#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:30:08 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179793 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/89/7008929.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_7008929
loop_
_publ_author_name
'Hughes, Russell P.'
'Smith, Jeremy M.'
'Liable-Sands, Louise M.'
'Concolino, Thomas E.'
'Lam, Kin-Chung'
'Incarvito, Christopher'
'Rheingold, Arnold L.'
_publ_section_title
;
 Syntheses and crystallographic studies of [Ir(η5-C5Me5)(L)(RF)I]
 (L = CO, PMe3; RF = CF2CF3, CF2CF2CF3,
 CF2C6F5, CF(CF3)2) complexes. Cone and solid angle steric parameters
 for perfluoroalkyl ligands
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              873
_journal_paper_doi               10.1039/a907057e
_journal_year                    2000
_chemical_formula_sum            'C15 H24 F5 I Ir P'
_chemical_formula_weight         649.41
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.0617(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.7571(2)
_cell_length_b                   15.8571(3)
_cell_length_c                   16.8830(2)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     3958.75(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.823
_diffrn_measured_fraction_theta_max 0.823
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17159
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    8.424
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.440
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   DIFABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.387
_refine_diff_density_min         -3.321
_refine_diff_density_rms         0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.637
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         8123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.637
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0776
_refine_ls_shift/su_max          1.543
_refine_ls_shift/su_mean         0.061
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2210
_refine_ls_wR_factor_ref         0.2313
_reflns_number_gt                6689
_reflns_number_total             8123
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a907057e.txt
_cod_data_source_block           rph73r
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3958.75(15)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7008929
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.76630(3) 0.03335(3) 0.75451(4) 0.0347(2) Uani 1 1 d . . .
Ir1' Ir 0.74876(3) 0.26775(3) 1.22876(5) 0.0410(2) Uani 1 1 d . . .
P1 P 0.8778(3) 0.0926(3) 0.7315(4) 0.0612(13) Uani 1 1 d . B .
P1' P 0.8695(3) 0.3276(3) 1.2227(4) 0.0533(11) Uani 1 1 d . A .
I1 I 0.8196(2) 0.13385(13) 0.90366(16) 0.1210(10) Uani 0.82 1 d P B .
I1' I 0.78584(17) 0.36657(12) 1.37999(14) 0.0806(6) Uani 0.72 1 d P A .
I1'A I 0.6401(6) 0.3507(7) 1.0604(8) 0.057(3) Uani 0.28 1 d P A 1
I1A I 0.6286(6) 0.1281(5) 0.6128(9) 0.070(4) Uani 0.18 1 d P B 1
C1 C 0.797(2) -0.0894(12) 0.836(2) 0.130(16) Uani 1 1 d . B .
C1' C 0.7924(14) 0.1315(9) 1.2276(19) 0.080(7) Uani 1 1 d . A .
C2 C 0.7143(15) -0.0657(10) 0.8116(17) 0.069(6) Uani 1 1 d . B .
C2' C 0.7171(14) 0.1490(8) 1.1585(17) 0.068(7) Uani 1 1 d . A .
C3 C 0.6674(10) -0.0715(9) 0.7194(15) 0.057(5) Uani 1 1 d . B .
C3' C 0.6466(9) 0.1646(8) 1.1871(12) 0.044(4) Uani 1 1 d . A .
C4 C 0.7172(16) -0.0926(9) 0.6827(14) 0.065(6) Uani 1 1 d . B .
C4' C 0.6893(10) 0.1680(10) 1.2796(12) 0.047(4) Uani 1 1 d . A .
C5 C 0.810(2) -0.0971(11) 0.760(3) 0.122(15) Uani 1 1 d . B .
C5' C 0.7847(10) 0.1489(8) 1.3074(16) 0.064(6) Uani 1 1 d . A .
C6 C 0.886(2) -0.0986(18) 0.929(3) 0.23(3) Uani 1 1 d . . .
H6A H 0.8880 -0.1538 0.9531 0.346 Uiso 1 1 calc R B .
