#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/31/2213186.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2213186
loop_
_publ_author_name
'Michael Scharwitz'
'Tobias van Almsick'
'William S. Sheldrick'
_publ_section_title
;Chlorido(ethylenediamine-κ²N)(η⁵-pentamethylcyclopentadienyl)iridium(III)
 trifluoromethanesulfonate
;
_journal_coeditor_code           BT2350
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1469
_journal_page_last               m1470
_journal_paper_doi               10.1107/S1600536807019575
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ir (C10 H15) Cl (C2 H8 N2)] (C F3 O3 S1)'
_chemical_formula_moiety         'C12 H23 Cl Ir N2 +, C F3 O3 S -'
_chemical_formula_sum            'C13 H23 Cl F3 Ir N2 O3 S'
_chemical_formula_weight         572.04
_chemical_name_systematic
;Chlorido(ethylenediamine-κ²N)(η⁵-pentamethylcyclopentadienyl)iridium(III)
trifluoromethanesulfonate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.400(5)
_cell_length_b                   8.5728(16)
_cell_length_c                   14.202(5)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      12.650
_cell_measurement_theta_min      3.522
_cell_volume                     1875.0(10)
_computing_cell_refinement       R3m/V
_computing_data_collection       'R3m/V (Siemens, 1989)'
_computing_data_reduction        'XDISK (Siemens, 1989)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1995)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Siemens P4 four-circle'
_diffrn_measurement_method       ω
_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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2309
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.417
_exptl_absorpt_correction_T_max  0.308
_exptl_absorpt_correction_T_min  0.211
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XPREP; Sheldrick, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.027
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.926
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1743
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0415P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0794
_reflns_number_gt                1308
_reflns_number_total             1743
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt2350.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1874.9(10)
