#------------------------------------------------------------------------------
#$Date: 2019-11-24 12:26:56 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/89/4088960.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_4088960
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         'C28 H46 Cl4 Ir2, 2(C H Cl3)'
_chemical_formula_sum            'C30 H48 Cl10 Ir2'
_chemical_formula_weight         1147.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-06-28
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 101.795(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.8539(3)
_cell_length_b                   9.6544(3)
_cell_length_c                   17.4993(5)
_cell_measurement_reflns_used    6041
_cell_measurement_temperature    100.1(7)
_cell_measurement_theta_max      32.0010
_cell_measurement_theta_min      4.1390
_cell_volume                     1960.37(10)
_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      100.1(7)
_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 0.916
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -95.00  -59.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.5315 -178.0000  -90.0000 36

#__ type_ start__ end____ width___ exp.time_
  2 omega  -76.00   41.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.5315    0.0000 -120.0000 117

#__ type_ start__ end____ width___ exp.time_
  3 omega -103.00   -5.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.5315  -38.0000 -120.0000 98

#__ type_ start__ end____ width___ exp.time_
  4 omega -102.00  -67.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.5315  -77.0000  150.0000 35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0081276000
_diffrn_orient_matrix_UB_12      0.0335061000
_diffrn_orient_matrix_UB_13      0.0345365000
_diffrn_orient_matrix_UB_21      0.0603193000
_diffrn_orient_matrix_UB_22      -0.0014238000
_diffrn_orient_matrix_UB_23      0.0148130000
_diffrn_orient_matrix_UB_31      0.0054594000
_diffrn_orient_matrix_UB_32      0.0654077000
_diffrn_orient_matrix_UB_33      -0.0173791000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12825
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         32.307
_diffrn_reflns_theta_min         3.641
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.484
_exptl_absorpt_correction_T_max  0.431
_exptl_absorpt_correction_T_min  0.223
_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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.3567
_exptl_crystal_size_mid          0.2666
_exptl_crystal_size_min          0.1437
_refine_diff_density_max         1.671
_refine_diff_density_min         -1.325
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         6392
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0334
_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)+(0.0160P)²+1.2210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0623
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5336
_reflns_number_total             6392
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om6b00580_si_002.cif
_cod_data_source_block           2g_lbx-018abs
_cod_original_cell_volume        1960.36(9)
_cod_database_code               4088960
_chemical_oxdiff_formula         'C28 H46 Cl4 Ir2'
_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.
;
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H6A(0.038) H6B(0.038) H6C(0.038) H7A(0.036) H7B(0.036) H7C(0.036)
 H8A(0.041) H8B(0.041) H8C(0.041) H9A(0.044) H9B(0.044) H9C(0.044) H10A(0.031)
 H10B(0.031) H11A(0.027) H11B(0.027) H12A(0.032) H12B(0.032) H13A(0.036)
 H13B(0.036) H14A(0.05) H14B(0.05) H14C(0.05) H15(0.029)
 Fixed X: H6A(0.8677) H6B(0.857) H6C(0.7822) H7A(0.7888) H7B(0.8746)
 H7C(0.8566) H8A(0.4996) H8B(0.6095) H8C(0.6207) H9A(0.3875) H9B(0.437)
 H9C(0.3869) H10A(0.4903) H10B(0.6122) H11A(0.5697) H11B(0.695) H12A(0.6258)
 H12B(0.5058) H13A(0.6236) H13B(0.7206) H14A(0.5996) H14B(0.4993) H14C(0.6152)
 H15(0.6123)
 Fixed Y: H6A(0.5163) H6B(0.4527) H6C(0.5854) H7A(0.2768) H7B(0.2371)
 H7C(0.396) H8A(0.1282) H8B(0.0396) H8C(0.1494) H9A(0.2965) H9B(0.1418)
 H9C(0.2103) H10A(0.4602) H10B(0.5382) H11A(0.2614) H11B(0.3302) H12A(0.5002)
 H12B(0.4191) H13A(0.3638) H13B(0.3064) H14A(0.1231) H14B(0.1819) H14C(0.1226)
 H15(0.2969)
 Fixed Z: H6A(0.7) H6B(0.7826) H6C(0.7489) H7A(0.5333) H7B(0.6134) H7C(0.5877)
 H8A(0.5315) H8B(0.5726) H8C(0.506) H9A(0.6946) H9B(0.6997) H9C(0.6164)
 H10A(0.7784) H10B(0.8002) H11A(0.8475) H11B(0.8648) H12A(0.9442) H12B(0.9309)
 H13A(1.0527) H13B(1.0096) H14A(0.9563) H14B(0.9961) H14C(1.0493) H15(0.3457)
;
_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+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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
C1 C 0.7197(3) 0.4050(4) 0.6953(2) 0.0153(7) Uani 1 1 d .
