C C31C C36C 115.4(4) . .
C32C C31C B1C 124.5(4) . .
C36C C31C B1C 119.6(4) . .
C31C C32C C33C 121.7(4) . .
C31C C32C H32C 119.2 . .
C33C C32C H32C 119.2 . .
C34C C33C C32C 120.6(5) . .
C34C C33C C37C 120.7(5) . .
C32C C33C C37C 118.7(5) . .
C35C C34C C33C 118.9(5) . .
C35C C34C H34C 120.6 . .
C33C C34C H34C 120.6 . .
C34C C35C C36C 120.2(4) . .
C34C C35C C38C 118.9(4) . .
C36C C35C C38C 120.8(4) . .
C35C C36C C31C 123.2(4) . .
C35C C36C H36C 118.4 . .
C31C C36C H36C 118.4 . .
F373 C37C F375 61.8(8) . .
F373 C37C F374 110(2) . .
F375 C37C F374 114.1(18) . .
F373 C37C F371 120.0(18) . .
F375 C37C F371 124.8(19) . .
F374 C37C F371 13(4) . .
F373 C37C C33C 119.3(15) . .
F375 C37C C33C 117.8(8) . .
F374 C37C C33C 120(2) . .
F371 C37C C33C 108(2) . .
F373 C37C F372 107.3(10) . .
F375 C37C F372 46.8(8) . .
F374 C37C F372 89.5(14) . .
F371 C37C F372 93.4(13) . .
C33C C37C F372 105.1(9) . .
F373 C37C F376 34.9(11) . .
F375 C37C F376 96.6(11) . .
F374 C37C F376 95.9(12) . .
F371 C37C F376 100.2(13) . .
C33C C37C F376 105.5(9) . .
F372 C37C F376 140.8(9) . .
F385 C38C F384 110.8(15) . .
F385 C38C F383 74.2(11) . .
F384 C38C F383 122.3(14) . .
F385 C38C F381 116.9(14) . .
F384 C38C F381 17(2) . .
F383 C38C F381 107.6(15) . .
F385 C38C F386 107.1(11) . .
F384 C38C F386 106.5(14) . .
F383 C38C F386 33.0(10) . .
F381 C38C F386 89.8(14) . .
F385 C38C F382 28.6(10) . .
F384 C38C F382 88.0(14) . .
F383 C38C F382 100.9(10) . .
F381 C38C F382 99.2(13) . .
F386 C38C F382 132.3(9) . .
F385 C38C C35C 113.9(9) . .
F384 C38C C35C 110.6(12) . .
F383 C38C C35C 119.1(7) . .
F381 C38C C35C 117.6(11) . .
F386 C38C C35C 107.5(7) . .
F382 C38C C35C 109.2(8) . .
C42C C41C C46C 115.4(4) . .
C42C C41C B1C 123.1(4) . .
C46C C41C B1C 121.1(4) . .
C41C C42C C43C 122.2(4) . .
C41C C42C H42C 118.9 . .
C43C C42C H42C 118.9 . .
C44C C43C C42C 121.1(4) . .
C44C C43C C47C 118.9(4) . .
C42C C43C C47C 120.0(4) . .
C43C C44C C45C 118.1(4) . .
C43C C44C H44C 121.0 . .
C45C C44C H44C 121.0 . .
C46C C45C C44C 120.3(4) . .
C46C C45C C48C 119.8(4) . .
C44C C45C C48C 119.8(4) . .
C45C C46C C41C 122.9(4) . .
C45C C46C H46C 118.6 . .
C41C C46C H46C 118.6 . .
F474 C47C F472 123.4(13) . .
F474 C47C F475 109.3(13) . .
F472 C47C F475 25.0(14) . .
F474 C47C F476 106.2(11) . .
F472 C47C F476 77.6(12) . .
F475 C47C F476 101.5(11) . .
F474 C47C F473 76.3(10) . .
F472 C47C F473 106.8(12) . .
F475 C47C F473 126.6(11) . .
F476 C47C F473 33.7(6) . .
F474 C47C F471 27.0(10) . .
F472 C47C F471 106.2(12) . .
F475 C47C F471 86.3(12) . .
F476 C47C F471 126.2(9) . .
F473 C47C F471 101.2(9) . .
F474 C47C C43C 114.6(8) . .
F472 C47C C43C 115.4(12) . .
F475 C47C C43C 112.2(11) . .
F476 C47C C43C 112.0(7) . .
F473 C47C C43C 112.4(6) . .
F471 C47C C43C 113.6(7) . .
F484 C48C F485 106.3(13) . .
F484 C48C F483 80.0(11) . .
F485 C48C F483 123.0(11) . .
F484 C48C F482 119.0(11) . .
F485 C48C F482 17.1(13) . .
F483 C48C F482 111.5(11) . .
F484 C48C F486 110.4(12) . .
F485 C48C F486 98.9(12) . .
F483 C48C F486 33.9(9) . .
F482 C48C F486 83.4(12) . .
F484 C48C F481 23.5(12) . .
F485 C48C F481 87.7(11) . .
F483 C48C F481 102.2(10) . .
F482 C48C F481 103.1(10) . .
F486 C48C F481 128.8(11) . .
F484 C48C C45C 114.7(10) . .
F485 C48C C45C 113.7(10) . .
F483 C48C C45C 113.8(7) . .
F482 C48C C45C 113.5(9) . .