_cod_original_sg_symbol_Hall     '-P 2ac 2n '
_cod_database_code               2213186
_cod_database_fobs_code          2213186
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Ir Ir1 0.40783(2) 0.2500 0.10854(3) 0.03035(15) Uani d S 1
Cl Cl1 0.4968(2) 0.2500 -0.0318(2) 0.0512(8) Uani d S 1
N N1 0.5019(3) 0.0926(8) 0.1612(4) 0.0391(16) Uani d PD 0.50
H H1 0.4808 0.0464 0.2133 0.047 Uiso calc PR 0.50
H H2 0.5112 0.0177 0.1179 0.047 Uiso calc PR 0.50
C C2 0.5844(9) 0.166(3) 0.1841(14) 0.054(5) Uani d PD 0.50
H H21 0.6193 0.1805 0.1279 0.065 Uiso calc PR 0.50
H H22 0.6168 0.1034 0.2287 0.065 Uiso calc PR 0.50
C C3 0.5607(14) 0.321(3) 0.2265(13) 0.068(8) Uani d PD 0.50
H H31 0.5318 0.3051 0.2864 0.081 Uiso calc PR 0.50
H H32 0.6128 0.3818 0.2377 0.081 Uiso calc PR 0.50
N N1' 0.5019(3) 0.0926(8) 0.1612(4) 0.0391(16) Uani d P 0.50
H H1' 0.4756 0.0139 0.1920 0.047 Uiso calc PR 0.50
H H2' 0.5328 0.0520 0.1133 0.047 Uiso calc PR 0.50
C C11 0.2866(5) 0.1665(10) 0.0516(5) 0.053(2) Uani d . 1
C C111 0.2773(7) 0.0629(15) -0.0350(6) 0.106(4) Uani d . 1
H H111 0.2170 0.0526 -0.0509 0.159 Uiso calc R 1
H H112 0.3012 -0.0382 -0.0219 0.159 Uiso calc R 1
H H113 0.3080 0.1090 -0.0869 0.159 Uiso calc R 1
C C12 0.2946(5) 0.1144(9) 0.1460(6) 0.0400(19) Uani d . 1
C C121 0.2943(6) -0.0504(9) 0.1767(7) 0.070(3) Uani d . 1
H H121 0.3197 -0.0581 0.2383 0.105 Uiso calc R 1
H H122 0.3274 -0.1119 0.1331 0.105 Uiso calc R 1
H H123 0.2356 -0.0881 0.1787 0.105 Uiso calc R 1
C C13 0.3020(7) 0.2500 0.2048(7) 0.036(3) Uani d S 1
C C131 0.3134(8) 0.2500 0.3093(8) 0.063(4) Uani d S 1
H H13A 0.3650 0.1932 0.3254 0.095 Uiso calc PR 0.50
H H13B 0.2640 0.2013 0.3383 0.095 Uiso calc PR 0.50
H H13C 0.3184 0.3555 0.3313 0.095 Uiso calc PR 0.50
S S1 0.5106(2) -0.2500 0.3332(2) 0.0544(9) Uani d S 1
O O1 0.5902(7) -0.2500 0.2830(8) 0.105(4) Uani d S 1
O O2 0.4614(5) -0.1126(9) 0.3224(5) 0.099(3) Uani d . 1
C C10 0.5384(16) -0.2500 0.4557(12) 0.096(6) Uani d S 1
F F1 0.4739(11) -0.2500 0.5110(7) 0.149(6) Uani d S 1
F F2 0.5861(6) -0.1274(14) 0.4760(7) 0.192(5) Uani d . 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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1' Ir1 N1 7_565 7_565 0.0(5)
N1' Ir1 N1 7_565 . 79.2(3)
N1 Ir1 N1 7_565 . 79.2(3)
N1' Ir1 C13 7_565 . 107.3(3)
N1 Ir1 C13 7_565 . 107.3(3)
