#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/06/7010697.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_7010697
loop_
_publ_author_name
'Hughes, Russell P.'
'Lindner, Danielle C.'
'Smith, Jeremy M.'
'Zhang, Donghui'
'Incarvito, Christopher D.'
'Lam, Kin-Chung'
'Liable-Sands, Louise M.'
'Sommer, Roger D.'
'Rheingold, Arnold L.'
_publ_section_title
;
 Water, water, everywhere.† Synthesis and structures of
 perfluoroalkyl rhodium and iridium(III) compounds containing water
 ligands
;
_journal_issue                   15
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2270
_journal_paper_doi               10.1039/b102482p
_journal_year                    2001
_chemical_formula_sum            'C49 H41 B Cl2 F31 Ir O1.5 P'
_chemical_formula_weight         1547.70
_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                 98.6911(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9162(3)
_cell_length_b                   34.8748(6)
_cell_length_c                   13.2920(3)
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     5918.6(2)
_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      223(2)
_diffrn_measured_fraction_theta_full 0.893
_diffrn_measured_fraction_theta_max 0.893
_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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            27462
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    2.508
_exptl_absorpt_correction_T_max  0.7048
_exptl_absorpt_correction_T_min  0.4739
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3028
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.656
_refine_diff_density_min         -1.645
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.824
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         10390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.824
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0877
_refine_ls_shift/su_max          0.214
_refine_ls_shift/su_mean         0.019
_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          0.2404
_refine_ls_wR_factor_ref         0.2607
_reflns_number_gt                8110
_reflns_number_total             10390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b102482p.txt
_cod_data_source_block           rph85
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5918.6(3)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C49 H41 B Cl2 F31 Ir O1.50 P'
_cod_database_code               7010697
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 0.51373(4) 0.167374(11) 0.38330(4) 0.0545(2) Uani 1 1 d . . .
P1 P 0.6208(4) 0.16385(10) 0.2543(3) 0.0761(11) Uani 1 1 d . . .
F1 F 0.3978(7) 0.2075(2) 0.2032(6) 0.095(3) Uani 1 1 d . . .
F2 F 0.4266(8) 0.2828(2) 0.2693(8) 0.105(3) Uani 1 1 d . . .
F3 F 0.5695(8) 0.2517(2) 0.2730(8) 0.106(3) Uani 1 1 d . . .
F4 F 0.5128(7) 0.2646(2) 0.4104(7) 0.095(3) Uani 1 1 d . . .
F5 F 0.2667(6) 0.1877(3) 0.3452(9) 0.110(3) Uani 1 1 d . . .
F6 F 0.3254(8) 0.2365(3) 0.4344(9) 0.107(3) Uani 1 1 d . . .
F7 F 0.2541(7) 0.2425(3) 0.2786(9) 0.124(4) Uani 1 1 d . . .
O1 O 0.3976(9) 0.1322(3) 0.2772(8) 0.099(4) Uani 1 1 d . . .
C1 C 0.5157(5) 0.18221(15) 0.5505(5) 0.074(4) Uani 1 1 d G . .
C2 C 0.6206(4) 0.17642(16) 0.5338(5) 0.082(4) Uani 1 1 d G . .
C3 C 0.6304(4) 0.13779(17) 0.5028(5) 0.073(4) Uani 1 1 d G . .
C4 C 0.5316(4) 0.11969(14) 0.5005(5) 0.063(3) Uani 1 1 d G . .
C5 C 0.4607(4) 0.14715(16) 0.5299(5) 0.063(3) Uani 1 1 d G . .
C6 C 0.4707(7) 0.21914(18) 0.5843(8) 0.128(7) Uani 1 1 d G . .
H6A H 0.4775 0.2196 0.6580 0.191 Uiso 1 1 calc R . .
H6B H 0.3972 0.2209 0.5553 0.191 Uiso 1 1 calc R . .
H6C H 0.5083 0.2407 0.5613 0.191 Uiso 1 1 calc R . .
C7 C 0.7066(6) 0.2061(2) 0.5466(8) 0.105(6) Uani 1 1 d G . .
H7A H 0.7422 0.2058 0.6163 0.158 Uiso 1 1 calc R . .
H7B H 0.6765 0.2313 0.5310 0.158 Uiso 1 1 calc R . .
H7C H 0.7563 0.2004 0.5008 0.158 Uiso 1 1 calc R . .
C8 C 0.7286(5) 0.1192(2) 0.4770(8) 0.104(6) Uani 1 1 d G . .
H8A H 0.7675 0.1078 0.5378 0.156 Uiso 1 1 calc R . .
