#------------------------------------------------------------------------------
#$Date: 2019-11-24 12:26:56 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/89/4088957.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_4088957
loop_
_publ_author_name
'Brown, Loren C.'
'Ressegue, Emily'
'Merola, Joseph S.'
_publ_section_title
;
 Rapid Access to Derivatized, Dimeric, Ring-Substituted
 Dichloro(cyclopentadienyl)rhodium(III) and Iridium(III) Complexes
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              4014
_journal_paper_doi               10.1021/acs.organomet.6b00580
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C26 H42 Cl4 Ir2'
_chemical_formula_sum            'C26 H42 Cl4 Ir2'
_chemical_formula_weight         880.79
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-11-12
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                109.693(4)
_cell_angle_beta                 100.752(3)
_cell_angle_gamma                92.206(3)
_cell_formula_units_Z            1
_cell_length_a                   8.7695(3)
_cell_length_b                   8.8947(4)
_cell_length_c                   9.5445(3)
_cell_measurement_reflns_used    7928
_cell_measurement_temperature    99(2)
_cell_measurement_theta_max      32.2580
_cell_measurement_theta_min      3.9080
_cell_volume                     684.49(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0061
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -109.00  -35.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.5315 -178.0000   60.0000 74

#__ type_ start__ end____ width___ exp.time_
  2 omega -102.00    4.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.5315  -77.0000 -150.0000 106

#__ type_ start__ end____ width___ exp.time_
  3 omega  -64.00   43.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.5315   80.0000  -15.0000 107

#__ type_ start__ end____ width___ exp.time_
  4 omega -102.00    4.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.5315  -77.0000   90.0000 106

#__ type_ start__ end____ width___ exp.time_
  5 omega  -63.00   43.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.5315   77.0000   90.0000 106

#__ type_ start__ end____ width___ exp.time_
  6 omega -104.00   45.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.5315    0.0000 -180.0000 149

#__ type_ start__ end____ width___ exp.time_
  7 omega -109.00  -49.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.5315 -178.0000  120.0000 60

#__ type_ start__ end____ width___ exp.time_
  8 omega -100.00   -6.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.5315  -57.0000  -30.0000 94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0577783000
_diffrn_orient_matrix_UB_12      -0.0470108000
_diffrn_orient_matrix_UB_13      0.0149902000
_diffrn_orient_matrix_UB_21      -0.0514941000
_diffrn_orient_matrix_UB_22      -0.0029503000
_diffrn_orient_matrix_UB_23      -0.0679056000
_diffrn_orient_matrix_UB_31      0.0295005000
_diffrn_orient_matrix_UB_32      -0.0710086000
_diffrn_orient_matrix_UB_33      -0.0410812000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12303
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        30.032
_diffrn_reflns_theta_max         30.032
_diffrn_reflns_theta_min         3.595
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    10.115
_exptl_absorpt_correction_T_max  0.296
_exptl_absorpt_correction_T_min  0.099
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.137
_exptl_crystal_description       block
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.3332
_exptl_crystal_size_mid          0.2791
_exptl_crystal_size_min          0.1645
_refine_diff_density_max         1.420
_refine_diff_density_min         -1.977
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         3995
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0223P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0629
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3696
_reflns_number_total             3995
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om6b00580_si_002.cif
_cod_data_source_block           2d_lbx-015abs
_cod_original_cell_volume        684.50(5)
_cod_database_code               4088957
_chemical_oxdiff_formula         'C26 H42 Cl4 Ir2'
_chemical_oxdiff_usercomment     'IrCp*butyl dimer'
_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.