F486 C48C C45C 111.5(9) . .
F481 C48C C45C 111.7(8) . .
Cl1D C1E Cl2D 45(3) . 5_656
Cl1D C1E C1D 90(4) . 5_656
Cl2D C1E C1D 130(5) 5_656 5_656
Cl1D C1E C1D 61(3) . .
Cl2D C1E C1D 88(3) 5_656 .
C1D C1E C1D 44(2) 5_656 .
Cl1D C1E Cl1E 38(3) . .
Cl2D C1E Cl1E 56(2) 5_656 .
C1D C1E Cl1E 74(3) 5_656 .
C1D C1E Cl1E 31.9(9) . .
Cl1D C1E Cl1E 108(4) . 5_656
Cl2D C1E Cl1E 147(4) 5_656 5_656
C1D C1E Cl1E 18(2) 5_656 5_656
C1D C1E Cl1E 59.3(14) . 5_656
Cl1E C1E Cl1E 91.0(17) . 5_656
C1D Cl1E Cl1D 84.8(14) . .
C1D Cl1E Cl2D 100.4(17) . 5_656
Cl1D Cl1E Cl2D 22.9(8) . 5_656
C1D Cl1E C1D 45.4(16) . 5_656
Cl1D Cl1E C1D 39.7(10) . 5_656
Cl2D Cl1E C1D 56.0(8) 5_656 5_656
C1D Cl1E C1E 74(2) . .
Cl1D Cl1E C1E 18.4(12) . .
Cl2D Cl1E C1E 26.7(11) 5_656 .
C1D Cl1E C1E 29.5(11) 5_656 .
C1D Cl1E C1E 17(2) . 5_656
Cl1D Cl1E C1E 97.7(15) . 5_656
Cl2D Cl1E C1E 115.7(15) 5_656 5_656
C1D Cl1E C1E 59.8(13) 5_656 5_656
C1E Cl1E C1E 89.0(17) . 5_656
C1D Cl1E Cl1D 3.6(19) . 5_656
Cl1D Cl1E Cl1D 86.2(11) . 5_656
Cl2D Cl1E Cl1D 100.8(11) 5_656 5_656
C1D Cl1E Cl1D 46.6(6) 5_656 5_656
C1E Cl1E Cl1D 74.3(13) . 5_656
C1E Cl1E Cl1D 17.9(11) 5_656 5_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1D C1E 0.96(4) 5_656
C1D Cl1E 1.04(2) .
C1D Cl2D 1.645(11) .
C1D Cl1D 1.659(10) .
C1D Cl1E 1.88(3) 5_656
C1D C1E 1.89(4) .
Cl1D C1E 0.72(3) .
Cl1D Cl1E 1.391(19) .
Cl1D Cl1E 2.23(2) 5_656
Cl2D C1E 0.86(4) 5_656
Cl2D Cl1E 1.58(2) 5_656
Ir1 N2' 2.089(4) .
Ir1 N2 2.101(3) .
Ir1 C5B 2.138(4) .
Ir1 C3B 2.142(4) .
Ir1 C4B 2.156(4) .
Ir1 C1B 2.160(4) .
Ir1 C2B 2.170(5) .
Ir1 Cl1 2.3869(12) .
N1 N2 1.345(6) .
N1 C5 1.364(6) .
N1 C1A 1.444(7) .
N2 C3 1.337(6) .
C3 C4 1.394(7) .
C3 H3 0.9500 .
C4 C5 1.335(8) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C1A N1' 1.433(7) .
C1A H1A1 0.9900 .
C1A H1A2 0.9900 .
N1' C5' 1.363(6) .
N1' N2' 1.375(6) .
N2' C3' 1.333(7) .
C3' C4' 1.388(9) .
C3' H3' 0.9500 .
C4' C5' 1.357(9) .
C4' H4' 0.9500 .
C5' H5' 0.9500 .
C1B C2B 1.412(6) .
C1B C5B 1.456(6) .
C1B C6B 1.500(6) .
C2B C3B 1.451(6) .
C2B C7B 1.494(6) .
C3B C4B 1.431(6) .
C3B C8B 1.508(7) .
C4B C5B 1.430(6) .
C4B C9B 1.502(6) .
C5B C10B 1.489(6) .
C6B H6B1 0.9800 .
C6B H6B2 0.9800 .
C6B H6B3 0.9800 .
C7B H7B1 0.9800 .
C7B H7B2 0.9800 .
C7B H7B3 0.9800 .
C8B H8B1 0.9800 .
C8B H8B2 0.9800 .
C8B H8B3 0.9800 .
C9B H9B1 0.9800 .
C9B H9B2 0.9800 .
C9B H9B3 0.9800 .
C10B H10A 0.9800 .
C10B H10B 0.9800 .
C10B H10C 0.9800 .
B1C C41C 1.628(6) .
B1C C21C 1.637(7) .
B1C C31C 1.638(6) .
B1C C11C 1.638(6) .
C11C C12C 1.408(7) .
C11C C16C 1.410(6) .
C12C C13C 1.372(6) .
C12C H12C 0.9500 .
C13C C14C 1.392(7) .
C13C C18C 1.489(7) .
C14C C15C 1.400(7) .
C14C H14C 0.9500 .
C15C C16C 1.370(6) .
C15C C17C 1.500(7) .
C16C H16C 0.9500 .
C17C F173 1.292(6) .