H8B H 0.7716 0.1384 0.4505 0.156 Uiso 1 1 calc R . .
H8C H 0.7099 0.0995 0.4261 0.156 Uiso 1 1 calc R . .
C9 C 0.5063(7) 0.07851(15) 0.4716(8) 0.109(6) Uani 1 1 d G . .
H9A H 0.5195 0.0625 0.5319 0.163 Uiso 1 1 calc R . .
H9B H 0.5500 0.0701 0.4226 0.163 Uiso 1 1 calc R . .
H9C H 0.4332 0.0765 0.4419 0.163 Uiso 1 1 calc R . .
C10 C 0.3469(4) 0.1403(2) 0.5380(8) 0.111(6) Uani 1 1 d G . .
H10A H 0.3405 0.1324 0.6067 0.166 Uiso 1 1 calc R . .
H10B H 0.3194 0.1203 0.4906 0.166 Uiso 1 1 calc R . .
H10C H 0.3075 0.1637 0.5217 0.166 Uiso 1 1 calc R . .
C11 C 0.572(2) 0.1782(6) 0.1249(13) 0.129(8) Uani 1 1 d . . .
H11A H 0.6263 0.1748 0.0829 0.193 Uiso 1 1 calc R . .
H11B H 0.5509 0.2049 0.1241 0.193 Uiso 1 1 calc R . .
H11C H 0.5118 0.1625 0.0985 0.193 Uiso 1 1 calc R . .
C12 C 0.7461(14) 0.1871(6) 0.2770(16) 0.119(6) Uani 1 1 d . . .
H12A H 0.7818 0.1835 0.2185 0.179 Uiso 1 1 calc R . .
H12B H 0.7878 0.1760 0.3368 0.179 Uiso 1 1 calc R . .
H12C H 0.7364 0.2143 0.2879 0.179 Uiso 1 1 calc R . .
C13 C 0.6549(19) 0.1140(5) 0.2325(13) 0.128(8) Uani 1 1 d . . .
H13A H 0.6991 0.1129 0.1797 0.192 Uiso 1 1 calc R . .
H13B H 0.5915 0.0994 0.2113 0.192 Uiso 1 1 calc R . .
H13C H 0.6923 0.1032 0.2949 0.192 Uiso 1 1 calc R . .
C14 C 0.4259(10) 0.2153(3) 0.3115(10) 0.064(3) Uani 1 1 d . . .
C15 C 0.4821(11) 0.2538(3) 0.3161(11) 0.066(3) Uani 1 1 d . . .
C16 C 0.3149(11) 0.2206(4) 0.3455(15) 0.087(5) Uani 1 1 d . . .
B1 B 0.9700(9) -0.0925(3) 0.2501(8) 0.039(2) Uani 1 1 d . . .
F21 F 0.9609(8) 0.0441(3) 0.0586(7) 0.102(3) Uani 1 1 d . . .
F22 F 0.8478(10) 0.0156(3) -0.0415(6) 0.130(4) Uani 1 1 d . . .
F23 F 0.8071(10) 0.0642(3) 0.0501(9) 0.142(5) Uani 1 1 d . . .
F24 F 0.588(2) 0.0166(7) 0.282(3) 0.141(16) Uani 0.60 1 d P A 1
F25 F 0.6716(15) -0.0119(14) 0.4080(16) 0.160(15) Uani 0.60 1 d P A 1
F26 F 0.5789(13) -0.0448(5) 0.293(2) 0.099(7) Uani 0.60 1 d P A 1
F24' F 0.561(3) 0.000(2) 0.241(4) 0.24(4) Uani 0.40 1 d P A 2
F25' F 0.649(7) 0.0123(18) 0.363(6) 0.28(6) Uani 0.40 1 d P A 2
F26' F 0.624(3) -0.0383(10) 0.360(4) 0.107(11) Uani 0.40 1 d P A 2
F31 F 1.097(3) -0.0802(6) 0.7034(17) 0.113(10) Uani 0.60 1 d P B 1
F32 F 1.045(5) -0.0341(7) 0.605(2) 0.17(2) Uani 0.60 1 d P B 1
F33 F 0.9527(18) -0.0618(8) 0.691(2) 0.115(10) Uani 0.60 1 d P B 1
F31' F 1.122(3) -0.0601(17) 0.661(6) 0.18(3) Uani 0.40 1 d P B 2
F32' F 0.996(4) -0.0309(11) 0.611(3) 0.103(17) Uani 0.40 1 d P B 2
F33' F 0.968(8) -0.0739(12) 0.710(3) 0.26(5) Uani 0.40 1 d P B 2
