#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/34/4103487.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_4103487
loop_
_publ_author_name
'James D. Blakemore'
'Nathan D. Schley'
'David Balcells'
'Jonathan F. Hull'
'Gerard W. Olack'
'Christopher D. Incarvito'
'Odile Eisenstein'
'Gary W. Brudvig'
'Robert H. Crabtree'
_publ_contact_author_address
;
     Department of Chemistry
     Yale University
     225 Prospect St
     PO Box 208107
     New Haven, CT 06520-8107
     USA
;
_publ_contact_author_email       robert.crabtree@yale.edu
_publ_contact_author_fax         '+203 432 6144'
_publ_contact_author_name        'Dr. Robert H Crabtree'
_publ_contact_author_phone       '+203 432 3925'
_publ_section_title
;
 Half-Sandwich Iridium Complexes for Homogeneous Water-Oxidation Catalysis
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16017
_journal_page_last               16029
_journal_paper_doi               10.1021/ja104775j
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C7 H11 I2 Ir O S '
_chemical_formula_sum            'C7 H11 I2 Ir O S'
_chemical_formula_weight         589.25
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.516(5)
_cell_length_b                   12.003(5)
_cell_length_c                   7.566(3)
_cell_measurement_reflns_used    5797
_cell_measurement_temperature    223.1
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      3.2
_cell_volume                     1136.6(8)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 6.85
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7710
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    17.354
_exptl_absorpt_correction_T_max  0.125
_exptl_absorpt_correction_T_min  0.079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    3.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1040.00
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.59
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1082 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.015(5)
_refine_ls_extinction_coef       0.00209(10)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     111
_refine_ls_number_reflns         2478
_refine_ls_R_factor_gt           0.0201
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0102P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0400
_reflns_number_gt                2330
_reflns_number_total             2478
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja104775j_si_002_2.cif
_cod_data_source_block           CpIrI2(DMSO)
_cod_original_cell_volume        1136.6(7)
_cod_original_formula_sum        'C7 H11 I2 Ir O S '
_cod_database_code               4103487
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2+Z
3 1/2+X,1/2-Y,+Z
4 -X,-Y,1/2+Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ir(1) Ir 0.694036(16) 0.545433(15) 0.66453(3) 0.01991(6) Uani 1.00 1 d .
I(1) I 0.74755(4) 0.51442(4) 0.99899(7) 0.03182(11) Uani 1.00 1 d .
I(2) I 0.63694(4) 0.33477(3) 0.62396(7) 0.03843(14) Uani 1.00 1 d .
S(1) S 0.85901(13) 0.50188(14) 0.5754(2) 0.0260(3) Uani 1.00 1 d .
O(1) O 0.8725(3) 0.4891(4) 0.3885(6) 0.0423(12) Uani 1.00 1 d .
C(1) C 0.5396(6) 0.6065(7) 0.5919(18) 0.073(3) Uani 1.00 1 d .
C(2) C 0.6079(8) 0.6205(6) 0.4508(11) 0.060(2) Uani 1.00 1 d .
C(3) C 0.6868(6) 0.6921(7) 0.5098(13) 0.056(2) Uani 1.00 1 d .
C(4) C 0.6675(6) 0.7191(5) 0.6816(14) 0.053(2) Uani 1.00 1 d .
C(5) C 0.5761(7) 0.6674(7) 0.7331(11) 0.064(2) Uani 1.00 1 d .
C(6) C 0.9448(4) 0.6084(5) 0.6447(11) 0.0408(16) Uani 1.00 1 d .
C(7) C 0.9193(4) 0.3874(5) 0.6815(10) 0.0375(15) Uani 1.00 1 d .