C17C F172 1.311(7) .
C17C F171 1.337(7) .
C18C F187 1.262(8) .
C18C F186 1.298(8) .
C18C F182 1.310(11) .
C18C F184 1.318(9) .
C18C F188 1.332(8) .
C18C F189 1.375(8) .
C18C F183 1.377(12) .
C18C F185 1.379(8) .
C18C F181 1.456(14) .
C21C C26C 1.402(8) .
C21C C22C 1.414(7) .
C22C C23C 1.384(9) .
C22C H22C 0.9500 .
C23C C24C 1.391(11) .
C23C C27C 1.527(11) .
C24C C25C 1.401(11) .
C24C H24C 0.9500 .
C25C C26C 1.403(8) .
C25C C28C 1.535(11) .
C26C H26C 0.9500 .
C27C F276 0.906(13) .
C27C F272 1.142(12) .
C27C F275 1.342(14) .
C27C F273 1.546(16) .
C27C F271 1.562(13) .
C27C F274 1.673(17) .
C28C F286 1.19(2) .
C28C F282 1.23(2) .
C28C F284 1.25(3) .
C28C F281 1.422(16) .
C28C F283 1.46(2) .
C28C F285 1.55(2) .
C31C C32C 1.402(7) .
C31C C36C 1.402(6) .
C32C C33C 1.405(7) .
C32C H32C 0.9500 .
C33C C34C 1.383(7) .
C33C C37C 1.491(9) .
C34C C35C 1.378(7) .
C34C H34C 0.9500 .
C35C C36C 1.382(6) .
C35C C38C 1.500(7) .
C36C H36C 0.9500 .
C37C F373 1.079(18) .
C37C F375 1.262(15) .
C37C F374 1.28(3) .
C37C F371 1.37(2) .
C37C F372 1.540(18) .
C37C F376 1.589(18) .
C38C F385 1.219(17) .
C38C F384 1.29(2) .
C38C F383 1.306(16) .
C38C F381 1.31(2) .
C38C F386 1.334(17) .
C38C F382 1.437(17) .
C41C C42C 1.395(6) .
C41C C46C 1.408(6) .
C42C C43C 1.407(6) .
C42C H42C 0.9500 .
C43C C44C 1.375(7) .
C43C C47C 1.491(7) .
C44C C45C 1.403(7) .
C44C H44C 0.9500 .
C45C C46C 1.389(6) .
C45C C48C 1.482(7) .
C46C H46C 0.9500 .
C47C F474 1.241(17) .
C47C F472 1.281(19) .
C47C F475 1.284(17) .
C47C F476 1.312(12) .
C47C F473 1.330(11) .
C47C F471 1.388(14) .
C48C F484 1.250(18) .
C48C F485 1.265(13) .
C48C F483 1.303(14) .
C48C F482 1.313(13) .
C48C F486 1.325(18) .
C48C F481 1.408(15) .
C1E Cl2D 0.86(4) 5_656
C1E C1D 0.96(4) 5_656
C1E Cl1E 1.89(4) .
C1E Cl1E 1.91(4) 5_656
Cl1E Cl2D 1.58(2) 5_656
Cl1E C1D 1.88(3) 5_656
Cl1E C1E 1.91(4) 5_656
Cl1E Cl1D 2.23(2) 5_656
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
C1E C1D Cl1D C1E 80(7) 5_656 .
Cl1E C1D Cl1D C1E -139(4) . .
Cl2D C1D Cl1D C1E 56(4) . .
Cl1E C1D Cl1D C1E 37(4) 5_656 .
C1E C1D Cl1D Cl1E -141(7) 5_656 .
Cl2D C1D Cl1D Cl1E -166(4) . .
Cl1E C1D Cl1D Cl1E 176(2) 5_656 .
C1E C1D Cl1D Cl1E 139(4) . .
C1E C1D Cl1D Cl1E 43(6) 5_656 5_656
Cl1E C1D Cl1D Cl1E -176(2) . 5_656
Cl2D C1D Cl1D Cl1E 18(2) . 5_656
C1E C1D Cl1D Cl1E -37(4) . 5_656
Cl1E C1D Cl2D C1E 37(10) . 5_656
Cl1D C1D Cl2D C1E 144(7) . 5_656
Cl1E C1D Cl2D C1E 167(6) 5_656 5_656
C1E C1D Cl2D C1E 164(6) . 5_656
C1E C1D Cl2D Cl1E -167(6) 5_656 5_656
Cl1E C1D Cl2D Cl1E -130(10) . 5_656
Cl1D C1D Cl2D Cl1E -23(2) . 5_656
C1E C1D Cl2D Cl1E -2.8(19) . 5_656
C5 N1 N2 C3 -0.5(5) . .
C1A N1 N2 C3 -174.5(4) . .
C5 N1 N2 Ir1 178.9(3) . .
C1A N1 N2 Ir1 4.9(6) . .
N2' Ir1 N2 C3 -146.5(4) . .
C5B Ir1 N2 C3 101.7(4) . .
C3B Ir1 N2 C3 51.2(7) . .
C4B Ir1 N2 C3 122.2(4) . .
C1B Ir1 N2 C3 61.8(4) . .
C2B Ir1 N2 C3 32.3(5) . .
Cl1 Ir1 N2 C3 -58.9(4) . .
N2' Ir1 N2 N1 34.2(3) . .