Cl1 Cl 0.58606(7) 0.70418(10) 0.62643(6) 0.01782(19) Uani 1 1 d .
Ir1 Ir 0.58170(2) 0.45947(2) 0.60057(2) 0.01109(4) Uani 1 1 d .
C2 C 0.7221(3) 0.3163(4) 0.6295(2) 0.0146(7) Uani 1 1 d .
Cl2 Cl 0.61728(7) 0.51251(10) 0.47038(5) 0.01493(18) Uani 1 1 d .
C3 C 0.6148(3) 0.2403(4) 0.6108(2) 0.0162(8) Uani 1 1 d .
C4 C 0.5467(3) 0.2831(4) 0.6670(2) 0.0172(8) Uani 1 1 d .
C5 C 0.6091(3) 0.3850(4) 0.7180(2) 0.0176(8) Uani 1 1 d .
C6 C 0.8149(3) 0.4979(5) 0.7352(3) 0.0256(9) Uani 1 1 d .
H6A H 0.8677 0.5163 0.7000 0.038 Uiso 1 1 calc GR
H6B H 0.8570 0.4527 0.7826 0.038 Uiso 1 1 calc GR
H6C H 0.7822 0.5854 0.7489 0.038 Uiso 1 1 calc GR
C7 C 0.8188(3) 0.3056(5) 0.5874(3) 0.0239(9) Uani 1 1 d .
H7A H 0.7888 0.2768 0.5333 0.036 Uiso 1 1 calc GR
H7B H 0.8746 0.2371 0.6134 0.036 Uiso 1 1 calc GR
H7C H 0.8566 0.3960 0.5877 0.036 Uiso 1 1 calc GR
C8 C 0.5834(4) 0.1298(4) 0.5499(3) 0.0270(9) Uani 1 1 d .
H8A H 0.4996 0.1282 0.5315 0.041 Uiso 1 1 calc GR
H8B H 0.6095 0.0396 0.5726 0.041 Uiso 1 1 calc GR
H8C H 0.6207 0.1494 0.5060 0.041 Uiso 1 1 calc GR
C9 C 0.4294(3) 0.2282(5) 0.6696(3) 0.0292(11) Uani 1 1 d .
H9A H 0.3875 0.2965 0.6946 0.044 Uiso 1 1 calc GR
H9B H 0.4370 0.1418 0.6997 0.044 Uiso 1 1 calc GR
H9C H 0.3869 0.2103 0.6164 0.044 Uiso 1 1 calc GR
C10 C 0.5749(4) 0.4467(5) 0.7886(3) 0.0260(9) Uani 1 1 d .
H10A H 0.4903 0.4602 0.7784 0.031 Uiso 1 1 calc R
H10B H 0.6122 0.5382 0.8002 0.031 Uiso 1 1 calc R
C11 C 0.6117(3) 0.3501(4) 0.8586(2) 0.0227(9) Uani 1 1 d .
H11A H 0.5697 0.2614 0.8475 0.027 Uiso 1 1 calc R
H11B H 0.6950 0.3302 0.8648 0.027 Uiso 1 1 calc R
C12 C 0.5899(4) 0.4075(5) 0.9353(3) 0.0265(9) Uani 1 1 d .
H12A H 0.6258 0.5002 0.9442 0.032 Uiso 1 1 calc R
H12B H 0.5058 0.4191 0.9309 0.032 Uiso 1 1 calc R
C13 C 0.6364(4) 0.3166(5) 1.0050(3) 0.0300(10) Uani 1 1 d .