H6B H 0.8862 -0.0568 0.9700 0.346 Uiso 1 1 calc R . .
H6C H 0.9380 -0.0908 0.9197 0.346 Uiso 1 1 calc R . .
C6' C 0.8781(15) 0.0998(13) 1.235(3) 0.161(18) Uani 1 1 d . . .
H6'A H 0.8765 0.0393 1.2322 0.241 Uiso 1 1 calc R A .
H6'B H 0.9273 0.1176 1.2911 0.241 Uiso 1 1 calc R . .
H6'C H 0.8866 0.1218 1.1865 0.241 Uiso 1 1 calc R . .
C7 C 0.674(3) -0.0561(14) 0.871(2) 0.18(2) Uani 1 1 d . . .
H7A H 0.6602 -0.1107 0.8857 0.277 Uiso 1 1 calc R B .
H7B H 0.6202 -0.0232 0.8420 0.277 Uiso 1 1 calc R . .
H7C H 0.7167 -0.0282 0.9253 0.277 Uiso 1 1 calc R . .
C7' C 0.6969(18) 0.1221(19) 1.0658(19) 0.118(10) Uani 1 1 d . . .
H7'A H 0.6879 0.0621 1.0602 0.177 Uiso 1 1 calc R A .
H7'B H 0.7466 0.1369 1.0553 0.177 Uiso 1 1 calc R . .
H7'C H 0.6431 0.1499 1.0225 0.177 Uiso 1 1 calc R . .
C8 C 0.5635(15) -0.0704(18) 0.670(3) 0.24(3) Uani 1 1 d . . .
H8A H 0.5411 -0.1267 0.6667 0.363 Uiso 1 1 calc R B .
H8B H 0.5429 -0.0492 0.6099 0.363 Uiso 1 1 calc R . .
H8C H 0.5416 -0.0348 0.7012 0.363 Uiso 1 1 calc R . .
C8' C 0.5437(12) 0.1649(12) 1.1205(16) 0.079(6) Uani 1 1 d . . .
H8'A H 0.5196 0.1093 1.1169 0.119 Uiso 1 1 calc R A .
H8'B H 0.5344 0.1819 1.0622 0.119 Uiso 1 1 calc R . .
H8'C H 0.5136 0.2037 1.1412 0.119 Uiso 1 1 calc R . .
C9 C 0.695(4) -0.1117(17) 0.595(3) 0.26(3) Uani 1 1 d . . .
H9A H 0.6790 -0.1704 0.5840 0.395 Uiso 1 1 calc R B .
H9B H 0.7453 -0.1002 0.5848 0.395 Uiso 1 1 calc R . .
H9C H 0.6440 -0.0780 0.5553 0.395 Uiso 1 1 calc R . .
C9' C 0.6419(19) 0.1792(13) 1.3330(18) 0.102(9) Uani 1 1 d . . .
H9'A H 0.6234 0.1252 1.3444 0.153 Uiso 1 1 calc R A .
H9'B H 0.5896 0.2141 1.3006 0.153 Uiso 1 1 calc R . .
H9'C H 0.6816 0.2058 1.3890 0.153 Uiso 1 1 calc R . .
C10' C 0.8487(16) 0.1365(12) 1.4035(17) 0.104(10) Uani 1 1 d . . .
H10A H 0.8491 0.0781 1.4188 0.156 Uiso 1 1 calc R A .
H10B H 0.8301 0.1703 1.4392 0.156 Uiso 1 1 calc R . .
H10C H 0.9083 0.1531 1.4150 0.156 Uiso 1 1 calc R . .
C10 C 0.894(3) -0.1302(16) 0.763(5) 0.33(5) Uani 1 1 d . . .
H10D H 0.8947 -0.1906 0.7679 0.493 Uiso 1 1 calc R B .
H10E H 0.9452 -0.1069 0.8137 0.493 Uiso 1 1 calc R . .
H10F H 0.8955 -0.1146 0.7087 0.493 Uiso 1 1 calc R . .