C5B Ir1 N2 N1 -77.5(4) . .
C3B Ir1 N2 N1 -128.0(5) . .
C4B Ir1 N2 N1 -57.1(4) . .
C1B Ir1 N2 N1 -117.5(4) . .
C2B Ir1 N2 N1 -146.9(3) . .
Cl1 Ir1 N2 N1 121.8(3) . .
N1 N2 C3 C4 -0.1(5) . .
Ir1 N2 C3 C4 -179.4(3) . .
N2 C3 C4 C5 0.6(6) . .
C3 C4 C5 N1 -0.9(6) . .
N2 N1 C5 C4 0.8(6) . .
C1A N1 C5 C4 174.3(5) . .
N2 N1 C1A N1' -59.4(6) . .
C5 N1 C1A N1' 127.8(5) . .
N1 C1A N1' C5' -130.7(5) . .
N1 C1A N1' N2' 59.0(6) . .
C5' N1' N2' C3' 1.6(5) . .
C1A N1' N2' C3' 173.7(4) . .
C5' N1' N2' Ir1 -176.6(3) . .
C1A N1' N2' Ir1 -4.5(6) . .
N2 Ir1 N2' C3' 148.0(5) . .
C5B Ir1 N2' C3' -110.0(4) . .
C3B Ir1 N2' C3' -37.6(5) . .
C4B Ir1 N2' C3' -73.8(5) . .
C1B Ir1 N2' C3' -117.0(5) . .
C2B Ir1 N2' C3' -30.0(6) . .
Cl1 Ir1 N2' C3' 61.7(4) . .
N2 Ir1 N2' N1' -34.2(4) . .
C5B Ir1 N2' N1' 67.8(4) . .
C3B Ir1 N2' N1' 140.1(3) . .
C4B Ir1 N2' N1' 104.0(4) . .
C1B Ir1 N2' N1' 60.8(5) . .
C2B Ir1 N2' N1' 147.8(3) . .
Cl1 Ir1 N2' N1' -120.6(4) . .
N1' N2' C3' C4' -2.1(6) . .
Ir1 N2' C3' C4' 176.0(4) . .
N2' C3' C4' C5' 1.8(7) . .
C3' C4' C5' N1' -0.7(7) . .
N2' N1' C5' C4' -0.5(6) . .
C1A N1' C5' C4' -171.7(5) . .
N2' Ir1 C1B C2B 129.6(4) . .
N2 Ir1 C1B C2B -138.9(2) . .
C5B Ir1 C1B C2B 119.4(3) . .
C3B Ir1 C1B C2B 37.6(2) . .
C4B Ir1 C1B C2B 80.7(3) . .
Cl1 Ir1 C1B C2B -48.8(3) . .
N2' Ir1 C1B C5B 10.2(4) . .
N2 Ir1 C1B C5B 101.7(2) . .
C3B Ir1 C1B C5B -81.8(2) . .
C4B Ir1 C1B C5B -38.7(2) . .
C2B Ir1 C1B C5B -119.4(3) . .
Cl1 Ir1 C1B C5B -168.27(18) . .
N2' Ir1 C1B C6B -107.4(5) . .
N2 Ir1 C1B C6B -15.9(5) . .
C5B Ir1 C1B C6B -117.6(5) . .
C3B Ir1 C1B C6B 160.6(5) . .
C4B Ir1 C1B C6B -156.3(5) . .
C2B Ir1 C1B C6B 123.0(5) . .
Cl1 Ir1 C1B C6B 74.1(4) . .
C5B C1B C2B C3B 0.0(5) . .
C6B C1B C2B C3B -179.7(4) . .
Ir1 C1B C2B C3B -59.4(3) . .
C5B C1B C2B C7B -178.4(4) . .
C6B C1B C2B C7B 1.9(8) . .
Ir1 C1B C2B C7B 122.2(5) . .
C5B C1B C2B Ir1 59.5(3) . .
C6B C1B C2B Ir1 -120.3(5) . .
N2' Ir1 C2B C1B -130.2(4) . .
N2 Ir1 C2B C1B 52.2(3) . .
C5B Ir1 C2B C1B -37.6(2) . .
C3B Ir1 C2B C1B -119.0(3) . .
C4B Ir1 C2B C1B -80.6(3) . .
Cl1 Ir1 C2B C1B 139.7(2) . .
N2' Ir1 C2B C3B -11.2(4) . .
N2 Ir1 C2B C3B 171.2(2) . .
C5B Ir1 C2B C3B 81.4(3) . .
C4B Ir1 C2B C3B 38.4(2) . .
C1B Ir1 C2B C3B 119.0(3) . .
Cl1 Ir1 C2B C3B -101.3(2) . .
N2' Ir1 C2B C7B 107.7(5) . .
N2 Ir1 C2B C7B -69.9(5) . .
C5B Ir1 C2B C7B -159.7(5) . .
C3B Ir1 C2B C7B 118.9(5) . .
C4B Ir1 C2B C7B 157.3(5) . .
C1B Ir1 C2B C7B -122.1(5) . .
Cl1 Ir1 C2B C7B 17.6(4) . .
C1B C2B C3B C4B -2.2(5) . .
C7B C2B C3B C4B 176.2(4) . .
Ir1 C2B C3B C4B -62.4(3) . .
C1B C2B C3B C8B -176.7(5) . .
C7B C2B C3B C8B 1.8(7) . .
