#------------------------------------------------------------------------------
#$Date: 2016-03-05 11:51:35 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177817 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/79/7037964.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_7037964
loop_
_publ_author_name
'Sasayama, A. F.'
'Moore, C. E.'
'Kubiak, C. P.'
_publ_section_title
;
 Electronic effects on the catalytic disproportionation of formic acid to
 methanol by [Cp*Ir(III)(R-bpy)Cl]Cl complexes.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2436
_journal_page_last               2439
_journal_paper_doi               10.1039/c5dt04606h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C28 H39 Cl Ir N2, 1(Cl)'
_chemical_formula_sum            'C28 H39 Cl2 Ir N2'
_chemical_formula_weight         666.71
_space_group_crystal_system      trigonal
_space_group_IT_number           159
_space_group_name_Hall           'P 3 -2c'
_space_group_name_H-M_alt        'P 3 1 c'
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-11-03
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2015-11-18 deposited with the CCDC.
2016-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   16.6890(11)
_cell_length_b                   16.6890(11)
_cell_length_c                   21.5798(16)
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.526
_cell_measurement_theta_min      2.356
_cell_volume                     5205.2(6)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 8.258
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            73836
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.408
_diffrn_reflns_theta_min         1.409
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.016
_exptl_absorpt_correction_T_max  0.0932
_exptl_absorpt_correction_T_min  0.0530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1764 before and 0.0817 after correction.
The Ratio of minimum to maximum transmission is 0.5687.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'Yellow Orange'
_exptl_crystal_colour_modifier   Yellow
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       Block
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.215
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         7113
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0276
_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)+(0.0290P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0600
_reflns_Friedel_coverage         0.995
_reflns_friedel_fraction_full    1.000
_reflns_friedel_fraction_max     1.000
_reflns_number_gt                6435
_reflns_number_total             7113
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt04606h2.cif
_cod_data_source_block           Tbut
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_colour_primary' value 'Orange' changed to 'orange'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7037964--7037965.cif.
;
_cod_original_cell_volume        5205.2(8)
_cod_database_code               7037964
_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.
;
_shelx_estimated_absorpt_t_max   0.479
_shelx_estimated_absorpt_t_min   0.430
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.713(14) 0.008(8) 0.008(9) 0.271(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Others
 Fixed Sof: Cl4(0.33333) Cl3(0.33333)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C7(H7), C9(H9), C10(H10)
4.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, 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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ir1 Ir 0.36694(2) 0.26254(2) 0.57139(2) 0.02851(8) Uani 1 1 d . . .
Cl1 Cl 0.46442(17) 0.39453(15) 0.63303(10) 0.0337(5) Uani 1 1 d . . .
N1 N 0.4018(5) 0.3568(5) 0.4979(3) 0.0322(18) Uani 1 1 d . . .
N2 N 0.2752(4) 0.3122(5) 0.5804(3) 0.0249(16) Uani 1 1 d . . .
C1 C 0.4660(7) 0.3727(6) 0.4543(4) 0.034(2) Uani 1 1 d . . .
H1 H 0.4952 0.3363 0.4551 0.041 Uiso 1 1 calc R . .
C2 C 0.4910(7) 0.4377(7) 0.4095(3) 0.032(2) Uani 1 1 d . . .
H2 H 0.5369 0.4464 0.3800 0.039 Uiso 1 1 calc R . .
C3 C 0.4488(6) 0.4919(6) 0.4068(3) 0.030(2) Uani 1 1 d . . .
C4 C 0.3817(6) 0.4747(6) 0.4524(4) 0.0284(19) Uani 1 1 d . . .
H4 H 0.3512 0.5099 0.4526 0.034 Uiso 1 1 calc R . .
C5 C 0.3603(6) 0.4090(6) 0.4959(4) 0.0257(19) Uani 1 1 d . . .
C6 C 0.2893(6) 0.3843(6) 0.5451(4) 0.0269(18) Uani 1 1 d . . .
C7 C 0.2418(6) 0.4320(7) 0.5546(3) 0.029(2) Uani 1 1 d . . .
H7 H 0.2546 0.4838 0.5294 0.035 Uiso 1 1 calc R . .
C8 C 0.1753(6) 0.4033(6) 0.6010(4) 0.027(2) Uani 1 1 d . . .
C9 C 0.1608(6) 0.3263(6) 0.6364(4) 0.0277(19) Uani 1 1 d . . .
H9 H 0.1161 0.3040 0.6687 0.033 Uiso 1 1 calc R . .