N1 Ir1 C13 . . 107.3(3)
N1' Ir1 C11 7_565 . 159.5(3)
N1 Ir1 C11 7_565 . 159.5(3)
N1 Ir1 C11 . . 120.9(3)
C13 Ir1 C11 . . 65.0(3)
N1' Ir1 C11 7_565 7_565 120.9(3)
N1 Ir1 C11 7_565 7_565 120.9(3)
N1 Ir1 C11 . 7_565 159.5(3)
C13 Ir1 C11 . 7_565 65.0(3)
C11 Ir1 C11 . 7_565 38.8(5)
N1' Ir1 C12 7_565 . 143.9(3)
N1 Ir1 C12 7_565 . 143.9(3)
N1 Ir1 C12 . . 97.0(3)
C13 Ir1 C12 . . 39.1(2)
C11 Ir1 C12 . . 38.3(3)
C11 Ir1 C12 7_565 . 64.7(3)
N1' Ir1 C12 7_565 7_565 97.0(3)
N1 Ir1 C12 7_565 7_565 97.0(3)
N1 Ir1 C12 . 7_565 143.9(3)
C13 Ir1 C12 . 7_565 39.1(2)
C11 Ir1 C12 . 7_565 64.7(3)
C11 Ir1 C12 7_565 7_565 38.3(3)
C12 Ir1 C12 . 7_565 65.0(4)
N1' Ir1 Cl1 7_565 . 84.45(17)
N1 Ir1 Cl1 7_565 . 84.45(17)
N1 Ir1 Cl1 . . 84.45(17)
C13 Ir1 Cl1 . . 164.5(3)
C11 Ir1 Cl1 . . 100.5(2)
C11 Ir1 Cl1 7_565 . 100.5(2)
C12 Ir1 Cl1 . . 131.3(2)
C12 Ir1 Cl1 7_565 . 131.3(2)
C2 N1 Ir1 . . 113.6(12)
C2 N1 H1 . . 108.9
Ir1 N1 H1 . . 108.9
C2 N1 H2 . . 108.9
Ir1 N1 H2 . . 108.9
H1 N1 H2 . . 107.7
N1 C2 C3 . . 105.1(18)
N1 C2 H21 . . 110.7
C3 C2 H21 . . 110.7
N1 C2 H22 . . 110.7
C3 C2 H22 . . 110.7
H21 C2 H22 . . 108.8
N1 C3 C2 7_565 . 109.6(18)
N1 C3 H31 7_565 . 109.7
C2 C3 H31 . . 109.7
N1 C3 H32 7_565 . 109.7
C2 C3 H32 . . 109.7
H31 C3 H32 . . 108.2
C12 C11 C11 . 7_565 108.4(5)
C12 C11 C111 . . 126.0(8)
C11 C11 C111 7_565 . 125.6(6)
C12 C11 Ir1 . . 71.1(4)
C11 C11 Ir1 7_565 . 70.6(2)
C111 C11 Ir1 . . 125.2(6)
C11 C111 H111 . . 109.5
C11 C111 H112 . . 109.5
H111 C111 H112 . . 109.5
C11 C111 H113 . . 109.5
H111 C111 H113 . . 109.5
H112 C111 H113 . . 109.5
C11 C12 C13 . . 107.6(7)
C11 C12 C121 . . 125.4(8)
C13 C12 C121 . . 127.0(8)
C11 C12 Ir1 . . 70.6(4)
C13 C12 Ir1 . . 69.1(5)
C121 C12 Ir1 . . 126.0(6)
C12 C121 H121 . . 109.5
C12 C121 H122 . . 109.5
H121 C121 H122 . . 109.5
C12 C121 H123 . . 109.5
H121 C121 H123 . . 109.5
H122 C121 H123 . . 109.5
C12 C13 C12 . 7_565 108.1(9)
C12 C13 C131 . . 126.0(4)
C12 C13 C131 7_565 . 126.0(4)
C12 C13 Ir1 . . 71.8(5)
C12 C13 Ir1 7_565 . 71.8(5)
C131 C13 Ir1 . . 123.3(8)
C13 C131 H13A . . 109.5
C13 C131 H13B . . 109.5
H13A C131 H13B . . 109.5
C13 C131 H13C . . 109.5
H13A C131 H13C . . 109.5
H13B C131 H13C . . 109.5
O2 S1 O2 7 1 113.4(7)
O2 S1 O2 7 . 113.4(7)
O2 S1 O2 1 . 0.0(8)
O2 S1 O1 7 . 114.2(4)
O2 S1 O1 1 . 114.2(4)
O2 S1 O1 . . 114.2(4)
O2 S1 C10 7 . 103.5(5)
O2 S1 C10 1 . 103.5(5)
