#------------------------------------------------------------------------------
#$Date: 2015-12-09 17:11:56 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171277 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/66/7036668.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_7036668
loop_
_publ_author_name
'Sharninghausen, Liam S.'
'Mercado, Brandon Q.'
'Crabtree, Robert H.'
'Balcells, David'
'Campos, Jesús'
_publ_section_title
;
 Gel-assisted crystallization of [Ir4(IMe)7(CO)H10](2+) and
 [Ir4(IMe)8H9](3+) clusters derived from catalytic glycerol
 dehydrogenation.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18403
_journal_page_last               18410
_journal_paper_doi               10.1039/c5dt03302k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
'2(C32 H12 B F24), C36 H56 Ir4 N14, 1.5(C6H6)'
_chemical_formula_sum            'C109 H89 B2 F48 Ir4 N14 O'
_chemical_formula_weight         3313.36
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2014/6
_audit_update_record
;
2015-07-06 deposited with the CCDC.
2015-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                91.664(7)
_cell_angle_beta                 107.958(8)
_cell_angle_gamma                106.800(7)
_cell_formula_units_Z            2
_cell_length_a                   14.6752(3)
_cell_length_b                   20.0841(5)
_cell_length_c                   22.7318(16)
_cell_measurement_reflns_used    78689
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     6049.9(6)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_molecular_graphics
;
Dolomanov, O.V.; Bourhis, L.J.; Gildea, R.J.; Howard, J.A.K.; Puschmann, H., 
OLEX2: A complete structure solution, refinement and analysis program
(2009). J. Appl. Cryst., 42, 339-341.
;
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID imaging plate'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            107549
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.994
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    4.512
_exptl_absorpt_correction_T_max  0.571
_exptl_absorpt_correction_T_min  0.436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private Communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3198
_exptl_crystal_recrystallization_method 'Diffusion in gel matrix'
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_refine_diff_density_max         2.520
_refine_diff_density_min         -2.031
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1887
_refine_ls_number_reflns         27634
_refine_ls_number_restraints     364
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0387P)²+26.4929P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1070
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20206
_reflns_number_total             27634
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt03302k2.cif
_cod_data_source_block           spider-14151
_cod_depositor_comments
'Adding full bibliography for 7036668--7036669.cif.'
_cod_database_code               7036668
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.497
_shelx_estimated_absorpt_t_max   0.571
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.70411(2) 0.82203(2) 0.78246(2) 0.02730(7) Uani 1 1 d . . . . .
Ir2 Ir 0.64266(2) 0.70724(2) 0.67157(2) 0.02425(6) Uani 1 1 d . . . . .
Ir3 Ir 0.81150(2) 0.71050(2) 0.78982(2) 0.02224(6) Uani 1 1 d . . . . .
Ir4 Ir 0.84070(2) 0.82214(2) 0.70548(2) 0.02430(6) Uani 1 1 d . . . . .
C1 C 0.6159(5) 0.7987(4) 0.8270(4) 0.0378(18) Uani 1 1 d . . . . .
O1 O 0.5597(4) 0.7884(3) 0.8541(3) 0.0505(15) Uani 1 1 d . . . . .
N1 N 0.8887(4) 0.9320(3) 0.8822(3) 0.0325(13) Uani 1 1 d . . . . .
N2 N 0.7594(4) 0.9677(3) 0.8538(3) 0.0382(15) Uani 1 1 d . . . . .
N3 N 0.5619(5) 0.7589(3) 0.5460(3) 0.0438(16) Uani 1 1 d . . . . .
N4 N 0.4631(5) 0.7539(3) 0.5991(4) 0.0478(18) Uani 1 1 d . . . . .
N5 N 0.4649(4) 0.5753(3) 0.6158(3) 0.0397(15) Uani 1 1 d . . . . .
N6 N 0.4782(4) 0.6020(3) 0.7104(3) 0.0350(14) Uani 1 1 d . . . . .
N7 N 0.7000(4) 0.5704(3) 0.8221(3) 0.0291(12) Uani 1 1 d . . . . .
N8 N 0.7473(4) 0.6512(3) 0.8988(3) 0.0328(13) Uani 1 1 d . . . . .
N9 N 0.8924(4) 0.6168(3) 0.7223(3) 0.0267(12) Uani 1 1 d . . . . .
N10 N 0.9383(4) 0.6122(3) 0.8206(3) 0.0283(12) Uani 1 1 d . . . . .
N11 N 1.0647(4) 0.8810(3) 0.7807(3) 0.0290(13) Uani 1 1 d . . . . .
N12 N 0.9969(4) 0.9628(3) 0.7715(3) 0.0341(14) Uani 1 1 d . . . . .
N13 N 0.8969(5) 0.9123(3) 0.6085(3) 0.0406(15) Uani 1 1 d . . . . .
N14 N 0.7547(4) 0.9184(3) 0.6139(3) 0.0417(16) Uani 1 1 d . . . . .
C2 C 0.7909(5) 0.9115(3) 0.8456(3) 0.0310(15) Uani 1 1 d . . . . .
C3 C 0.9579(5) 0.8901(4) 0.8960(4) 0.0353(17) Uani 1 1 d . . . . .
H3A H 0.9550 0.8680 0.9335 0.053 Uiso 1 1 calc R U . . .
H3B H 1.0268 0.9206 0.9029 0.053 Uiso 1 1 calc R U . . .
H3C H 0.9381 0.8538 0.8607 0.053 Uiso 1 1 calc R U . . .
C4 C 0.9168(6) 0.9988(4) 0.9141(4) 0.0401(18) Uani 1 1 d . . . . .
H4 H 0.9812 1.0242 0.9429 0.048 Uiso 1 1 calc R U . . .
C5 C 0.8353(6) 1.0205(4) 0.8964(4) 0.048(2) Uani 1 1 d . . . . .
H5 H 0.8307 1.0640 0.9105 0.057 Uiso 1 1 calc R U . . .
C6 C 0.6571(6) 0.9726(4) 0.8261(5) 0.051(2) Uani 1 1 d . . . . .
H6A H 0.6412 0.9719 0.7808 0.076 Uiso 1 1 calc R U . . .
H6B H 0.6538 1.0165 0.8440 0.076 Uiso 1 1 calc R U . . .
H6C H 0.6083 0.9328 0.8349 0.076 Uiso 1 1 calc R U . . .
C7 C 0.5505(5) 0.7424(3) 0.6008(4) 0.0351(17) Uani 1 1 d . . . . .
C8 C 0.6405(7) 0.7506(4) 0.5232(4) 0.050(2) Uani 1 1 d . . . . .
H8A H 0.7064 0.7805 0.5510 0.075 Uiso 1 1 calc R U . . .
H8B H 0.6293 0.7642 0.4811 0.075 Uiso 1 1 calc R U . . .
H8C H 0.6392 0.7015 0.5220 0.075 Uiso 1 1 calc R U . . .
C9 C 0.4841(8) 0.7815(5) 0.5112(5) 0.064(3) Uani 1 1 d . . . . .
H9 H 0.4763 0.7964 0.4712 0.077 Uiso 1 1 calc R U . . .
C10 C 0.4223(7) 0.7787(5) 0.5434(5) 0.067(3) Uani 1 1 d . . . . .
H10 H 0.3621 0.7912 0.5311 0.081 Uiso 1 1 calc R U . . .
C11 C 0.4147(6) 0.7420(5) 0.6457(5) 0.056(2) Uani 1 1 d . . . . .
H11A H 0.3875 0.6914 0.6463 0.083 Uiso 1 1 calc R U . . .
H11B H 0.3597 0.7626 0.6359 0.083 Uiso 1 1 calc R U . . .
H11C H 0.4640 0.7638 0.6867 0.083 Uiso 1 1 calc R U . . .
C12 C 0.5223(5) 0.6241(3) 0.6668(4) 0.0334(16) Uani 1 1 d . . . . .
C13 C 0.4842(6) 0.5700(4) 0.5570(4) 0.046(2) Uani 1 1 d . . . . .
H13A H 0.4895 0.6146 0.5398 0.068 Uiso 1 1 calc R U . . .
H13B H 0.4287 0.5325 0.5274 0.068 Uiso 1 1 calc R U . . .
H13C H 0.5475 0.5592 0.5642 0.068 Uiso 1 1 calc R U . . .
C14 C 0.3865(6) 0.5273(4) 0.6276(5) 0.055(2) Uani 1 1 d . . . . .
H14 H 0.3361 0.4892 0.5990 0.066 Uiso 1 1 calc R U . . .
C15 C 0.3940(6) 0.5435(4) 0.6853(5) 0.054(2) Uani 1 1 d . . . . .
H15 H 0.3498 0.5196 0.7062 0.065 Uiso 1 1 calc R U . . .
C16 C 0.5078(6) 0.6358(4) 0.7732(4) 0.0422(19) Uani 1 1 d . . . . .
H16A H 0.5780 0.6662 0.7859 0.063 Uiso 1 1 calc R U . . .
H16B H 0.5014 0.6000 0.8014 0.063 Uiso 1 1 calc R U . . .
H16C H 0.4640 0.6640 0.7750 0.063 Uiso 1 1 calc R U . . .
C17 C 0.7480(5) 0.6406(3) 0.8396(3) 0.0276(14) Uani 1 1 d . . . . .
C18 C 0.6800(5) 0.5301(3) 0.7625(3) 0.0347(16) Uani 1 1 d . . . . .
H18A H 0.6718 0.5602 0.7294 0.052 Uiso 1 1 calc R U . . .
H18B H 0.6181 0.4904 0.7535 0.052 Uiso 1 1 calc R U . . .
H18C H 0.7366 0.5127 0.7647 0.052 Uiso 1 1 calc R U . . .
C19 C 0.6726(5) 0.5385(4) 0.8697(4) 0.0384(18) Uani 1 1 d . . . . .
H19 H 0.6390 0.4902 0.8686 0.046 Uiso 1 1 calc R U . . .
C20 C 0.7024(5) 0.5887(4) 0.9176(4) 0.0413(18) Uani 1 1 d . . . . .
H20 H 0.6943 0.5827 0.9572 0.050 Uiso 1 1 calc R U . . .
C21 C 0.7967(6) 0.7173(4) 0.9398(4) 0.0428(19) Uani 1 1 d . . . . .
H21A H 0.8697 0.7301 0.9488 0.064 Uiso 1 1 calc R U . . .
H21B H 0.7815 0.7124 0.9788 0.064 Uiso 1 1 calc R U . . .
H21C H 0.7720 0.7540 0.9194 0.064 Uiso 1 1 calc R U . . .
C22 C 0.8864(4) 0.6438(3) 0.7761(3) 0.0251(14) Uani 1 1 d . . . . .
C23 C 0.8503(6) 0.6328(4) 0.6594(3) 0.0374(17) Uani 1 1 d . . . . .
H23A H 0.7844 0.5978 0.6384 0.056 Uiso 1 1 calc R U . . .
H23B H 0.8959 0.6317 0.6359 0.056 Uiso 1 1 calc R U . . .
H23C H 0.8425 0.6795 0.6616 0.056 Uiso 1 1 calc R U . . .
C24 C 0.9462(5) 0.5692(3) 0.7334(4) 0.0348(17) Uani 1 1 d . . . . .
H24 H 0.9605 0.5439 0.7032 0.042 Uiso 1 1 calc R U . . .