C10 C 0.2104(6) 0.2836(6) 0.6246(4) 0.0276(19) Uani 1 1 d . . .
H10 H 0.1986 0.2313 0.6488 0.033 Uiso 1 1 calc R . .
C11 C 0.4730(6) 0.5648(6) 0.3557(4) 0.032(2) Uani 1 1 d . . .
C12 C 0.5313(8) 0.5585(8) 0.3065(4) 0.053(3) Uani 1 1 d . . .
H12A H 0.5943 0.5824 0.3222 0.080 Uiso 1 1 calc GR . .
H12B H 0.5327 0.5952 0.2706 0.080 Uiso 1 1 calc GR . .
H12C H 0.5055 0.4937 0.2941 0.080 Uiso 1 1 calc GR . .
C13 C 0.3861(7) 0.5575(9) 0.3260(5) 0.051(3) Uani 1 1 d . . .
H13A H 0.3611 0.5074 0.2953 0.077 Uiso 1 1 calc GR . .
H13B H 0.4021 0.6160 0.3055 0.077 Uiso 1 1 calc GR . .
H13C H 0.3396 0.5443 0.3581 0.077 Uiso 1 1 calc GR . .
C14 C 0.5288(7) 0.6623(7) 0.3868(4) 0.043(2) Uani 1 1 d . . .
H14A H 0.4920 0.6674 0.4203 0.064 Uiso 1 1 calc GR . .
H14B H 0.5427 0.7104 0.3558 0.064 Uiso 1 1 calc GR . .
H14C H 0.5868 0.6701 0.4038 0.064 Uiso 1 1 calc GR . .
C15 C 0.1216(6) 0.4528(6) 0.6130(4) 0.027(2) Uani 1 1 d . . .
C16 C 0.0629(6) 0.4397(6) 0.5539(4) 0.032(2) Uani 1 1 d . . .
H16A H 0.1037 0.4632 0.5178 0.048 Uiso 1 1 calc GR . .
H16B H 0.0296 0.4738 0.5587 0.048 Uiso 1 1 calc GR . .
H16C H 0.0184 0.3738 0.5481 0.048 Uiso 1 1 calc GR . .
C17 C 0.0585(7) 0.4159(7) 0.6687(4) 0.034(2) Uani 1 1 d . . .
H17A H 0.0113 0.3512 0.6614 0.051 Uiso 1 1 calc GR . .
H17B H 0.0284 0.4528 0.6754 0.051 Uiso 1 1 calc GR . .
H17C H 0.0948 0.4198 0.7054 0.051 Uiso 1 1 calc GR . .
C18 C 0.1882(7) 0.5551(7) 0.6239(4) 0.035(2) Uani 1 1 d . . .
H18A H 0.2326 0.5625 0.6563 0.053 Uiso 1 1 calc GR . .
H18B H 0.1535 0.5853 0.6369 0.053 Uiso 1 1 calc GR . .
H18C H 0.2216 0.5836 0.5854 0.053 Uiso 1 1 calc GR . .
C19 C 0.3399(9) 0.1374(8) 0.5239(6) 0.046(3) Uani 1 1 d . . .
C20 C 0.2725(6) 0.1136(5) 0.5742(7) 0.039(2) Uani 1 1 d . . .
C21 C 0.3225(8) 0.1440(7) 0.6303(5) 0.037(3) Uani 1 1 d . . .
C22 C 0.4186(8) 0.1817(7) 0.6179(5) 0.038(3) Uani 1 1 d . . .
C23 C 0.4312(8) 0.1798(7) 0.5546(5) 0.043(3) Uani 1 1 d . . .
C24 C 0.1687(7) 0.0645(7) 0.5689(8) 0.065(3) Uani 1 1 d . . .
H24A H 0.1440 0.0913 0.5984 0.097 Uiso 1 1 calc GR . .
H24B H 0.1430 -0.0014 0.5781 0.097 Uiso 1 1 calc GR . .
H24C H 0.1513 0.0714 0.5267 0.097 Uiso 1 1 calc GR . .
C25 C 0.2825(10) 0.1297(9) 0.6951(5) 0.064(4) Uani 1 1 d . . .
H25A H 0.3138 0.1883 0.7179 0.095 Uiso 1 1 calc GR . .
H25B H 0.2916 0.0833 0.7168 0.095 Uiso 1 1 calc GR . .
H25C H 0.2162 0.1083 0.6925 0.095 Uiso 1 1 calc GR . .