F34 F 0.946(2) -0.2111(9) 0.6014(19) 0.081(8) Uani 0.50 1 d P C 1
F35 F 1.0358(18) -0.2204(8) 0.485(3) 0.072(10) Uani 0.50 1 d P C 1
F36 F 0.860(3) -0.2149(10) 0.464(3) 0.063(6) Uani 0.50 1 d P C 1
F34' F 0.992(2) -0.2108(9) 0.618(3) 0.092(10) Uani 0.50 1 d P C 2
F35' F 1.025(3) -0.2243(11) 0.458(3) 0.098(13) Uani 0.50 1 d P C 2
F36' F 0.886(4) -0.2176(14) 0.480(5) 0.13(2) Uani 0.50 1 d P C 2
F41 F 1.049(4) -0.166(2) -0.084(2) 0.22(2) Uani 0.50 1 d P D 1
F42 F 0.905(5) -0.1807(15) -0.166(3) 0.19(3) Uani 0.50 1 d P D 1
F43 F 0.951(8) -0.1271(10) -0.160(3) 0.21(3) Uani 0.50 1 d P D 1
F41' F 1.019(3) -0.1378(11) -0.116(2) 0.112(11) Uani 0.50 1 d P D 2
F42' F 0.926(5) -0.1907(9) -0.141(3) 0.142(19) Uani 0.50 1 d P D 2
F43' F 0.862(2) -0.1366(14) -0.181(2) 0.137(14) Uani 0.50 1 d P D 2
F44 F 0.640(2) -0.2097(10) 0.046(2) 0.182(17) Uani 0.60 1 d P E 1
F45 F 0.6088(16) -0.1690(7) 0.158(2) 0.124(10) Uani 0.60 1 d P E 1
F46 F 0.7051(12) -0.2117(5) 0.2041(17) 0.097(8) Uani 0.60 1 d P E 1
F44' F 0.666(4) -0.2221(10) 0.077(5) 0.21(3) Uani 0.40 1 d P E 2
F45' F 0.5878(14) -0.1710(9) 0.108(2) 0.089(9) Uani 0.40 1 d P E 2
F46' F 0.658(3) -0.189(2) 0.212(2) 0.24(3) Uani 0.40 1 d P E 2
F51 F 1.253(3) 0.0214(6) 0.2458(19) 0.155(13) Uani 0.60 1 d P F 1
F52 F 1.252(2) 0.0115(8) 0.3960(18) 0.124(9) Uani 0.60 1 d P F 1
F53 F 1.382(3) -0.0014(12) 0.334(4) 0.21(2) Uani 0.60 1 d P F 1
F51' F 1.335(3) 0.0157(13) 0.239(3) 0.18(3) Uani 0.40 1 d P F 2
F52' F 1.234(2) 0.0197(14) 0.338(7) 0.29(5) Uani 0.40 1 d P F 2
F53' F 1.388(3) -0.0056(12) 0.376(2) 0.065(7) Uani 0.40 1 d P F 2
F54 F 1.437(2) -0.1246(8) 0.192(2) 0.146(10) Uiso 0.50 1 d P G 1
F55 F 1.3284(14) -0.1670(4) 0.2358(14) 0.074(4) Uiso 0.50 1 d P G 1
F56 F 1.3060(18) -0.1449(7) 0.0870(17) 0.108(6) Uiso 0.50 1 d P G 1
F54' F 1.4345(14) -0.1357(5) 0.2397(14) 0.081(5) Uiso 0.50 1 d P G 2
F55' F 1.2981(18) -0.1726(6) 0.1937(18) 0.097(6) Uiso 0.50 1 d P G 2
F56' F 1.3557(15) -0.1295(5) 0.0919(14) 0.085(5) Uiso 0.50 1 d P G 2
C21 C 0.9102(4) -0.02657(16) 0.1547(4) 0.043(2) Uani 1 1 d G . .
H21A H 0.9687 -0.0295 0.1211 0.051 Uiso 1 1 calc R . .
C22 C 0.8418(5) 0.00394(15) 0.1303(4) 0.049(3) Uani 1 1 d G . .
C23 C 0.7552(4) 0.00824(14) 0.1800(5) 0.047(2) Uani 1 1 d G . .
H23A H 0.7089 0.0289 0.1634 0.057 Uiso 1 1 calc R . .
C24 C 0.7371(4) -0.01798(17) 0.2541(5) 0.050(3) Uani 1 1 d G A .
C25 C 0.8055(4) -0.04849(14) 0.2786(4) 0.040(2) Uani 1 1 d G . .
