#------------------------------------------------------------------------------
#$Date: 2019-11-24 11:18:36 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237773 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/75/7237563.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_7237563
loop_
_publ_author_name
'Russell, Steven M.'
'Brewer, Anthony M.'
'Stoltzfus, Dani M.'
'Saghaei, Jaber'
'Burn, Paul L.'
_publ_section_title
;
 Organic light-emitting diodes comprising highly luminescent red-emitting
 dendrimers with carbazole-based dendrons
;
_journal_issue                   16
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4681
_journal_paper_doi               10.1039/C8TC05703F
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C42 H27 Br3 Ir N3 S3, C0.5 Cl0.83, C0.5 Cl'
_chemical_formula_sum            'C43 H27 Br3 Cl1.82 Ir N3 S3'
_chemical_formula_weight         1178.48
_chemical_name_common
'Tris[5-bromo-2-(4-methyl-2-quinolinyl)-3-thienyl]iridium (III)'
_chemical_name_systematic
'Tris[5-bromo-2-(4-methyl-2-quinolinyl)-3-thienyl]iridium (III)'
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2016-12-28
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_audit_update_record
;
2018-11-13 deposited with the CCDC.	2019-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                99.21(3)
_cell_angle_beta                 92.61(3)
_cell_angle_gamma                97.05(3)
_cell_formula_units_Z            2
_cell_length_a                   11.288(2)
_cell_length_b                   13.007(3)
_cell_length_c                   14.445(3)
_cell_measurement_reflns_used    30159
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.373
_cell_measurement_theta_min      1.431
_cell_volume                     2073.1(8)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_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_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  MX1
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.927
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30159
_diffrn_reflns_point_group_measured_fraction_full 0.927
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        25.244
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         1.431
_diffrn_source                   Synchrotron
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_description       plate
_exptl_crystal_F_000             1134
_exptl_crystal_preparation       Bromination
_exptl_crystal_recrystallization_method
'XRD quality crystals were grown from vapour diffusion of petroleum spirit 40-60 into a solution of iridium (III) complex in dichloromethane'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.596
_refine_diff_density_min         -1.613
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       0.0083(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         7817
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0586P)²+7.5108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.0982
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7328
_reflns_number_total             7817
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8tc05703f2.cif
_cod_data_source_block           p1bar_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               7237563
_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. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C1S(0.5) C2S(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C9(H9), C10(H10), C13(H13), C12(H12), C11(H11), C18(H18), C23(H23),
 C24(H24), C25(H25), C26(H26), C27(H27), C32(H32), C37(H37), C39(H39), C40(H40),
  C41(H41), C42(H42)
3.b Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c), C28(H28a,H28b,H28c), C38(H38a,H38b,H38c)
;
_shelx_shelxl_version_number     2016/6
_olex2_exptl_crystal_mounting_method 'In oil on loop.'
_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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.31916(2) 0.23349(2) 0.72321(2) 0.02391(9) Uani 1 1 d . . . .
S1 S 0.57944(13) 0.49248(10) 0.88940(9) 0.0341(3) Uani 1 1 d . . . .
Br1 Br 0.45004(7) 0.69066(4) 0.88899(4) 0.04824(17) Uani 1 1 d . . . .
C1 C 0.4027(5) 0.3723(4) 0.7868(3) 0.0266(10) Uani 1 1 d . . . .
N1 N 0.3617(4) 0.2916(3) 0.5885(3) 0.0258(8) Uani 1 1 d . . . .
Br2 Br -0.14547(6) 0.41587(7) 0.74316(5) 0.0601(2) Uani 1 1 d . . . .
S2 S 0.05354(13) 0.41319(11) 0.60204(9) 0.0342(3) Uani 1 1 d . . . .
C2 C 0.5133(5) 0.3704(4) 0.8302(3) 0.0308(11) Uani 1 1 d . . . .
N2 N 0.4949(4) 0.1916(3) 0.7724(3) 0.0280(9) Uani 1 1 d . . . .
C3 C 0.4548(6) 0.5461(4) 0.8554(4) 0.0356(12) Uani 1 1 d . . . .