;
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H6A(0.029) H6B(0.029) H6C(0.029) H7A(0.028) H7B(0.028) H7C(0.028)
 H8A(0.024) H8B(0.024) H8C(0.024) H9A(0.022) H9B(0.022) H9C(0.022) H10A(0.021)
 H10B(0.021) H11A(0.023) H11B(0.023) H12A(0.021) H12B(0.021) H13A(0.03)
 H13B(0.03) H13C(0.03)
 Fixed X: H6A(0.4597) H6B(0.4998) H6C(0.6093) H7A(0.7019) H7B(0.6433)
 H7C(0.6427) H8A(0.4445) H8B(0.2925) H8C(0.2802) H9A(0.0514) H9B(-0.0017) H9C(-
 0.0229) H10A(0.1948) H10B(0.0491) H11A(0.0317) H11B(0.1822) H12A(-0.1024)
 H12B(0.0481) H13A(-0.1178) H13B(-0.1256) H13C(0.0302)
 Fixed Y: H6A(0.0565) H6B(0.2233) H6C(0.1688) H7A(0.3836) H7B(0.5299)
 H7C(0.5251) H8A(0.5874) H8B(0.6393) H8C(0.5161) H9A(0.3189) H9B(0.4062)
 H9C(0.2181) H10A(-0.0243) H10B(0.0445) H11A(0.0282) H11B(0.1505) H12A(0.2299)
 H12B(0.3521) H13A(0.2094) H13B(0.3875) H13C(0.3353)
 Fixed Z: H6A(0.8817) H6B(1.0145) H6C(0.8983) H7A(0.8152) H7B(0.9301)
 H7C(0.7643) H8A(0.6191) H8B(0.678) H8C(0.5129) H9A(0.4692) H9B(0.6217)
 H9C(0.5512) H10A(0.735) H10B(0.6659) H11A(0.9063) H11B(0.9823) H12A(0.8456)
 H12B(0.9243) H13A(1.0831) H13B(1.09) H13C(1.1609)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
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
Ir1 Ir 0.38242(2) 0.17404(2) 0.56740(2) 0.00817(5) Uani 1 1 d .
Cl1 Cl 0.29580(13) 0.15494(13) 0.30853(12) 0.0167(2) Uani 1 1 d .
Cl2 Cl 0.64338(12) 0.12119(12) 0.51831(11) 0.01189(19) Uani 1 1 d .
C1 C 0.4095(5) 0.2434(5) 0.8100(5) 0.0129(8) Uani 1 1 d .
C2 C 0.4666(5) 0.3773(5) 0.7732(5) 0.0128(8) Uani 1 1 d .
C3 C 0.3373(5) 0.4164(5) 0.6756(5) 0.0125(8) Uani 1 1 d .
C4 C 0.2013(5) 0.3090(5) 0.6545(5) 0.0116(8) Uani 1 1 d .
C5 C 0.2456(5) 0.2013(5) 0.7378(5) 0.0133(8) Uani 1 1 d .
C6 C 0.5030(6) 0.1660(6) 0.9102(5) 0.0195(10) Uani 1 1 d .
H6A H 0.4597 0.0565 0.8817 0.029 Uiso 1 1 calc GR
H6B H 0.4998 0.2233 1.0145 0.029 Uiso 1 1 calc GR
H6C H 0.6093 0.1688 0.8983 0.029 Uiso 1 1 calc GR
C7 C 0.6279(5) 0.4614(6) 0.8253(5) 0.0189(9) Uani 1 1 d .
H7A H 0.7019 0.3836 0.8152 0.028 Uiso 1 1 calc GR
H7B H 0.6433 0.5299 0.9301 0.028 Uiso 1 1 calc GR
H7C H 0.6427 0.5251 0.7643 0.028 Uiso 1 1 calc GR
C8 C 0.3388(5) 0.5520(5) 0.6161(5) 0.0161(9) Uani 1 1 d .
H8A H 0.4445 0.5874 0.6191 0.024 Uiso 1 1 calc GR
H8B H 0.2925 0.6393 0.6780 0.024 Uiso 1 1 calc GR
H8C H 0.2802 0.5161 0.5129 0.024 Uiso 1 1 calc GR
C9 C 0.0429(5) 0.3134(5) 0.5663(5) 0.0149(9) Uani 1 1 d .