C26 C 0.4960(9) 0.2168(9) 0.6661(7) 0.073(4) Uani 1 1 d . . .
H26A H 0.5451 0.2790 0.6546 0.110 Uiso 1 1 calc GR . .
H26B H 0.5213 0.1750 0.6677 0.110 Uiso 1 1 calc GR . .
H26C H 0.4711 0.2188 0.7068 0.110 Uiso 1 1 calc GR . .
C27 C 0.5184(9) 0.2049(9) 0.5207(7) 0.074(4) Uani 1 1 d . . .
H27A H 0.5266 0.2476 0.4869 0.111 Uiso 1 1 calc GR . .
H27B H 0.5148 0.1488 0.5035 0.111 Uiso 1 1 calc GR . .
H27C H 0.5709 0.2347 0.5492 0.111 Uiso 1 1 calc GR . .
C28 C 0.3207(10) 0.1165(8) 0.4575(5) 0.062(4) Uani 1 1 d . . .
H28A H 0.2864 0.1457 0.4417 0.093 Uiso 1 1 calc GR . .
H28B H 0.2837 0.0494 0.4517 0.093 Uiso 1 1 calc GR . .
H28C H 0.3792 0.1405 0.4349 0.093 Uiso 1 1 calc GR . .
Cl4 Cl 0.6156(11) 0.2873(8) 0.3806(5) 0.096(5) Uani 0.3333 1 d . . .
Cl3 Cl 0.0636(7) 0.1187(8) 0.7276(5) 0.076(3) Uani 0.3333 1 d . . .
Cl2 Cl 0.3333 0.6667 0.47571(16) 0.0271(8) Uani 1 3 d S T 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'
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'
N N 0.0061 0.0033 '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
N1 Ir1 Cl1 85.6(2) . .
N1 Ir1 C19 102.2(4) . .
N1 Ir1 C20 130.3(5) . .
N1 Ir1 C21 167.3(3) . .
N1 Ir1 C22 139.9(4) . .
N1 Ir1 C23 108.2(3) . .
N2 Ir1 Cl1 83.0(2) . .
N2 Ir1 N1 75.9(3) . .
N2 Ir1 C19 126.1(4) . .
N2 Ir1 C20 101.3(3) . .
N2 Ir1 C21 109.1(3) . .
N2 Ir1 C22 143.3(4) . .
N2 Ir1 C23 165.6(4) . .
C19 Ir1 Cl1 150.9(4) . .
C19 Ir1 C20 39.5(5) . .
C19 Ir1 C22 64.9(4) . .
C20 Ir1 Cl1 144.0(4) . .
C21 Ir1 Cl1 106.4(3) . .
C21 Ir1 C19 65.3(4) . .
C21 Ir1 C20 38.1(5) . .
C21 Ir1 C22 38.5(5) . .
C21 Ir1 C23 64.1(4) . .
C22 Ir1 Cl1 91.0(3) . .
C22 Ir1 C20 64.2(4) . .
C23 Ir1 Cl1 110.9(3) . .
C23 Ir1 C19 40.0(5) . .
C23 Ir1 C20 65.3(4) . .
C23 Ir1 C22 37.2(4) . .
C1 N1 Ir1 124.7(6) . .
C1 N1 C5 117.5(7) . .
C5 N1 Ir1 117.7(6) . .
C6 N2 Ir1 118.0(5) . .
C10 N2 Ir1 123.3(6) . .
C10 N2 C6 118.2(7) . .
N1 C1 H1 118.2 . .
N1 C1 C2 123.5(8) . .
C2 C1 H1 118.2 . .
C1 C2 H2 120.2 . .
C1 C2 C3 119.6(8) . .
C3 C2 H2 120.2 . .
C2 C3 C4 116.5(7) . .
C2 C3 C11 121.6(7) . .
C4 C3 C11 121.9(8) . .
C3 C4 H4 119.6 . .
C5 C4 C3 120.8(8) . .
C5 C4 H4 119.6 . .
N1 C5 C6 112.9(7) . .
C4 C5 N1 122.1(7) . .
C4 C5 C6 125.0(8) . .
N2 C6 C5 114.3(7) . .
N2 C6 C7 122.4(7) . .
C7 C6 C5 123.3(8) . .
C6 C7 H7 120.2 . .
C8 C7 C6 119.6(8) . .
C8 C7 H7 120.2 . .
C7 C8 C9 116.6(8) . .
C7 C8 C15 121.6(7) . .
C9 C8 C15 121.8(8) . .
C8 C9 H9 119.9 . .
