#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/95/4079521.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_4079521
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), (C23 H28 Cl Ir N5), 0.5(C H2 Cl2)'
_chemical_formula_sum            'C55.5 H41 B Cl2 F24 Ir N5'
_chemical_formula_weight         1507.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                117.541(2)
_cell_angle_beta                 96.775(2)
_cell_angle_gamma                101.575(2)
_cell_formula_units_Z            2
_cell_length_a                   12.5013(14)
_cell_length_b                   16.3750(8)
_cell_length_c                   16.9370(8)
_cell_measurement_reflns_used    9611
_cell_measurement_temperature    151(2)
_cell_measurement_theta_max      30.47
_cell_measurement_theta_min      2.30
_cell_volume                     2921.8(4)
_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      151(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37589
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    2.496
_exptl_absorpt_correction_T_max  0.6850
_exptl_absorpt_correction_T_min  0.4255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             1482
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     876
_refine_ls_number_reflns         10113
_refine_ls_number_restraints     204
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0195
_refine_ls_R_factor_gt           0.0186
_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)+(0.0191P)²+2.9979P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0467
_refine_ls_wR_factor_ref         0.0474
_reflns_number_gt                9804
_reflns_number_total             10113
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300792b_si_003.cif
_cod_data_source_block           carol4_p1bar
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        2921.7(4)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C55.50 H41 B Cl2 F24 Ir N5'
_cod_database_code               4079521
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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
Ir1 Ir -0.126123(6) 0.836259(5) 0.621563(5) 0.01527(4) Uani 1 1 d . . .
N1 N -0.06006(16) 1.05833(13) 0.74733(12) 0.0213(4) Uani 1 1 d . . .
N2 N -0.14438(15) 0.97399(13) 0.70525(13) 0.0203(4) Uani 1 1 d . . .
C3 C -0.2381(2) 0.99839(18) 0.72345(17) 0.0281(5) Uani 1 1 d . . .
H3 H -0.3110 0.9542 0.7022 0.034 Uiso 1 1 calc R . .
C4 C -0.2137(2) 1.09760(19) 0.77790(19) 0.0343(6) Uani 1 1 d . . .
H4 H -0.2650 1.1331 0.8010 0.041 Uiso 1 1 calc R . .
C5 C -0.1005(2) 1.13339(17) 0.79132(17) 0.0297(6) Uani 1 1 d . . .
H5 H -0.0579 1.1993 0.8255 0.036 Uiso 1 1 calc R . .
C1A C 0.05623(19) 1.05862(16) 0.74457(15) 0.0226(5) Uani 1 1 d . . .
H1A1 H 0.0827 1.0294 0.7800 0.027 Uiso 1 1 calc R . .
H2A1 H 0.1044 1.1259 0.7739 0.027 Uiso 1 1 calc R . .
N1' N 0.11140(15) 0.94332(13) 0.51805(13) 0.0198(4) Uani 1 1 d . . .
N2' N 0.02746(15) 0.87437(13) 0.51175(12) 0.0190(4) Uani 1 1 d . . .
N3' N 0.00091(15) 0.91195(12) 0.59139(12) 0.0172(4) Uani 1 1 d . . .
C4' C 0.06774(18) 1.00395(15) 0.64825(15) 0.0191(4) Uani 1 1 d . . .
C5' C 0.13885(19) 1.02445(16) 0.60048(16) 0.0229(5) Uani 1 1 d . . .
H6A H 0.1953 1.0830 0.6208 0.027 Uiso 1 1 calc R . .
C6' C 0.1683(2) 0.92089(16) 0.44204(16) 0.0229(5) Uani 1 1 d . . .
H16' H 0.1977 0.9800 0.4392 0.028 Uiso 1 1 calc R . .
H26' H 0.1131 0.8732 0.3832 0.028 Uiso 1 1 calc R . .
C7' C 0.26395(19) 0.88117(16) 0.45453(15) 0.0216(5) Uani 1 1 d . . .
C8' C 0.2499(2) 0.78321(18) 0.40772(18) 0.0297(5) Uani 1 1 d . . .
H8' H 0.1794 0.7404 0.3674 0.036 Uiso 1 1 calc R . .
C9' C 0.3378(2) 0.7470(2) 0.4192(2) 0.0365(6) Uani 1 1 d . . .
H9' H 0.3272 0.6795 0.3868 0.044 Uiso 1 1 calc R . .
C10' C 0.4402(2) 0.8082(2) 0.4773(2) 0.0373(6) Uani 1 1 d . . .
H10' H 0.5010 0.7833 0.4841 0.045 Uiso 1 1 calc R . .
C11' C 0.4545(2) 0.9060(2) 0.52569(19) 0.0379(6) Uani 1 1 d . . .
H11' H 0.5248 0.9483 0.5669 0.046 Uiso 1 1 calc R . .
C12' C 0.3672(2) 0.94270(19) 0.51463(17) 0.0315(6) Uani 1 1 d . . .
H12' H 0.3776 1.0101 0.5481 0.038 Uiso 1 1 calc R . .
C1B C -0.23017(19) 0.70722(16) 0.61123(17) 0.0249(5) Uani 1 1 d . . .
C2B C -0.1752(2) 0.77337(17) 0.70437(17) 0.0253(5) Uani 1 1 d . . .
C3B C -0.0546(2) 0.79362(16) 0.71369(16) 0.0238(5) Uani 1 1 d . . .
C4B C -0.03816(19) 0.73601(16) 0.62355(16) 0.0222(5) Uani 1 1 d . . .
C5B C -0.1451(2) 0.68519(15) 0.56000(16) 0.0232(5) Uani 1 1 d . . .
C6B C -0.3554(2) 0.6645(2) 0.5714(2) 0.0450(7) Uani 1 1 d . . .
H6B1 H -0.3789 0.6004 0.5648 0.068 Uiso 1 1 calc R . .
H6B2 H -0.3741 0.6592 0.5111 0.068 Uiso 1 1 calc R . .
H6B3 H -0.3945 0.7060 0.6124 0.068 Uiso 1 1 calc R . .
C7B C -0.2313(3) 0.8158(2) 0.7813(2) 0.0451(7) Uani 1 1 d . . .
H7B1 H -0.3033 0.8213 0.7576 0.068 Uiso 1 1 calc R . .
H7B2 H -0.1827 0.8798 0.8284 0.068 Uiso 1 1 calc R . .
H7B3 H -0.2447 0.7741 0.8081 0.068 Uiso 1 1 calc R . .
C8B C 0.0349(3) 0.8522(2) 0.80103(19) 0.0402(7) Uani 1 1 d . . .
H8B1 H 0.0094 0.9038 0.8457 0.060 Uiso 1 1 calc R . .
H8B2 H 0.1037 0.8803 0.7891 0.060 Uiso 1 1 calc R . .
H8B3 H 0.0502 0.8109 0.8257 0.060 Uiso 1 1 calc R . .
C9B C 0.0736(2) 0.7323(2) 0.6014(2) 0.0385(7) Uani 1 1 d . . .
H9B1 H 0.0977 0.6835 0.6109 0.058 Uiso 1 1 calc R . .
H9B2 H 0.1291 0.7953 0.6415 0.058 Uiso 1 1 calc R . .