H9A H 0.0514 0.3189 0.4692 0.022 Uiso 1 1 calc GR
H9B H -0.0017 0.4062 0.6217 0.022 Uiso 1 1 calc GR
H9C H -0.0229 0.2181 0.5512 0.022 Uiso 1 1 calc GR
C10 C 0.1408(6) 0.0710(5) 0.7478(5) 0.0174(9) Uani 1 1 d .
H10A H 0.1948 -0.0243 0.7350 0.021 Uiso 1 1 calc R
H10B H 0.0491 0.0445 0.6659 0.021 Uiso 1 1 calc R
C11 C 0.0897(6) 0.1204(6) 0.9009(5) 0.0189(10) Uani 1 1 d .
H11A H 0.0317 0.0282 0.9063 0.023 Uiso 1 1 calc R
H11B H 0.1822 0.1505 0.9823 0.023 Uiso 1 1 calc R
C12 C -0.0103(6) 0.2587(6) 0.9272(5) 0.0173(9) Uani 1 1 d .
H12A H -0.1024 0.2299 0.8456 0.021 Uiso 1 1 calc R
H12B H 0.0481 0.3521 0.9243 0.021 Uiso 1 1 calc R
C13 C -0.0605(6) 0.3017(6) 1.0794(5) 0.0200(10) Uani 1 1 d .
H13A H -0.1178 0.2094 1.0831 0.030 Uiso 1 1 calc GR
H13B H -0.1256 0.3875 1.0900 0.030 Uiso 1 1 calc GR
H13C H 0.0302 0.3353 1.1609 0.030 Uiso 1 1 calc GR
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'
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5 1 -5 0.0738 -5.0033 0.9995 -4.9901 0.1673 0.5935 -0.0136
-2 0 -5 0.0815 -2.0021 -0.0034 -4.9908 0.0410 0.4420 0.1462
-3 -5 2 0.1365 -3.0055 -5.0004 2.0109 0.4389 0.0330 0.1838
-2 5 5 0.1580 -1.9968 5.0105 4.9839 -0.0455 -0.2504 -0.6194
4 -1 5 0.1118 4.0027 -0.9988 4.9911 -0.1095 -0.5421 -0.0160
-5 1 0 0.1250 -5.0026 1.0042 0.0027 0.2419 0.2545 -0.2190
-4 2 5 0.1468 -4.0005 2.0092 4.9924 0.2115 -0.1389 -0.4658
0 -5 3 0.1479 -0.0034 -5.0015 3.0066 0.2804 -0.1892 0.2315
0 5 -2 0.1913 0.0035 5.0025 -2.0080 -0.2655 0.1214 -0.2726
2 5 -1 0.1505 2.0050 5.0021 -1.0114 -0.3662 -0.0493 -0.2545
0 3 -5 0.1361 0.0016 2.9979 -4.9993 -0.2160 0.3306 -0.0075
5 -1 0 0.0734 5.0026 -1.0042 -0.0027 -0.2419 -0.2545 0.2190
-5 -4 -3 0.0950 -5.0068 -4.0030 -2.9821 0.4328 0.4721 0.2590
5 -1 1 0.0638 5.0028 -1.0033 0.9958 -0.2270 -0.3223 0.1779
1 -1 -5 0.1033 0.9992 -1.0063 -4.9916 -0.0853 0.2905 0.3060
-5 -1 -1 0.0951 -5.0043 -0.9985 -0.9915 0.3212 0.3280 -0.0360
-5 -1 2 0.1466 -5.0038 -0.9956 2.0042 0.3660 0.1245 -0.1593
1 -5 1 0.1150 0.9970 -5.0041 1.0085 0.1928 -0.1051 0.3433
-2 5 0 0.1856 -1.9976 5.0057 -0.0089 -0.1200 0.0887 -0.4140
5 3 -2 0.1328 5.0054 2.9974 -2.0085 -0.4602 -0.1302 0.0173
5 -1 2 0.0586 5.0029 -1.0023 1.9944 -0.2120 -0.3901 0.1368
3 0 -5 0.1124 3.0013 -0.0068 -4.9957 -0.2480 0.1847 0.2943
5 -4 1 0.0834 5.0005 -4.0059 1.0024 -0.0856 -0.3137 0.3908
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_3
Cl1 Ir1 Cl2 89.31(4) .