C25 C 0.9739(5) 0.5660(3) 0.7947(4) 0.0319(16) Uani 1 1 d . . . . .
H25 H 1.0110 0.5374 0.8164 0.038 Uiso 1 1 calc R U . . .
C26 C 0.9580(5) 0.6224(4) 0.8873(3) 0.0365(17) Uani 1 1 d . . . . .
H26A H 0.9678 0.6716 0.9007 0.055 Uiso 1 1 calc R U . . .
H26B H 1.0190 0.6106 0.9092 0.055 Uiso 1 1 calc R U . . .
H26C H 0.9007 0.5921 0.8973 0.055 Uiso 1 1 calc R U . . .
C27 C 0.9733(5) 0.8923(3) 0.7562(3) 0.0278(14) Uani 1 1 d . . . . .
C28 C 1.0840(5) 0.8136(4) 0.7777(4) 0.0369(17) Uani 1 1 d . . . . .
H28A H 1.0599 0.7857 0.8077 0.055 Uiso 1 1 calc R U . . .
H28B H 1.1566 0.8218 0.7879 0.055 Uiso 1 1 calc R U . . .
H28C H 1.0484 0.7883 0.7355 0.055 Uiso 1 1 calc R U . . .
C29 C 1.1406(5) 0.9428(4) 0.8108(4) 0.0360(17) Uani 1 1 d . . . . .
H29 H 1.2095 0.9478 0.8318 0.043 Uiso 1 1 calc R U . . .
C30 C 1.0980(5) 0.9937(4) 0.8046(4) 0.0365(17) Uani 1 1 d . . . . .
H30 H 1.1309 1.0420 0.8201 0.044 Uiso 1 1 calc R U . . .
C31 C 0.9266(5) 1.0034(3) 0.7545(4) 0.0397(19) Uani 1 1 d . . . . .
H31A H 0.9259 1.0203 0.7144 0.060 Uiso 1 1 calc R U . . .
H31B H 0.9480 1.0435 0.7867 0.060 Uiso 1 1 calc R U . . .
H31C H 0.8587 0.9736 0.7510 0.060 Uiso 1 1 calc R U . . .
C32 C 0.8286(5) 0.8876(3) 0.6399(4) 0.0334(16) Uani 1 1 d . . . . .
C33 C 0.9900(6) 0.8958(4) 0.6179(4) 0.045(2) Uani 1 1 d . . . . .
H33A H 1.0383 0.9183 0.6590 0.067 Uiso 1 1 calc R U . . .
H33B H 1.0185 0.9132 0.5855 0.067 Uiso 1 1 calc R U . . .
H33C H 0.9761 0.8449 0.6157 0.067 Uiso 1 1 calc R U . . .
C34 C 0.8677(7) 0.9573(5) 0.5681(5) 0.068(3) Uani 1 1 d . . . . .
H34 H 0.9035 0.9815 0.5426 0.082 Uiso 1 1 calc R U . . .
C35 C 0.7797(7) 0.9612(5) 0.5710(5) 0.067(3) Uani 1 1 d . . . . .
H35 H 0.7414 0.9884 0.5478 0.080 Uiso 1 1 calc R U . . .
C36 C 0.6668(5) 0.9148(4) 0.6322(4) 0.044(2) Uani 1 1 d . . . . .
H36A H 0.6471 0.8710 0.6497 0.066 Uiso 1 1 calc R U . . .
H36B H 0.6108 0.9161 0.5956 0.066 Uiso 1 1 calc R U . . .
H36C H 0.6832 0.9547 0.6636 0.066 Uiso 1 1 calc R U . . .
B1 B 1.0556(5) 0.3965(4) 0.6898(4) 0.0250(15) Uani 1 1 d . . . . .
C37 C 1.1063(5) 0.4799(3) 0.6849(3) 0.0258(14) Uani 1 1 d . . . . .
C38 C 1.0949(5) 0.5071(4) 0.6288(3) 0.0352(16) Uani 1 1 d . . . . .
H38 H 1.0617 0.4757 0.5911 0.042 Uiso 1 1 calc R U . . .
C39 C 1.1298(6) 0.5780(4) 0.6255(4) 0.0416(19) Uani 1 1 d . . . . .
C40 C 1.1771(5) 0.6259(4) 0.6784(4) 0.0372(18) Uani 1 1 d . . . . .
H40 H 1.2010 0.6746 0.6758 0.045 Uiso 1 1 calc R U . . .
C41 C 1.1889(5) 0.6011(3) 0.7356(3) 0.0310(15) Uani 1 1 d . . . . .
C42 C 1.1546(5) 0.5297(3) 0.7389(3) 0.0283(14) Uani 1 1 d . . . . .
H42 H 1.1640 0.5140 0.7787 0.034 Uiso 1 1 calc R U . . .
C43 C 1.1138(8) 0.6029(5) 0.5623(5) 0.066(2) Uani 1 1 d . U . . .
F1 F 1.1632(14) 0.6683(8) 0.5602(9) 0.089(5) Uani 0.67 1 d . U P A 1
F2 F 1.0110(11) 0.5937(10) 0.5352(7) 0.087(4) Uani 0.67 1 d . U P A 1
F3 F 1.1331(10) 0.5648(5) 0.5216(5) 0.084(3) Uani 0.67 1 d . U P A 1
F1B F 1.137(3) 0.6755(15) 0.5733(17) 0.066(6) Uani 0.33 1 d . U P A 2
F2B F 1.034(2) 0.5809(17) 0.5214(14) 0.071(6) Uani 0.33 1 d . U P A 2
F3B F 1.1917(19) 0.5951(14) 0.5415(11) 0.092(6) Uani 0.33 1 d . U P A 2
C44 C 1.2361(6) 0.6539(4) 0.7936(4) 0.0407(18) Uani 1 1 d . . . . .
F4 F 1.3223(3) 0.6994(2) 0.7949(3) 0.0615(14) Uani 1 1 d . . . . .
F5 F 1.1791(4) 0.6953(3) 0.7947(3) 0.0712(16) Uani 1 1 d . . . . .
F6 F 1.2470(6) 0.6263(3) 0.8449(3) 0.092(2) Uani 1 1 d . . . . .
C45 C 1.1294(5) 0.3682(3) 0.7463(3) 0.0252(14) Uani 1 1 d . . . . .
C46 C 1.2333(5) 0.3999(4) 0.7692(3) 0.0330(16) Uani 1 1 d . . . . .
H46 H 1.2618 0.4423 0.7547 0.040 Uiso 1 1 calc R U . . .
C47 C 1.2974(5) 0.3718(4) 0.8126(4) 0.0430(19) Uani 1 1 d . . . . .
C48 C 1.2596(5) 0.3104(4) 0.8353(4) 0.0408(19) Uani 1 1 d . . . . .
H48 H 1.3031 0.2909 0.8646 0.049 Uiso 1 1 calc R U . . .
C49 C 1.1558(5) 0.2783(3) 0.8139(3) 0.0309(15) Uani 1 1 d . . . . .
C50 C 1.0931(5) 0.3061(3) 0.7701(3) 0.0270(14) Uani 1 1 d . . . . .
H50 H 1.0226 0.2822 0.7555 0.032 Uiso 1 1 calc R U . . .
C51 C 1.4079(6) 0.4117(5) 0.8373(5) 0.058(3) Uani 1 1 d . . . . .
F7 F 1.4299(4) 0.4550(3) 0.8886(3) 0.0806(19) Uani 1 1 d . . . . .
F8 F 1.4663(3) 0.3705(3) 0.8533(3) 0.0706(17) Uani 1 1 d . . . . .
F9 F 1.4400(4) 0.4521(3) 0.7976(3) 0.087(2) Uani 1 1 d . . . . .
C52 C 1.1134(6) 0.2132(3) 0.8401(4) 0.0370(17) Uani 1 1 d . . . . .
F11 F 1.1562(4) 0.1646(2) 0.8342(3) 0.0666(16) Uani 1 1 d . . . . .
F10 F 1.1304(6) 0.2241(3) 0.9003(3) 0.086(2) Uani 1 1 d . . . . .
F12 F 1.0162(4) 0.1839(3) 0.8148(3) 0.088(2) Uani 1 1 d . . . . .
C53 C 0.9473(5) 0.3918(3) 0.6984(3) 0.0263(14) Uani 1 1 d . . . . .
C54 C 0.9253(5) 0.3841(3) 0.7536(3) 0.0267(14) Uani 1 1 d . . . . .
H54 H 0.9762 0.3805 0.7900 0.032 Uiso 1 1 calc R U . . .
C55 C 0.8316(5) 0.3816(3) 0.7575(3) 0.0295(15) Uani 1 1 d . . . . .
C56 C 0.7553(5) 0.3877(4) 0.7059(3) 0.0340(16) Uani 1 1 d . . . . .
H56 H 0.6909 0.3852 0.7083 0.041 Uiso 1 1 calc R U . . .
C57 C 0.7763(5) 0.3975(4) 0.6501(3) 0.0322(16) Uani 1 1 d . . . . .
C58 C 0.8690(5) 0.3986(3) 0.6468(3) 0.0305(15) Uani 1 1 d . . . . .
H58 H 0.8805 0.4042 0.6081 0.037 Uiso 1 1 calc R U . . .
C59 C 0.8126(5) 0.3766(4) 0.8188(4) 0.0362(17) Uani 1 1 d . . . . .
F13 F 0.8666(3) 0.3416(2) 0.8566(2) 0.0458(11) Uani 1 1 d . . . . .
F14 F 0.8360(4) 0.4390(2) 0.8508(2) 0.0602(14) Uani 1 1 d . . . . .
F15 F 0.7164(3) 0.3432(3) 0.8120(2) 0.0645(15) Uani 1 1 d . . . . .
C60 C 0.6973(6) 0.4081(4) 0.5948(4) 0.0416(16) Uani 1 1 d . U . . .
F16 F 0.6894(10) 0.4702(6) 0.5960(6) 0.093(4) Uani 0.61 1 d . U P B 1
F17 F 0.6040(6) 0.3623(6) 0.5863(4) 0.060(2) Uani 0.61 1 d . U P B 1
F18 F 0.7072(7) 0.3912(6) 0.5400(4) 0.062(2) Uani 0.61 1 d . U P B 1
F16B F 0.7396(9) 0.4589(9) 0.5653(7) 0.058(3) Uani 0.39 1 d . U P B 2
F17B F 0.6385(11) 0.4393(9) 0.6128(7) 0.062(4) Uani 0.39 1 d . U P B 2
F18B F 0.6477(16) 0.3543(9) 0.5603(9) 0.093(5) Uani 0.39 1 d . U P B 2
C61 C 1.0397(5) 0.3452(3) 0.6279(3) 0.0288(15) Uani 1 1 d . . . . .
C62 C 1.1115(5) 0.3573(4) 0.5976(4) 0.0380(17) Uani 1 1 d . . . . .
H62 H 1.1693 0.3977 0.6122 0.046 Uiso 1 1 calc R U . . .
C63 C 1.1008(6) 0.3116(5) 0.5465(4) 0.0448(19) Uani 1 1 d . . . . .
C64 C 1.0196(6) 0.2519(4) 0.5249(4) 0.0424(19) Uani 1 1 d . . . . .