H9B3 H 0.0673 0.7157 0.5372 0.058 Uiso 1 1 calc R . .
C10B C -0.1661(3) 0.61482(19) 0.45957(18) 0.0416(7) Uani 1 1 d . . .
H10B H -0.1016 0.6317 0.4367 0.062 Uiso 1 1 calc R . .
H10C H -0.2340 0.6170 0.4261 0.062 Uiso 1 1 calc R . .
H10D H -0.1765 0.5498 0.4503 0.062 Uiso 1 1 calc R . .
Cl1A Cl -0.25467(5) 0.82954(4) 0.50036(4) 0.02473(12) Uani 1 1 d . . .
B1C B 0.7525(2) 0.32304(17) 0.10332(17) 0.0170(5) Uani 1 1 d . . .
C11C C 0.71695(18) 0.30314(15) -0.00160(15) 0.0173(4) Uani 1 1 d . . .
C12C C 0.61218(18) 0.24412(15) -0.06211(15) 0.0199(5) Uani 1 1 d . . .
H12C H 0.5617 0.2070 -0.0450 0.024 Uiso 1 1 calc R . .
C13C C 0.57967(19) 0.23817(16) -0.14674(16) 0.0225(5) Uani 1 1 d . . .
C14C C 0.6499(2) 0.29181(16) -0.17417(16) 0.0239(5) Uani 1 1 d . . .
H14C H 0.6275 0.2881 -0.2316 0.029 Uiso 1 1 calc R . .
C15C C 0.75391(19) 0.35110(16) -0.11503(15) 0.0214(5) Uani 1 1 d . . .
C16C C 0.78668(19) 0.35575(15) -0.03154(15) 0.0198(5) Uani 1 1 d . . .
H16C H 0.8591 0.3961 0.0068 0.024 Uiso 1 1 calc R . .
C17C C 0.4695(2) 0.1693(2) -0.21001(18) 0.0360(6) Uani 1 1 d . . .
C18C C 0.8351(2) 0.41056(19) -0.14012(18) 0.0329(6) Uani 1 1 d . . .
F1C F 0.38706(15) 0.16671(18) -0.16769(13) 0.0750(7) Uani 1 1 d . . .
F2C F 0.47480(19) 0.07865(13) -0.25224(15) 0.0776(7) Uani 1 1 d . . .
F3C F 0.43327(15) 0.18597(14) -0.27654(12) 0.0572(5) Uani 1 1 d . . .
F4C F 0.78819(15) 0.41914(13) -0.20912(12) 0.0495(4) Uani 1 1 d . . .
F5C F 0.91720(17) 0.37086(18) -0.16817(19) 0.0780(7) Uani 1 1 d . . .
F6C F 0.88610(19) 0.49793(13) -0.07101(12) 0.0695(6) Uani 1 1 d . . .
C21C C 0.88859(18) 0.34302(14) 0.13610(15) 0.0176(4) Uani 1 1 d . . .
C22C C 0.95071(18) 0.29522(16) 0.07544(15) 0.0194(4) Uani 1 1 d . . .
H22C H 0.9137 0.2522 0.0126 0.023 Uiso 1 1 calc R . .
C23C C 1.06515(19) 0.30875(16) 0.10426(16) 0.0211(5) Uani 1 1 d . . .
C24C C 1.12259(19) 0.37073(16) 0.19513(16) 0.0220(5) Uani 1 1 d . . .
H24C H 1.2009 0.3809 0.2147 0.026 Uiso 1 1 calc R . .
C25C C 1.06215(19) 0.41747(16) 0.25661(16) 0.0212(5) Uani 1 1 d . . .
C26C C 0.94785(18) 0.40354(15) 0.22765(15) 0.0194(4) Uani 1 1 d . . .
H26C H 0.9088 0.4363 0.2716 0.023 Uiso 1 1 calc R . .
C27C C 1.1244(2) 0.2554(2) 0.03362(18) 0.0307(6) Uani 1 1 d . . .
C28C C 1.1188(2) 0.48825(17) 0.35512(17) 0.0266(5) Uani 1 1 d . . .
F7C F 1.07628(15) 0.15992(12) -0.01055(13) 0.0550(5) Uani 1 1 d . . .
F8C F 1.12112(15) 0.27881(15) -0.03226(11) 0.0517(5) Uani 1 1 d . . .
F9C F 1.23213(13) 0.26980(13) 0.06798(11) 0.0453(4) Uani 1 1 d . . .
F10C F 1.22485(13) 0.48905(13) 0.37872(11) 0.0500(4) Uani 1 1 d . . .
F11C F 1.12112(14) 0.57845(10) 0.37667(10) 0.0393(4) Uani 1 1 d . . .
F12C F 1.06508(13) 0.47177(11) 0.41286(10) 0.0379(4) Uani 1 1 d . . .
C31C C 0.71560(18) 0.42023(15) 0.16404(14) 0.0176(4) Uani 1 1 d . . .
C32C C 0.78324(18) 0.51019(15) 0.18465(14) 0.0188(4) Uani 1 1 d . . .
H32C H 0.8535 0.5143 0.1684 0.023 Uiso 1 1 calc R . .
C33C C 0.75122(19) 0.59344(15) 0.22796(15) 0.0205(5) Uani 1 1 d . . .
C34C C 0.6512(2) 0.59204(16) 0.25498(16) 0.0238(5) Uani 1 1 d . . .
H34C H 0.6301 0.6494 0.2857 0.029 Uiso 1 1 calc R . .
C35C C 0.58245(19) 0.50371(17) 0.23559(16) 0.0230(5) Uani 1 1 d . A .
C36C C 0.61321(18) 0.41981(16) 0.18957(15) 0.0203(5) Uani 1 1 d . . .
H36C H 0.5629 0.3602 0.1750 0.024 Uiso 1 1 calc R . .
C37C C 0.8282(2) 0.68537(17) 0.24497(17) 0.0299(6) Uani 1 1 d . . .
C38C C 0.4746(2) 0.50003(19) 0.2658(2) 0.0378(6) Uani 1 1 d DU . .
F13C F 0.86558(15) 0.67763(11) 0.17211(11) 0.0462(4) Uani 1 1 d . . .
F14C F 0.92068(17) 0.71777(14) 0.31041(14) 0.0723(7) Uani 1 1 d . . .
F15C F 0.78038(19) 0.75617(12) 0.26894(18) 0.0757(7) Uani 1 1 d . . .
F16A F 0.4163(15) 0.4116(9) 0.2445(13) 0.039(4) Uani 0.33 1 d PDU A 1
F17A F 0.4898(15) 0.5526(15) 0.3554(7) 0.069(6) Uani 0.33 1 d PDU A 1
F18A F 0.4026(12) 0.5295(13) 0.2276(13) 0.062(4) Uani 0.33 1 d PDU A 1
F16B F 0.3947(10) 0.4234(11) 0.2099(10) 0.077(5) Uani 0.33 1 d PDU A 2
F17B F 0.4930(10) 0.4945(17) 0.3446(10) 0.075(3) Uani 0.33 1 d PDU A 2
F18B F 0.4445(14) 0.5774(11) 0.2902(19) 0.087(5) Uani 0.33 1 d PDU A 2
F16C F 0.438(2) 0.4294(12) 0.2799(15) 0.061(6) Uani 0.33 1 d PU A 3
F17C F 0.4765(18) 0.5801(12) 0.3379(14) 0.071(7) Uani 0.33 1 d PU A 3
F18C F 0.3870(14) 0.4856(15) 0.1966(11) 0.066(4) Uani 0.33 1 d PU A 3
C41C C 0.69816(17) 0.23147(15) 0.11592(15) 0.0175(4) Uani 1 1 d . . .