H13A H 0.6236 0.3638 1.0527 0.036 Uiso 1 1 calc R
H13B H 0.7206 0.3064 1.0096 0.036 Uiso 1 1 calc R
C14 C 0.5829(4) 0.1734(5) 1.0013(3) 0.0333(11) Uani 1 1 d .
H14A H 0.5996 0.1231 0.9563 0.050 Uiso 1 1 calc GR
H14B H 0.4993 0.1819 0.9961 0.050 Uiso 1 1 calc GR
H14C H 0.6152 0.1226 1.0493 0.050 Uiso 1 1 calc GR
Cl3 Cl 0.74572(12) 0.12206(16) 0.36832(8) 0.0494(4) Uani 1 1 d .
Cl4 Cl 0.77029(13) 0.40470(16) 0.31964(10) 0.0582(5) Uani 1 1 d .
Cl5 Cl 0.61352(11) 0.22224(16) 0.22154(8) 0.0471(4) Uani 1 1 d .
C15 C 0.6751(3) 0.2672(5) 0.3189(3) 0.0245(9) Uani 1 1 d .
H15 H 0.6123 0.2969 0.3457 0.029 Uiso 1 1 calc R
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
3 5 -2 0.0982 3.0000 5.0000 -1.9999 0.0741 0.1442 0.3782
-3 -5 2 0.0658 -3.0000 -5.0000 1.9999 -0.0741 -0.1442 -0.3782
2 -1 5 0.1760 2.0000 -1.0000 5.0000 0.1229 0.1961 -0.1414
-3 2 5 0.1164 -3.0000 2.0000 5.0000 0.2641 -0.1097 0.0275
3 -2 -5 0.1246 3.0000 -2.0000 -5.0000 -0.2641 0.1097 -0.0275
-2 -5 0 0.0682 -2.0000 -5.0000 -0.0000 -0.1513 -0.1135 -0.3380
-5 1 4 0.1034 -5.0000 1.0000 3.9999 0.2123 -0.2438 -0.0314
-1 -5 5 0.1033 -1.0000 -5.0000 5.0000 0.0133 0.0209 -0.4194
1 5 1 0.0686 1.0000 5.0000 1.0000 0.1939 0.0680 0.3151
-4 5 5 0.0960 -4.0000 5.0000 5.0000 0.3727 -0.1743 0.2183
2 0 -5 0.1366 2.0000 -0.0000 -5.0000 -0.1889 0.0466 0.0978
0 0 -1 0.1651 0.0000 -0.0000 -1.0000 -0.0345 -0.0148 0.0174
3 -1 -5 0.1324 3.0000 -1.0000 -5.0000 -0.2306 0.1083 0.0379
4 2 5 0.1466 4.0000 2.0000 5.0000 0.2072 0.3125 0.0658
0 0 1 0.1809 -0.0000 0.0000 1.0000 0.0345 0.0148 -0.0174
0 1 5 0.1639 -0.0000 1.0000 5.0000 0.2062 0.0726 -0.0215
-3 5 -3 0.1241 -3.0000 5.0000 -3.0000 0.0883 -0.2325 0.3628
5 2 4 0.1421 5.0000 2.0000 4.0001 0.1645 0.3580 0.0886
-5 -4 5 0.0787 -5.0000 -4.0000 4.9999 0.0793 -0.2218 -0.3758
0 1 0 0.0653 0.0000 1.0000 0.0000 0.0335 -0.0014 0.0654
-3 0 5 0.1314 -3.0000 0.0000 5.0000 0.1971 -0.1069 -0.1033
1 -2 -5 0.1113 1.0000 -2.0000 -5.0000 -0.2478 -0.0109 -0.0385
-1 2 -5 0.1610 -1.0000 2.0000 -5.0000 -0.0975 -0.1372 0.2123
1 -5 -4 0.1065 1.0000 -5.0000 -4.0000 -0.3138 0.0082 -0.2521
2 -5 -2 0.1173 2.0000 -5.0000 -2.0000 -0.2529 0.0981 -0.2814
5 -1 3 0.1596 5.0000 -1.0000 3.0000 0.0295 0.3475 -0.0902
-2 0 -5 0.1742 -2.0000 0.0000 -5.0000 -0.1564 -0.1947 0.0760
4 -1 -5 0.1345 4.0000 -1.0000 -4.9999 -0.2387 0.1686 0.0433
3 5 5 0.1037 3.0000 5.0000 5.0000 0.3158 0.2479 0.2565
5 -3 1 0.1583 5.0000 -3.0000 1.0000 -0.1066 0.3207 -0.1863
-5 0 -4 0.1793 -5.0000 0.0000 -4.0000 -0.0975 -0.3608 0.0422
-1 -5 -1 0.0751 -1.0000 -5.0000 -1.0000 -0.1939 -0.0680 -0.3151
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
C2 C1 Ir1 70.3(2) . .