C11' C 0.8843(15) 0.2925(14) 1.1287(19) 0.103(10) Uani 1 1 d . . .
H11A H 0.9360 0.3199 1.1301 0.155 Uiso 1 1 calc R A .
H11B H 0.8313 0.3062 1.0737 0.155 Uiso 1 1 calc R . .
H11C H 0.8934 0.2325 1.1323 0.155 Uiso 1 1 calc R . .
C11 C 0.9909(15) 0.0713(17) 0.820(3) 0.152(15) Uani 1 1 d . . .
H11D H 1.0342 0.0981 0.8064 0.229 Uiso 1 1 calc R B .
H11E H 1.0012 0.0115 0.8252 0.229 Uiso 1 1 calc R . .
H11F H 0.9971 0.0929 0.8759 0.229 Uiso 1 1 calc R . .
C12' C 0.8715(13) 0.4457(11) 1.2125(17) 0.088(8) Uani 1 1 d . . .
H12A H 0.9257 0.4623 1.2106 0.132 Uiso 1 1 calc R A .
H12B H 0.8701 0.4715 1.2633 0.132 Uiso 1 1 calc R . .
H12C H 0.8197 0.4636 1.1584 0.132 Uiso 1 1 calc R . .
C12 C 0.8912(19) 0.0524(14) 0.635(2) 0.113(10) Uani 1 1 d . . .
H12D H 0.9397 0.0820 0.6321 0.169 Uiso 1 1 calc R B .
H12E H 0.8361 0.0611 0.5806 0.169 Uiso 1 1 calc R . .
H12F H 0.9049 -0.0068 0.6432 0.169 Uiso 1 1 calc R . .
C13' C 0.9787(14) 0.3031(14) 1.3162(16) 0.092(8) Uani 1 1 d . . .
H13D H 1.0253 0.3307 1.3079 0.138 Uiso 1 1 calc R A .
H13E H 0.9882 0.2433 1.3193 0.138 Uiso 1 1 calc R . .
H13F H 0.9806 0.3225 1.3709 0.138 Uiso 1 1 calc R . .
C13 C 0.8845(16) 0.2083(12) 0.7243(17) 0.092(8) Uani 1 1 d . . .
H13A H 0.9349 0.2228 0.7148 0.138 Uiso 1 1 calc R B .
H13B H 0.8923 0.2334 0.7792 0.138 Uiso 1 1 calc R . .
H13C H 0.8297 0.2290 0.6752 0.138 Uiso 1 1 calc R . .
C14' C 0.649(2) 0.3635(13) 1.135(4) 0.114(17) Uani 0.72 1 d P A .
C14 C 0.668(2) 0.1236(13) 0.675(3) 0.079(10) Uani 0.82 1 d P B .
C15' C 0.629(5) 0.362(4) 1.067(6) 0.07(2) Uiso 0.72 1 d P . .
C15 C 0.6416(19) 0.1156(18) 0.589(2) 0.039(7) Uiso 0.82 1 d P . .
F1 F 0.7112(13) 0.2094(8) 0.7144(17) 0.136(9) Uani 0.82 1 d P . .
F1' F 0.5772(10) 0.3548(8) 1.1576(11) 0.070(4) Uani 0.72 1 d P . .
F2 F 0.5986(8) 0.1167(8) 0.6818(15) 0.104(7) Uani 0.82 1 d P . .
F2' F 0.6934(15) 0.4437(8) 1.1964(19) 0.133(10) Uani 0.72 1 d P . .
F3 F 0.5781(15) 0.1885(13) 0.5409(17) 0.174(12) Uani 0.82 1 d P B .
F3' F 0.5896(13) 0.2921(10) 1.0124(13) 0.095(6) Uani 0.72 1 d P A .
F4 F 0.6010(19) 0.054(2) 0.541(2) 0.224(17) Uani 0.82 1 d P B .
F4' F 0.6996(9) 0.3812(10) 1.0394(12) 0.081(5) Uani 0.72 1 d P A .