C42C C 0.67213(18) 0.24237(16) 0.19791(15) 0.0200(5) Uani 1 1 d . . .
H42C H 0.6772 0.3049 0.2456 0.024 Uiso 1 1 calc R . .
C43C C 0.63916(19) 0.16450(17) 0.21148(16) 0.0236(5) Uani 1 1 d . . .
C44C C 0.63337(19) 0.07223(17) 0.14464(17) 0.0253(5) Uani 1 1 d . . .
H44C H 0.6113 0.0191 0.1541 0.030 Uiso 1 1 calc R . .
C45C C 0.66071(19) 0.05998(16) 0.06377(17) 0.0233(5) Uani 1 1 d . . .
C46C C 0.69150(18) 0.13768(16) 0.04964(15) 0.0197(4) Uani 1 1 d . . .
H46C H 0.7086 0.1267 -0.0070 0.024 Uiso 1 1 calc R . .
C47C C 0.6091(2) 0.1782(2) 0.29875(18) 0.0329(6) Uani 1 1 d . . .
C48C C 0.6650(2) -0.03677(18) -0.00662(19) 0.0325(6) Uani 1 1 d . . .
F19C F 0.6395(2) 0.26912(14) 0.36502(13) 0.0740(7) Uani 1 1 d . . .
F20C F 0.65981(15) 0.13359(15) 0.33394(12) 0.0530(5) Uani 1 1 d . . .
F21C F 0.49985(14) 0.14114(18) 0.28710(13) 0.0677(6) Uani 1 1 d . . .
F22C F 0.5970(2) -0.10905(12) -0.00470(16) 0.0727(7) Uani 1 1 d . . .
F23C F 0.76789(15) -0.04570(13) 0.00173(14) 0.0634(6) Uani 1 1 d . . .
F24C F 0.63370(16) -0.05425(12) -0.09262(11) 0.0520(5) Uani 1 1 d . . .
C1D C 0.4681(9) 0.5320(8) 0.0114(5) 0.070(2) Uani 0.50 1 d PDU . .
H1D H 0.410(4) 0.553(4) -0.023(3) 0.060 Uiso 0.50 1 d PD . .
H2D H 0.443(5) 0.543(5) 0.074(3) 0.060 Uiso 0.50 1 d PD . .
Cl1D Cl 0.6049(3) 0.5573(5) -0.0008(3) 0.1397(18) Uani 0.50 1 d PU . .
Cl2D Cl 0.5765(4) 0.5978(2) 0.0275(2) 0.1006(13) Uani 0.50 1 d PU . .
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'
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'
F F 0.0171 0.0103 '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'
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
N3' Ir1 N2 83.62(7) . .
N3' Ir1 C5B 114.87(8) . .
N2 Ir1 C5B 161.26(8) . .
N3' Ir1 C3B 110.13(8) . .
N2 Ir1 C3B 106.30(8) . .
C5B Ir1 C3B 65.69(9) . .
N3' Ir1 C4B 95.16(8) . .
N2 Ir1 C4B 142.36(8) . .
C5B Ir1 C4B 38.62(9) . .
C3B Ir1 C4B 39.05(9) . .
N3' Ir1 C1B 154.12(8) . .
N2 Ir1 C1B 122.26(8) . .
C5B Ir1 C1B 39.29(9) . .
C3B Ir1 C1B 65.16(9) . .
C4B Ir1 C1B 64.73(9) . .
N3' Ir1 C2B 148.56(8) . .
N2 Ir1 C2B 97.67(8) . .
C5B Ir1 C2B 65.15(9) . .
C3B Ir1 C2B 39.22(9) . .
C4B Ir1 C2B 64.86(9) . .
C1B Ir1 C2B 38.11(9) . .
N3' Ir1 Cl1A 87.31(5) . .
N2 Ir1 Cl1A 85.96(5) . .
C5B Ir1 Cl1A 97.45(6) . .
C3B Ir1 Cl1A 159.37(6) . .
C4B Ir1 Cl1A 131.65(7) . .
C1B Ir1 Cl1A 94.32(7) . .
C2B Ir1 Cl1A 124.13(7) . .
C5 N1 N2 110.60(19) . .
C5 N1 C1A 128.7(2) . .
N2 N1 C1A 120.67(17) . .
C3 N2 N1 105.67(18) . .
C3 N2 Ir1 128.89(16) . .
N1 N2 Ir1 125.32(14) . .
N2 C3 C4 110.4(2) . .
N2 C3 H3 124.8 . .
C4 C3 H3 124.8 . .
C5 C4 C3 105.7(2) . .
C5 C4 H4 127.2 . .
C3 C4 H4 127.2 . .
N1 C5 C4 107.6(2) . .
N1 C5 H5 126.2 . .
C4 C5 H5 126.2 . .
N1 C1A C4' 111.69(18) . .
N1 C1A H1A1 109.3 . .
C4' C1A H1A1 109.3 . .
N1 C1A H2A1 109.3 . .
C4' C1A H2A1 109.3 . .
H1A1 C1A H2A1 107.9 . .
N2' N1' C5' 112.23(18) . .
N2' N1' C6' 118.90(17) . .
C5' N1' C6' 128.58(19) . .
N3' N2' N1' 105.27(16) . .
N2' N3' C4' 110.83(17) . .
N2' N3' Ir1 122.54(13) . .
C4' N3' Ir1 126.63(14) . .
N3' C4' C5' 106.80(19) . .
N3' C4' C1A 119.79(19) . .
C5' C4' C1A 133.3(2) . .
N1' C5' C4' 104.87(19) . .
N1' C5' H6A 127.6 . .
C4' C5' H6A 127.6 . .
N1' C6' C7' 111.33(18) . .
N1' C6' H16' 109.4 . .
C7' C6' H16' 109.4 . .
N1' C6' H26' 109.4 . .
C7' C6' H26' 109.4 . .
H16' C6' H26' 108.0 . .
C8' C7' C12' 119.0(2) . .
C8' C7' C6' 120.6(2) . .
C12' C7' C6' 120.4(2) . .
C7' C8' C9' 120.5(2) . .
C7' C8' H8' 119.7 . .
C9' C8' H8' 119.7 . .
C10' C9' C8' 120.3(3) . .
C10' C9' H9' 119.9 . .
C8' C9' H9' 119.9 . .
C9' C10' C11' 119.7(2) . .
C9' C10' H10' 120.2 . .
C11' C10' H10' 120.2 . .
C10' C11' C12' 120.4(2) . .
C10' C11' H11' 119.8 . .
C12' C11' H11' 119.8 . .
C11' C12' C7' 120.1(2) . .
C11' C12' H12' 119.9 . .
C7' C12' H12' 119.9 . .
C2B C1B C5B 108.2(2) . .
C2B C1B C6B 126.5(2) . .