Cl1 Ir1 Cl2 88.95(4) 2_656
Cl2 Ir1 Cl2 79.37(4) 2_656
C1 Ir1 Cl1 162.56(12) .
C1 Ir1 Cl2 105.25(12) .
C1 Ir1 Cl2 102.95(12) 2_656
C1 Ir1 C2 39.33(16) .
C1 Ir1 C4 66.33(16) .
C1 Ir1 C5 39.33(17) .
C2 Ir1 Cl1 131.74(12) .
C2 Ir1 Cl2 94.39(12) .
C2 Ir1 Cl2 139.03(12) 2_656
C3 Ir1 Cl1 98.29(12) .
C3 Ir1 Cl2 159.80(12) 2_656
C3 Ir1 Cl2 119.32(12) .
C3 Ir1 C1 66.37(16) .
C3 Ir1 C2 39.72(16) .
C3 Ir1 C4 39.16(16) .
C3 Ir1 C5 66.13(16) .
C4 Ir1 Cl1 96.63(12) .
C4 Ir1 Cl2 158.24(12) .
C4 Ir1 Cl2 121.50(11) 2_656
C4 Ir1 C2 66.12(16) .
C4 Ir1 C5 39.66(16) .
C5 Ir1 Cl1 128.14(13) .
C5 Ir1 Cl2 142.19(13) .
C5 Ir1 Cl2 94.58(12) 2_656
C5 Ir1 C2 65.95(16) .
Ir1 Cl2 Ir1 100.63(4) 2_656
C2 C1 Ir1 70.5(2) .
C2 C1 C6 125.7(4) .
C5 C1 Ir1 70.4(2) .
C5 C1 C2 108.0(4) .
C5 C1 C6 126.2(4) .
C6 C1 Ir1 126.3(3) .
C1 C2 Ir1 70.2(2) .
C1 C2 C3 107.8(4) .
C1 C2 C7 126.5(4) .
C3 C2 Ir1 69.7(2) .
C3 C2 C7 125.7(4) .
C7 C2 Ir1 125.7(3) .
C2 C3 Ir1 70.5(2) .
C2 C3 C8 127.0(4) .
C4 C3 Ir1 70.7(2) .
C4 C3 C2 108.2(4) .
C4 C3 C8 124.7(4) .
C8 C3 Ir1 128.0(3) .
C3 C4 Ir1 70.1(2) .
C3 C4 C5 107.9(4) .
C3 C4 C9 125.0(4) .
C5 C4 Ir1 70.2(2) .
C5 C4 C9 127.1(4) .
C9 C4 Ir1 126.7(3) .
C1 C5 Ir1 70.3(2) .
C1 C5 C4 108.0(4) .
C1 C5 C10 125.8(4) .
C4 C5 Ir1 70.1(2) .
C4 C5 C10 126.2(4) .
C10 C5 Ir1 125.5(3) .
C1 C6 H6A 109.5 .
C1 C6 H6B 109.5 .
C1 C6 H6C 109.5 .
H6A C6 H6B 109.5 .
H6A C6 H6C 109.5 .
H6B C6 H6C 109.5 .
C2 C7 H7A 109.5 .
C2 C7 H7B 109.5 .
C2 C7 H7C 109.5 .
H7A C7 H7B 109.5 .
H7A C7 H7C 109.5 .
H7B C7 H7C 109.5 .
C3 C8 H8A 109.5 .
C3 C8 H8B 109.5 .
C3 C8 H8C 109.5 .
H8A C8 H8B 109.5 .
H8A C8 H8C 109.5 .
H8B C8 H8C 109.5 .
C4 C9 H9A 109.5 .
C4 C9 H9B 109.5 .
C4 C9 H9C 109.5 .
H9A C9 H9B 109.5 .
H9A C9 H9C 109.5 .
H9B C9 H9C 109.5 .
C5 C10 H10A 109.2 .