H64 H 1.0124 0.2208 0.4902 0.051 Uiso 1 1 calc R U . . .
C65 C 0.9488(5) 0.2380(3) 0.5547(3) 0.0342(16) Uani 1 1 d . . . . .
C66 C 0.9576(5) 0.2835(3) 0.6051(3) 0.0304(15) Uani 1 1 d . . . . .
H66 H 0.9071 0.2725 0.6244 0.037 Uiso 1 1 calc R U . . .
C67 C 1.1786(8) 0.3324(6) 0.5148(5) 0.072(2) Uani 1 1 d D U . . .
F19 F 1.232(2) 0.2672(16) 0.5379(12) 0.085(6) Uani 0.24 1 d . U P C 2
F20 F 1.2625(17) 0.3765(17) 0.5388(14) 0.076(7) Uani 0.24 1 d D U P C 2
F21 F 1.126(3) 0.286(3) 0.461(2) 0.081(11) Uani 0.24 1 d . U P C 2
F19B F 1.1962(7) 0.3966(4) 0.4997(4) 0.087(2) Uani 0.76 1 d D U P C 1
F20B F 1.2690(6) 0.3302(8) 0.5516(4) 0.097(3) Uani 0.76 1 d . U P C 1
F21B F 1.1577(7) 0.2923(7) 0.4612(6) 0.050(2) Uani 0.76 1 d . U P C 1
C68 C 0.8602(6) 0.1734(4) 0.5320(4) 0.0482(18) Uani 1 1 d . U . . .
F22 F 0.886(2) 0.1196(12) 0.5069(10) 0.052(4) Uani 0.55 1 d . U P D 1
F23 F 0.7871(16) 0.1810(12) 0.4901(8) 0.078(5) Uani 0.55 1 d . U P D 1
F24 F 0.8310(9) 0.1461(7) 0.5780(6) 0.065(3) Uani 0.55 1 d . U P D 1
F22B F 0.880(3) 0.1163(15) 0.5253(12) 0.061(5) Uani 0.45 1 d . U P D 2
F23B F 0.7988(17) 0.1773(13) 0.4689(8) 0.054(4) Uani 0.45 1 d . U P D 2
F24B F 0.7905(11) 0.1657(8) 0.5596(7) 0.068(4) Uani 0.45 1 d . U P D 2
B2 B 0.4537(5) 0.1268(4) 0.8328(4) 0.0258(16) Uani 1 1 d . . . . .
C69 C 0.4276(5) 0.1554(3) 0.8922(3) 0.0259(14) Uani 1 1 d . . . . .
C70 C 0.4766(5) 0.2248(3) 0.9226(3) 0.0332(16) Uani 1 1 d . . . . .
H70 H 0.5282 0.2545 0.9097 0.040 Uiso 1 1 calc R U . . .
C71 C 0.4518(5) 0.2507(4) 0.9706(4) 0.0358(17) Uani 1 1 d . . . . .
C72 C 0.3767(6) 0.2091(4) 0.9906(4) 0.0403(18) Uani 1 1 d . . . . .
H72 H 0.3595 0.2268 1.0235 0.048 Uiso 1 1 calc R U . . .
C73 C 0.3272(5) 0.1406(4) 0.9611(3) 0.0314(15) Uani 1 1 d . . . . .
C74 C 0.3527(5) 0.1153(3) 0.9129(3) 0.0295(15) Uani 1 1 d . . . . .
H74 H 0.3171 0.0685 0.8934 0.035 Uiso 1 1 calc R U . . .
C75 C 0.5033(7) 0.3238(4) 1.0025(4) 0.0528(19) Uani 1 1 d . U . . .
F25 F 0.5215(16) 0.3291(15) 1.0650(9) 0.065(4) Uani 0.5 1 d . U P E 1
F26 F 0.4347(19) 0.3623(15) 0.9830(10) 0.049(4) Uani 0.5 1 d . U P E 1
F27 F 0.5858(16) 0.3580(14) 0.9947(8) 0.062(5) Uani 0.5 1 d . U P E 1
F25B F 0.5560(16) 0.3253(15) 1.0623(9) 0.078(5) Uani 0.5 1 d . U P E 2
F26B F 0.447(2) 0.3627(18) 1.0027(11) 0.069(6) Uani 0.5 1 d . U P E 2
F27B F 0.5704(15) 0.3591(12) 0.9730(8) 0.052(4) Uani 0.5 1 d . U P E 2
C76 C 0.2482(6) 0.0946(4) 0.9834(4) 0.0431(17) Uani 1 1 d . U . . .
F28 F 0.2413(8) 0.1180(5) 1.0361(4) 0.061(3) Uani 0.65 1 d . U P F 1
F29 F 0.2483(9) 0.0292(4) 0.9856(6) 0.070(3) Uani 0.65 1 d . U P F 1
F30 F 0.1509(6) 0.0832(6) 0.9416(5) 0.076(3) Uani 0.65 1 d . U P F 1
F28B F 0.208(2) 0.1285(13) 1.0086(11) 0.081(6) Uani 0.35 1 d . U P F 2
F29B F 0.2970(13) 0.0579(10) 1.0277(10) 0.071(4) Uani 0.35 1 d . U P F 2
F30B F 0.1828(13) 0.0478(10) 0.9439(9) 0.065(4) Uani 0.35 1 d . U P F 2
C77 C 0.5747(5) 0.1510(3) 0.8426(4) 0.0328(16) Uani 1 1 d . . . . .
C78 C 0.6062(5) 0.1464(3) 0.7901(4) 0.0362(17) Uani 1 1 d . . . . .
H78 H 0.5569 0.1318 0.7497 0.043 Uiso 1 1 calc R U . . .
C79 C 0.7085(6) 0.1630(4) 0.7964(5) 0.048(2) Uani 1 1 d . . . . .
C80 C 0.7817(6) 0.1834(4) 0.8538(5) 0.053(2) Uani 1 1 d . . . . .
H80 H 0.8510 0.1945 0.8578 0.064 Uiso 1 1 calc R U . . .
C81 C 0.7531(5) 0.1875(4) 0.9054(5) 0.051(2) Uani 1 1 d . . . . .
C82 C 0.6512(5) 0.1709(3) 0.9004(4) 0.0387(18) Uani 1 1 d . . . . .
H82 H 0.6338 0.1732 0.9372 0.046 Uiso 1 1 calc R U . . .
C84 C 0.8308(6) 0.2115(5) 0.9684(5) 0.062(2) Uani 1 1 d . U . . .
F31 F 0.8224(14) 0.1637(11) 1.0043(11) 0.089(5) Uani 0.62 1 d . U P G 1
F32 F 0.8292(10) 0.2695(6) 0.9927(6) 0.085(4) Uani 0.62 1 d . U P G 1
F33 F 0.9264(10) 0.2238(8) 0.9638(9) 0.093(4) Uani 0.62 1 d . U P G 1
F31B F 0.850(2) 0.1568(14) 1.0005(15) 0.063(5) Uani 0.38 1 d . U P G 2
F32B F 0.8012(13) 0.2410(10) 1.0163(10) 0.074(5) Uani 0.38 1 d . U P G 2
F33B F 0.9186(17) 0.2529(11) 0.9728(14) 0.083(6) Uani 0.38 1 d . U P G 2
C83 C 0.7383(8) 0.1559(5) 0.7395(6) 0.067(2) Uani 1 1 d D U . . .
F34 F 0.7637(10) 0.0982(5) 0.7346(7) 0.084(3) Uani 0.63 1 d D U P H 1
F35 F 0.8135(7) 0.2056(5) 0.7339(5) 0.064(3) Uani 0.63 1 d D U P H 1
F36 F 0.6635(8) 0.1500(8) 0.6831(5) 0.094(3) Uani 0.63 1 d D U P H 1
F34B F 0.7032(16) 0.0917(8) 0.7100(11) 0.086(6) Uani 0.37 1 d D U P H 2
F35B F 0.8389(11) 0.1836(14) 0.7589(14) 0.118(8) Uani 0.37 1 d D U P H 2
F36B F 0.6994(15) 0.1972(9) 0.6995(9) 0.086(5) Uani 0.37 1 d D U P H 2
C85 C 0.3921(5) 0.1604(3) 0.7742(3) 0.0270(14) Uani 1 1 d . . . . .
C86 C 0.4370(5) 0.2242(4) 0.7561(4) 0.0354(16) Uani 1 1 d . . . . .
H86 H 0.5074 0.2468 0.7753 0.042 Uiso 1 1 calc R U . . .
C87 C 0.3815(6) 0.2554(4) 0.7110(4) 0.0424(19) Uani 1 1 d . . . . .
C88 C 0.2802(6) 0.2243(4) 0.6808(4) 0.046(2) Uani 1 1 d . . . . .
H88 H 0.2429 0.2458 0.6497 0.055 Uiso 1 1 calc R U . . .
C89 C 0.2338(5) 0.1602(3) 0.6973(3) 0.0337(16) Uani 1 1 d . . . . .
C90 C 0.2886(5) 0.1294(3) 0.7428(3) 0.0278(14) Uani 1 1 d . . . . .
H90 H 0.2548 0.0858 0.7532 0.033 Uiso 1 1 calc R U . . .
C91 C 0.4358(7) 0.3231(5) 0.6910(5) 0.063(3) Uani 1 1 d . . . . .
F37 F 0.3757(4) 0.3651(3) 0.6787(3) 0.092(2) Uani 1 1 d . . . . .
F38 F 0.4563(5) 0.3104(4) 0.6399(3) 0.099(2) Uani 1 1 d . . . . .
F39 F 0.5218(4) 0.3587(2) 0.7332(3) 0.0756(18) Uani 1 1 d . . . . .
C92 C 0.1230(5) 0.1246(4) 0.6638(4) 0.0437(16) Uani 1 1 d . U . . .
F40 F 0.084(3) 0.0693(14) 0.6874(16) 0.045(5) Uani 0.35 1 d . U P I 2
F41 F 0.0680(18) 0.1665(12) 0.6571(10) 0.052(4) Uani 0.35 1 d . U P I 2
F42 F 0.1083(17) 0.0993(11) 0.6051(9) 0.058(4) Uani 0.35 1 d . U P I 2
F40B F 0.0923(17) 0.0578(8) 0.6711(9) 0.066(4) Uani 0.65 1 d . U P I 1
F41B F 0.0654(10) 0.1559(7) 0.6838(6) 0.064(3) Uani 0.65 1 d . U P I 1
F42B F 0.0979(11) 0.1279(6) 0.6022(5) 0.062(3) Uani 0.65 1 d . U P I 1
C93 C 0.4179(4) 0.0409(3) 0.8209(3) 0.0258(14) Uani 1 1 d . . . . .
C94 C 0.3759(5) 0.0007(3) 0.7624(4) 0.0318(15) Uani 1 1 d . . . . .
H94 H 0.3640 0.0241 0.7264 0.038 Uiso 1 1 calc R U . . .
C95 C 0.3505(5) -0.0724(4) 0.7543(3) 0.0324(16) Uani 1 1 d . . . . .
C96 C 0.3659(5) -0.1086(3) 0.8050(4) 0.0354(17) Uani 1 1 d . . . . .
H96 H 0.3481 -0.1583 0.7995 0.042 Uiso 1 1 calc R U . . .
C97 C 0.4076(5) -0.0714(3) 0.8640(3) 0.0318(16) Uani 1 1 d . . . . .