O2 S1 C10 . . 103.5(5)
O1 S1 C10 . . 106.4(10)
O2 O2 S1 1 . 0(10)
F1 C10 F2 . . 107.6(12)
F1 C10 F2 . 7 107.6(12)
F2 C10 F2 . 7 106.1(19)
F1 C10 S1 . . 114.6(16)
F2 C10 S1 . . 110.3(11)
F2 C10 S1 7 . 110.3(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ir1 N1' 7_565 2.116(6)
Ir1 N1 7_565 2.116(6)
Ir1 N1 . 2.116(6)
Ir1 C13 . 2.127(10)
Ir1 C11 . 2.156(7)
Ir1 C11 7_565 2.156(7)
Ir1 C12 . 2.162(7)
Ir1 C12 7_565 2.162(7)
Ir1 Cl1 . 2.419(3)
N1 C2 . 1.455(10)
N1 H1 . 0.9000
N1 H2 . 0.9000
C2 C3 . 1.503(13)
C2 H21 . 0.9700
C2 H22 . 0.9700
C3 N1 7_565 1.49(2)
C3 H31 . 0.9700
C3 H32 . 0.9700
C11 C12 . 1.417(10)
C11 C11 7_565 1.431(18)
C11 C111 . 1.525(11)
C111 H111 . 0.9600
C111 H112 . 0.9600
C111 H113 . 0.9600
C12 C13 . 1.436(9)
C12 C121 . 1.479(10)
C121 H121 . 0.9600
C121 H122 . 0.9600
C121 H123 . 0.9600
C13 C12 7_565 1.436(9)
C13 C131 . 1.494(14)
C131 H13A . 0.9600
C131 H13B . 0.9600
C131 H13C . 0.9600
S1 O2 7 1.409(7)
S1 O2 1 1.409(7)
S1 O2 . 1.409(7)
S1 O1 . 1.417(11)
S1 C10 . 1.791(16)
O2 O2 1 0.00(2)
C10 F1 . 1.27(2)
C10 F2 . 1.315(15)
C10 F2 7 1.315(15)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1 O2 . 0.90 2.09 2.954(9) 161.8 y
C121 H121 O2 . 0.96 2.53 3.345(12) 142.5 y
N1 H2 Cl1 5_655 0.90 2.60 3.464(7) 160.4 y
N1' H1' O2 . 0.90 2.16 2.954(9) 147.1 y
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
N1' Ir1 N1 C2 7_565 . -12.7(10)
N1 Ir1 N1 C2 7_565 . -12.7(10)
C13 Ir1 N1 C2 . . -117.7(9)
C11 Ir1 N1 C2 . . 171.6(9)
C11 Ir1 N1 C2 7_565 . 177.8(9)
C12 Ir1 N1 C2 . . -156.4(9)
C12 Ir1 N1 C2 7_565 . -99.9(9)
Cl1 Ir1 N1 C2 . . 72.7(9)
Ir1 N1 C2 C3 . . 38.5(15)
N1 C2 C3 N1 . 7_565 -53.5(14)
N1' Ir1 C11 C12 7_565 . -109.7(8)
N1 Ir1 C11 C12 7_565 . -109.7(8)
N1 Ir1 C11 C12 . . 58.2(5)
C13 Ir1 C11 C12 . . -37.7(4)
C11 Ir1 C11 C12 7_565 . -118.3(4)
C12 Ir1 C11 C12 7_565 . -81.1(6)
Cl1 Ir1 C11 C12 . . 148.0(4)
N1' Ir1 C11 C11 7_565 7_565 8.6(7)
N1 Ir1 C11 C11 7_565 7_565 8.6(7)
N1 Ir1 C11 C11 . 7_565 176.5(3)
C13 Ir1 C11 C11 . 7_565 80.56(18)
C12 Ir1 C11 C11 . 7_565 118.3(4)
C12 Ir1 C11 C11 7_565 7_565 37.2(3)
Cl1 Ir1 C11 C11 . 7_565 -93.72(9)
N1' Ir1 C11 C111 7_565 . 129.1(9)
N1 Ir1 C11 C111 7_565 . 129.1(9)
N1 Ir1 C11 C111 . . -63.0(9)
C13 Ir1 C11 C111 . . -158.9(9)
C11 Ir1 C11 C111 7_565 . 120.5(8)
C12 Ir1 C11 C111 . . -121.2(10)
C12 Ir1 C11 C111 7_565 . 157.7(9)