Ir1 C2B C3B C8B 123.1(5) . .
C1B C2B C3B Ir1 60.2(3) . .
C7B C2B C3B Ir1 -121.3(5) . .
N2' Ir1 C3B C4B -69.3(3) . .
N2 Ir1 C3B C4B 91.6(6) . .
C5B Ir1 C3B C4B 36.3(2) . .
C1B Ir1 C3B C4B 80.0(3) . .
C2B Ir1 C3B C4B 116.5(4) . .
Cl1 Ir1 C3B C4B -160.3(2) . .
N2' Ir1 C3B C2B 174.2(2) . .
N2 Ir1 C3B C2B -24.9(6) . .
C5B Ir1 C3B C2B -80.1(3) . .
C4B Ir1 C3B C2B -116.5(4) . .
C1B Ir1 C3B C2B -36.5(2) . .
Cl1 Ir1 C3B C2B 83.3(2) . .
N2' Ir1 C3B C8B 53.4(5) . .
N2 Ir1 C3B C8B -145.8(5) . .
C5B Ir1 C3B C8B 159.0(5) . .
C4B Ir1 C3B C8B 122.7(5) . .
C1B Ir1 C3B C8B -157.3(5) . .
C2B Ir1 C3B C8B -120.9(5) . .
Cl1 Ir1 C3B C8B -37.6(4) . .
C2B C3B C4B C5B 3.6(5) . .
C8B C3B C4B C5B 177.9(5) . .
Ir1 C3B C4B C5B -59.0(3) . .
C2B C3B C4B C9B -178.1(4) . .
C8B C3B C4B C9B -3.7(7) . .
Ir1 C3B C4B C9B 119.3(4) . .
C2B C3B C4B Ir1 62.6(3) . .
C8B C3B C4B Ir1 -123.1(5) . .
N2' Ir1 C4B C5B -119.7(2) . .
N2 Ir1 C4B C5B -32.8(3) . .
C3B Ir1 C4B C5B 120.4(3) . .
C1B Ir1 C4B C5B 39.4(2) . .
C2B Ir1 C4B C5B 81.6(3) . .
Cl1 Ir1 C4B C5B 148.8(2) . .
N2' Ir1 C4B C3B 119.9(3) . .
N2 Ir1 C4B C3B -153.3(3) . .
C5B Ir1 C4B C3B -120.4(3) . .
C1B Ir1 C4B C3B -81.1(3) . .
C2B Ir1 C4B C3B -38.8(3) . .
Cl1 Ir1 C4B C3B 28.3(3) . .
N2' Ir1 C4B C9B 0.9(4) . .
N2 Ir1 C4B C9B 87.8(4) . .
C5B Ir1 C4B C9B 120.6(5) . .
C3B Ir1 C4B C9B -119.0(5) . .
C1B Ir1 C4B C9B 160.0(4) . .
C2B Ir1 C4B C9B -157.8(4) . .
Cl1 Ir1 C4B C9B -90.6(4) . .
C3B C4B C5B C1B -3.5(4) . .
C9B C4B C5B C1B 178.1(4) . .
Ir1 C4B C5B C1B -62.7(3) . .
C3B C4B C5B C10B -175.4(4) . .
C9B C4B C5B C10B 6.3(7) . .
Ir1 C4B C5B C10B 125.5(4) . .
C3B C4B C5B Ir1 59.1(3) . .
C9B C4B C5B Ir1 -119.2(4) . .
C2B C1B C5B C4B 2.1(4) . .
C6B C1B C5B C4B -178.1(4) . .
Ir1 C1B C5B C4B 62.8(3) . .
C2B C1B C5B C10B 174.2(4) . .
C6B C1B C5B C10B -6.1(7) . .
Ir1 C1B C5B C10B -125.2(4) . .
C2B C1B C5B Ir1 -60.7(3) . .
C6B C1B C5B Ir1 119.1(4) . .
N2' Ir1 C5B C4B 69.4(3) . .
N2 Ir1 C5B C4B 158.3(2) . .
C3B Ir1 C5B C4B -36.3(2) . .
C1B Ir1 C5B C4B -115.8(3) . .
C2B Ir1 C5B C4B -79.6(3) . .
Cl1 Ir1 C5B C4B -87.1(4) . .
N2' Ir1 C5B C1B -174.8(2) . .
N2 Ir1 C5B C1B -85.9(2) . .
C3B Ir1 C5B C1B 79.4(2) . .
C4B Ir1 C5B C1B 115.8(3) . .
C2B Ir1 C5B C1B 36.2(2) . .
Cl1 Ir1 C5B C1B 28.7(4) . .
N2' Ir1 C5B C10B -53.7(5) . .
N2 Ir1 C5B C10B 35.2(5) . .
C3B Ir1 C5B C10B -159.4(5) . .
C4B Ir1 C5B C10B -123.1(6) . .
C1B Ir1 C5B C10B 121.1(5) . .
C2B Ir1 C5B C10B 157.3(5) . .
Cl1 Ir1 C5B C10B 149.8(4) . .
C41C B1C C11C C12C 87.7(5) . .
C21C B1C C11C C12C -151.8(4) . .
C31C B1C C11C C12C -35.6(6) . .
C41C B1C C11C C16C -83.4(5) . .
C21C B1C C11C C16C 37.1(5) . .
C31C B1C C11C C16C 153.2(4) . .