C10 C9 C8 120.3(8) . .
C10 C9 H9 119.9 . .
N2 C10 C9 122.9(7) . .
N2 C10 H10 118.6 . .
C9 C10 H10 118.6 . .
C3 C11 C14 107.5(7) . .
C12 C11 C3 112.3(8) . .
C12 C11 C13 108.8(7) . .
C12 C11 C14 108.1(8) . .
C13 C11 C3 111.9(8) . .
C13 C11 C14 108.1(8) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12B 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C8 C15 C16 106.6(6) . .
C8 C15 C18 109.9(7) . .
C17 C15 C8 113.3(7) . .
C17 C15 C16 109.4(7) . .
C17 C15 C18 107.7(7) . .
C18 C15 C16 109.9(7) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 Ir1 70.9(5) . .
C20 C19 C23 105.3(10) . .
C20 C19 C28 127.5(12) . .
C23 C19 Ir1 70.0(6) . .
C28 C19 Ir1 127.3(8) . .
C28 C19 C23 126.9(11) . .
C19 C20 Ir1 69.6(5) . .
C19 C20 C24 127.5(14) . .
C21 C20 Ir1 69.7(5) . .
C21 C20 C19 107.6(9) . .
C21 C20 C24 124.9(13) . .
C24 C20 Ir1 126.7(6) . .
C20 C21 Ir1 72.2(5) . .
C20 C21 C22 109.2(9) . .
C20 C21 C25 126.9(12) . .
C22 C21 Ir1 71.8(6) . .
C22 C21 C25 123.5(11) . .
C25 C21 Ir1 127.8(7) . .
C21 C22 Ir1 69.7(6) . .
C21 C22 C26 126.2(11) . .
C23 C22 Ir1 70.8(7) . .
C23 C22 C21 109.0(11) . .
C23 C22 C26 124.8(12) . .
C26 C22 Ir1 126.7(7) . .
C19 C23 Ir1 70.0(6) . .
C19 C23 C27 122.8(10) . .
C22 C23 Ir1 72.0(6) . .
C22 C23 C19 108.7(11) . .
C22 C23 C27 128.1(12) . .
C27 C23 Ir1 129.0(7) . .
C20 C24 H24A 109.5 . .
C20 C24 H24B 109.5 . .
C20 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C21 C25 H25A 109.5 . .
C21 C25 H25B 109.5 . .
C21 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C22 C26 H26A 109.5 . .
C22 C26 H26B 109.5 . .
C22 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C23 C27 H27A 109.5 . .
C23 C27 H27B 109.5 . .
C23 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C19 C28 H28A 109.5 . .
C19 C28 H28B 109.5 . .
C19 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
Cl4 Cl4 Cl4 59.999(3) 2_655 3_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 Cl1 2.384(2) .
Ir1 N1 2.101(8) .
Ir1 N2 2.083(6) .
Ir1 C19 2.162(11) .
Ir1 C20 2.179(7) .
Ir1 C21 2.148(10) .
Ir1 C22 2.175(10) .
Ir1 C23 2.161(10) .
N1 C1 1.348(11) .
N1 C5 1.358(11) .
N2 C6 1.341(10) .
N2 C10 1.338(11) .
C1 H1 0.9500 .
C1 C2 1.354(12) .
C2 H2 0.9500 .
C2 C3 1.399(12) .
C3 C4 1.408(11) .
C3 C11 1.539(11) .
C4 H4 0.9500 .
C4 C5 1.347(12) .
C5 C6 1.488(11) .
C6 C7 1.390(11) .
C7 H7 0.9500 .
C7 C8 1.390(11) .
C8 C9 1.409(12) .
C8 C15 1.514(12) .
C9 H9 0.9500 .
C9 C10 1.359(13) .
C10 H10 0.9500 .
C11 C12 1.480(13) .
C11 C13 1.534(13) .
C11 C14 1.564(13) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.555(11) .
C15 C17 1.512(12) .
C15 C18 1.520(13) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.468(17) .
C19 C23 1.479(17) .
C19 C28 1.471(17) .
C20 C21 1.413(17) .
C20 C24 1.506(13) .
C21 C22 1.425(17) .
C21 C25 1.517(14) .
C22 C23 1.384(15) .
C22 C26 1.528(16) .
C23 C27 1.489(15) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
Cl4 Cl4 1.41(2) 2_655
Cl4 Cl4 1.41(2) 3_665
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.713(14)
2 0.008(8)
3 0.008(9)
4 0.271(8)