C98 C 0.4342(5) 0.0019(3) 0.8712(3) 0.0297(15) Uani 1 1 d . . . . .
H98 H 0.4647 0.0265 0.9123 0.036 Uiso 1 1 calc R U . . .
C99 C 0.3026(6) -0.1109(4) 0.6891(4) 0.048(2) Uani 1 1 d . . . . .
F43 F 0.2641(4) -0.1797(2) 0.6877(3) 0.0657(15) Uani 1 1 d . . . . .
F44 F 0.3695(4) -0.1024(3) 0.6590(2) 0.0649(15) Uani 1 1 d . . . . .
F45 F 0.2288(5) -0.0893(3) 0.6552(3) 0.086(2) Uani 1 1 d . . . . .
C100 C 0.4204(7) -0.1081(4) 0.9200(4) 0.0459(17) Uani 1 1 d . U . . .
F46 F 0.3931(15) -0.1746(12) 0.9052(15) 0.059(5) Uani 0.47 1 d . U P J 2
F47 F 0.3857(13) -0.0884(7) 0.9594(7) 0.067(4) Uani 0.47 1 d . U P J 2
F48 F 0.5263(10) -0.0860(8) 0.9517(7) 0.070(4) Uani 0.47 1 d . U P J 2
F46B F 0.4280(13) -0.1719(10) 0.9147(12) 0.054(4) Uani 0.53 1 d . U P J 1
F47B F 0.3333(9) -0.1201(8) 0.9382(7) 0.071(4) Uani 0.53 1 d . U P J 1
F48B F 0.4903(11) -0.0750(6) 0.9719(5) 0.064(3) Uani 0.53 1 d . U P J 1
C101 C 0.8199(8) 0.5636(5) 0.0849(4) 0.061(3) Uani 1 1 d . . . K 1
H101 H 0.7977 0.5846 0.1136 0.073 Uiso 1 1 calc R U . K 1
C102 C 0.7704(7) 0.4944(5) 0.0609(5) 0.064(3) Uani 1 1 d . . . K 1
H102 H 0.7136 0.4689 0.0716 0.076 Uiso 1 1 calc R U . K 1
C103 C 0.8050(7) 0.4613(5) 0.0200(5) 0.074(3) Uani 1 1 d . . . K 1
H103 H 0.7729 0.4135 0.0026 0.089 Uiso 1 1 calc R U . K 1
C104 C 0.8850(7) 0.5010(5) 0.0072(5) 0.064(3) Uani 1 1 d . . . K 1
H104 H 0.9109 0.4803 -0.0194 0.077 Uiso 1 1 calc R U . K 1
C105 C 0.9319(7) 0.5713(5) 0.0314(4) 0.059(2) Uani 1 1 d . . . K 1
H105 H 0.9886 0.5980 0.0212 0.071 Uiso 1 1 calc R U . K 1
C106 C 0.8955(7) 0.6016(6) 0.0702(4) 0.059(2) Uani 1 1 d . . . K 1
H106 H 0.9254 0.6499 0.0860 0.070 Uiso 1 1 calc R U . K 1
C107 C 0.5737(9) 1.0585(6) 0.5378(7) 0.088(4) Uani 1 1 d . . . L 1
H107 H 0.6257 1.0983 0.5632 0.105 Uiso 1 1 calc R U . L 1
C108 C 0.4973(8) 1.0229(5) 0.5601(6) 0.080(3) Uani 1 1 d . . . L 1
H108 H 0.4961 1.0390 0.5995 0.096 Uiso 1 1 calc R U . L 1
C109 C 0.4231(9) 0.9636(7) 0.5241(7) 0.092(4) Uani 1 1 d . . . L 1
H109 H 0.3712 0.9376 0.5389 0.110 Uiso 1 1 calc R U . L 1
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'
F F 0.0171 0.0103 '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'
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'
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
C1 Ir1 C2 90.8(3) . .
C1 Ir1 Ir4 166.0(2) . .
C2 Ir1 Ir4 100.07(19) . .
C1 Ir1 Ir3 108.5(2) . .
C2 Ir1 Ir3 112.61(18) . .
Ir4 Ir1 Ir3 59.117(9) . .
C1 Ir1 Ir2 110.3(2) . .
C2 Ir1 Ir2 158.69(19) . .
Ir4 Ir1 Ir2 58.624(10) . .
Ir3 Ir1 Ir2 58.853(10) . .
C12 Ir2 C7 88.7(3) . .
C12 Ir2 Ir4 167.7(2) . .
C7 Ir2 Ir4 102.96(19) . .
C12 Ir2 Ir3 107.8(2) . .
C7 Ir2 Ir3 159.71(19) . .
Ir4 Ir2 Ir3 60.019(11) . .
C12 Ir2 Ir1 114.3(2) . .
C7 Ir2 Ir1 102.6(2) . .
Ir4 Ir2 Ir1 59.868(11) . .
Ir3 Ir2 Ir1 60.272(10) . .
C17 Ir3 C22 87.9(3) . .
C17 Ir3 Ir4 161.44(17) . .
C22 Ir3 Ir4 107.53(19) . .
C17 Ir3 Ir2 105.90(18) . .
C22 Ir3 Ir2 110.63(18) . .
Ir4 Ir3 Ir2 59.569(11) . .
C17 Ir3 Ir1 103.76(17) . .
C22 Ir3 Ir1 166.91(19) . .
Ir4 Ir3 Ir1 59.930(9) . .
Ir2 Ir3 Ir1 60.876(10) . .
C27 Ir4 C32 88.6(3) . .
C27 Ir4 Ir2 161.3(2) . .
C32 Ir4 Ir2 107.61(19) . .
C27 Ir4 Ir3 102.87(19) . .
C32 Ir4 Ir3 167.88(19) . .
Ir2 Ir4 Ir3 60.412(11) . .
C27 Ir4 Ir1 104.0(2) . .
C32 Ir4 Ir1 112.9(2) . .
Ir2 Ir4 Ir1 61.508(10) . .
Ir3 Ir4 Ir1 60.953(10) . .
O1 C1 Ir1 175.4(7) . .
C2 N1 C4 111.0(6) . .
C2 N1 C3 127.9(5) . .
C4 N1 C3 120.6(6) . .
C2 N2 C5 111.1(6) . .
C2 N2 C6 126.9(6) . .
C5 N2 C6 121.8(6) . .
C7 N3 C9 110.7(8) . .
C7 N3 C8 126.2(6) . .
C9 N3 C8 123.0(8) . .
C7 N4 C10 110.3(8) . .
C7 N4 C11 127.1(7) . .
C10 N4 C11 122.6(7) . .
C12 N5 C14 111.0(7) . .
C12 N5 C13 126.4(6) . .
C14 N5 C13 122.4(7) . .
C12 N6 C15 110.8(7) . .
C12 N6 C16 126.5(6) . .
C15 N6 C16 122.6(7) . .
C17 N7 C19 111.2(6) . .
C17 N7 C18 127.4(6) . .
C19 N7 C18 121.4(6) . .
C17 N8 C20 110.9(6) . .
C17 N8 C21 125.0(6) . .
C20 N8 C21 123.8(7) . .
C22 N9 C24 111.4(6) . .
C22 N9 C23 127.6(5) . .
C24 N9 C23 121.0(6) . .
C22 N10 C25 111.3(6) . .
C22 N10 C26 127.7(5) . .
C25 N10 C26 121.0(6) . .
C27 N11 C29 111.4(5) . .
C27 N11 C28 126.4(5) . .
C29 N11 C28 122.2(5) . .
C27 N12 C30 112.1(5) . .
C27 N12 C31 125.7(6) . .
C30 N12 C31 122.2(6) . .
C34 N13 C32 111.4(7) . .
C34 N13 C33 122.9(7) . .
C32 N13 C33 125.7(6) . .
C35 N14 C32 111.1(7) . .
C35 N14 C36 121.7(6) . .
C32 N14 C36 126.8(6) . .
N1 C2 N2 104.1(6) . .
N1 C2 Ir1 131.1(5) . .
N2 C2 Ir1 124.5(5) . .
N1 C3 H3A 109.5 . .
N1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
N1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C5 C4 N1 106.7(7) . .
C5 C4 H4 126.7 . .
N1 C4 H4 126.7 . .
C4 C5 N2 107.0(6) . .
C4 C5 H5 126.5 . .
N2 C5 H5 126.5 . .
N2 C6 H6A 109.5 . .
N2 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
N2 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N3 C7 N4 104.6(6) . .
N3 C7 Ir2 128.4(5) . .
N4 C7 Ir2 127.0(6) . .
N3 C8 H8A 109.5 . .
N3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
N3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C10 C9 N3 107.9(9) . .
C10 C9 H9 126.0 . .
N3 C9 H9 126.0 . .
C9 C10 N4 106.4(8) . .
C9 C10 H10 126.8 . .
N4 C10 H10 126.8 . .
N4 C11 H11A 109.5 . .
N4 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
N4 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N6 C12 N5 103.1(6) . .
N6 C12 Ir2 131.0(5) . .
N5 C12 Ir2 125.9(6) . .
N5 C13 H13A 109.5 . .
N5 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
N5 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C15 C14 N5 107.5(7) . .
C15 C14 H14 126.2 . .
N5 C14 H14 126.2 . .
C14 C15 N6 107.5(8) . .
C14 C15 H15 126.2 . .
N6 C15 H15 126.2 . .
N6 C16 H16A 109.5 . .
N6 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
N6 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N8 C17 N7 103.8(6) . .
N8 C17 Ir3 128.8(5) . .
N7 C17 Ir3 127.4(5) . .
N7 C18 H18A 109.5 . .
N7 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N7 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 N7 106.9(7) . .
C20 C19 H19 126.6 . .
N7 C19 H19 126.6 . .
C19 C20 N8 107.2(7) . .
C19 C20 H20 126.4 . .
N8 C20 H20 126.4 . .
N8 C21 H21A 109.5 . .
N8 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
N8 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N10 C22 N9 103.6(5) . .
N10 C22 Ir3 126.3(5) . .
N9 C22 Ir3 130.0(5) . .
N9 C23 H23A 109.5 . .
N9 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
N9 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C25 C24 N9 106.6(6) . .
C25 C24 H24 126.7 . .
N9 C24 H24 126.7 . .
C24 C25 N10 107.1(6) . .
C24 C25 H25 126.5 . .
N10 C25 H25 126.5 . .
N10 C26 H26A 109.5 . .
N10 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
N10 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N12 C27 N11 102.7(5) . .
N12 C27 Ir4 129.3(5) . .
N11 C27 Ir4 127.8(4) . .
N11 C28 H28A 109.5 . .
N11 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
N11 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C30 C29 N11 106.8(6) . .
C30 C29 H29 126.6 . .
N11 C29 H29 126.6 . .
C29 C30 N12 106.9(6) . .
C29 C30 H30 126.5 . .
N12 C30 H30 126.5 . .
N12 C31 H31A 109.5 . .
N12 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
N12 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N14 C32 N13 102.5(6) . .
N14 C32 Ir4 131.4(5) . .
N13 C32 Ir4 126.1(5) . .
N13 C33 H33A 109.5 . .
N13 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
N13 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C35 C34 N13 107.7(8) . .
C35 C34 H34 126.2 . .