F5 F 0.695(2) 0.1397(13) 0.5561(14) 0.153(10) Uani 0.82 1 d P B .
F5' F 0.5657(9) 0.4251(10) 1.0143(11) 0.084(5) Uani 0.72 1 d P A .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 Ir1 C5 144.3(16) . . ?
C14 Ir1 C3 94.3(9) . . ?
C5 Ir1 C3 59.5(8) . . ?
C14 Ir1 C2 113.9(9) . . ?
C5 Ir1 C2 60.1(8) . . ?
C3 Ir1 C2 36.1(8) . . ?
C14 Ir1 C4 106.0(12) . . ?
C5 Ir1 C4 38.8(11) . . ?
C3 Ir1 C4 33.4(6) . . ?
C2 Ir1 C4 59.7(7) . . ?
C14 Ir1 P1 93.9(6) . . ?
C5 Ir1 P1 96.7(5) . . ?
C3 Ir1 P1 146.1(5) . . ?
C2 Ir1 P1 152.1(6) . . ?
C4 Ir1 P1 112.9(4) . . ?
C14 Ir1 C1 147.1(12) . . ?
C5 Ir1 C1 36.2(11) . . ?
C3 Ir1 C1 56.8(8) . . ?
C2 Ir1 C1 33.3(11) . . ?
C4 Ir1 C1 59.8(9) . . ?
P1 Ir1 C1 118.8(11) . . ?
C14 Ir1 I1 90.6(10) . . ?
C5 Ir1 I1 123.5(12) . . ?
C3 Ir1 I1 123.9(6) . . ?
C2 Ir1 I1 92.1(6) . . ?
C4 Ir1 I1 151.1(4) . . ?
P1 Ir1 I1 88.73(15) . . ?
C1 Ir1 I1 93.5(8) . . ?
C14 Ir1 I1A 13.9(10) . . ?
C5 Ir1 I1A 131.2(12) . . ?
C3 Ir1 I1A 87.9(5) . . ?
C2 Ir1 I1A 114.1(7) . . ?
C4 Ir1 I1A 93.9(6) . . ?
P1 Ir1 I1A 92.5(3) . . ?
C1 Ir1 I1A 144.4(8) . . ?
I1 Ir1 I1A 104.4(2) . . ?
C2' Ir1' C14' 107.0(12) . . ?
C2' Ir1' C5' 61.0(9) . . ?
C14' Ir1' C5' 152.9(7) . . ?
C2' Ir1' C3' 39.8(5) . . ?
C14' Ir1' C3' 93.7(8) . . ?
C5' Ir1' C3' 61.2(6) . . ?
C2' Ir1' C4' 63.6(6) . . ?
C14' Ir1' C4' 115.0(7) . . ?
C5' Ir1' C4' 38.5(5) . . ?
C3' Ir1' C4' 35.9(6) . . ?
C2' Ir1' P1' 109.4(4) . . ?
C14' Ir1' P1' 94.2(6) . . ?
C5' Ir1' P1' 112.5(4) . . ?
C3' Ir1' P1' 149.0(4) . . ?
C4' Ir1' P1' 150.9(4) . . ?
C2' Ir1' C1' 33.4(8) . . ?
C14' Ir1' C1' 139.9(12) . . ?
C5' Ir1' C1' 37.2(8) . . ?
C3' Ir1' C1' 60.3(6) . . ?
C4' Ir1' C1' 62.5(6) . . ?
P1' Ir1' C1' 95.7(4) . . ?
C2' Ir1' I1' 151.8(5) . . ?
C14' Ir1' I1' 91.9(11) . . ?
C5' Ir1' I1' 92.8(6) . . ?
C3' Ir1' I1' 120.4(4) . . ?
C4' Ir1' I1' 89.6(5) . . ?
P1' Ir1' I1' 89.26(15) . . ?
C1' Ir1' I1' 127.0(7) . . ?
C2' Ir1' I1'A 88.7(7) . . ?
C14' Ir1' I1'A 24.0(11) . . ?