C5B C1B C6B 125.3(2) . .
C2B C1B Ir1 70.95(13) . .
C5B C1B Ir1 69.45(12) . .
C6B C1B Ir1 126.40(17) . .
C1B C2B C3B 108.7(2) . .
C1B C2B C7B 126.1(2) . .
C3B C2B C7B 125.3(2) . .
C1B C2B Ir1 70.94(13) . .
C3B C2B Ir1 70.06(12) . .
C7B C2B Ir1 125.00(17) . .
C4B C3B C2B 106.6(2) . .
C4B C3B C8B 126.2(2) . .
C2B C3B C8B 126.7(2) . .
C4B C3B Ir1 70.66(13) . .
C2B C3B Ir1 70.73(13) . .
C8B C3B Ir1 129.52(17) . .
C5B C4B C3B 108.8(2) . .
C5B C4B C9B 126.1(2) . .
C3B C4B C9B 125.1(2) . .
C5B C4B Ir1 69.91(12) . .
C3B C4B Ir1 70.29(12) . .
C9B C4B Ir1 125.07(16) . .
C4B C5B C1B 107.6(2) . .
C4B C5B C10B 126.1(2) . .
C1B C5B C10B 126.1(2) . .
C4B C5B Ir1 71.47(12) . .
C1B C5B Ir1 71.26(12) . .
C10B C5B Ir1 126.71(17) . .
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 H10B 109.5 . .
C5B C10B H10C 109.5 . .
H10B C10B H10C 109.5 . .
C5B C10B H10D 109.5 . .
H10B C10B H10D 109.5 . .
H10C C10B H10D 109.5 . .
C41C B1C C11C 114.19(18) . .
C41C B1C C21C 103.28(17) . .
C11C B1C C21C 111.16(17) . .
C41C B1C C31C 114.77(17) . .
C11C B1C C31C 103.10(17) . .
C21C B1C C31C 110.55(17) . .
C12C C11C C16C 115.7(2) . .
C12C C11C B1C 123.63(19) . .
C16C C11C B1C 120.18(19) . .
C13C C12C C11C 122.0(2) . .
C13C C12C H12C 119.0 . .
C11C C12C H12C 119.0 . .
C14C C13C C12C 121.1(2) . .
C14C C13C C17C 119.9(2) . .
C12C C13C C17C 118.9(2) . .
C13C C14C C15C 117.8(2) . .
C13C C14C H14C 121.1 . .
C15C C14C H14C 121.1 . .
C14C C15C C16C 120.9(2) . .
C14C C15C C18C 121.1(2) . .
C16C C15C C18C 118.0(2) . .
C15C C16C C11C 122.5(2) . .
C15C C16C H16C 118.8 . .
C11C C16C H16C 118.8 . .
F1C C17C F3C 106.9(2) . .
F1C C17C F2C 104.3(2) . .
F3C C17C F2C 105.7(2) . .
F1C C17C C13C 113.6(2) . .
F3C C17C C13C 113.9(2) . .
F2C C17C C13C 111.7(2) . .
F6C C18C F4C 107.5(2) . .
F6C C18C F5C 105.8(2) . .
F4C C18C F5C 104.8(2) . .
F6C C18C C15C 113.1(2) . .
F4C C18C C15C 113.4(2) . .
F5C C18C C15C 111.5(2) . .
C26C C21C C22C 115.8(2) . .
C26C C21C B1C 121.87(18) . .
C22C C21C B1C 122.13(19) . .
C23C C22C C21C 122.1(2) . .
C23C C22C H22C 118.9 . .
C21C C22C H22C 118.9 . .
C24C C23C C22C 121.0(2) . .
C24C C23C C27C 121.1(2) . .
C22C C23C C27C 118.0(2) . .
C23C C24C C25C 117.8(2) . .
C23C C24C H24C 121.1 . .
C25C C24C H24C 121.1 . .
C24C C25C C26C 121.0(2) . .
C24C C25C C28C 121.1(2) . .
C26C C25C C28C 117.8(2) . .
C25C C26C C21C 122.2(2) . .
C25C C26C H26C 118.9 . .
C21C C26C H26C 118.9 . .
F9C C27C F8C 106.9(2) . .
F9C C27C F7C 106.3(2) . .
F8C C27C F7C 105.0(2) . .
F9C C27C C23C 113.7(2) . .
F8C C27C C23C 112.3(2) . .
F7C C27C C23C 112.1(2) . .
F10C C28C F11C 106.97(19) . .
F10C C28C F12C 106.4(2) . .
F11C C28C F12C 104.73(19) . .
F10C C28C C25C 113.4(2) . .
F11C C28C C25C 112.1(2) . .
F12C C28C C25C 112.64(19) . .
C36C C31C C32C 115.58(19) . .
C36C C31C B1C 124.37(19) . .
C32C C31C B1C 119.68(19) . .
C33C C32C C31C 122.3(2) . .
C33C C32C H32C 118.9 . .
C31C C32C H32C 118.9 . .
C34C C33C C32C 121.3(2) . .
C34C C33C C37C 120.6(2) . .
C32C C33C C37C 118.1(2) . .
C33C C34C C35C 117.7(2) . .
C33C C34C H34C 121.2 . .
C35C C34C H34C 121.2 . .
C34C C35C C36C 120.9(2) . .
C34C C35C C38C 119.0(2) . .
C36C C35C C38C 120.1(2) . .
C35C C36C C31C 122.2(2) . .
C35C C36C H36C 118.9 . .
C31C C36C H36C 118.9 . .
F14C C37C F15C 106.6(2) . .
F14C C37C F13C 104.4(2) . .
F15C C37C F13C 105.6(2) . .
F14C C37C C33C 113.0(2) . .
F15C C37C C33C 113.2(2) . .
F13C C37C C33C 113.32(19) . .
F16B C38C F18B 112.9(9) . .
F16B C38C F16C 55.3(9) . .
F18B C38C F16C 129.2(12) . .
F16B C38C F17C 132.2(11) . .
F18B C38C F17C 37.5(8) . .
F16C C38C F17C 108.5(13) . .
F16B C38C F17A 127.4(10) . .
F18B C38C F17A 66.8(10) . .
F16C C38C F17A 83.4(11) . .
F17C C38C F17A 29.9(10) . .
F16B C38C F18A 75.3(8) . .
F18B C38C F18A 43.5(8) . .
F16C C38C F18A 120.5(11) . .
F17C C38C F18A 79.8(9) . .
F17A C38C F18A 106.6(9) . .
F16B C38C F16A 32.5(7) . .
F18B C38C F16A 130.7(11) . .
F16C C38C F16A 23.5(9) . .
F17C C38C F16A 125.5(12) . .
F17A C38C F16A 104.9(10) . .
F18A C38C F16A 104.4(9) . .
F16B C38C F17B 103.8(8) . .
F18B C38C F17B 104.1(9) . .
F16C C38C F17B 49.5(8) . .
F17C C38C F17B 68.4(9) . .
F17A C38C F17B 38.6(7) . .
F18A C38C F17B 135.7(9) . .
F16A C38C F17B 73.0(7) . .
F16B C38C F18C 51.0(8) . .
F18B C38C F18C 69.8(9) . .
F16C C38C F18C 103.3(10) . .