C16C C11C C12C C13C -0.7(6) . .
B1C C11C C12C C13C -172.3(4) . .
C11C C12C C13C C14C 1.6(7) . .
C11C C12C C13C C18C -177.8(4) . .
C12C C13C C14C C15C -0.7(7) . .
C18C C13C C14C C15C 178.8(4) . .
C13C C14C C15C C16C -1.1(7) . .
C13C C14C C15C C17C 178.4(4) . .
C14C C15C C16C C11C 2.1(7) . .
C17C C15C C16C C11C -177.4(4) . .
C12C C11C C16C C15C -1.2(6) . .
B1C C11C C16C C15C 170.9(4) . .
C16C C15C C17C F173 -82.6(6) . .
C14C C15C C17C F173 97.9(6) . .
C16C C15C C17C F172 149.1(5) . .
C14C C15C C17C F172 -30.4(7) . .
C16C C15C C17C F171 33.4(7) . .
C14C C15C C17C F171 -146.0(5) . .
C12C C13C C18C F187 -80.3(10) . .
C14C C13C C18C F187 100.2(9) . .
C12C C13C C18C F186 101.0(10) . .
C14C C13C C18C F186 -78.5(11) . .
C12C C13C C18C F182 -170.0(7) . .
C14C C13C C18C F182 10.5(9) . .
C12C C13C C18C F184 -34.3(10) . .
C14C C13C C18C F184 146.2(8) . .
C12C C13C C18C F188 141.5(7) . .
C14C C13C C18C F188 -38.0(8) . .
C12C C13C C18C F189 30.9(7) . .
C14C C13C C18C F189 -148.6(6) . .
C12C C13C C18C F183 58.0(8) . .
C14C C13C C18C F183 -121.5(7) . .
C12C C13C C18C F185 -139.0(7) . .
C14C C13C C18C F185 41.5(8) . .
C12C C13C C18C F181 -51.8(7) . .
C14C C13C C18C F181 128.7(6) . .
C41C B1C C21C C26C -26.0(6) . .
C31C B1C C21C C26C 95.2(5) . .
C11C B1C C21C C26C -141.0(4) . .
C41C B1C C21C C22C 159.3(4) . .
C31C B1C C21C C22C -79.5(5) . .
C11C B1C C21C C22C 44.3(5) . .
C26C C21C C22C C23C 0.9(6) . .
B1C C21C C22C C23C 175.9(5) . .
C21C C22C C23C C24C 0.9(8) . .
C21C C22C C23C C27C -178.6(7) . .
C22C C23C C24C C25C -1.7(11) . .
C27C C23C C24C C25C 177.8(8) . .
C23C C24C C25C C26C 0.7(10) . .
C23C C24C C25C C28C -178.9(7) . .
C22C C21C C26C C25C -1.8(7) . .
B1C C21C C26C C25C -176.6(5) . .
C24C C25C C26C C21C 1.0(9) . .
C28C C25C C26C C21C -179.3(6) . .
C22C C23C C27C F276 -25(2) . .
C24C C23C C27C F276 155.1(16) . .
C22C C23C C27C F272 -175.4(14) . .
C24C C23C C27C F272 5.0(19) . .
C22C C23C C27C F275 137.6(9) . .
C24C C23C C27C F275 -42.0(13) . .
C22C C23C C27C F273 50.2(11) . .
C24C C23C C27C F273 -129.4(9) . .
C22C C23C C27C F271 -44.3(11) . .
C24C C23C C27C F271 136.1(8) . .
C22C C23C C27C F274 -134.0(7) . .
C24C C23C C27C F274 46.4(10) . .
C24C C25C C28C F286 170.3(18) . .
C26C C25C C28C F286 -9(2) . .
C24C C25C C28C F282 85.1(19) . .
C26C C25C C28C F282 -94.6(19) . .
C24C C25C C28C F284 -39.4(16) . .
C26C C25C C28C F284 141.0(14) . .
C24C C25C C28C F281 -48.2(15) . .
C26C C25C C28C F281 132.1(11) . .
C24C C25C C28C F283 -142.4(13) . .
C26C C25C C28C F283 37.9(15) . .
C24C C25C C28C F285 57.9(12) . .
C26C C25C C28C F285 -121.8(10) . .
C41C B1C C31C C32C -142.5(4) . .
C21C B1C C31C C32C 96.0(5) . .
C11C B1C C31C C32C -23.6(6) . .
C41C B1C C31C C36C 45.8(5) . .
C21C B1C C31C C36C -75.7(5) . .
C11C B1C C31C C36C 164.8(4) . .
C36C C31C C32C C33C -0.6(6) . .
B1C C31C C32C C33C -172.5(5) . .
C31C C32C C33C C34C 0.6(8) . .
C31C C32C C33C C37C -178.8(8) . .
C32C C33C C34C C35C 0.0(9) . .
C37C C33C C34C C35C 179.3(9) . .
C33C C34C C35C C36C -0.5(9) . .
C33C C34C C35C C38C 177.6(6) . .
C34C C35C C36C C31C 0.5(8) . .
C38C C35C C36C C31C -177.6(5) . .
C32C C31C C36C C35C 0.1(7) . .
B1C C31C C36C C35C 172.4(4) . .
C34C C33C C37C F373 -77.9(17) . .
C32C C33C C37C F373 101.4(14) . .