C5' Ir1' I1'A 148.0(6) . . ?
C3' Ir1' I1'A 89.4(5) . . ?
C4' Ir1' I1'A 120.8(4) . . ?
P1' Ir1' I1'A 85.8(2) . . ?
C1' Ir1' I1'A 118.7(8) . . ?
I1' Ir1' I1'A 114.2(3) . . ?
C11 P1 C13 99.7(11) . . ?
C11 P1 C12 98.6(15) . . ?
C13 P1 C12 104.4(11) . . ?
C11 P1 Ir1 113.8(9) . . ?
C13 P1 Ir1 120.0(8) . . ?
C12 P1 Ir1 117.0(8) . . ?
C11' P1' C13' 101.5(11) . . ?
C11' P1' C12' 102.2(11) . . ?
C13' P1' C12' 103.8(9) . . ?
C11' P1' Ir1' 113.7(8) . . ?
C13' P1' Ir1' 115.2(7) . . ?
C12' P1' Ir1' 118.2(7) . . ?
C14' I1'A F3' 120.1(16) . . ?
C14' I1'A F4' 119.4(16) . . ?
F3' I1'A F4' 118.0(18) . . ?
C14' I1'A F5' 93.7(18) . . ?
F3' I1'A F5' 95.5(11) . . ?
F4' I1'A F5' 96.6(10) . . ?
C14' I1'A F1' 30.4(14) . . ?
F3' I1'A F1' 94.8(13) . . ?
F4' I1'A F1' 147.3(12) . . ?
F5' I1'A F1' 79.5(9) . . ?
C14' I1'A F2' 30.5(12) . . ?
F3' I1'A F2' 149.4(14) . . ?
F4' I1'A F2' 92.5(10) . . ?
F5' I1'A F2' 82.8(10) . . ?
F1' I1'A F2' 54.8(7) . . ?
C14' I1'A Ir1' 48.7(14) . . ?
F3' I1'A Ir1' 102.6(9) . . ?
F4' I1'A Ir1' 103.3(9) . . ?
F5' I1'A Ir1' 142.4(10) . . ?
F1' I1'A Ir1' 66.6(4) . . ?
F2' I1'A Ir1' 65.0(5) . . ?
C15 I1A C14 117(4) . . ?
C15 I1A F3 84(4) . . ?
C14 I1A F3 143.4(19) . . ?
C15 I1A F2 153(4) . . ?
C14 I1A F2 55.5(19) . . ?
F3 I1A F2 117.1(15) . . ?
C15 I1A F4 44(3) . . ?
C14 I1A F4 126.4(17) . . ?
F3 I1A F4 89.9(15) . . ?
F2 I1A F4 115.4(15) . . ?
C15 I1A F5 29(3) . . ?
C14 I1A F5 108.5(19) . . ?
F3 I1A F5 75.6(16) . . ?
F2 I1A F5 164.1(11) . . ?
F4 I1A F5 72.2(16) . . ?
C15 I1A F1 118(4) . . ?
C14 I1A F1 44.1(15) . . ?
F3 I1A F1 100.4(11) . . ?
F2 I1A F1 76.4(10) . . ?
F4 I1A F1 158.7(14) . . ?
F5 I1A F1 92.2(10) . . ?
C15 I1A Ir1 89(3) . . ?
C14 I1A Ir1 32.7(13) . . ?
F3 I1A Ir1 165.1(13) . . ?
F2 I1A Ir1 73.4(6) . . ?
F4 I1A Ir1 94.8(8) . . ?
F5 I1A Ir1 92.4(8) . . ?
F1 I1A Ir1 70.8(5) . . ?
C2 C1 C5 110(2) . . ?
C2 C1 C6 135(4) . . ?
C5 C1 C6 115(4) . . ?
C2 C1 Ir1 70.3(11) . . ?
C5 C1 Ir1 67.3(12) . . ?
C6 C1 Ir1 120.6(14) . . ?
C2' C1' C5' 109.1(15) . . ?
C2' C1' C6' 131(3) . . ?