H25A H 0.7932 -0.0662 0.3287 0.048 Uiso 1 1 calc R . .
C26 C 0.8920(4) -0.05278(13) 0.2289(4) 0.0313(18) Uani 1 1 d G . .
C27 C 0.8619(14) 0.0322(4) 0.0505(11) 0.080(4) Uani 1 1 d . . .
C28 C 0.6413(13) -0.0143(5) 0.3063(14) 0.081(4) Uani 1 1 d . . .
C31 C 0.9871(5) -0.08254(11) 0.4487(4) 0.042(2) Uani 1 1 d G . .
H31A H 0.9925 -0.0563 0.4339 0.050 Uiso 1 1 calc R . .
C32 C 0.9961(5) -0.09474(15) 0.5492(4) 0.045(2) Uani 1 1 d G B .
C33 C 0.9881(5) -0.13351(17) 0.5710(3) 0.048(2) Uani 1 1 d G . .
H33A H 0.9942 -0.1418 0.6389 0.058 Uiso 1 1 calc R . .
C34 C 0.9710(5) -0.16008(12) 0.4923(4) 0.042(2) Uani 1 1 d G C .
C35 C 0.9619(5) -0.14788(13) 0.3918(4) 0.039(2) Uani 1 1 d G . .
H35A H 0.9504 -0.1658 0.3385 0.046 Uiso 1 1 calc R . .
C36 C 0.9700(5) -0.10911(14) 0.3700(3) 0.039(2) Uani 1 1 d G . .
C37 C 1.0220(13) -0.0655(4) 0.6341(10) 0.072(4) Uani 1 1 d . . .
C38 C 0.9632(11) -0.2014(4) 0.5128(10) 0.061(3) Uani 1 1 d . . .
C41 C 0.9506(5) -0.12710(18) 0.0673(5) 0.048(2) Uani 1 1 d G . .
H41A H 1.0102 -0.1132 0.0559 0.057 Uiso 1 1 calc R . .
C42 C 0.9006(6) -0.1514(2) -0.0077(4) 0.065(3) Uani 1 1 d G D .
C43 C 0.8125(6) -0.17184(18) 0.0093(4) 0.063(4) Uani 1 1 d G . .
H43A H 0.7787 -0.1882 -0.0414 0.076 Uiso 1 1 calc R . .
C44 C 0.7745(4) -0.16807(17) 0.1012(5) 0.052(3) Uani 1 1 d G E .
C45 C 0.8245(5) -0.14380(17) 0.1761(4) 0.043(2) Uani 1 1 d G . .
H45A H 0.7988 -0.1413 0.2383 0.051 Uiso 1 1 calc R . .
C46 C 0.9126(5) -0.12332(16) 0.1592(4) 0.043(2) Uani 1 1 d G . .
C47 C 0.937(2) -0.1545(5) -0.1095(13) 0.106(7) Uani 1 1 d . . .
C48 C 0.6806(10) -0.1906(4) 0.1201(13) 0.073(4) Uani 1 1 d . . .
C51 C 1.1379(4) -0.04770(15) 0.2763(5) 0.045(2) Uani 1 1 d G . .
H51A H 1.0946 -0.0282 0.2957 0.054 Uiso 1 1 calc R . .
C52 C 1.2444(5) -0.04111(15) 0.2789(6) 0.052(3) Uani 1 1 d G F .
C53 C 1.3083(4) -0.0699(2) 0.2502(6) 0.065(3) Uani 1 1 d G . .
H53A H 1.3803 -0.0655 0.2519 0.078 Uiso 1 1 calc R . .
C54 C 1.2656(5) -0.10535(18) 0.2189(5) 0.056(3) Uani 1 1 d G G .
C55 C 1.1591(5) -0.11194(14) 0.2163(5) 0.048(2) Uani 1 1 d G . .
H55A H 1.1303 -0.1359 0.1951 0.057 Uiso 1 1 calc R . .
C56 C 1.0952(3) -0.08311(17) 0.2450(5) 0.042(2) Uani 1 1 d G . .
C57 C 1.2892(11) -0.0033(4) 0.3157(16) 0.085(5) Uani 1 1 d . . .
C58 C 1.3347(12) -0.1363(4) 0.1827(11) 0.077(4) Uani 1 1 d . . .