Cl1 Ir1 C11 C111 . . 26.8(8)
C11 C11 C12 C13 7_565 . -1.6(7)
C111 C11 C12 C13 . . 179.8(8)
Ir1 C11 C12 C13 . . 59.5(6)
C11 C11 C12 C121 7_565 . 177.9(7)
C111 C11 C12 C121 . . -0.7(13)
Ir1 C11 C12 C121 . . -121.0(8)
C11 C11 C12 Ir1 7_565 . -61.1(2)
C111 C11 C12 Ir1 . . 120.3(8)
N1' Ir1 C12 C11 7_565 . 146.0(5)
N1 Ir1 C12 C11 7_565 . 146.0(5)
N1 Ir1 C12 C11 . . -132.7(5)
C13 Ir1 C12 C11 . . 118.5(7)
C11 Ir1 C12 C11 7_565 . 37.6(5)
C12 Ir1 C12 C11 7_565 . 80.1(5)
Cl1 Ir1 C12 C11 . . -43.9(5)
N1' Ir1 C12 C13 7_565 . 27.5(7)
N1 Ir1 C12 C13 7_565 . 27.5(7)
N1 Ir1 C12 C13 . . 108.9(5)
C11 Ir1 C12 C13 . . -118.5(7)
C11 Ir1 C12 C13 7_565 . -80.9(5)
C12 Ir1 C12 C13 7_565 . -38.4(5)
Cl1 Ir1 C12 C13 . . -162.3(4)
N1' Ir1 C12 C121 7_565 . -93.8(9)
N1 Ir1 C12 C121 7_565 . -93.8(9)
N1 Ir1 C12 C121 . . -12.4(8)
C13 Ir1 C12 C121 . . -121.3(10)
C11 Ir1 C12 C121 . . 120.3(10)
C11 Ir1 C12 C121 7_565 . 157.9(9)
C12 Ir1 C12 C121 7_565 . -159.6(7)
Cl1 Ir1 C12 C121 . . 76.4(8)
C11 C12 C13 C12 . 7_565 2.6(12)
C121 C12 C13 C12 . 7_565 -176.9(6)
Ir1 C12 C13 C12 . 7_565 63.0(7)
C11 C12 C13 C131 . . -178.7(9)
C121 C12 C13 C131 . . 1.8(16)
Ir1 C12 C13 C131 . . -118.3(11)
C11 C12 C13 Ir1 . . -60.4(6)
C121 C12 C13 Ir1 . . 120.1(8)
N1' Ir1 C13 C12 7_565 . -163.5(4)
N1 Ir1 C13 C12 7_565 . -163.5(4)
N1 Ir1 C13 C12 . . -79.7(5)
C11 Ir1 C13 C12 . . 37.0(5)
C11 Ir1 C13 C12 7_565 . 79.9(6)
C12 Ir1 C13 C12 7_565 . 116.9(9)
Cl1 Ir1 C13 C12 . . 58.4(4)
N1' Ir1 C13 C12 7_565 7_565 79.7(5)
N1 Ir1 C13 C12 7_565 7_565 79.7(5)
N1 Ir1 C13 C12 . 7_565 163.5(4)
C11 Ir1 C13 C12 . 7_565 -79.9(6)
C11 Ir1 C13 C12 7_565 7_565 -37.0(5)
C12 Ir1 C13 C12 . 7_565 -116.9(9)
Cl1 Ir1 C13 C12 . 7_565 -58.4(4)
N1' Ir1 C13 C131 7_565 . -41.90(19)
N1 Ir1 C13 C131 7_565 . -41.90(19)
N1 Ir1 C13 C131 . . 41.90(19)
C11 Ir1 C13 C131 . . 158.5(3)
C11 Ir1 C13 C131 7_565 . -158.5(3)
C12 Ir1 C13 C131 . . 121.6(4)
C12 Ir1 C13 C131 7_565 . -121.6(4)
Cl1 Ir1 C13 C131 . . 180.0000(10)
O2 S1 O2 O2 7 1 0.00(12)
O1 S1 O2 O2 . 1 0.0(3)
C10 S1 O2 O2 . 1 0.0(2)
O2 S1 C10 F1 7 . -59.3(4)
O2 S1 C10 F1 1 . 59.3(4)
O2 S1 C10 F1 . . 59.3(4)
O1 S1 C10 F1 . . 180.000(2)
O2 S1 C10 F2 7 . 179.2(14)
O2 S1 C10 F2 1 . -62.3(17)
O2 S1 C10 F2 . . -62.3(17)
O1 S1 C10 F2 . . 58.4(15)
O2 S1 C10 F2 7 7 62.3(17)
O2 S1 C10 F2 1 7 -179.2(14)
O2 S1 C10 F2 . 7 -179.2(14)
O1 S1 C10 F2 . 7 -58.4(15)