C2 C1 C5 107.7(3) . .
C2 C1 C6 126.4(3) . .
C5 C1 Ir1 69.9(2) . .
C5 C1 C6 125.9(4) . .
C6 C1 Ir1 126.7(3) . .
C1 Ir1 Cl1 96.42(11) . .
C1 Ir1 Cl2 157.59(10) . 3_666
C1 Ir1 Cl2 121.35(10) . .
C1 Ir1 C3 66.26(14) . .
C1 Ir1 C4 65.71(14) . .
Cl1 Ir1 Cl2 88.20(3) . .
Cl1 Ir1 Cl2 88.18(3) . 3_666
C2 Ir1 C1 39.28(14) . .
C2 Ir1 Cl1 127.13(10) . .
C2 Ir1 Cl2 94.65(10) . .
C2 Ir1 Cl2 144.40(11) . 3_666
C2 Ir1 C3 39.36(14) . .
C2 Ir1 C4 65.65(14) . .
Cl2 Ir1 Cl2 80.59(3) 3_666 .
C3 Ir1 Cl1 162.51(11) . .
C3 Ir1 Cl2 106.94(10) . 3_666
C3 Ir1 Cl2 102.66(11) . .
C4 Ir1 Cl1 132.52(11) . .
C4 Ir1 Cl2 95.13(10) . 3_666
C4 Ir1 Cl2 139.12(11) . .
C4 Ir1 C3 39.51(14) . .
C5 Ir1 C1 39.85(13) . .
C5 Ir1 Cl1 98.98(11) . .
C5 Ir1 C2 66.32(14) . .
C5 Ir1 Cl2 160.24(10) . .
C5 Ir1 Cl2 117.79(10) . 3_666
C5 Ir1 C3 66.46(15) . .
C5 Ir1 C4 38.94(15) . .
C1 C2 Ir1 70.4(2) . .
C1 C2 C3 108.8(3) . .
C1 C2 C7 125.4(3) . .
C3 C2 Ir1 70.7(2) . .
C3 C2 C7 125.7(4) . .
C7 C2 Ir1 124.6(3) . .
Ir1 Cl2 Ir1 99.41(3) 3_666 .
C2 C3 Ir1 69.9(2) . .
C2 C3 C4 106.7(3) . .
C2 C3 C8 126.9(4) . .
C4 C3 Ir1 70.1(2) . .
C4 C3 C8 126.2(3) . .
C8 C3 Ir1 128.8(3) . .
C3 C4 Ir1 70.4(2) . .
C3 C4 C9 124.6(4) . .
C5 C4 Ir1 70.1(2) . .
C5 C4 C3 109.3(3) . .
C5 C4 C9 126.1(4) . .
C9 C4 Ir1 125.5(3) . .
C1 C5 Ir1 70.3(2) . .
C1 C5 C10 125.5(4) . .
C4 C5 C1 107.5(3) . .
C4 C5 Ir1 70.9(2) . .
C4 C5 C10 126.5(3) . .
C10 C5 Ir1 130.2(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 109.7 . .
C5 C10 H10B 109.7 . .
C5 C10 C11 109.7(3) . .
H10A C10 H10B 108.2 . .
C11 C10 H10A 109.7 . .
C11 C10 H10B 109.7 . .
C10 C11 H11A 108.7 . .
C10 C11 H11B 108.7 . .
H11A C11 H11B 107.6 . .
C12 C11 C10 114.3(3) . .
C12 C11 H11A 108.7 . .
C12 C11 H11B 108.7 . .
C11 C12 H12A 108.8 . .