N13 C34 H34 126.2 . .
C34 C35 N14 107.3(7) . .
C34 C35 H35 126.3 . .
N14 C35 H35 126.3 . .
N14 C36 H36A 109.5 . .
N14 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
N14 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C61 B1 C53 111.0(5) . .
C61 B1 C45 103.2(5) . .
C53 B1 C45 113.7(6) . .
C61 B1 C37 112.5(6) . .
C53 B1 C37 104.7(5) . .
C45 B1 C37 112.1(5) . .
C38 C37 C42 115.5(6) . .
C38 C37 B1 123.2(6) . .
C42 C37 B1 120.9(6) . .
C39 C38 C37 122.6(7) . .
C39 C38 H38 118.7 . .
C37 C38 H38 118.7 . .
C40 C39 C38 121.3(7) . .
C40 C39 C43 119.8(7) . .
C38 C39 C43 118.9(8) . .
C39 C40 C41 118.1(6) . .
C39 C40 H40 121.0 . .
C41 C40 H40 121.0 . .
C40 C41 C42 120.5(7) . .
C40 C41 C44 118.1(6) . .
C42 C41 C44 121.4(7) . .
C41 C42 C37 122.0(7) . .
C41 C42 H42 119.0 . .
C37 C42 H42 119.0 . .
F1 C43 F3 105.3(11) . .
F2B C43 F1B 108(3) . .
F1 C43 F2 107.5(14) . .
F3 C43 F2 103.4(11) . .
F2B C43 F3B 110.4(19) . .
F1B C43 F3B 103.2(18) . .
F2B C43 C39 121.3(18) . .
F1 C43 C39 117.4(12) . .
F3 C43 C39 114.4(9) . .
F1B C43 C39 105.5(16) . .
F2 C43 C39 107.7(11) . .
F3B C43 C39 107.3(12) . .
F6 C44 F4 110.5(7) . .
F6 C44 F5 105.5(7) . .
F4 C44 F5 102.5(6) . .
F6 C44 C41 114.0(6) . .
F4 C44 C41 112.4(7) . .
F5 C44 C41 111.1(6) . .
C46 C45 C50 115.5(6) . .
C46 C45 B1 122.3(6) . .
C50 C45 B1 121.9(6) . .
C45 C46 C47 122.4(7) . .
C45 C46 H46 118.8 . .
C47 C46 H46 118.8 . .
C48 C47 C46 120.9(7) . .
C48 C47 C51 120.3(7) . .
C46 C47 C51 118.7(7) . .
C47 C48 C49 117.7(6) . .
C47 C48 H48 121.1 . .
C49 C48 H48 121.1 . .
C50 C49 C48 120.8(6) . .
C50 C49 C52 121.0(6) . .
C48 C49 C52 118.2(6) . .
C49 C50 C45 122.6(6) . .
C49 C50 H50 118.7 . .
C45 C50 H50 118.7 . .
F7 C51 F9 105.4(8) . .
F7 C51 F8 105.8(8) . .
F9 C51 F8 107.3(8) . .
F7 C51 C47 110.9(8) . .
F9 C51 C47 113.5(7) . .
F8 C51 C47 113.4(7) . .
F12 C52 F10 105.7(8) . .
F12 C52 F11 107.0(6) . .
F10 C52 F11 104.1(6) . .
F12 C52 C49 114.4(6) . .
F10 C52 C49 113.1(6) . .
F11 C52 C49 111.7(6) . .
C54 C53 C58 115.4(6) . .
C54 C53 B1 125.8(6) . .
C58 C53 B1 118.7(6) . .
C53 C54 C55 122.6(6) . .
C53 C54 H54 118.7 . .
C55 C54 H54 118.7 . .
C56 C55 C54 121.0(7) . .
C56 C55 C59 118.2(6) . .
C54 C55 C59 120.8(6) . .
C55 C56 C57 117.7(6) . .
C55 C56 H56 121.1 . .
C57 C56 H56 121.1 . .
C58 C57 C56 120.5(6) . .
C58 C57 C60 120.7(7) . .
C56 C57 C60 118.8(6) . .
C57 C58 C53 122.8(7) . .
C57 C58 H58 118.6 . .
C53 C58 H58 118.6 . .
F14 C59 F15 106.6(6) . .
F14 C59 F13 105.8(6) . .
F15 C59 F13 105.8(6) . .
F14 C59 C55 112.7(6) . .
F15 C59 C55 112.6(6) . .
F13 C59 C55 112.7(6) . .
F16 C60 F18 108.2(10) . .
F18B C60 F16B 112.4(15) . .
F18B C60 F17B 111.6(15) . .
F16B C60 F17B 99.1(11) . .
F16 C60 F17 107.2(10) . .
F18 C60 F17 99.4(8) . .
F18B C60 C57 112.4(11) . .
F16 C60 C57 114.6(8) . .
F18 C60 C57 113.8(7) . .
F16B C60 C57 109.9(8) . .
F17B C60 C57 110.7(9) . .
F17 C60 C57 112.5(7) . .
C62 C61 C66 116.0(6) . .
C62 C61 B1 121.7(6) . .
C66 C61 B1 122.1(6) . .
C61 C62 C63 122.0(7) . .
C61 C62 H62 119.0 . .
C63 C62 H62 119.0 . .
C64 C63 C62 120.8(7) . .
C64 C63 C67 121.7(7) . .
C62 C63 C67 117.4(8) . .
C63 C64 C65 118.3(7) . .
C63 C64 H64 120.8 . .
C65 C64 H64 120.8 . .
C64 C65 C66 121.5(7) . .
C64 C65 C68 119.2(7) . .
C66 C65 C68 119.3(7) . .
C65 C66 C61 121.2(7) . .
C65 C66 H66 119.4 . .
C61 C66 H66 119.4 . .
F19B C67 F21B 103.9(11) . .
F19B C67 F20B 104.7(10) . .
F21B C67 F20B 105.9(10) . .
F20 C67 F21 139(2) . .
F20 C67 C63 124.0(15) . .
F19B C67 C63 114.9(9) . .
F21B C67 C63 115.1(9) . .
F20B C67 C63 111.4(9) . .
F21 C67 C63 97(2) . .
F20 C67 F19 89(2) . .
F21 C67 F19 83(3) . .
C63 C67 F19 95.9(11) . .
F23 C68 F24 110.3(12) . .
F22B C68 F24B 111.3(16) . .
F23 C68 F22 106.1(16) . .
F24 C68 F22 102.9(12) . .
F22B C68 F23B 102.4(18) . .
F24B C68 F23B 98.7(12) . .
F23 C68 C65 114.0(13) . .
F22B C68 C65 116.1(17) . .
F24 C68 C65 112.2(9) . .
F24B C68 C65 116.3(9) . .
F22 C68 C65 110.6(13) . .
F23B C68 C65 109.6(12) . .
C93 B2 C77 104.5(5) . .
C93 B2 C69 111.9(5) . .
C77 B2 C69 113.6(6) . .
C93 B2 C85 112.4(5) . .
C77 B2 C85 111.4(6) . .
C69 B2 C85 103.4(5) . .
C74 C69 C70 115.8(6) . .
C74 C69 B2 122.6(6) . .
C70 C69 B2 121.5(6) . .
C71 C70 C69 122.1(7) . .
C71 C70 H70 119.0 . .
C69 C70 H70 119.0 . .
C72 C71 C70 120.8(7) . .
C72 C71 C75 117.2(7) . .
C70 C71 C75 122.0(7) . .
C71 C72 C73 118.1(7) . .
C71 C72 H72 120.9 . .
C73 C72 H72 120.9 . .
C74 C73 C72 120.5(7) . .
C74 C73 C76 120.8(6) . .
C72 C73 C76 118.7(7) . .
C69 C74 C73 122.7(6) . .
C69 C74 H74 118.6 . .
C73 C74 H74 118.6 . .
F26B C75 F25B 105.6(16) . .
F27 C75 F25 106.5(15) . .
F26B C75 F27B 105(2) . .
F25B C75 F27B 108.0(15) . .
F27 C75 F26 107.9(19) . .
F25 C75 F26 102.0(14) . .
F27 C75 C71 118.1(13) . .
F26B C75 C71 117.0(16) . .
F25B C75 C71 111.6(14) . .
F25 C75 C71 113.3(14) . .
F27B C75 C71 109.0(11) . .
F26 C75 C71 107.7(13) . .
F30B C76 F28B 109.7(16) . .
F29 C76 F28 108.6(9) . .
F29 C76 F30 99.5(9) . .
F28 C76 F30 102.4(9) . .
F30B C76 F29B 103.5(15) . .
F28B C76 F29B 108.9(15) . .
F30B C76 C73 115.0(10) . .
F28B C76 C73 112.8(14) . .
F29 C76 C73 115.2(7) . .
F28 C76 C73 116.9(8) . .
F30 C76 C73 112.2(7) . .
F29B C76 C73 106.4(9) . .
C82 C77 C78 116.0(6) . .
C82 C77 B2 124.6(7) . .
C78 C77 B2 119.2(6) . .
C79 C78 C77 121.3(7) . .
C79 C78 H78 119.3 . .
C77 C78 H78 119.3 . .
C80 C79 C78 121.1(8) . .
C80 C79 C83 119.4(8) . .
C78 C79 C83 119.5(8) . .
C79 C80 C81 118.7(7) . .
C79 C80 H80 120.7 . .
C81 C80 H80 120.7 . .
C80 C81 C82 121.4(8) . .
C80 C81 C84 120.1(8) . .
C82 C81 C84 118.5(9) . .
C77 C82 C81 121.5(8) . .
C77 C82 H82 119.2 . .
C81 C82 H82 119.2 . .
F32 C84 F31 111.9(15) . .
F33B C84 F31B 104.6(19) . .
F32 C84 F33 106.7(11) . .
F31 C84 F33 105.0(13) . .
F33B C84 F32B 106.1(15) . .
F31B C84 F32B 93.9(17) . .
F32 C84 C81 111.7(9) . .
F31 C84 C81 111.3(13) . .
F33B C84 C81 118.8(17) . .
F31B C84 C81 113.1(15) . .
F33 C84 C81 109.9(11) . .
F32B C84 C81 116.9(10) . .
F35 C83 F34 103.9(10) . .
F34B C83 F35B 114.7(17) . .
F34B C83 F36B 107.4(17) . .
F35B C83 F36B 107.6(17) . .
F35 C83 F36 102.2(11) . .
F34 C83 F36 103.1(11) . .
F35 C83 C79 118.2(10) . .
F34B C83 C79 113.9(13) . .
F34 C83 C79 112.2(10) . .
F35B C83 C79 105.6(16) . .
F36B C83 C79 107.3(11) . .
F36 C83 C79 115.4(8) . .
C86 C85 C90 115.8(6) . .
C86 C85 B2 122.5(6) . .
C90 C85 B2 121.5(6) . .
C87 C86 C85 121.8(7) . .
C87 C86 H86 119.1 . .
C85 C86 H86 119.1 . .
C88 C87 C86 121.5(7) . .
C88 C87 C91 119.1(7) . .
C86 C87 C91 119.2(7) . .
C87 C88 C89 117.9(7) . .
C87 C88 H88 121.0 . .
C89 C88 H88 121.0 . .
C90 C89 C88 120.7(6) . .
C90 C89 C92 120.6(6) . .