C61 C 0.404(3) 0.0575(9) 0.068(2) 0.101(8) Uiso 0.60 1 d P H 1
H61A H 0.3744 0.0316 0.0672 0.121 Uiso 0.60 1 calc PR H 1
H61B H 0.4392 0.0623 0.1371 0.121 Uiso 0.60 1 calc PR H 1
C61' C 0.394(4) 0.0757(14) -0.055(4) 0.105(13) Uiso 0.40 1 d P H 2
H61C H 0.3539 0.0593 -0.1060 0.126 Uiso 0.40 1 calc PR H 2
H61D H 0.4030 0.1008 -0.0854 0.126 Uiso 0.40 1 calc PR H 2
Cl1 Cl 0.5073(15) 0.0568(6) -0.0173(12) 0.365(9) Uani 1 1 d . . .
Cl2 Cl 0.3256(14) 0.0811(4) 0.0508(13) 0.336(8) Uani 1 1 d . . .
O2 O 0.2486(19) 0.1008(8) 0.348(3) 0.141(11) Uani 0.50 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 Ir1 O1 83.6(4) . . ?
C14 Ir1 C3 155.7(4) . . ?
O1 Ir1 C3 120.0(3) . . ?
C14 Ir1 C4 149.7(4) . . ?
O1 Ir1 C4 91.2(3) . . ?
C3 Ir1 C4 36.52(8) . . ?
C14 Ir1 C2 119.3(4) . . ?
O1 Ir1 C2 151.9(3) . . ?
C3 Ir1 C2 36.45(8) . . ?
C4 Ir1 C2 60.81(12) . . ?
C14 Ir1 C5 114.4(4) . . ?
O1 Ir1 C5 96.3(4) . . ?
C3 Ir1 C5 60.81(12) . . ?
C4 Ir1 C5 36.46(9) . . ?
C2 Ir1 C5 60.70(13) . . ?
C14 Ir1 C1 100.5(4) . . ?
O1 Ir1 C1 129.9(4) . . ?
C3 Ir1 C1 60.73(13) . . ?
C4 Ir1 C1 60.74(13) . . ?
C2 Ir1 C1 36.35(9) . . ?
C5 Ir1 C1 36.35(10) . . ?
C14 Ir1 P1 92.6(4) . . ?
O1 Ir1 P1 85.7(4) . . ?
C3 Ir1 P1 94.87(17) . . ?
C4 Ir1 P1 116.78(17) . . ?
C2 Ir1 P1 107.53(19) . . ?
C5 Ir1 P1 153.00(16) . . ?
C1 Ir1 P1 142.93(19) . . ?
C12 P1 C11 102.3(11) . . ?
C12 P1 C13 102.9(11) . . ?
C11 P1 C13 99.8(8) . . ?
C12 P1 Ir1 117.8(7) . . ?
C11 P1 Ir1 121.0(8) . . ?
C13 P1 Ir1 110.2(7) . . ?
C5 C1 C2 108.0 . . ?
C5 C1 C6 126.0 . . ?
C2 C1 C6 126.0 . . ?
C5 C1 Ir1 71.63(19) . . ?
C2 C1 Ir1 71.7(2) . . ?
C6 C1 Ir1 122.40(18) . . ?
C3 C2 C1 108.0 . . ?
C3 C2 C7 126.0 . . ?
C1 C2 C7 126.0 . . ?
C3 C2 Ir1 71.5(2) . . ?
C1 C2 Ir1 72.0(2) . . ?
C7 C2 Ir1 122.22(18) . . ?
C2 C3 C4 108.0 . . ?
C2 C3 C8 126.0 . . ?
C4 C3 C8 126.0 . . ?
C2 C3 Ir1 72.1(2) . . ?
C4 C3 Ir1 71.7(2) . . ?
C8 C3 Ir1 121.9(2) . . ?
C3 C4 C5 108.0 . . ?
C3 C4 C9 126.0 . . ?
C5 C4 C9 126.0 . . ?
C3 C4 Ir1 71.8(2) . . ?
C5 C4 Ir1 72.1(2) . . ?
C9 C4 Ir1 121.89(19) . . ?
C1 C5 C4 108.0 . . ?
C1 C5 C10 126.0 . . ?
C4 C5 C10 126.0 . . ?
C1 C5 Ir1 72.0(2) . . ?
C4 C5 Ir1 71.5(2) . . ?
C10 C5 Ir1 122.19(18) . . ?
F1 C14 C15 104.5(10) . . ?
F1 C14 C16 101.7(10) . . ?
C15 C14 C16 109.5(11) . . ?
F1 C14 Ir1 109.1(7) . . ?
C15 C14 Ir1 116.7(8) . . ?
C16 C14 Ir1 113.8(8) . . ?
F4 C15 F2 106.8(11) . . ?
F4 C15 F3 105.7(11) . . ?
F2 C15 F3 105.5(11) . . ?
F4 C15 C14 111.4(11) . . ?