F17C C38C F18C 104.9(9) . .
F17A C38C F18C 127.9(10) . .
F18A C38C F18C 26.6(7) . .
F16A C38C F18C 82.7(9) . .
F17B C38C F18C 141.2(9) . .
F16B C38C C35C 113.6(6) . .
F18B C38C C35C 113.9(7) . .
F16C C38C C35C 115.5(11) . .
F17C C38C C35C 113.6(10) . .
F17A C38C C35C 113.0(8) . .
F18A C38C C35C 113.4(8) . .
F16A C38C C35C 113.7(9) . .
F17B C38C C35C 107.4(5) . .
F18C C38C C35C 110.0(8) . .
C46C C41C C42C 115.8(2) . .
C46C C41C B1C 120.76(19) . .
C42C C41C B1C 122.74(19) . .
C43C C42C C41C 122.0(2) . .
C43C C42C H42C 119.0 . .
C41C C42C H42C 119.0 . .
C44C C43C C42C 121.0(2) . .
C44C C43C C47C 118.3(2) . .
C42C C43C C47C 120.7(2) . .
C45C C44C C43C 118.0(2) . .
C45C C44C H44C 121.0 . .
C43C C44C H44C 121.0 . .
C44C C45C C46C 120.9(2) . .
C44C C45C C48C 119.6(2) . .
C46C C45C C48C 119.4(2) . .
C45C C46C C41C 122.3(2) . .
C45C C46C H46C 118.9 . .
C41C C46C H46C 118.9 . .
F19C C47C F21C 108.2(2) . .
F19C C47C F20C 104.8(2) . .
F21C C47C F20C 104.7(2) . .
F19C C47C C43C 113.7(2) . .
F21C C47C C43C 112.7(2) . .
F20C C47C C43C 112.0(2) . .
F23C C48C F22C 108.1(2) . .
F23C C48C F24C 105.0(2) . .
F22C C48C F24C 104.9(2) . .
F23C C48C C45C 112.1(2) . .
F22C C48C C45C 113.3(2) . .
F24C C48C C45C 112.9(2) . .
C1D C1D Cl2D 80.9(9) 2_665 .
C1D C1D Cl1D 74.6(9) 2_665 2_665
Cl2D C1D Cl1D 153.8(6) . 2_665
C1D C1D Cl1D 55.1(7) 2_665 .
Cl2D C1D Cl1D 27.2(3) . .
Cl1D C1D Cl1D 129.8(5) 2_665 .
C1D C1D Cl2D 51.3(8) 2_665 2_665
Cl2D C1D Cl2D 132.2(4) . 2_665
Cl1D C1D Cl2D 24.8(2) 2_665 2_665
Cl1D C1D Cl2D 105.9(4) . 2_665
C1D C1D H1D 138(3) 2_665 .
Cl2D C1D H1D 103(3) . .
Cl1D C1D H1D 102(3) 2_665 .
Cl1D C1D H1D 115(3) . .
Cl2D C1D H1D 113(3) 2_665 .
C1D C1D H2D 110(3) 2_665 .
Cl2D C1D H2D 113(4) . .
Cl1D C1D H2D 68(4) 2_665 .
Cl1D C1D H2D 126(3) . .
Cl2D C1D H2D 87(4) 2_665 .
H1D C1D H2D 106.7(3) . .
Cl2D Cl1D C1D 104.3(7) . 2_665
Cl2D Cl1D C1D 56.6(6) . .
C1D Cl1D C1D 50.2(5) 2_665 .
Cl1D Cl2D C1D 96.2(7) . .
Cl1D Cl2D C1D 50.9(6) . 2_665
C1D Cl2D C1D 47.8(4) . 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 N3' 2.0753(18) .
Ir1 N2 2.1153(18) .
Ir1 C5B 2.141(2) .
Ir1 C3B 2.157(2) .
Ir1 C4B 2.162(2) .
Ir1 C1B 2.165(2) .
Ir1 C2B 2.166(2) .
Ir1 Cl1A 2.3981(6) .
N1 C5 1.346(3) .
N1 N2 1.362(3) .
N1 C1A 1.459(3) .
N2 C3 1.336(3) .
C3 C4 1.390(4) .
C3 H3 0.9500 .
C4 C5 1.366(4) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C1A C4' 1.497(3) .
C1A H1A1 0.9900 .
C1A H2A1 0.9900 .
N1' N2' 1.332(3) .
N1' C5' 1.349(3) .
N1' C6' 1.477(3) .
N2' N3' 1.315(2) .
N3' C4' 1.363(3) .
C4' C5' 1.363(3) .
C5' H6A 0.9500 .
C6' C7' 1.509(3) .
C6' H16' 0.9900 .
C6' H26' 0.9900 .
C7' C8' 1.382(3) .
C7' C12' 1.392(3) .
C8' C9' 1.383(4) .
C8' H8' 0.9500 .
C9' C10' 1.375(4) .
C9' H9' 0.9500 .
C10' C11' 1.380(4) .
C10' H10' 0.9500 .
C11' C12' 1.381(4) .
C11' H11' 0.9500 .
C12' H12' 0.9500 .
C1B C2B 1.414(4) .
C1B C5B 1.448(3) .
C1B C6B 1.506(3) .
C2B C3B 1.451(3) .
C2B C7B 1.498(3) .
C3B C4B 1.443(3) .
C3B C8B 1.492(3) .
C4B C5B 1.423(3) .
C4B C9B 1.494(3) .
C5B C10B 1.500(3) .
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 H10B 0.9800 .
C10B H10C 0.9800 .
C10B H10D 0.9800 .
B1C C41C 1.636(3) .
B1C C11C 1.638(3) .
B1C C21C 1.642(3) .
B1C C31C 1.642(3) .
C11C C12C 1.400(3) .
C11C C16C 1.402(3) .
C12C C13C 1.395(3) .
C12C H12C 0.9500 .
C13C C14C 1.387(3) .
C13C C17C 1.493(3) .
C14C C15C 1.387(3) .
C14C H14C 0.9500 .
C15C C16C 1.387(3) .
C15C C18C 1.499(3) .
C16C H16C 0.9500 .
C17C F1C 1.327(3) .
C17C F3C 1.328(3) .
C17C F2C 1.338(3) .
C18C F6C 1.316(3) .
C18C F4C 1.324(3) .
C18C F5C 1.342(3) .
C21C C26C 1.396(3) .
C21C C22C 1.400(3) .
C22C C23C 1.394(3) .
C22C H22C 0.9500 .
C23C C24C 1.385(3) .
C23C C27C 1.498(3) .
C24C C25C 1.386(3) .
C24C H24C 0.9500 .
C25C C26C 1.391(3) .
C25C C28C 1.494(3) .
C26C H26C 0.9500 .
C27C F9C 1.330(3) .
C27C F8C 1.335(3) .
C27C F7C 1.342(3) .
C28C F10C 1.335(3) .
C28C F11C 1.341(3) .
C28C F12C 1.344(3) .
C31C C36C 1.398(3) .
C31C C32C 1.401(3) .
C32C C33C 1.386(3) .
C32C H32C 0.9500 .
C33C C34C 1.380(3) .
C33C C37C 1.492(3) .
C34C C35C 1.391(3) .
C34C H34C 0.9500 .