H(1) H 0.4778 0.5621 0.5915 0.088 Uiso 1.00 1 c R
H(2) H 0.6020 0.5883 0.3380 0.072 Uiso 1.00 1 c R
H(3) H 0.7446 0.7180 0.4420 0.067 Uiso 1.00 1 c R
H(4) H 0.7101 0.7656 0.7525 0.064 Uiso 1.00 1 c R
H(5) H 0.5437 0.6724 0.8449 0.076 Uiso 1.00 1 c R
H(6) H 0.9499 0.6645 0.5528 0.049 Uiso 1.00 1 c R
H(7) H 1.0151 0.5777 0.6679 0.049 Uiso 1.00 1 c R
H(8) H 0.9169 0.6421 0.7517 0.049 Uiso 1.00 1 c R
H(9) H 0.9583 0.4132 0.7845 0.045 Uiso 1.00 1 c R
H(10) H 0.9683 0.3511 0.6005 0.045 Uiso 1.00 1 c R
H(11) H 0.8646 0.3350 0.7179 0.045 Uiso 1.00 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ir Ir -1.444 7.990
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
I I -0.474 1.812
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 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_publ_flag
I(1) Ir(1) I(2) 92.574(16) yes
I(1) Ir(1) S(1) 91.26(4) yes
I(1) Ir(1) C(1) 121.5(3) yes
I(1) Ir(1) C(2) 155.4(2) yes
I(1) Ir(1) C(3) 131.1(2) yes
I(1) Ir(1) C(4) 96.9(2) yes
I(1) Ir(1) C(5) 92.2(2) yes
I(2) Ir(1) S(1) 89.48(4) yes
I(2) Ir(1) C(1) 93.1(2) yes
I(2) Ir(1) C(2) 100.3(2) yes
I(2) Ir(1) C(3) 136.0(2) yes
I(2) Ir(1) C(4) 155.1(2) yes
I(2) Ir(1) C(5) 119.7(2) yes
S(1) Ir(1) C(1) 146.9(3) yes
S(1) Ir(1) C(2) 109.6(2) yes
S(1) Ir(1) C(3) 93.8(2) yes
S(1) Ir(1) C(4) 113.2(2) yes
S(1) Ir(1) C(5) 150.4(2) yes
C(1) Ir(1) C(2) 37.5(4) yes
C(1) Ir(1) C(3) 62.2(3) yes
C(1) Ir(1) C(4) 62.4(3) yes
C(1) Ir(1) C(5) 37.4(4) yes
C(2) Ir(1) C(3) 37.9(3) yes
C(2) Ir(1) C(4) 63.4(3) yes
C(2) Ir(1) C(5) 63.2(3) yes
C(3) Ir(1) C(4) 37.5(3) yes
C(3) Ir(1) C(5) 62.4(3) yes
C(4) Ir(1) C(5) 37.2(3) yes
Ir(1) S(1) O(1) 115.6(2) yes
Ir(1) S(1) C(6) 107.8(2) yes
Ir(1) S(1) C(7) 116.2(2) yes
O(1) S(1) C(6) 107.6(3) yes
O(1) S(1) C(7) 108.4(3) yes
C(6) S(1) C(7) 99.8(3) yes
Ir(1) C(1) C(2) 71.4(5) yes
Ir(1) C(1) C(5) 71.5(5) yes
C(2) C(1) C(5) 109.4(7) yes
Ir(1) C(2) C(1) 71.1(5) yes
Ir(1) C(2) C(3) 70.0(5) yes
C(1) C(2) C(3) 105.6(8) yes
Ir(1) C(3) C(2) 72.1(5) yes
Ir(1) C(3) C(4) 71.2(5) yes
C(2) C(3) C(4) 109.2(7) yes
Ir(1) C(4) C(3) 71.3(4) yes
Ir(1) C(4) C(5) 72.5(4) yes
C(3) C(4) C(5) 108.3(7) yes
Ir(1) C(5) C(1) 71.1(5) yes
Ir(1) C(5) C(4) 70.3(5) yes
C(1) C(5) C(4) 107.5(8) yes
Ir(1) C(1) H(1) 123.4 no
C(2) C(1) H(1) 125.3 no