C88 C89 C92 118.7(6) . .
C89 C90 C85 122.3(6) . .
C89 C90 H90 118.9 . .
C85 C90 H90 118.9 . .
F39 C91 F38 106.5(9) . .
F39 C91 F37 108.0(8) . .
F38 C91 F37 108.0(8) . .
F39 C91 C87 113.4(8) . .
F38 C91 C87 111.3(8) . .
F37 C91 C87 109.4(8) . .
F40 C92 F41 110.2(19) . .
F40 C92 F42 103.7(17) . .
F41 C92 F42 104.1(14) . .
F40B C92 F42B 107.1(12) . .
F40B C92 F41B 106.6(12) . .
F42B C92 F41B 105.5(9) . .
F40 C92 C89 114(2) . .
F41 C92 C89 114.1(13) . .
F40B C92 C89 113.6(12) . .
F42 C92 C89 109.9(12) . .
F42B C92 C89 111.9(9) . .
F41B C92 C89 111.6(9) . .
C94 C93 C98 114.4(6) . .
C94 C93 B2 124.9(6) . .
C98 C93 B2 120.6(6) . .
C93 C94 C95 123.0(7) . .
C93 C94 H94 118.5 . .
C95 C94 H94 118.5 . .
C96 C95 C94 120.7(7) . .
C96 C95 C99 120.6(7) . .
C94 C95 C99 118.7(7) . .
C95 C96 C97 118.7(6) . .
C95 C96 H96 120.6 . .
C97 C96 H96 120.6 . .
C96 C97 C98 119.9(6) . .
C96 C97 C100 120.8(6) . .
C98 C97 C100 119.3(7) . .
C97 C98 C93 123.3(7) . .
C97 C98 H98 118.4 . .
C93 C98 H98 118.4 . .
F45 C99 F43 106.7(7) . .
F45 C99 F44 107.1(8) . .
F43 C99 F44 105.9(6) . .
F45 C99 C95 112.3(6) . .
F43 C99 C95 112.9(7) . .
F44 C99 C95 111.5(7) . .
F47 C100 F46 114.9(18) . .
F48B C100 F46B 106.1(11) . .
F48B C100 F47B 100.3(10) . .
F46B C100 F47B 102.2(14) . .
F47 C100 F48 103.5(12) . .
F46 C100 F48 106.7(11) . .
F47 C100 C97 114.6(9) . .
F46 C100 C97 111.3(16) . .
F48B C100 C97 118.4(8) . .
F46B C100 C97 117.8(14) . .
F47B C100 C97 109.5(8) . .
F48 C100 C97 104.7(8) . .
C106 C101 C102 122.9(10) . .
C106 C101 H101 118.6 . .
C102 C101 H101 118.6 . .
C101 C102 C103 119.4(9) . .
C101 C102 H102 120.3 . .
C103 C102 H102 120.3 . .
C104 C103 C102 116.4(10) . .
C104 C103 H103 121.8 . .
C102 C103 H103 121.8 . .
C103 C104 C105 122.6(10) . .
C103 C104 H104 118.7 . .
C105 C104 H104 118.7 . .
C106 C105 C104 119.2(9) . .
C106 C105 H105 120.4 . .
C104 C105 H105 120.4 . .
C101 C106 C105 119.4(10) . .
C101 C106 H106 120.3 . .
C105 C106 H106 120.3 . .
C108 C107 C109 122.3(12) . 2_676
C108 C107 H107 118.9 . .
C109 C107 H107 118.9 2_676 .
C109 C108 C107 119.1(13) . .
C109 C108 H108 120.4 . .
C107 C108 H108 120.4 . .
C108 C109 C107 118.6(12) . 2_676
C108 C109 H109 120.7 . .
C107 C109 H109 120.7 2_676 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C1 1.845(8) .
Ir1 C2 2.077(7) .
Ir1 Ir4 3.0398(4) .
Ir1 Ir3 3.0707(4) .
Ir1 Ir2 3.0890(5) .
Ir2 C12 2.021(7) .
Ir2 C7 2.047(7) .
Ir2 Ir4 3.0008(4) .
Ir2 Ir3 3.0263(5) .
Ir3 C17 2.026(7) .
Ir3 C22 2.034(6) .
Ir3 Ir4 3.0145(4) .
Ir4 C27 2.009(6) .
Ir4 C32 2.016(7) .
C1 O1 1.151(9) .
N1 C2 1.351(8) .
N1 C4 1.391(9) .
N1 C3 1.467(8) .
N2 C2 1.365(8) .
N2 C5 1.376(9) .
N2 C6 1.472(9) .
N3 C7 1.346(10) .
N3 C9 1.378(10) .
N3 C8 1.450(11) .
N4 C7 1.357(9) .
N4 C10 1.397(12) .
N4 C11 1.436(11) .
N5 C12 1.368(9) .
N5 C14 1.375(10) .
N5 C13 1.456(10) .
N6 C12 1.360(10) .
N6 C15 1.386(9) .
N6 C16 1.442(10) .
N7 C17 1.365(8) .
N7 C19 1.379(9) .
N7 C18 1.458(9) .
N8 C17 1.361(9) .
N8 C20 1.385(9) .
N8 C21 1.452(9) .
N9 C22 1.361(8) .
N9 C24 1.388(8) .
N9 C23 1.458(9) .
N10 C22 1.359(8) .
N10 C25 1.384(8) .
N10 C26 1.451(9) .
N11 C27 1.371(8) .
N11 C29 1.389(8) .
N11 C28 1.465(8) .
N12 C27 1.365(8) .
N12 C30 1.380(8) .
N12 C31 1.462(8) .
N13 C34 1.370(10) .
N13 C32 1.390(9) .
N13 C33 1.451(9) .
N14 C35 1.384(10) .
N14 C32 1.387(9) .
N14 C36 1.457(10) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 C5 1.340(11) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.320(15) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.305(13) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.335(11) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C25 1.335(10) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.334(9) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C35 1.337(13) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
B1 C61 1.635(10) .
B1 C53 1.636(10) .
B1 C45 1.639(9) .
B1 C37 1.646(9) .
C37 C38 1.383(10) .
C37 C42 1.412(9) .
C38 C39 1.381(10) .
C38 H38 0.9500 .
C39 C40 1.373(11) .
C39 C43 1.507(12) .
C40 C41 1.386(10) .
C40 H40 0.9500 .
C41 C42 1.388(9) .
C41 C44 1.508(10) .
C42 H42 0.9500 .
C43 F2B 1.20(3) .
C43 F1 1.315(18) .
C43 F3 1.328(15) .
C43 F1B 1.40(3) .
C43 F2 1.397(17) .
C43 F3B 1.41(3) .
C44 F6 1.290(9) .
C44 F4 1.319(9) .
C44 F5 1.345(9) .
C45 C46 1.389(9) .
C45 C50 1.401(9) .
C46 C47 1.394(9) .
C46 H46 0.9500 .
C47 C48 1.382(10) .
C47 C51 1.500(11) .
C48 C49 1.389(9) .
C48 H48 0.9500 .
C49 C50 1.383(9) .
C49 C52 1.501(10) .
C50 H50 0.9500 .
C51 F7 1.330(12) .
C51 F9 1.333(10) .
C51 F8 1.335(9) .
C52 F12 1.305(9) .
C52 F10 1.314(9) .
C52 F11 1.327(8) .
C53 C54 1.392(9) .
C53 C58 1.409(9) .
C54 C55 1.392(9) .
C54 H54 0.9500 .
C55 C56 1.386(10) .
C55 C59 1.503(10) .
C56 C57 1.402(10) .
C56 H56 0.9500 .
C57 C58 1.378(9) .
C57 C60 1.494(9) .
C58 H58 0.9500 .
C59 F14 1.327(9) .
C59 F15 1.335(8) .
C59 F13 1.341(8) .
C60 F18B 1.207(17) .
C60 F16 1.286(12) .
C60 F18 1.342(11) .
C60 F16B 1.344(15) .
C60 F17B 1.350(16) .
C60 F17 1.362(11) .
C61 C62 1.397(10) .
C61 C66 1.404(9) .
C62 C63 1.400(10) .
C62 H62 0.9500 .
C63 C64 1.371(11) .
C63 C67 1.499(12) .
C64 C65 1.376(11) .
C64 H64 0.9500 .
C65 C66 1.395(9) .
C65 C68 1.487(10) .
C66 H66 0.9500 .
C67 F20 1.234(19) .
C67 F19B 1.318(13) .
C67 F21B 1.338(15) .
C67 F20B 1.347(14) .
C67 F21 1.38(4) .
C67 F19 1.73(3) .
C68 F23 1.25(2) .
C68 F22B 1.27(3) .
C68 F24 1.323(15) .
C68 F24B 1.331(17) .
C68 F22 1.402(19) .
C68 F23B 1.46(2) .
B2 C93 1.640(9) .
B2 C77 1.640(9) .
B2 C69 1.642(10) .
B2 C85 1.646(9) .
C69 C74 1.382(9) .
C69 C70 1.412(9) .
C70 C71 1.385(10) .
C70 H70 0.9500 .
C71 C72 1.384(11) .
C71 C75 1.487(10) .
C72 C73 1.391(10) .
C72 H72 0.9500 .
C73 C74 1.390(9) .
C73 C76 1.492(10) .
C74 H74 0.9500 .
C75 F27 1.28(2) .
C75 F26B 1.29(3) .
C75 F25B 1.34(2) .
C75 F25 1.36(2) .
C75 F27B 1.40(2) .
C75 F26 1.41(2) .
C76 F30B 1.228(17) .
C76 F28B 1.25(2) .
C76 F29 1.316(11) .
C76 F28 1.318(11) .
C76 F30 1.398(12) .
C76 F29B 1.404(18) .
C77 C82 1.395(10) .
C77 C78 1.416(10) .
C78 C79 1.400(10) .
C78 H78 0.9500 .
C79 C80 1.370(12) .
C79 C83 1.503(13) .
C80 C81 1.370(13) .
C80 H80 0.9500 .
C81 C82 1.402(10) .
C81 C84 1.489(12) .
C82 H82 0.9500 .
C84 F32 1.282(14) .
C84 F31 1.28(2) .
C84 F33B 1.29(2) .
C84 F31B 1.38(3) .
C84 F33 1.390(16) .
C84 F32B 1.46(2) .
C83 F35 1.300(12) .
C83 F34B 1.317(16) .
C83 F34 1.328(13) .
C83 F35B 1.339(16) .
C83 F36B 1.356(17) .
C83 F36 1.384(14) .
C85 C86 1.398(9) .
C85 C90 1.401(9) .
C86 C87 1.389(10) .
C86 H86 0.9500 .
C87 C88 1.371(10) .
C87 C91 1.524(12) .
C88 C89 1.392(10) .
C88 H88 0.9500 .
C89 C90 1.383(9) .
C89 C92 1.505(10) .
C90 H90 0.9500 .
C91 F39 1.310(10) .
C91 F38 1.322(13) .
C91 F37 1.365(10) .
C92 F40 1.30(3) .
C92 F41 1.31(2) .
C92 F40B 1.318(16) .
C92 F42 1.34(2) .
C92 F42B 1.343(14) .
C92 F41B 1.358(13) .
C93 C94 1.393(9) .
C93 C98 1.404(9) .