F2 C15 C14 115.5(11) . . ?
F3 C15 C14 111.2(11) . . ?
F6 C16 F5 111.3(15) . . ?
F6 C16 F7 109.5(15) . . ?
F5 C16 F7 105.6(12) . . ?
F6 C16 C14 109.7(11) . . ?
F5 C16 C14 110.5(13) . . ?
F7 C16 C14 110.2(13) . . ?
C56 B1 C36 104.2(6) . . ?
C56 B1 C46 114.7(7) . . ?
C36 B1 C46 113.0(7) . . ?
C56 B1 C26 112.6(7) . . ?
C36 B1 C26 110.3(7) . . ?
C46 B1 C26 102.2(6) . . ?
C48 F45' F46' 49.9(18) . . ?
C48 F46' F45' 53(2) . . ?
C22 C21 C26 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 C27 120.2(7) . . ?
C21 C22 C27 119.8(7) . . ?
C22 C23 C24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 C28 119.5(7) . . ?
C23 C24 C28 120.5(7) . . ?
C24 C25 C26 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 B1 120.3(5) . . ?
C21 C26 B1 119.4(5) . . ?
F23 C27 F21 104.2(13) . . ?
F23 C27 F22 111.3(12) . . ?
F21 C27 F22 101.8(13) . . ?
F23 C27 C22 114.1(12) . . ?
F21 C27 C22 114.4(11) . . ?
F22 C27 C22 110.3(11) . . ?
F26' C28 F25' 100(4) . . ?
F26' C28 F24 129(2) . . ?
F25' C28 F24 60(4) . . ?
F26' C28 F26 48(2) . . ?
F25' C28 F26 134(4) . . ?
F24 C28 F26 110(2) . . ?
F26' C28 F24' 118(4) . . ?
F25' C28 F24' 96(5) . . ?
F24 C28 F24' 37(4) . . ?
F26 C28 F24' 79(4) . . ?
F26' C28 F25 58(3) . . ?
F25' C28 F25 48(4) . . ?
F24 C28 F25 105(3) . . ?
F26 C28 F25 105(3) . . ?
F24' C28 F25 134(4) . . ?
F26' C28 C24 118.2(18) . . ?
F25' C28 C24 111(4) . . ?
F24 C28 C24 113.2(16) . . ?
F26 C28 C24 113.3(15) . . ?
F24' C28 C24 110(3) . . ?
F25 C28 C24 109.4(14) . . ?
C32 C31 C36 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 C37 120.8(7) . . ?
C31 C32 C37 119.0(7) . . ?
C32 C33 C34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 C38 118.6(6) . . ?
C33 C34 C38 121.4(6) . . ?
C34 C35 C36 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 B1 122.6(5) . . ?
C31 C36 B1 117.2(5) . . ?
F32 C37 F33 109(3) . . ?
F32 C37 F32' 30(4) . . ?
F33 C37 F32' 82(3) . . ?
F32 C37 F31' 71(3) . . ?
F33 C37 F31' 126(3) . . ?
F32' C37 F31' 98(4) . . ?
F32 C37 F31 112(3) . . ?
F33 C37 F31 97(2) . . ?
F32' C37 F31 132(2) . . ?
F31' C37 F31 44(3) . . ?
F32 C37 F33' 128(3) . . ?
F33 C37 F33' 23(3) . . ?
F32' C37 F33' 104(3) . . ?
F31' C37 F33' 116(4) . . ?
F31 C37 F33' 78(4) . . ?
F32 C37 C32 114.0(17) . . ?
F33 C37 C32 114.7(15) . . ?
F32' C37 C32 115.7(19) . . ?
F31' C37 C32 113(2) . . ?
F31 C37 C32 108.1(13) . . ?
F33' C37 C32 109(3) . . ?
F36' C38 F35 106(3) . . ?
F36' C38 F34 88(3) . . ?
F35 C38 F34 112(2) . . ?
F36' C38 F35' 93(4) . . ?
F35 C38 F35' 15(3) . . ?
F34 C38 F35' 121(3) . . ?
F36' C38 F34' 110(3) . . ?
F35 C38 F34' 94(2) . . ?
F34 C38 F34' 25.1(19) . . ?
F35' C38 F34' 107(2) . . ?
F36' C38 F36 10(3) . . ?
F35 C38 F36 112(2) . . ?
F34 C38 F36 93(2) . . ?
F35' C38 F36 98(2) . . ?
F34' C38 F36 117(2) . . ?
F36' C38 C34 118(2) . . ?
F35 C38 C34 112.7(16) . . ?
F34 C38 C34 117.2(18) . . ?