C(5) C(1) H(1) 125.3 no
Ir(1) C(2) H(2) 123.4 no
C(1) C(2) H(2) 127.2 no
C(3) C(2) H(2) 127.2 no
Ir(1) C(3) H(3) 123.0 no
C(2) C(3) H(3) 125.4 no
C(4) C(3) H(3) 125.4 no
Ir(1) C(4) H(4) 122.1 no
C(3) C(4) H(4) 125.8 no
C(5) C(4) H(4) 125.9 no
Ir(1) C(5) H(5) 123.9 no
C(1) C(5) H(5) 126.3 no
C(4) C(5) H(5) 126.3 no
S(1) C(6) H(6) 109.5 no
S(1) C(6) H(7) 109.5 no
S(1) C(6) H(8) 109.5 no
H(6) C(6) H(7) 109.5 no
H(6) C(6) H(8) 109.5 no
H(7) C(6) H(8) 109.5 no
S(1) C(7) H(9) 109.5 no
S(1) C(7) H(10) 109.5 no
S(1) C(7) H(11) 109.5 no
H(9) C(7) H(10) 109.5 no
H(9) C(7) H(11) 109.5 no
H(10) C(7) H(11) 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ir(1) I(1) 2.6441(5) yes
Ir(1) I(2) 2.6455(4) yes
Ir(1) S(1) 2.2342(16) yes
Ir(1) C(1) 2.139(8) yes
Ir(1) C(2) 2.143(8) yes
Ir(1) C(3) 2.116(9) yes
Ir(1) C(4) 2.115(6) yes
Ir(1) C(5) 2.143(9) yes
S(1) O(1) 1.432(5) yes
S(1) C(6) 1.750(6) yes
S(1) C(7) 1.761(6) yes
C(1) C(2) 1.377(15) yes
C(1) C(5) 1.373(15) yes
C(2) C(3) 1.383(12) yes
C(3) C(4) 1.362(14) yes
C(4) C(5) 1.359(12) yes
C(1) H(1) 0.940 no
C(2) H(2) 0.940 no
C(3) H(3) 0.940 no
C(4) H(4) 0.940 no
C(5) H(5) 0.940 no
C(6) H(6) 0.970 no
C(6) H(7) 0.970 no
C(6) H(8) 0.970 no
C(7) H(9) 0.970 no
C(7) H(10) 0.970 no
C(7) H(11) 0.970 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
I(1) O(1) 3.350(4) 1_556
O(1) I(1) 3.350(4) 1_554
O(1) C(6) 3.163(8) 4_764
O(1) C(7) 3.382(8) 4_764
C(4) C(6) 3.483(9) 3_465
C(5) C(6) 3.223(11) 3_465
C(6) O(1) 3.163(8) 4_765
C(6) C(4) 3.483(9) 3_565
C(6) C(5) 3.223(11) 3_565
C(7) O(1) 3.382(8) 4_765
I(1) H(1) 3.047 4_665
I(1) H(2) 3.268 1_556
I(1) H(3) 3.586 2_645
I(1) H(4) 3.588 2_645
I(1) H(7) 3.418 4_765
I(2) H(2) 3.524 4_665
I(2) H(3) 3.155 2_645
I(2) H(4) 3.500 2_644
I(2) H(5) 3.095 4_664
I(2) H(10) 3.077 3_455
S(1) H(7) 3.592 4_764
S(1) H(9) 3.334 4_764
O(1) H(4) 3.053 2_644
O(1) H(7) 2.326 4_764
O(1) H(8) 3.241 4_764
O(1) H(9) 2.546 4_764
O(1) H(10) 3.521 4_764
C(1) H(2) 3.475 4_665
C(1) H(6) 2.984 3_465
C(1) H(8) 3.596 3_465
C(2) H(6) 3.341 3_465
C(2) H(11) 3.138 2_654
C(3) H(6) 3.443 3_465
C(3) H(11) 2.869 2_654
C(4) H(6) 3.212 3_465
C(4) H(7) 3.097 3_465
C(4) H(8) 3.592 3_465
C(5) H(6) 2.902 3_465
C(5) H(7) 3.191 3_465
C(5) H(8) 3.036 3_465
C(5) H(10) 3.591 2_655