C35C C36C 1.391(3) .
C35C C38C 1.497(3) .
C36C H36C 0.9500 .
C37C F14C 1.325(3) .
C37C F15C 1.329(3) .
C37C F13C 1.332(3) .
C38C F16B 1.283(9) .
C38C F18B 1.290(10) .
C38C F16C 1.293(15) .
C38C F17C 1.308(15) .
C38C F17A 1.319(11) .
C38C F18A 1.336(10) .
C38C F16A 1.337(12) .
C38C F17B 1.375(8) .
C38C F18C 1.402(14) .
C41C C46C 1.399(3) .
C41C C42C 1.402(3) .
C42C C43C 1.390(3) .
C42C H42C 0.9500 .
C43C C44C 1.387(3) .
C43C C47C 1.495(3) .
C44C C45C 1.385(3) .
C44C H44C 0.9500 .
C45C C46C 1.390(3) .
C45C C48C 1.495(3) .
C46C H46C 0.9500 .
C47C F19C 1.322(3) .
C47C F21C 1.328(3) .
C47C F20C 1.338(3) .
C48C F23C 1.322(3) .
C48C F22C 1.327(3) .
C48C F24C 1.339(3) .
C1D C1D 1.385(13) 2_665
C1D Cl2D 1.459(12) .
C1D Cl1D 1.478(12) 2_665
C1D Cl1D 1.738(11) .
C1D Cl2D 1.846(12) 2_665
C1D H1D 1.089(2) .
C1D H2D 1.089(2) .
Cl1D Cl2D 0.798(5) .
Cl1D C1D 1.478(12) 2_665
Cl2D C1D 1.846(12) 2_665
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C5 N1 N2 C3 0.5(3) . .
C1A N1 N2 C3 177.7(2) . .
C5 N1 N2 Ir1 176.62(16) . .
C1A N1 N2 Ir1 -6.2(3) . .
N3' Ir1 N2 C3 145.2(2) . .
C5B Ir1 N2 C3 -43.8(4) . .
C3B Ir1 N2 C3 -105.6(2) . .
C4B Ir1 N2 C3 -124.6(2) . .
C1B Ir1 N2 C3 -35.1(2) . .
C2B Ir1 N2 C3 -66.4(2) . .
Cl1A Ir1 N2 C3 57.5(2) . .
N3' Ir1 N2 N1 -29.96(17) . .
C5B Ir1 N2 N1 141.0(2) . .
C3B Ir1 N2 N1 79.19(18) . .
C4B Ir1 N2 N1 60.2(2) . .
C1B Ir1 N2 N1 149.74(16) . .
C2B Ir1 N2 N1 118.37(18) . .
Cl1A Ir1 N2 N1 -117.70(17) . .
N1 N2 C3 C4 -0.8(3) . .
Ir1 N2 C3 C4 -176.78(17) . .
N2 C3 C4 C5 0.9(3) . .
N2 N1 C5 C4 0.0(3) . .
C1A N1 C5 C4 -176.9(2) . .
C3 C4 C5 N1 -0.5(3) . .
C5 N1 C1A C4' -129.2(2) . .
N2 N1 C1A C4' 54.1(3) . .
C5' N1' N2' N3' -0.1(2) . .
C6' N1' N2' N3' 174.34(18) . .
N1' N2' N3' C4' -0.3(2) . .
N1' N2' N3' Ir1 -179.91(13) . .
N2 Ir1 N3' N2' -149.24(17) . .
C5B Ir1 N3' N2' 33.96(19) . .
C3B Ir1 N3' N2' 105.70(17) . .
C4B Ir1 N3' N2' 68.58(17) . .
C1B Ir1 N3' N2' 31.3(3) . .
C2B Ir1 N3' N2' 116.49(19) . .
Cl1A Ir1 N3' N2' -63.01(16) . .
N2 Ir1 N3' C4' 31.23(18) . .
C5B Ir1 N3' C4' -145.57(18) . .
C3B Ir1 N3' C4' -73.83(19) . .
C4B Ir1 N3' C4' -110.95(19) . .
C1B Ir1 N3' C4' -148.2(2) . .
C2B Ir1 N3' C4' -63.0(2) . .
Cl1A Ir1 N3' C4' 117.46(18) . .
N2' N3' C4' C5' 0.6(3) . .
Ir1 N3' C4' C5' -179.85(15) . .
N2' N3' C4' C1A -176.63(19) . .
Ir1 N3' C4' C1A 3.0(3) . .
N1 C1A C4' N3' -52.7(3) . .
N1 C1A C4' C5' 131.0(3) . .
N2' N1' C5' C4' 0.4(3) . .
C6' N1' C5' C4' -173.3(2) . .
N3' C4' C5' N1' -0.6(3) . .
C1A C4' C5' N1' 176.1(2) . .
N2' N1' C6' C7' -87.8(2) . .
C5' N1' C6' C7' 85.6(3) . .
N1' C6' C7' C8' 99.6(2) . .
N1' C6' C7' C12' -79.3(3) . .
C12' C7' C8' C9' -1.1(4) . .
C6' C7' C8' C9' 179.9(2) . .
C7' C8' C9' C10' -0.1(4) . .
C8' C9' C10' C11' 1.3(4) . .
C9' C10' C11' C12' -1.3(4) . .
C10' C11' C12' C7' 0.1(4) . .
C8' C7' C12' C11' 1.2(4) . .
C6' C7' C12' C11' -179.9(2) . .
N3' Ir1 C1B C2B 122.62(19) . .
N2 Ir1 C1B C2B -56.70(16) . .
C5B Ir1 C1B C2B 118.87(19) . .
C3B Ir1 C1B C2B 37.53(14) . .
C4B Ir1 C1B C2B 80.83(15) . .
Cl1A Ir1 C1B C2B -144.64(13) . .
N3' Ir1 C1B C5B 3.7(3) . .
N2 Ir1 C1B C5B -175.57(12) . .
C3B Ir1 C1B C5B -81.35(14) . .
C4B Ir1 C1B C5B -38.05(13) . .
C2B Ir1 C1B C5B -118.87(19) . .
Cl1A Ir1 C1B C5B 96.49(13) . .
N3' Ir1 C1B C6B -115.6(3) . .
N2 Ir1 C1B C6B 65.1(3) . .
C5B Ir1 C1B C6B -119.3(3) . .
C3B Ir1 C1B C6B 159.3(3) . .
C4B Ir1 C1B C6B -157.4(3) . .
C2B Ir1 C1B C6B 121.8(3) . .
Cl1A Ir1 C1B C6B -22.8(2) . .
C5B C1B C2B C3B -0.5(2) . .
C6B C1B C2B C3B 178.1(2) . .
Ir1 C1B C2B C3B -60.16(15) . .
C5B C1B C2B C7B 179.6(2) . .
C6B C1B C2B C7B -1.8(4) . .
Ir1 C1B C2B C7B 119.9(2) . .
C5B C1B C2B Ir1 59.69(15) . .
C6B C1B C2B Ir1 -121.7(2) . .
N3' Ir1 C2B C1B -135.19(16) . .
N2 Ir1 C2B C1B 134.51(13) . .
C5B Ir1 C2B C1B -37.67(13) . .
C3B Ir1 C2B C1B -119.05(19) . .