F35' C38 C34 114(2) . . ?
F34' C38 C34 112.9(15) . . ?
F36 C38 C34 108.3(17) . . ?
C42 C41 C46 120.0 . . ?
C41 C42 C43 120.0 . . ?
C41 C42 C47 121.2(9) . . ?
C43 C42 C47 118.8(9) . . ?
C44 C43 C42 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 C48 120.0(7) . . ?
C45 C44 C48 120.0(7) . . ?
C46 C45 C44 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 B1 119.3(6) . . ?
C41 C46 B1 120.7(6) . . ?
F43 C47 F42 109(3) . . ?
F43 C47 F41' 51(4) . . ?
F42 C47 F41' 122(3) . . ?
F43 C47 F42' 127(3) . . ?
F42 C47 F42' 24(4) . . ?
F41' C47 F42' 118(3) . . ?
F43 C47 F43' 54(4) . . ?
F42 C47 F43' 77(3) . . ?
F41' C47 F43' 105(3) . . ?
F42' C47 F43' 101(3) . . ?
F43 C47 F41 97(5) . . ?
F42 C47 F41 99(4) . . ?
F41' C47 F41 48(2) . . ?
F42' C47 F41 82(3) . . ?
F43' C47 F41 146(2) . . ?
F43 C47 C42 123(2) . . ?
F42 C47 C42 119(3) . . ?
F41' C47 C42 114.8(17) . . ?
F42' C47 C42 109(2) . . ?
F43' C47 C42 108(2) . . ?
F41 C47 C42 103.5(18) . . ?
F44 C48 F44' 31(4) . . ?
F44 C48 F46' 130(3) . . ?
F44' C48 F46' 116(4) . . ?
F44 C48 F46 113(2) . . ?
F44' C48 F46 84(3) . . ?
F46' C48 F46 46(3) . . ?
F44 C48 F45 111(2) . . ?
F44' C48 F45 127(2) . . ?
F46' C48 F45 50(3) . . ?
F46 C48 F45 94.8(19) . . ?
F44 C48 F45' 85(2) . . ?
F44' C48 F45' 108(3) . . ?
F46' C48 F45' 77(3) . . ?
F46 C48 F45' 118(2) . . ?
F45 C48 F45' 29.3(13) . . ?
F44 C48 C44 114.0(18) . . ?
F44' C48 C44 117(2) . . ?
F46' C48 C44 116(2) . . ?
F46 C48 C44 109.5(11) . . ?
F45 C48 C44 112.9(13) . . ?
F45' C48 C44 115.6(17) . . ?
C52 C51 C56 120.0 . . ?
C51 C52 C53 120.0 . . ?
C51 C52 C57 119.2(8) . . ?
C53 C52 C57 120.8(8) . . ?
C52 C53 C54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 C58 119.9(7) . . ?
C53 C54 C58 120.0(8) . . ?
C54 C55 C56 120.0 . . ?
C55 C56 C51 120.0 . . ?
C55 C56 B1 119.4(5) . . ?
C51 C56 B1 120.5(5) . . ?
F52' C57 F53 124(3) . . ?
F52' C57 F51 63(5) . . ?
F53 C57 F51 111(3) . . ?
F52' C57 F52 38(5) . . ?
F53 C57 F52 107(3) . . ?
F51 C57 F52 100(2) . . ?
F52' C57 F53' 116(3) . . ?
F53 C57 F53' 24(4) . . ?
F51 C57 F53' 130(2) . . ?
F52 C57 F53' 88(2) . . ?
F52' C57 F51' 102(6) . . ?
F53 C57 F51' 66(3) . . ?
F51 C57 F51' 47(2) . . ?
F52 C57 F51' 129(3) . . ?
F53' C57 F51' 90(2) . . ?
F52' C57 C52 119(2) . . ?
F53 C57 C52 117(2) . . ?
F51 C57 C52 105.6(16) . . ?
F52 C57 C52 115.7(15) . . ?
F53' C57 C52 114.4(19) . . ?
F51' C57 C52 111(2) . . ?
F55 C58 F56' 134.4(17) . . ?
F55 C58 F56 108.1(18) . . ?
F56' C58 F56 37.3(11) . . ?
F55 C58 F54 109.8(18) . . ?
F56' C58 F54 72.3(17) . . ?
F56 C58 F54 107(2) . . ?
F55 C58 F55' 28.7(11) . . ?
F56' C58 F55' 113.2(17) . . ?
F56 C58 F55' 80.8(17) . . ?
F54 C58 F55' 127.8(19) . . ?
F55 C58 F54' 81.2(14) . . ?