C5' C1' C6' 120(3) . . ?
C2' C1' Ir1' 67.7(10) . . ?
C5' C1' Ir1' 68.9(9) . . ?
C6' C1' Ir1' 128.8(12) . . ?
C1 C2 C3 107(2) . . ?
C1 C2 C7 126(3) . . ?
C3 C2 C7 126(3) . . ?
C1 C2 Ir1 76.3(14) . . ?
C3 C2 Ir1 71.8(9) . . ?
C7 C2 Ir1 128.9(14) . . ?
C1' C2' C7' 122.0(18) . . ?
C1' C2' C3' 109(2) . . ?
C7' C2' C3' 124(2) . . ?
C1' C2' Ir1' 78.8(13) . . ?
C7' C2' Ir1' 134.4(15) . . ?
C3' C2' Ir1' 72.8(8) . . ?
C4 C3 C2 113.9(18) . . ?
C4 C3 C8 124(3) . . ?
C2 C3 C8 121(3) . . ?
C4 C3 Ir1 75.8(9) . . ?
C2 C3 Ir1 72.1(9) . . ?
C8 C3 Ir1 130.5(13) . . ?
C4' C3' C2' 107.8(15) . . ?
C4' C3' C8' 128.8(15) . . ?
C2' C3' C8' 123.0(19) . . ?
C4' C3' Ir1' 72.7(8) . . ?
C2' C3' Ir1' 67.4(8) . . ?
C8' C3' Ir1' 130.7(10) . . ?
C3 C4 C9 131(3) . . ?
C3 C4 C5 103.3(19) . . ?
C9 C4 C5 125(3) . . ?
C3 C4 Ir1 70.8(9) . . ?
C9 C4 Ir1 127.7(15) . . ?
C5 C4 Ir1 66.9(10) . . ?
C3' C4' C9' 124.0(17) . . ?
C3' C4' C5' 105.1(15) . . ?
C9' C4' C5' 131(2) . . ?
C3' C4' Ir1' 71.4(8) . . ?
C9' C4' Ir1' 128.0(13) . . ?
C5' C4' Ir1' 69.8(8) . . ?
C1 C5 C4 105(2) . . ?
C1 C5 C10 124(4) . . ?
C4 C5 C10 129(4) . . ?
C1 C5 Ir1 76.5(13) . . ?
C4 C5 Ir1 74.3(11) . . ?
C10 C5 Ir1 129.0(15) . . ?
C1' C5' C4' 107.6(17) . . ?
C1' C5' C10' 131.7(19) . . ?
C4' C5' C10' 120(2) . . ?
C1' C5' Ir1' 73.8(10) . . ?
C4' C5' Ir1' 71.7(8) . . ?
C10' C5' Ir1' 128.5(12) . . ?
I1'A C14' F1' 124(3) . . ?
I1'A C14' C15' 13(4) . . ?
F1' C14' C15' 115(5) . . ?
I1'A C14' F2' 126(2) . . ?
F1' C14' F2' 96(2) . . ?
C15' C14' F2' 123(5) . . ?
I1'A C14' Ir1' 107.3(12) . . ?
F1' C14' Ir1' 101(2) . . ?
C15' C14' Ir1' 120(4) . . ?
F2' C14' Ir1' 97(2) . . ?
I1A C14 F2 85(3) . . ?
I1A C14 C15 23.2(16) . . ?
F2 C14 C15 105(3) . . ?
I1A C14 F1 111(2) . . ?
F2 C14 F1 108.0(19) . . ?
C15 C14 F1 114(2) . . ?
I1A C14 Ir1 133(2) . . ?
F2 C14 Ir1 111.6(19) . . ?
C15 C14 Ir1 113.2(16) . . ?
F1 C14 Ir1 105(2) . . ?
F4' C15' F5' 97(5) . . ?
F4' C15' F3' 99(5) . . ?
F5' C15' F3' 99(5) . . ?
F4' C15' C14' 118(6) . . ?
F5' C15' C14' 116(6) . . ?