C4B Ir1 C2B C1B -80.46(14) . .
Cl1A Ir1 C2B C1B 44.20(15) . .
N3' Ir1 C2B C3B -16.1(2) . .
N2 Ir1 C2B C3B -106.44(13) . .
C5B Ir1 C2B C3B 81.38(14) . .
C4B Ir1 C2B C3B 38.59(13) . .
C1B Ir1 C2B C3B 119.05(19) . .
Cl1A Ir1 C2B C3B 163.25(11) . .
N3' Ir1 C2B C7B 103.6(3) . .
N2 Ir1 C2B C7B 13.3(2) . .
C5B Ir1 C2B C7B -158.9(3) . .
C3B Ir1 C2B C7B 119.7(3) . .
C4B Ir1 C2B C7B 158.3(3) . .
C1B Ir1 C2B C7B -121.3(3) . .
Cl1A Ir1 C2B C7B -77.1(2) . .
C1B C2B C3B C4B -1.2(2) . .
C7B C2B C3B C4B 178.7(2) . .
Ir1 C2B C3B C4B -61.94(15) . .
C1B C2B C3B C8B -173.8(2) . .
C7B C2B C3B C8B 6.1(4) . .
Ir1 C2B C3B C8B 125.5(2) . .
C1B C2B C3B Ir1 60.71(16) . .
C7B C2B C3B Ir1 -119.4(2) . .
N3' Ir1 C3B C4B -72.55(14) . .
N2 Ir1 C3B C4B -161.62(12) . .
C5B Ir1 C3B C4B 36.47(13) . .
C1B Ir1 C3B C4B 79.86(14) . .
C2B Ir1 C3B C4B 116.34(19) . .
Cl1A Ir1 C3B C4B 73.7(2) . .
N3' Ir1 C3B C2B 171.11(13) . .
N2 Ir1 C3B C2B 82.03(14) . .
C5B Ir1 C3B C2B -79.87(14) . .
C4B Ir1 C3B C2B -116.34(19) . .
C1B Ir1 C3B C2B -36.48(13) . .
Cl1A Ir1 C3B C2B -42.6(3) . .
N3' Ir1 C3B C8B 49.0(3) . .
N2 Ir1 C3B C8B -40.1(3) . .
C5B Ir1 C3B C8B 158.0(3) . .
C4B Ir1 C3B C8B 121.5(3) . .
C1B Ir1 C3B C8B -158.6(3) . .
C2B Ir1 C3B C8B -122.1(3) . .
Cl1A Ir1 C3B C8B -164.75(18) . .
C2B C3B C4B C5B 2.5(2) . .
C8B C3B C4B C5B 175.1(2) . .
Ir1 C3B C4B C5B -59.48(15) . .
C2B C3B C4B C9B -178.4(2) . .
C8B C3B C4B C9B -5.8(4) . .
Ir1 C3B C4B C9B 119.6(2) . .
C2B C3B C4B Ir1 61.98(15) . .
C8B C3B C4B Ir1 -125.4(2) . .
N3' Ir1 C4B C5B -124.31(13) . .
N2 Ir1 C4B C5B 149.46(14) . .
C3B Ir1 C4B C5B 119.76(19) . .
C1B Ir1 C4B C5B 38.71(14) . .
C2B Ir1 C4B C5B 81.01(15) . .
Cl1A Ir1 C4B C5B -33.32(16) . .
N3' Ir1 C4B C3B 115.93(13) . .
N2 Ir1 C4B C3B 29.70(19) . .
C5B Ir1 C4B C3B -119.76(19) . .
C1B Ir1 C4B C3B -81.05(14) . .
C2B Ir1 C4B C3B -38.75(14) . .
Cl1A Ir1 C4B C3B -153.09(11) . .
N3' Ir1 C4B C9B -3.7(2) . .
N2 Ir1 C4B C9B -89.9(2) . .
C5B Ir1 C4B C9B 120.6(3) . .
C3B Ir1 C4B C9B -119.6(3) . .
C1B Ir1 C4B C9B 159.3(3) . .
C2B Ir1 C4B C9B -158.3(3) . .
Cl1A Ir1 C4B C9B 87.3(2) . .
C3B C4B C5B C1B -2.8(2) . .
C9B C4B C5B C1B 178.1(2) . .
Ir1 C4B C5B C1B -62.52(15) . .
C3B C4B C5B C10B -177.9(2) . .
C9B C4B C5B C10B 3.0(4) . .
Ir1 C4B C5B C10B 122.4(2) . .
C3B C4B C5B Ir1 59.71(15) . .
C9B C4B C5B Ir1 -119.4(2) . .
C2B C1B C5B C4B 2.0(2) . .
C6B C1B C5B C4B -176.6(2) . .
Ir1 C1B C5B C4B 62.65(15) . .
C2B C1B C5B C10B 177.1(2) . .
C6B C1B C5B C10B -1.5(4) . .
Ir1 C1B C5B C10B -122.3(2) . .
C2B C1B C5B Ir1 -60.63(15) . .
C6B C1B C5B Ir1 120.7(2) . .
N3' Ir1 C5B C4B 65.06(15) . .
N2 Ir1 C5B C4B -105.0(3) . .
C3B Ir1 C5B C4B -36.88(13) . .
C1B Ir1 C5B C4B -116.74(19) . .
C2B Ir1 C5B C4B -80.19(14) . .
Cl1A Ir1 C5B C4B 155.54(12) . .
N3' Ir1 C5B C1B -178.20(12) . .
N2 Ir1 C5B C1B 11.7(3) . .
C3B Ir1 C5B C1B 79.86(14) . .
C4B Ir1 C5B C1B 116.74(19) . .
C2B Ir1 C5B C1B 36.56(14) . .
Cl1A Ir1 C5B C1B -87.71(13) . .
N3' Ir1 C5B C10B -56.7(2) . .
N2 Ir1 C5B C10B 133.3(3) . .
C3B Ir1 C5B C10B -158.6(3) . .
C4B Ir1 C5B C10B -121.7(3) . .
C1B Ir1 C5B C10B 121.5(3) . .
C2B Ir1 C5B C10B 158.1(3) . .
Cl1A Ir1 C5B C10B 33.8(2) . .
C41C B1C C11C C12C 33.5(3) . .
C21C B1C C11C C12C 149.89(19) . .
C31C B1C C11C C12C -91.7(2) . .
C41C B1C C11C C16C -154.97(19) . .
C21C B1C C11C C16C -38.6(3) . .
C31C B1C C11C C16C 79.9(2) . .
C16C C11C C12C C13C 0.1(3) . .
B1C C11C C12C C13C 171.9(2) . .
C11C C12C C13C C14C -0.8(3) . .
C11C C12C C13C C17C 176.4(2) . .
C12C C13C C14C C15C 0.5(3) . .
C17C C13C C14C C15C -176.7(2) . .
C13C C14C C15C C16C 0.5(3) . .
C13C C14C C15C C18C 179.4(2) . .
C14C C15C C16C C11C -1.3(3) . .
C18C C15C C16C C11C 179.9(2) . .
C12C C11C C16C C15C 0.9(3) . .
B1C C11C C16C C15C -171.2(2) . .
C14C C13C C17C F1C -141.8(2) . .