C(6) H(5) 3.278 3_565
C(6) H(9) 2.994 4_764
C(7) H(3) 3.498 2_645
C(7) H(6) 3.311 4_765
H(1) I(1) 3.047 4_664
H(1) H(2) 2.781 4_665
H(1) H(5) 3.388 4_664
H(1) H(6) 3.313 3_465
H(2) I(1) 3.268 1_554
H(2) I(2) 3.524 4_664
H(2) C(1) 3.475 4_664
H(2) H(1) 2.781 4_664
H(2) H(11) 3.126 2_654
H(3) I(1) 3.586 2_654
H(3) I(2) 3.155 2_654
H(3) C(7) 3.498 2_654
H(3) H(11) 2.592 2_654
H(4) I(1) 3.588 2_654
H(4) I(2) 3.500 2_655
H(4) O(1) 3.053 2_655
H(4) H(7) 3.147 3_465
H(5) I(2) 3.095 4_665
H(5) C(6) 3.278 3_465
H(5) H(1) 3.388 4_665
H(5) H(6) 3.177 3_465
H(5) H(7) 3.303 3_465
H(5) H(8) 2.824 3_465
H(5) H(10) 2.892 2_655
H(6) C(1) 2.984 3_565
H(6) C(2) 3.341 3_565
H(6) C(3) 3.443 3_565
H(6) C(4) 3.212 3_565
H(6) C(5) 2.902 3_565
H(6) C(7) 3.311 4_764
H(6) H(1) 3.313 3_565
H(6) H(5) 3.177 3_565
H(6) H(9) 2.512 4_764
H(6) H(10) 3.577 4_764
H(6) H(11) 3.437 4_764
H(7) I(1) 3.418 4_764
H(7) S(1) 3.592 4_765
H(7) O(1) 2.326 4_765
H(7) C(4) 3.097 3_565
H(7) C(5) 3.191 3_565
H(7) H(4) 3.147 3_565
H(7) H(5) 3.303 3_565
H(7) H(9) 2.922 4_764
H(7) H(10) 3.389 4_765
H(8) O(1) 3.241 4_765
H(8) C(1) 3.596 3_565
H(8) C(4) 3.592 3_565
H(8) C(5) 3.036 3_565
H(8) H(5) 2.824 3_565
H(8) H(10) 3.007 4_765
H(9) S(1) 3.334 4_765
H(9) O(1) 2.546 4_765
H(9) C(6) 2.994 4_765
H(9) H(6) 2.512 4_765
H(9) H(7) 2.922 4_765
H(10) I(2) 3.077 3_555
H(10) O(1) 3.521 4_765
H(10) C(5) 3.591 2_644
H(10) H(5) 2.892 2_644
H(10) H(6) 3.577 4_765
H(10) H(7) 3.389 4_764
H(10) H(8) 3.007 4_764
H(11) C(2) 3.138 2_645
H(11) C(3) 2.869 2_645
H(11) H(2) 3.126 2_645
H(11) H(3) 2.592 2_645
H(11) H(6) 3.437 4_765
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
I(1) Ir(1) S(1) O(1) 171.0(2)
I(1) Ir(1) S(1) C(6) -68.7(2)
I(1) Ir(1) S(1) C(7) 42.2(2)
I(1) Ir(1) C(1) C(2) 162.2(4)
I(1) Ir(1) C(1) C(5) 43.3(6)
I(1) Ir(1) C(2) C(1) -38.8(8)
I(1) Ir(1) C(2) C(3) 76.5(8)
I(1) Ir(1) C(3) C(2) -147.5(4)
I(1) Ir(1) C(3) C(4) -29.1(5)
I(1) Ir(1) C(4) C(3) 158.4(4)
I(1) Ir(1) C(4) C(5) -84.6(5)
I(1) Ir(1) C(5) C(1) -144.2(5)
I(1) Ir(1) C(5) C(4) 98.5(5)
I(2) Ir(1) S(1) O(1) 78.4(2)
I(2) Ir(1) S(1) C(6) -161.3(2)
I(2) Ir(1) S(1) C(7) -50.3(2)
I(2) Ir(1) C(1) C(2) -102.9(4)
I(2) Ir(1) C(1) C(5) 138.2(5)
I(2) Ir(1) C(2) C(1) 81.6(5)
I(2) Ir(1) C(2) C(3) -163.2(4)