F3' C15' C14' 124(7) . . ?
I1A C15 F4 117(4) . . ?
I1A C15 C14 40(3) . . ?
F4 C15 C14 126(3) . . ?
I1A C15 F5 139(4) . . ?
F4 C15 F5 103(3) . . ?
C14 C15 F5 120(3) . . ?
I1A C15 F3 73(4) . . ?
F4 C15 F3 102(2) . . ?
C14 C15 F3 107(2) . . ?
F5 C15 F3 90(2) . . ?
C14 F1 I1A 25.1(14) . . ?
C14' F1' I1'A 26(2) . . ?
C14 F2 I1A 39(2) . . ?
C14' F2' I1'A 23.1(16) . . ?
I1A F3 C15 22.4(10) . . ?
I1'A F3' C15' 12(3) . . ?
C15 F4 I1A 19.0(15) . . ?
C15' F4' I1'A 10(3) . . ?
C15 F5 I1A 12.4(13) . . ?
C15' F5' I1'A 9(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C14 2.12(3) . ?
Ir1 C5 2.178(18) . ?
Ir1 C3 2.221(13) . ?
Ir1 C2 2.224(15) . ?
Ir1 C4 2.280(14) . ?
Ir1 P1 2.283(4) . ?
Ir1 C1 2.30(2) . ?
Ir1 I1 2.7498(19) . ?
Ir1 I1A 2.849(9) . ?
Ir1' C2' 2.154(16) . ?
Ir1' C14' 2.26(4) . ?
Ir1' C5' 2.219(15) . ?
Ir1' C3' 2.229(13) . ?
Ir1' C4' 2.245(14) . ?
Ir1' P1' 2.280(4) . ?
Ir1' C1' 2.284(16) . ?
Ir1' I1' 2.8051(19) . ?
Ir1' I1'A 2.874(10) . ?
P1 C11 1.81(3) . ?
P1 C13 1.845(18) . ?
P1 C12 1.86(2) . ?
P1' C11' 1.81(3) . ?
P1' C13' 1.81(2) . ?
P1' C12' 1.882(17) . ?
I1'A C14' 1.22(5) . ?
I1'A F3' 1.26(2) . ?
I1'A F4' 1.30(2) . ?
I1'A F5' 1.624(16) . ?
I1'A F1' 2.33(2) . ?
I1'A F2' 2.51(3) . ?
I1A C15 0.58(2) . ?
I1A C14 0.94(4) . ?
I1A F3 1.46(2) . ?
I1A F2 1.48(3) . ?
I1A F4 1.59(4) . ?
I1A F5 1.78(3) . ?
I1A F1 2.07(2) . ?
C1 C2 1.30(4) . ?
C1 C5 1.39(4) . ?
C1 C6 1.59(4) . ?
C1' C2' 1.28(3) . ?
C1' C5' 1.44(3) . ?
C1' C6' 1.47(2) . ?
C2 C3 1.38(3) . ?
C2 C7 1.45(3) . ?
C2' C7' 1.50(3) . ?
C2' C3' 1.492(19) . ?
C3 C4 1.30(2) . ?
C3 C8 1.54(3) . ?
C3' C4' 1.38(2) . ?
C3' C8' 1.55(2) . ?
C4 C9 1.38(4) . ?
C4 C5 1.48(4) . ?
C4' C9' 1.47(2) . ?
C4' C5' 1.47(2) . ?
C5 C10 1.49(3) . ?
C5' C10' 1.48(3) . ?
C14' F1' 1.42(3) . ?
C14' C15' 1.04(10) . ?
C14' F2' 1.59(4) . ?
C14 F2 1.23(3) . ?
C14 C15 1.31(5) . ?
C14 F1 1.54(3) . ?
C15' F4' 1.49(8) . ?
C15' F5' 1.43(6) . ?
C15' F3' 1.40(8) . ?
C15 F4 1.24(4) . ?
C15 F5 1.31(4) . ?
C15 F3 1.52(3) . ?