C34C C33C C37C F375 -6.4(19) . .
C32C C33C C37C F375 172.9(12) . .
C34C C33C C37C F374 140.7(14) . .
C32C C33C C37C F374 -39.9(18) . .
C34C C33C C37C F371 140.9(10) . .
C32C C33C C37C F371 -39.7(14) . .
C34C C33C C37C F372 42.4(13) . .
C32C C33C C37C F372 -138.3(8) . .
C34C C33C C37C F376 -112.8(8) . .
C32C C33C C37C F376 66.6(10) . .
C34C C35C C38C F385 -99.5(11) . .
C36C C35C C38C F385 78.6(11) . .
C34C C35C C38C F384 26.1(14) . .
C36C C35C C38C F384 -155.8(13) . .
C34C C35C C38C F383 175.9(11) . .
C36C C35C C38C F383 -6.1(13) . .
C34C C35C C38C F381 42.8(15) . .
C36C C35C C38C F381 -139.2(13) . .
C34C C35C C38C F386 142.0(9) . .
C36C C35C C38C F386 -39.9(10) . .
C34C C35C C38C F382 -69.1(9) . .
C36C C35C C38C F382 108.9(8) . .
C21C B1C C41C C42C 144.7(4) . .
C31C B1C C41C C42C 28.8(6) . .
C11C B1C C41C C42C -96.9(5) . .
C21C B1C C41C C46C -42.7(5) . .
C31C B1C C41C C46C -158.7(4) . .
C11C B1C C41C C46C 75.6(5) . .
C46C C41C C42C C43C 0.4(6) . .
B1C C41C C42C C43C 173.4(4) . .
C41C C42C C43C C44C 0.5(6) . .
C41C C42C C43C C47C 179.2(4) . .
C42C C43C C44C C45C -1.1(6) . .
C47C C43C C44C C45C -179.8(4) . .
C43C C44C C45C C46C 0.8(6) . .
C43C C44C C45C C48C 179.4(4) . .
C44C C45C C46C C41C 0.2(6) . .
C48C C45C C46C C41C -178.4(4) . .
C42C C41C C46C C45C -0.7(6) . .
B1C C41C C46C C45C -173.9(4) . .
C44C C43C C47C F474 -136.2(9) . .
C42C C43C C47C F474 45.1(10) . .
C44C C43C C47C F472 71.2(11) . .
C42C C43C C47C F472 -107.5(11) . .
C44C C43C C47C F475 98.3(11) . .
C42C C43C C47C F475 -80.4(11) . .
C44C C43C C47C F476 -15.2(9) . .
C42C C43C C47C F476 166.2(8) . .
C44C C43C C47C F473 -51.6(8) . .
C42C C43C C47C F473 129.7(7) . .
C44C C43C C47C F471 -165.8(8) . .
C42C C43C C47C F471 15.5(9) . .
C46C C45C C48C F484 -41.5(12) . .
C44C C45C C48C F484 139.9(11) . .
C46C C45C C48C F485 81.2(10) . .
C44C C45C C48C F485 -97.4(10) . .
C46C C45C C48C F483 -131.2(8) . .
C44C C45C C48C F483 50.2(10) . .
C46C C45C C48C F482 99.9(10) . .
C44C C45C C48C F482 -78.7(10) . .
C46C C45C C48C F486 -168.0(10) . .
C44C C45C C48C F486 13.4(11) . .
C46C C45C C48C F481 -16.2(9) . .
C44C C45C C48C F481 165.2(8) . .
Cl1E Cl1D C1E Cl2D 90(4) . 5_656
C1D Cl1D C1E Cl2D 120(3) . 5_656
Cl1E Cl1D C1E Cl2D 157(3) 5_656 5_656
Cl1E Cl1D C1E C1D -64(5) . 5_656
C1D Cl1D C1E C1D -34(4) . 5_656
Cl1E Cl1D C1E C1D 3.4(17) 5_656 5_656
Cl1E Cl1D C1E C1D -30(3) . .
Cl1E Cl1D C1E C1D 38(3) 5_656 .
C1D Cl1D C1E Cl1E 30(3) . .
Cl1E Cl1D C1E Cl1E 67(5) 5_656 .
Cl1E Cl1D C1E Cl1E -67(5) . 5_656
C1D Cl1D C1E Cl1E -38(3) . 5_656
C1E C1D C1E Cl1D -126(6) 5_656 .
Cl1E C1D C1E Cl1D 35(4) . .
Cl2D C1D C1E Cl1D -135(4) . .
Cl1E C1D C1E Cl1D -137(4) 5_656 .
C1E C1D C1E Cl2D -164(6) 5_656 5_656
Cl1E C1D C1E Cl2D -3(3) . 5_656
Cl2D C1D C1E Cl2D -173(3) . 5_656
Cl1D C1D C1E Cl2D -38(3) . 5_656
Cl1E C1D C1E Cl2D -176(3) 5_656 5_656
C1E C1D C1E C1D -0.004(11) 5_656 5_656
Cl1E C1D C1E C1D 161(6) . 5_656
Cl2D C1D C1E C1D -9(3) . 5_656
Cl1D C1D C1E C1D 126(6) . 5_656
Cl1E C1D C1E C1D -12(4) 5_656 5_656
C1E C1D C1E Cl1E -161(6) 5_656 .
Cl2D C1D C1E Cl1E -170(3) . .