C5 C10 H10B 109.2 .
C5 C10 C11 111.9(4) .
H10A C10 H10B 107.9 .
C11 C10 H10A 109.2 .
C11 C10 H10B 109.2 .
C10 C11 H11A 108.7 .
C10 C11 H11B 108.7 .
H11A C11 H11B 107.6 .
C12 C11 C10 114.2(4) .
C12 C11 H11A 108.7 .
C12 C11 H11B 108.7 .
C11 C12 H12A 109.1 .
C11 C12 H12B 109.1 .
C11 C12 C13 112.3(4) .
H12A C12 H12B 107.9 .
C13 C12 H12A 109.1 .
C13 C12 H12B 109.1 .
C12 C13 H13A 109.5 .
C12 C13 H13B 109.5 .
C12 C13 H13C 109.5 .
H13A C13 H13B 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 Cl1 2.3911(10) .
Ir1 Cl2 2.4519(10) .
Ir1 Cl2 2.4604(10) 2_656
Ir1 C1 2.149(4) .
Ir1 C2 2.153(4) .
Ir1 C3 2.142(4) .
Ir1 C4 2.150(4) .
Ir1 C5 2.151(4) .
Cl2 Ir1 2.4604(10) 2_656
C1 C2 1.448(6) .
C1 C5 1.447(6) .
C1 C6 1.501(6) .
C2 C3 1.459(6) .
C2 C7 1.488(6) .
C3 C4 1.438(6) .
C3 C8 1.497(6) .
C4 C5 1.459(6) .
C4 C9 1.494(6) .
C5 C10 1.490(6) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C10 C11 1.534(6) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C11 C12 1.517(6) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 C13 1.526(6) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
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
Ir1 C1 C2 C3 59.8(3)
Ir1 C1 C2 C7 -120.3(4)
Ir1 C1 C5 C4 -60.2(3)
Ir1 C1 C5 C10 120.1(4)
Ir1 C2 C3 C4 61.0(3)
Ir1 C2 C3 C8 -123.4(4)
Ir1 C3 C4 C5 60.4(3)
Ir1 C3 C4 C9 -121.5(4)
Ir1 C4 C5 C1 60.3(3)
Ir1 C4 C5 C10 -120.0(4)
Ir1 C5 C10 C11 167.2(3)
C1 C2 C3 Ir1 -60.1(3)
C1 C2 C3 C4 0.8(5)
C1 C2 C3 C8 176.4(4)
C1 C5 C10 C11 77.1(5)
C2 C1 C5 Ir1 60.7(3)
C2 C1 C5 C4 0.5(5)
C2 C1 C5 C10 -179.2(4)
C2 C3 C4 Ir1 -60.9(3)
C2 C3 C4 C5 -0.5(5)
C2 C3 C4 C9 177.7(4)
C3 C4 C5 Ir1 -60.3(3)
C3 C4 C5 C1 0.0(5)
C3 C4 C5 C10 179.7(4)
C4 C5 C10 C11 -102.6(5)
C5 C1 C2 Ir1 -60.7(3)
C5 C1 C2 C3 -0.8(5)
C5 C1 C2 C7 179.0(4)
C5 C10 C11 C12 64.7(6)
C6 C1 C2 Ir1 121.3(4)
C6 C1 C2 C3 -178.9(4)
C6 C1 C2 C7 1.0(7)
C6 C1 C5 Ir1 -121.3(4)
C6 C1 C5 C4 178.5(4)
C6 C1 C5 C10 -1.2(7)
C7 C2 C3 Ir1 120.0(4)
C7 C2 C3 C4 -179.0(4)
C7 C2 C3 C8 -3.4(7)
C8 C3 C4 Ir1 123.4(4)
C8 C3 C4 C5 -176.2(4)
C8 C3 C4 C9 2.0(7)
C9 C4 C5 Ir1 121.6(4)
C9 C4 C5 C1 -178.1(4)
C9 C4 C5 C10 1.6(7)
C10 C11 C12 C13 179.0(4)