I(2) Ir(1) C(3) C(2) 24.2(6)
I(2) Ir(1) C(3) C(4) 142.6(4)
I(2) Ir(1) C(4) C(3) -90.1(7)
I(2) Ir(1) C(4) C(5) 27.0(10)
I(2) Ir(1) C(5) C(1) -49.9(6)
I(2) Ir(1) C(5) C(4) -167.3(5)
S(1) Ir(1) C(1) C(2) -9.1(7)
S(1) Ir(1) C(1) C(5) -128.0(6)
C(1) Ir(1) S(1) O(1) -16.4(5)
C(1) Ir(1) S(1) C(6) 103.9(5)
C(1) Ir(1) S(1) C(7) -145.2(4)
S(1) Ir(1) C(2) C(1) 174.7(4)
S(1) Ir(1) C(2) C(3) -70.0(5)
C(2) Ir(1) S(1) O(1) -22.3(3)
C(2) Ir(1) S(1) C(6) 98.0(3)
C(2) Ir(1) S(1) C(7) -151.1(3)
S(1) Ir(1) C(3) C(2) 117.5(5)
S(1) Ir(1) C(3) C(4) -124.1(4)
C(3) Ir(1) S(1) O(1) -57.7(3)
C(3) Ir(1) S(1) C(6) 62.6(3)
C(3) Ir(1) S(1) C(7) 173.6(3)
S(1) Ir(1) C(4) C(3) 64.0(5)
S(1) Ir(1) C(4) C(5) -179.0(4)
C(4) Ir(1) S(1) O(1) -91.0(4)
C(4) Ir(1) S(1) C(6) 29.4(4)
C(4) Ir(1) S(1) C(7) 140.3(4)
S(1) Ir(1) C(5) C(1) 119.3(6)
S(1) Ir(1) C(5) C(4) 2.0(8)
C(5) Ir(1) S(1) O(1) -92.3(5)
C(5) Ir(1) S(1) C(6) 28.1(5)
C(5) Ir(1) S(1) C(7) 139.0(5)
C(1) Ir(1) C(2) C(3) 115.3(7)
C(2) Ir(1) C(1) C(5) -118.8(7)
C(1) Ir(1) C(3) C(2) -38.5(5)
C(1) Ir(1) C(3) C(4) 79.9(5)
C(3) Ir(1) C(1) C(2) 38.9(5)
C(3) Ir(1) C(1) C(5) -80.0(5)
C(1) Ir(1) C(4) C(3) -79.5(6)
C(1) Ir(1) C(4) C(5) 37.5(6)
C(4) Ir(1) C(1) C(2) 81.5(5)
C(4) Ir(1) C(1) C(5) -37.3(5)
C(1) Ir(1) C(5) C(4) -117.4(8)
C(5) Ir(1) C(1) C(2) 118.8(7)
C(2) Ir(1) C(3) C(4) 118.4(7)
C(3) Ir(1) C(2) C(1) -115.3(7)
C(2) Ir(1) C(4) C(3) -37.2(5)
C(2) Ir(1) C(4) C(5) 79.9(6)
C(4) Ir(1) C(2) C(1) -78.5(5)
C(4) Ir(1) C(2) C(3) 36.8(5)
C(2) Ir(1) C(5) C(1) 36.7(5)
C(2) Ir(1) C(5) C(4) -80.6(6)
C(5) Ir(1) C(2) C(1) -36.6(5)
C(5) Ir(1) C(2) C(3) 78.7(5)
C(3) Ir(1) C(4) C(5) 117.0(7)
C(4) Ir(1) C(3) C(2) -118.4(7)
C(3) Ir(1) C(5) C(1) 79.6(6)
C(3) Ir(1) C(5) C(4) -37.8(5)
C(5) Ir(1) C(3) C(2) -81.0(5)
C(5) Ir(1) C(3) C(4) 37.5(5)
C(4) Ir(1) C(5) C(1) 117.4(8)
C(5) Ir(1) C(4) C(3) -117.0(7)
Ir(1) C(1) C(2) C(3) -61.9(6)
Ir(1) C(1) C(5) C(4) 61.2(6)
C(2) C(1) C(5) Ir(1) -61.7(6)
C(2) C(1) C(5) C(4) -0.4(10)
C(5) C(1) C(2) Ir(1) 61.7(6)
C(5) C(1) C(2) C(3) -0.2(7)
Ir(1) C(2) C(3) C(4) -61.9(6)
C(1) C(2) C(3) Ir(1) 62.6(6)
C(1) C(2) C(3) C(4) 0.8(9)
Ir(1) C(3) C(4) C(5) -63.5(5)
C(2) C(3) C(4) Ir(1) 62.4(6)
C(2) C(3) C(4) C(5) -1.1(9)
Ir(1) C(4) C(5) C(1) -61.8(6)
C(3) C(4) C(5) Ir(1) 62.7(5)
C(3) C(4) C(5) C(1) 0.9(10)