C94 C95 1.398(9) .
C94 H94 0.9500 .
C95 C96 1.375(10) .
C95 C99 1.507(11) .
C96 C97 1.379(10) .
C96 H96 0.9500 .
C97 C98 1.400(9) .
C97 C100 1.479(10) .
C98 H98 0.9500 .
C99 F45 1.316(9) .
C99 F43 1.328(9) .
C99 F44 1.336(10) .
C100 F47 1.264(16) .
C100 F46 1.28(2) .
C100 F48B 1.304(14) .
C100 F46B 1.323(19) .
C100 F47B 1.420(14) .
C100 F48 1.422(15) .
C101 C106 1.296(13) .
C101 C102 1.373(12) .
C101 H101 0.9500 .
C102 C103 1.420(15) .
C102 H102 0.9500 .
C103 C104 1.334(13) .
C103 H103 0.9500 .
C104 C105 1.389(13) .
C104 H104 0.9500 .
C105 C106 1.371(12) .
C105 H105 0.9500 .
C106 H106 0.9500 .
C107 C108 1.390(16) .
C107 C109 1.483(18) 2_676
C107 H107 0.9500 .
C108 C109 1.385(16) .
C108 H108 0.9500 .
C109 C107 1.483(18) 2_676
C109 H109 0.9500 .
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
C4 N1 C2 N2 1.7(8) . .
C3 N1 C2 N2 174.0(7) . .
C4 N1 C2 Ir1 175.8(6) . .
C3 N1 C2 Ir1 -11.9(12) . .
C5 N2 C2 N1 -2.2(8) . .
C6 N2 C2 N1 -177.9(7) . .
C5 N2 C2 Ir1 -176.8(6) . .
C6 N2 C2 Ir1 7.5(11) . .
C2 N1 C4 C5 -0.7(9) . .
C3 N1 C4 C5 -173.6(7) . .
N1 C4 C5 N2 -0.6(9) . .
C2 N2 C5 C4 1.8(10) . .
C6 N2 C5 C4 177.7(7) . .
C9 N3 C7 N4 1.1(8) . .
C8 N3 C7 N4 -175.3(7) . .
C9 N3 C7 Ir2 -179.2(6) . .
C8 N3 C7 Ir2 4.4(11) . .
C10 N4 C7 N3 -1.1(8) . .
C11 N4 C7 N3 177.7(7) . .
C10 N4 C7 Ir2 179.2(6) . .
C11 N4 C7 Ir2 -2.1(11) . .
C7 N3 C9 C10 -0.7(10) . .
C8 N3 C9 C10 175.8(8) . .
N3 C9 C10 N4 0.0(10) . .
C7 N4 C10 C9 0.7(10) . .
C11 N4 C10 C9 -178.1(8) . .
C15 N6 C12 N5 -2.7(8) . .
C16 N6 C12 N5 -178.6(6) . .
C15 N6 C12 Ir2 177.4(5) . .
C16 N6 C12 Ir2 1.5(10) . .
C14 N5 C12 N6 2.4(8) . .
C13 N5 C12 N6 -174.0(7) . .
C14 N5 C12 Ir2 -177.7(5) . .
C13 N5 C12 Ir2 5.9(10) . .
C12 N5 C14 C15 -1.2(10) . .
C13 N5 C14 C15 175.3(7) . .
N5 C14 C15 N6 -0.5(10) . .
C12 N6 C15 C14 2.1(10) . .
C16 N6 C15 C14 178.2(7) . .
C20 N8 C17 N7 1.6(7) . .
C21 N8 C17 N7 175.2(6) . .
C20 N8 C17 Ir3 -175.4(5) . .
C21 N8 C17 Ir3 -1.8(10) . .
C19 N7 C17 N8 -1.3(7) . .
C18 N7 C17 N8 -179.6(6) . .
C19 N7 C17 Ir3 175.7(5) . .
C18 N7 C17 Ir3 -2.6(9) . .
C17 N7 C19 C20 0.6(8) . .
C18 N7 C19 C20 179.0(6) . .
N7 C19 C20 N8 0.4(8) . .
C17 N8 C20 C19 -1.3(8) . .
C21 N8 C20 C19 -175.0(6) . .
C25 N10 C22 N9 -1.0(7) . .
C26 N10 C22 N9 178.7(6) . .
C25 N10 C22 Ir3 175.5(4) . .
C26 N10 C22 Ir3 -4.8(9) . .
C24 N9 C22 N10 0.5(7) . .
C23 N9 C22 N10 -179.5(6) . .
C24 N9 C22 Ir3 -175.9(5) . .
C23 N9 C22 Ir3 4.2(10) . .
C22 N9 C24 C25 0.3(7) . .
C23 N9 C24 C25 -179.8(6) . .
N9 C24 C25 N10 -0.9(7) . .
C22 N10 C25 C24 1.2(7) . .
C26 N10 C25 C24 -178.5(6) . .
C30 N12 C27 N11 -0.6(8) . .
C31 N12 C27 N11 177.9(7) . .
C30 N12 C27 Ir4 -177.0(6) . .
C31 N12 C27 Ir4 1.5(11) . .
C29 N11 C27 N12 0.9(8) . .
C28 N11 C27 N12 -179.7(7) . .
C29 N11 C27 Ir4 177.4(5) . .
C28 N11 C27 Ir4 -3.2(11) . .
C27 N11 C29 C30 -0.9(9) . .
C28 N11 C29 C30 179.7(7) . .
N11 C29 C30 N12 0.5(9) . .
C27 N12 C30 C29 0.1(9) . .
C31 N12 C30 C29 -178.5(7) . .
C35 N14 C32 N13 -2.1(9) . .
C36 N14 C32 N13 -175.5(7) . .
C35 N14 C32 Ir4 178.6(6) . .
C36 N14 C32 Ir4 5.2(11) . .
C34 N13 C32 N14 2.3(9) . .
C33 N13 C32 N14 -180.0(7) . .
C34 N13 C32 Ir4 -178.4(6) . .
C33 N13 C32 Ir4 -0.7(11) . .
C32 N13 C34 C35 -1.7(12) . .
C33 N13 C34 C35 -179.5(9) . .
N13 C34 C35 N14 0.3(12) . .
C32 N14 C35 C34 1.2(11) . .
C36 N14 C35 C34 175.0(8) . .
C61 B1 C37 C38 27.7(8) . .
C53 B1 C37 C38 -92.9(7) . .
C45 B1 C37 C38 143.4(6) . .
C61 B1 C37 C42 -160.0(6) . .
C53 B1 C37 C42 79.4(7) . .
C45 B1 C37 C42 -44.3(8) . .
C42 C37 C38 C39 1.1(10) . .
B1 C37 C38 C39 173.8(7) . .
C37 C38 C39 C40 -0.8(12) . .
C37 C38 C39 C43 -179.9(8) . .
C38 C39 C40 C41 -0.1(11) . .
C43 C39 C40 C41 179.0(8) . .
C39 C40 C41 C42 0.7(10) . .
C39 C40 C41 C44 -176.9(7) . .
C40 C41 C42 C37 -0.4(10) . .
C44 C41 C42 C37 177.2(6) . .
C38 C37 C42 C41 -0.5(9) . .
B1 C37 C42 C41 -173.4(6) . .
C40 C39 C43 F2B -134(2) . .
C38 C39 C43 F2B 45(2) . .
C40 C39 C43 F1 12.9(17) . .
C38 C39 C43 F1 -168.0(12) . .
C40 C39 C43 F3 137.1(10) . .
C38 C39 C43 F3 -43.8(13) . .
C40 C39 C43 F1B -11.3(19) . .
C38 C39 C43 F1B 167.8(17) . .
C40 C39 C43 F2 -108.5(11) . .
C38 C39 C43 F2 70.6(13) . .
C40 C39 C43 F3B 98.2(15) . .
C38 C39 C43 F3B -82.6(15) . .
C40 C41 C44 F6 -178.1(7) . .
C42 C41 C44 F6 4.3(10) . .
C40 C41 C44 F4 -51.4(9) . .
C42 C41 C44 F4 131.0(7) . .
C40 C41 C44 F5 62.8(9) . .
C42 C41 C44 F5 -114.8(7) . .
C61 B1 C45 C46 97.0(7) . .
C53 B1 C45 C46 -142.7(6) . .
C37 B1 C45 C46 -24.2(9) . .
C61 B1 C45 C50 -76.0(7) . .
C53 B1 C45 C50 44.3(8) . .
C37 B1 C45 C50 162.7(6) . .
C50 C45 C46 C47 0.3(11) . .
B1 C45 C46 C47 -173.2(7) . .
C45 C46 C47 C48 -0.4(13) . .
C45 C46 C47 C51 -176.7(8) . .
C46 C47 C48 C49 -0.6(13) . .
C51 C47 C48 C49 175.7(8) . .
C47 C48 C49 C50 1.5(12) . .
C47 C48 C49 C52 -177.7(7) . .
C48 C49 C50 C45 -1.7(11) . .
C52 C49 C50 C45 177.5(6) . .
C46 C45 C50 C49 0.7(10) . .
B1 C45 C50 C49 174.2(6) . .
C48 C47 C51 F7 -85.6(10) . .
C46 C47 C51 F7 90.7(10) . .
C48 C47 C51 F9 156.0(9) . .
C46 C47 C51 F9 -27.7(13) . .
C48 C47 C51 F8 33.2(14) . .
C46 C47 C51 F8 -150.4(8) . .
C50 C49 C52 F12 4.7(11) . .
C48 C49 C52 F12 -176.1(7) . .
C50 C49 C52 F10 -116.3(8) . .
C48 C49 C52 F10 62.8(9) . .
C50 C49 C52 F11 126.5(7) . .
C48 C49 C52 F11 -54.3(9) . .
C61 B1 C53 C54 133.3(6) . .
C45 B1 C53 C54 17.5(9) . .
C37 B1 C53 C54 -105.1(7) . .
C61 B1 C53 C58 -49.4(8) . .
C45 B1 C53 C58 -165.2(5) . .
C37 B1 C53 C58 72.2(7) . .
C58 C53 C54 C55 1.5(9) . .
B1 C53 C54 C55 178.9(6) . .
C53 C54 C55 C56 -0.9(10) . .
C53 C54 C55 C59 -177.2(6) . .
C54 C55 C56 C57 -1.0(10) . .
C59 C55 C56 C57 175.4(6) . .
C55 C56 C57 C58 2.2(10) . .
C55 C56 C57 C60 -176.8(6) . .
C56 C57 C58 C53 -1.5(10) . .
C60 C57 C58 C53 177.4(6) . .
C54 C53 C58 C57 -0.3(9) . .
B1 C53 C58 C57 -177.9(6) . .
C56 C55 C59 F14 -87.7(8) . .
C54 C55 C59 F14 88.7(8) . .
C56 C55 C59 F15 32.9(9) . .
C54 C55 C59 F15 -150.7(6) . .
C56 C55 C59 F13 152.6(6) . .
C54 C55 C59 F13 -31.0(9) . .
C58 C57 C60 F18B 85.2(17) . .
C56 C57 C60 F18B -95.8(17) . .
C58 C57 C60 F16 -100.7(12) . .
C56 C57 C60 F16 78.3(13) . .
C58 C57 C60 F18 24.5(12) . .
C56 C57 C60 F18 -156.5(9) . .