Cl1D C1D C1E Cl1E -35(4) . .
Cl1E C1D C1E Cl1E -172(2) 5_656 .
C1E C1D C1E Cl1E 12(4) 5_656 5_656
Cl1E C1D C1E Cl1E 172(2) . 5_656
Cl2D C1D C1E Cl1E 2.6(18) . 5_656
Cl1D C1D C1E Cl1E 137(4) . 5_656
C1E C1D Cl1E Cl1D 141(6) 5_656 .
Cl2D C1D Cl1E Cl1D 116(10) . .
Cl1E C1D Cl1E Cl1D -5(3) 5_656 .
C1E C1D Cl1E Cl1D -15.0(14) . .
C1E C1D Cl1E Cl2D 158(6) 5_656 5_656
Cl2D C1D Cl1E Cl2D 133(9) . 5_656
Cl1D C1D Cl1E Cl2D 16.8(10) . 5_656
Cl1E C1D Cl1E Cl2D 11(4) 5_656 5_656
C1E C1D Cl1E Cl2D 1.8(16) . 5_656
C1E C1D Cl1E C1D 147(9) 5_656 5_656
Cl2D C1D Cl1E C1D 122(12) . 5_656
Cl1D C1D Cl1E C1D 5(3) . 5_656
Cl1E C1D Cl1E C1D 0.000(8) 5_656 5_656
C1E C1D Cl1E C1D -10(3) . 5_656
C1E C1D Cl1E C1E 156(6) 5_656 .
Cl2D C1D Cl1E C1E 131(10) . .
Cl1D C1D Cl1E C1E 15.0(14) . .
Cl1E C1D Cl1E C1E 10(3) 5_656 .
Cl2D C1D Cl1E C1E -25(7) . 5_656
Cl1D C1D Cl1E C1E -141(6) . 5_656
Cl1E C1D Cl1E C1E -147(9) 5_656 5_656
C1E C1D Cl1E C1E -156(6) . 5_656
C1E C1D Cl1E Cl1D -106(26) 5_656 5_656
Cl2D C1D Cl1E Cl1D -131(31) . 5_656
Cl1D C1D Cl1E Cl1D 113(26) . 5_656
Cl1E C1D Cl1E Cl1D 107(28) 5_656 5_656
C1E C1D Cl1E Cl1D 98(26) . 5_656
C1E Cl1D Cl1E C1D 52(6) . .
Cl1E Cl1D Cl1E C1D 3.3(19) 5_656 .
C1E Cl1D Cl1E Cl2D -81(5) . 5_656
C1D Cl1D Cl1E Cl2D -133(3) . 5_656
Cl1E Cl1D Cl1E Cl2D -130(3) 5_656 5_656
C1E Cl1D Cl1E C1D 46(5) . 5_656
C1D Cl1D Cl1E C1D -6(4) . 5_656
Cl1E Cl1D Cl1E C1D -2.8(16) 5_656 5_656
C1D Cl1D Cl1E C1E -52(6) . .
Cl1E Cl1D Cl1E C1E -49(5) 5_656 .
C1E Cl1D Cl1E C1E 63(6) . 5_656
C1D Cl1D Cl1E C1E 10(2) . 5_656
Cl1E Cl1D Cl1E C1E 13.7(12) 5_656 5_656
C1E Cl1D Cl1E Cl1D 49(5) . 5_656
C1D Cl1D Cl1E Cl1D -3.3(19) . 5_656
Cl1E Cl1D Cl1E Cl1D -0.002(1) 5_656 5_656
Cl1D C1E Cl1E C1D -125(6) . .
Cl2D C1E Cl1E C1D 176(4) 5_656 .
C1D C1E Cl1E C1D -14(4) 5_656 .
Cl1E C1E Cl1E C1D -7(2) 5_656 .
Cl2D C1E Cl1E Cl1D -59(4) 5_656 .
C1D C1E Cl1E Cl1D 111(6) 5_656 .
C1D C1E Cl1E Cl1D 125(6) . .
Cl1E C1E Cl1E Cl1D 118(5) 5_656 .
Cl1D C1E Cl1E Cl2D 59(4) . 5_656
C1D C1E Cl1E Cl2D 170(5) 5_656 5_656
C1D C1E Cl1E Cl2D -176(4) . 5_656
Cl1E C1E Cl1E Cl2D 177(4) 5_656 5_656
Cl1D C1E Cl1E C1D -111(6) . 5_656
Cl2D C1E Cl1E C1D -170(5) 5_656 5_656
C1D C1E Cl1E C1D 14(4) . 5_656
Cl1E C1E Cl1E C1D 7(2) 5_656 5_656
Cl1D C1E Cl1E C1E -118(5) . 5_656
Cl2D C1E Cl1E C1E -177(4) 5_656 5_656
C1D C1E Cl1E C1E -7(2) 5_656 5_656
C1D C1E Cl1E C1E 7(2) . 5_656
Cl1E C1E Cl1E C1E -0.002(3) 5_656 5_656
Cl1D C1E Cl1E Cl1D -129(5) . 5_656
Cl2D C1E Cl1E Cl1D 172(3) 5_656 5_656
C1D C1E Cl1E Cl1D -18(3) 5_656 5_656
C1D C1E Cl1E Cl1D -3.7(19) . 5_656
Cl1E C1E Cl1E Cl1D -10.3(9) 5_656 5_656