C12C C13C C17C F1C 40.9(3) . .
C14C C13C C17C F3C -19.1(4) . .
C12C C13C C17C F3C 163.7(2) . .
C14C C13C C17C F2C 100.5(3) . .
C12C C13C C17C F2C -76.7(3) . .
C14C C15C C18C F6C 138.7(2) . .
C16C C15C C18C F6C -42.4(3) . .
C14C C15C C18C F4C 15.9(3) . .
C16C C15C C18C F4C -165.2(2) . .
C14C C15C C18C F5C -102.1(3) . .
C16C C15C C18C F5C 76.7(3) . .
C41C B1C C21C C26C -88.2(2) . .
C11C B1C C21C C26C 148.92(19) . .
C31C B1C C21C C26C 35.1(3) . .
C41C B1C C21C C22C 87.1(2) . .
C11C B1C C21C C22C -35.8(3) . .
C31C B1C C21C C22C -149.69(19) . .
C26C C21C C22C C23C -1.3(3) . .
B1C C21C C22C C23C -176.84(19) . .
C21C C22C C23C C24C 0.0(3) . .
C21C C22C C23C C27C -179.0(2) . .
C22C C23C C24C C25C 1.1(3) . .
C27C C23C C24C C25C -179.9(2) . .
C23C C24C C25C C26C -0.9(3) . .
C23C C24C C25C C28C -177.7(2) . .
C24C C25C C26C C21C -0.5(3) . .
C28C C25C C26C C21C 176.4(2) . .
C22C C21C C26C C25C 1.5(3) . .
B1C C21C C26C C25C 177.1(2) . .
C24C C23C C27C F9C 3.5(3) . .
C22C C23C C27C F9C -177.5(2) . .
C24C C23C C27C F8C -118.1(2) . .
C22C C23C C27C F8C 60.9(3) . .
C24C C23C C27C F7C 124.0(2) . .
C22C C23C C27C F7C -56.9(3) . .
C24C C25C C28C F10C -10.0(3) . .
C26C C25C C28C F10C 173.1(2) . .
C24C C25C C28C F11C 111.3(2) . .
C26C C25C C28C F11C -65.6(3) . .
C24C C25C C28C F12C -130.9(2) . .
C26C C25C C28C F12C 52.2(3) . .
C41C B1C C31C C36C -29.4(3) . .
C11C B1C C31C C36C 95.4(2) . .
C21C B1C C31C C36C -145.7(2) . .
C41C B1C C31C C32C 157.89(19) . .
C11C B1C C31C C32C -77.3(2) . .
C21C B1C C31C C32C 41.6(3) . .
C36C C31C C32C C33C 0.4(3) . .
B1C C31C C32C C33C 173.7(2) . .
C31C C32C C33C C34C 1.5(3) . .
C31C C32C C33C C37C -178.6(2) . .
C32C C33C C34C C35C -1.3(3) . .
C37C C33C C34C C35C 178.9(2) . .
C33C C34C C35C C36C -0.8(3) . .
C33C C34C C35C C38C 178.7(2) . .
C34C C35C C36C C31C 2.7(4) . .
C38C C35C C36C C31C -176.8(2) . .
C32C C31C C36C C35C -2.4(3) . .
B1C C31C C36C C35C -175.4(2) . .
C34C C33C C37C F14C 108.0(3) . .
C32C C33C C37C F14C -71.8(3) . .
C34C C33C C37C F15C -13.2(3) . .
C32C C33C C37C F15C 166.9(2) . .
C34C C33C C37C F13C -133.5(2) . .
C32C C33C C37C F13C 46.7(3) . .
C34C C35C C38C F16B 145.3(12) . .
C36C C35C C38C F16B -35.2(13) . .
C34C C35C C38C F18B 14.1(14) . .
C36C C35C C38C F18B -166.5(14) . .
C34C C35C C38C F16C -153.4(11) . .
C36C C35C C38C F16C 26.1(11) . .
C34C C35C C38C F17C -27.1(13) . .
C36C C35C C38C F17C 152.4(12) . .
C34C C35C C38C F17A -59.7(12) . .
C36C C35C C38C F17A 119.7(12) . .
C34C C35C C38C F18A 61.8(10) . .
C36C C35C C38C F18A -118.8(9) . .
C34C C35C C38C F16A -179.2(9) . .
C36C C35C C38C F16A 0.3(10) . .
C34C C35C C38C F17B -100.6(11) . .
C36C C35C C38C F17B 78.9(11) . .
C34C C35C C38C F18C 90.2(10) . .
C36C C35C C38C F18C -90.4(10) . .
C11C B1C C41C C46C 40.7(3) . .
C21C B1C C41C C46C -80.2(2) . .
C31C B1C C41C C46C 159.40(19) . .
C11C B1C C41C C42C -149.4(2) . .
C21C B1C C41C C42C 89.7(2) . .
C31C B1C C41C C42C -30.7(3) . .
C46C C41C C42C C43C -1.5(3) . .
B1C C41C C42C C43C -171.9(2) . .
C41C C42C C43C C44C 1.7(4) . .
C41C C42C C43C C47C -178.4(2) . .
C42C C43C C44C C45C -0.4(3) . .
C47C C43C C44C C45C 179.6(2) . .
C43C C44C C45C C46C -0.9(3) . .
C43C C44C C45C C48C 174.8(2) . .
C44C C45C C46C C41C 1.0(4) . .
C48C C45C C46C C41C -174.7(2) . .
C42C C41C C46C C45C 0.2(3) . .
B1C C41C C46C C45C 170.8(2) . .
C44C C43C C47C F19C 166.4(2) . .
C42C C43C C47C F19C -13.6(4) . .
C44C C43C C47C F21C -69.9(3) . .
C42C C43C C47C F21C 110.1(3) . .
C44C C43C C47C F20C 47.8(3) . .
C42C C43C C47C F20C -132.1(2) . .
C44C C45C C48C F23C -94.6(3) . .
C46C C45C C48C F23C 81.1(3) . .
C44C C45C C48C F22C 28.1(3) . .
C46C C45C C48C F22C -156.1(2) . .
C44C C45C C48C F24C 147.1(2) . .
C46C C45C C48C F24C -37.1(3) . .
C1D C1D Cl1D Cl2D -159.2(10) 2_665 .
Cl1D C1D Cl1D Cl2D -159.2(10) 2_665 .
Cl2D C1D Cl1D Cl2D -166.9(7) 2_665 .
Cl2D C1D Cl1D C1D 159.2(10) . 2_665
Cl1D C1D Cl1D C1D 0.0 2_665 2_665
Cl2D C1D Cl1D C1D -7.7(4) 2_665 2_665
C1D Cl1D Cl2D C1D -16.4(8) 2_665 .
C1D Cl1D Cl2D C1D 16.4(8) . 2_665
C1D C1D Cl2D Cl1D 17.2(9) 2_665 .
Cl1D C1D Cl2D Cl1D 38.2(17) 2_665 .
Cl2D C1D Cl2D Cl1D 17.2(9) 2_665 .
Cl1D C1D Cl2D C1D 21.0(9) 2_665 2_665
Cl1D C1D Cl2D C1D -17.2(9) . 2_665
Cl2D C1D Cl2D C1D 0.0 2_665 2_665