C58 C57 C60 F16B -40.8(12) . .
C56 C57 C60 F16B 138.1(10) . .
C58 C57 C60 F17B -149.3(10) . .
C56 C57 C60 F17B 29.7(13) . .
C58 C57 C60 F17 136.6(8) . .
C56 C57 C60 F17 -44.5(10) . .
C53 B1 C61 C62 156.4(6) . .
C45 B1 C61 C62 -81.4(7) . .
C37 B1 C61 C62 39.5(8) . .
C53 B1 C61 C66 -28.8(8) . .
C45 B1 C61 C66 93.3(7) . .
C37 B1 C61 C66 -145.7(6) . .
C66 C61 C62 C63 1.7(11) . .
B1 C61 C62 C63 176.7(7) . .
C61 C62 C63 C64 -1.4(13) . .
C61 C62 C63 C67 175.7(8) . .
C62 C63 C64 C65 0.1(12) . .
C67 C63 C64 C65 -176.9(9) . .
C63 C64 C65 C66 0.8(11) . .
C63 C64 C65 C68 -179.9(8) . .
C64 C65 C66 C61 -0.5(11) . .
C68 C65 C66 C61 -179.8(7) . .
C62 C61 C66 C65 -0.8(10) . .
B1 C61 C66 C65 -175.8(6) . .
C64 C63 C67 F20 -164(3) . .
C62 C63 C67 F20 19(3) . .
C64 C63 C67 F19B 126.7(10) . .
C62 C63 C67 F19B -50.4(13) . .
C64 C63 C67 F21B 6.1(16) . .
C62 C63 C67 F21B -171.1(11) . .
C64 C63 C67 F20B -114.4(11) . .
C62 C63 C67 F20B 68.5(13) . .
C64 C63 C67 F21 12(3) . .
C62 C63 C67 F21 -165(3) . .
C64 C63 C67 F19 -71.5(14) . .
C62 C63 C67 F19 111.3(13) . .
C64 C65 C68 F23 -88.1(12) . .
C66 C65 C68 F23 91.2(13) . .
C64 C65 C68 F22B 51.2(16) . .
C66 C65 C68 F22B -129.5(14) . .
C64 C65 C68 F24 145.6(9) . .
C66 C65 C68 F24 -35.1(12) . .
C64 C65 C68 F24B -174.9(11) . .
C66 C65 C68 F24B 4.4(14) . .
C64 C65 C68 F22 31.4(14) . .
C66 C65 C68 F22 -149.3(11) . .
C64 C65 C68 F23B -64.2(12) . .
C66 C65 C68 F23B 115.1(11) . .
C93 B2 C69 C74 -23.4(8) . .
C77 B2 C69 C74 -141.4(6) . .
C85 B2 C69 C74 97.8(7) . .
C93 B2 C69 C70 160.8(6) . .
C77 B2 C69 C70 42.8(8) . .
C85 B2 C69 C70 -78.0(7) . .
C74 C69 C70 C71 0.6(9) . .
B2 C69 C70 C71 176.7(6) . .
C69 C70 C71 C72 -0.3(11) . .
C69 C70 C71 C75 -179.8(7) . .
C70 C71 C72 C73 0.1(11) . .
C75 C71 C72 C73 179.6(7) . .
C71 C72 C73 C74 -0.2(10) . .
C71 C72 C73 C76 178.3(7) . .
C70 C69 C74 C73 -0.8(9) . .
B2 C69 C74 C73 -176.8(6) . .
C72 C73 C74 C69 0.6(10) . .
C76 C73 C74 C69 -177.9(6) . .
C72 C71 C75 F27 165.3(13) . .
C70 C71 C75 F27 -15.1(16) . .
C72 C71 C75 F26B -56.3(17) . .
C70 C71 C75 F26B 123.3(16) . .
C72 C71 C75 F25B 65.5(14) . .
C70 C71 C75 F25B -114.9(13) . .
C72 C71 C75 F25 39.8(13) . .
C70 C71 C75 F25 -140.6(11) . .
C72 C71 C75 F27B -175.3(11) . .
C70 C71 C75 F27B 4.3(14) . .
C72 C71 C75 F26 -72.2(14) . .
C70 C71 C75 F26 107.4(13) . .
C74 C73 C76 F30B -28.3(16) . .
C72 C73 C76 F30B 153.2(14) . .
C74 C73 C76 F28B -155.1(14) . .
C72 C73 C76 F28B 26.4(16) . .
C74 C73 C76 F29 38.7(12) . .
C72 C73 C76 F29 -139.8(9) . .
C74 C73 C76 F28 168.0(8) . .
C72 C73 C76 F28 -10.5(12) . .
C74 C73 C76 F30 -74.1(10) . .
C72 C73 C76 F30 107.4(9) . .
C74 C73 C76 F29B 85.6(12) . .
C72 C73 C76 F29B -92.9(12) . .
C93 B2 C77 C82 -99.9(7) . .
C69 B2 C77 C82 22.3(9) . .
C85 B2 C77 C82 138.5(6) . .
C93 B2 C77 C78 74.4(7) . .
C69 B2 C77 C78 -163.4(6) . .
C85 B2 C77 C78 -47.1(8) . .
C82 C77 C78 C79 -1.8(10) . .
B2 C77 C78 C79 -176.6(6) . .
C77 C78 C79 C80 0.8(11) . .
C77 C78 C79 C83 178.8(7) . .
C78 C79 C80 C81 0.0(12) . .
C83 C79 C80 C81 -178.0(8) . .
C79 C80 C81 C82 0.4(12) . .
C79 C80 C81 C84 -178.2(8) . .
C78 C77 C82 C81 2.1(10) . .
B2 C77 C82 C81 176.6(6) . .
C80 C81 C82 C77 -1.5(11) . .
C84 C81 C82 C77 177.1(7) . .
C80 C81 C84 F32 115.5(12) . .
C82 C81 C84 F32 -63.1(13) . .
C80 C81 C84 F31 -118.6(12) . .
C82 C81 C84 F31 62.8(13) . .
C80 C81 C84 F33B 27.1(16) . .
C82 C81 C84 F33B -151.5(13) . .
C80 C81 C84 F31B -96.2(16) . .
C82 C81 C84 F31B 85.2(15) . .
C80 C81 C84 F33 -2.7(13) . .
C82 C81 C84 F33 178.7(10) . .
C80 C81 C84 F32B 156.4(12) . .
C82 C81 C84 F32B -22.2(15) . .
C80 C79 C83 F35 -45.3(14) . .
C78 C79 C83 F35 136.7(10) . .
C80 C79 C83 F34B 117.0(15) . .
C78 C79 C83 F34B -61.0(17) . .
C80 C79 C83 F34 75.6(12) . .
C78 C79 C83 F34 -102.4(11) . .
C80 C79 C83 F35B -9.7(17) . .
C78 C79 C83 F35B 172.3(14) . .
C80 C79 C83 F36B -124.3(13) . .
C78 C79 C83 F36B 57.7(14) . .
C80 C79 C83 F36 -166.6(10) . .
C78 C79 C83 F36 15.4(14) . .
C93 B2 C85 C86 -145.7(6) . .
C77 B2 C85 C86 -28.8(9) . .
C69 B2 C85 C86 93.5(7) . .
C93 B2 C85 C90 40.2(9) . .
C77 B2 C85 C90 157.0(6) . .
C69 B2 C85 C90 -80.6(7) . .
C90 C85 C86 C87 1.4(11) . .
B2 C85 C86 C87 -173.1(7) . .
C85 C86 C87 C88 -1.5(13) . .
C85 C86 C87 C91 -176.8(8) . .
C86 C87 C88 C89 0.6(13) . .
C91 C87 C88 C89 175.9(8) . .
C87 C88 C89 C90 0.3(12) . .
C87 C88 C89 C92 -178.9(8) . .
C88 C89 C90 C85 -0.3(11) . .
C92 C89 C90 C85 178.8(7) . .
C86 C85 C90 C89 -0.5(10) . .
B2 C85 C90 C89 174.0(6) . .
C88 C87 C91 F39 160.8(9) . .
C86 C87 C91 F39 -23.8(13) . .
C88 C87 C91 F38 -79.1(11) . .
C86 C87 C91 F38 96.4(10) . .
C88 C87 C91 F37 40.2(13) . .
C86 C87 C91 F37 -144.4(8) . .
C90 C89 C92 F40 8.4(16) . .
C88 C89 C92 F40 -172.5(14) . .
C90 C89 C92 F41 136.2(12) . .
C88 C89 C92 F41 -44.7(14) . .
C90 C89 C92 F40B -15.2(13) . .
C88 C89 C92 F40B 163.9(10) . .
C90 C89 C92 F42 -107.4(12) . .
C88 C89 C92 F42 71.8(13) . .
C90 C89 C92 F42B -136.7(8) . .
C88 C89 C92 F42B 42.5(11) . .
C90 C89 C92 F41B 105.3(9) . .
C88 C89 C92 F41B -75.6(11) . .
C77 B2 C93 C94 -95.1(7) . .
C69 B2 C93 C94 141.6(6) . .
C85 B2 C93 C94 25.8(9) . .
C77 B2 C93 C98 80.9(7) . .
C69 B2 C93 C98 -42.4(8) . .
C85 B2 C93 C98 -158.2(6) . .
C98 C93 C94 C95 0.9(9) . .
B2 C93 C94 C95 177.1(6) . .
C93 C94 C95 C96 0.3(10) . .
C93 C94 C95 C99 178.2(6) . .
C94 C95 C96 C97 -0.5(10) . .
C99 C95 C96 C97 -178.4(7) . .
C95 C96 C97 C98 -0.6(10) . .
C95 C96 C97 C100 176.5(7) . .
C96 C97 C98 C93 1.9(10) . .
C100 C97 C98 C93 -175.2(6) . .
C94 C93 C98 C97 -2.0(9) . .
B2 C93 C98 C97 -178.4(6) . .
C96 C95 C99 F45 131.1(8) . .
C94 C95 C99 F45 -46.8(10) . .
C96 C95 C99 F43 10.4(10) . .
C94 C95 C99 F43 -167.5(6) . .
C96 C95 C99 F44 -108.7(8) . .
C94 C95 C99 F44 73.3(9) . .
C96 C97 C100 F47 -129.2(12) . .
C98 C97 C100 F47 47.9(13) . .
C96 C97 C100 F46 3.2(15) . .
C98 C97 C100 F46 -179.7(12) . .
C96 C97 C100 F48B 155.0(10) . .
C98 C97 C100 F48B -27.9(12) . .
C96 C97 C100 F46B 25.2(14) . .
C98 C97 C100 F46B -157.7(11) . .
C96 C97 C100 F47B -91.0(10) . .
C98 C97 C100 F47B 86.1(10) . .
C96 C97 C100 F48 118.1(10) . .
C98 C97 C100 F48 -64.8(10) . .
C106 C101 C102 C103 2.6(16) . .
C101 C102 C103 C104 -0.3(15) . .
C102 C103 C104 C105 -1.1(15) . .
C103 C104 C105 C106 0.3(15) . .
C102 C101 C106 C105 -3.4(16) . .
C104 C105 C106 C101 2.0(15) . .
C109 C107 C108 C109 1.9(18) 2_676 .
C107 C108 C109 C107 -1.8(18) . 2_676