C11 C12 H12B 108.8 . .
H12A C12 H12B 107.7 . .
C13 C12 C11 113.6(4) . .
C13 C12 H12A 108.8 . .
C13 C12 H12B 108.8 . .
C12 C13 H13A 108.6 . .
C12 C13 H13B 108.6 . .
C12 C13 C14 114.5(4) . .
H13A C13 H13B 107.6 . .
C14 C13 H13A 108.6 . .
C14 C13 H13B 108.6 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
Cl3 C15 H15 108.8 . .
Cl4 C15 Cl3 111.1(2) . .
Cl4 C15 Cl5 109.6(2) . .
Cl4 C15 H15 108.8 . .
Cl5 C15 Cl3 109.8(2) . .
Cl5 C15 H15 108.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 Ir1 2.143(4) .
C1 C2 1.440(5) .
C1 C5 1.459(5) .
C1 C6 1.497(5) .
Cl1 Ir1 2.4041(9) .
Ir1 C2 2.142(3) .
Ir1 Cl2 2.4541(9) .
Ir1 Cl2 2.4455(8) 3_666
Ir1 C3 2.152(4) .
Ir1 C4 2.149(4) .
Ir1 C5 2.138(4) .
C2 C3 1.446(5) .
C2 C7 1.487(5) .
Cl2 Ir1 2.4456(8) 3_666
C3 C4 1.454(5) .
C3 C8 1.499(6) .
C4 C5 1.429(6) .
C4 C9 1.498(5) .
C5 C10 1.500(6) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C10 C11 1.530(6) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C11 C12 1.521(6) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C12 C13 1.512(6) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C13 C14 1.517(6) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
Cl3 C15 1.765(5) .
Cl4 C15 1.740(4) .
Cl5 C15 1.765(5) .
C15 H15 1.0000 .
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
C1 C2 C3 Ir1 60.3(3)
C1 C2 C3 C4 -0.5(4)
C1 C2 C3 C8 -175.7(4)
C1 C5 C10 C11 -88.3(5)
Ir1 C1 C2 C3 -60.5(3)
Ir1 C1 C2 C7 119.1(4)
Ir1 C1 C5 C4 61.5(3)
Ir1 C1 C5 C10 -125.9(4)
Ir1 C2 C3 C4 -60.9(2)
Ir1 C2 C3 C8 124.0(4)
Ir1 C3 C4 C5 -59.5(3)
Ir1 C3 C4 C9 120.2(4)
Ir1 C4 C5 C1 -61.1(3)
Ir1 C4 C5 C10 126.4(4)
Ir1 C5 C10 C11 178.3(3)
C2 C1 C5 Ir1 -60.4(3)
C2 C1 C5 C4 1.1(4)
C2 C1 C5 C10 173.7(4)
C2 C3 C4 Ir1 60.7(2)
C2 C3 C4 C5 1.2(4)
C2 C3 C4 C9 -179.1(4)
C3 C4 C5 C1 -1.5(4)
C3 C4 C5 Ir1 59.7(3)
C3 C4 C5 C10 -174.0(4)
C4 C5 C10 C11 82.9(5)
C5 C1 C2 Ir1 60.2(3)
C5 C1 C2 C3 -0.4(4)
C5 C1 C2 C7 179.3(3)
C5 C10 C11 C12 175.4(4)
C6 C1 C2 Ir1 -121.6(4)
C6 C1 C2 C3 177.9(4)
C6 C1 C2 C7 -2.5(6)
C6 C1 C5 Ir1 121.3(4)
C6 C1 C5 C4 -177.1(4)
C6 C1 C5 C10 -4.5(6)
C7 C2 C3 Ir1 -119.3(4)
C7 C2 C3 C4 179.8(4)
C7 C2 C3 C8 4.7(6)
C8 C3 C4 Ir1 -124.1(4)
C8 C3 C4 C5 176.4(4)
C8 C3 C4 C9 -3.9(6)
C9 C4 C5 C1 178.9(4)
C9 C4 C5 Ir1 -120.0(4)
C9 C4 C5 C10 6.4(6)
C10 C11 C12 C13 -174.8(4)
C11 C12 C13 C14 -62.2(5)