F56' C58 F54' 101.3(16) . . ?
F56 C58 F54' 129.6(18) . . ?
F54 C58 F54' 31.3(13) . . ?
F55' C58 F54' 105.3(15) . . ?
F55 C58 C54 109.0(14) . . ?
F56' C58 C54 112.2(13) . . ?
F56 C58 C54 112.2(14) . . ?
F54 C58 C54 111.0(17) . . ?
F55' C58 C54 113.2(15) . . ?
F54' C58 C54 110.7(12) . . ?
Cl2 C61 Cl1 121(2) . . ?
Cl1 C61' Cl2 110(3) . . ?
C61' Cl1 C61 59(2) . . ?
C61 Cl2 C61' 66(2) . . ?
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 2.160(11) . ?
Ir1 O1 2.258(9) . ?
Ir1 C3 2.266(6) . ?
Ir1 C4 2.266(6) . ?
Ir1 C2 2.274(6) . ?
Ir1 C5 2.273(6) . ?
Ir1 C1 2.278(6) . ?
Ir1 P1 2.363(4) . ?
P1 C12 1.79(2) . ?
P1 C11 1.812(18) . ?
P1 C13 1.827(15) . ?
F1 C14 1.456(14) . ?
F2 C15 1.339(14) . ?
F3 C15 1.343(16) . ?
F4 C15 1.312(15) . ?
F5 C16 1.306(16) . ?
F6 C16 1.295(19) . ?
F7 C16 1.334(15) . ?
C1 C5 1.4200 . ?
C1 C2 1.4200 . ?
C1 C6 1.5095 . ?
C2 C3 1.4200 . ?
C2 C7 1.5095 . ?
C3 C4 1.4200 . ?
C3 C8 1.5095 . ?
C4 C5 1.4200 . ?
C4 C9 1.5095 . ?
C5 C10 1.5095 . ?
C14 C15 1.521(16) . ?
C14 C16 1.58(2) . ?
B1 C56 1.662(12) . ?
B1 C36 1.695(11) . ?
B1 C46 1.701(10) . ?
B1 C26 1.712(10) . ?
F21 C27 1.332(18) . ?
F22 C27 1.340(17) . ?
F23 C27 1.321(15) . ?
F24 C28 1.29(3) . ?
F25 C28 1.35(3) . ?
F26 C28 1.33(2) . ?
F24' C28 1.34(3) . ?
F25' C28 1.19(8) . ?
F26' C28 1.14(3) . ?
F31 C37 1.33(2) . ?
F32 C37 1.22(3) . ?
F33 C37 1.26(3) . ?
F31' C37 1.30(3) . ?
F32' C37 1.28(4) . ?
F33' C37 1.34(6) . ?
F34 C38 1.28(3) . ?
F35 C38 1.25(3) . ?
F36 C38 1.47(4) . ?
F34' C38 1.43(3) . ?
F35' C38 1.40(4) . ?
F36' C38 1.17(5) . ?
F41 C47 1.50(5) . ?
F42 C47 1.21(3) . ?
F43 C47 1.20(3) . ?
F41' C47 1.23(3) . ?
F42' C47 1.33(4) . ?
F43' C47 1.40(4) . ?
F44 C48 1.24(2) . ?
F45 C48 1.35(3) . ?
F46 C48 1.33(2) . ?
F44' C48 1.24(3) . ?
F45' C48 1.37(3) . ?
F45' F46' 1.66(6) . ?
F46' C48 1.30(3) . ?
F51 C57 1.30(3) . ?
F52 C57 1.34(3) . ?
F53 C57 1.19(4) . ?
F51' C57 1.42(4) . ?
F52' C57 1.14(3) . ?
F53' C57 1.40(3) . ?
F54 C58 1.37(3) . ?
F55 C58 1.29(2) . ?
F56 C58 1.31(2) . ?
F54' C58 1.39(2) . ?
F55' C58 1.36(2) . ?
F56' C58 1.30(2) . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C22 C27 1.500(14) . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C24 C28 1.512(18) . ?
C25 C26 1.3900 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C32 C37 1.519(12) . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C34 C38 1.474(13) . ?
C35 C36 1.3900 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C42 C47 1.501(18) . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C44 C48 1.499(14) . ?
C45 C46 1.3900 . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C52 C53 1.3900 . ?
C52 C57 1.492(14) . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C54 C58 1.525(15) . ?
C55 C56 1.3900 . ?
C61 Cl2 1.30(3) . ?
C61 Cl1 1.88(3) . ?
C61' Cl1 1.61(5) . ?
C61' Cl2 1.78(5) . ?