N3 N 0.2123(4) 0.0757(3) 0.6778(3) 0.0271(8) Uani 1 1 d . . . .
Br3 Br 0.17988(6) 0.25762(5) 1.12286(4) 0.04470(16) Uani 1 1 d . . . .
S3 S 0.12829(12) 0.08634(11) 0.94455(9) 0.0318(3) Uani 1 1 d . . . .
C4 C 0.3689(5) 0.4767(4) 0.8021(4) 0.0338(12) Uani 1 1 d . . . .
H4 H 0.295854 0.494637 0.777998 0.041 Uiso 1 1 calc R . . .
C5 C 0.5618(5) 0.2728(4) 0.8264(3) 0.0310(11) Uani 1 1 d . . . .
C6 C 0.5357(5) 0.0950(4) 0.7644(3) 0.0294(10) Uani 1 1 d . . . .
C7 C 0.6433(5) 0.0802(4) 0.8138(4) 0.0336(11) Uani 1 1 d . . . .
C8 C 0.7129(5) 0.1686(5) 0.8690(4) 0.0379(12) Uani 1 1 d . . . .
C9 C 0.6699(5) 0.2632(5) 0.8742(4) 0.0373(12) Uani 1 1 d . . . .
H9 H 0.714413 0.323845 0.911177 0.045 Uiso 1 1 calc R . . .
C10 C 0.4726(5) 0.0083(4) 0.7035(4) 0.0348(11) Uani 1 1 d . . . .
H10 H 0.403539 0.017559 0.667268 0.042 Uiso 1 1 calc R . . .
C14 C 0.8298(7) 0.1588(6) 0.9189(6) 0.0577(18) Uani 1 1 d . . . .
H14A H 0.886727 0.137835 0.872450 0.087 Uiso 1 1 calc GR . . .
H14B H 0.816902 0.105595 0.959626 0.087 Uiso 1 1 calc GR . . .
H14C H 0.861936 0.226585 0.956986 0.087 Uiso 1 1 calc GR . . .
C13 C 0.6750(6) -0.0225(5) 0.8049(4) 0.0407(13) Uani 1 1 d . . . .
H13 H 0.744743 -0.033860 0.839163 0.049 Uiso 1 1 calc R . . .
C12 C 0.6090(6) -0.1057(5) 0.7487(4) 0.0412(13) Uani 1 1 d . . . .
H12 H 0.630910 -0.174298 0.746040 0.049 Uiso 1 1 calc R . . .
C11 C 0.5094(6) -0.0899(5) 0.6954(4) 0.0403(13) Uani 1 1 d . . . .
H11 H 0.466352 -0.147040 0.653022 0.048 Uiso 1 1 calc R . . .
C15 C 0.1743(5) 0.2967(4) 0.6943(3) 0.0273(10) Uani 1 1 d . . . .
C16 C 0.1746(5) 0.3452(4) 0.6158(3) 0.0276(10) Uani 1 1 d . . . .
C17 C -0.0025(5) 0.3724(5) 0.7006(4) 0.0384(12) Uani 1 1 d . . . .
C19 C 0.2772(5) 0.3444(4) 0.5590(3) 0.0268(10) Uani 1 1 d . . . .
C18 C 0.0669(5) 0.3119(4) 0.7421(4) 0.0309(11) Uani 1 1 d . . . .
H18 H 0.046821 0.282893 0.796529 0.037 Uiso 1 1 calc R . . .
C20 C 0.4656(5) 0.2926(4) 0.5405(3) 0.0283(10) Uani 1 1 d . . . .
C21 C 0.4819(5) 0.3475(4) 0.4628(3) 0.0299(11) Uani 1 1 d . . . .
C22 C 0.3865(5) 0.3982(4) 0.4313(4) 0.0305(11) Uani 1 1 d . . . .
C23 C 0.2862(5) 0.3961(4) 0.4809(4) 0.0302(11) Uani 1 1 d . . . .
H23 H 0.221533 0.430259 0.462208 0.036 Uiso 1 1 calc R . . .
C24 C 0.5569(5) 0.2382(4) 0.5689(4) 0.0343(12) Uani 1 1 d . . . .
H24 H 0.544679 0.196742 0.616920 0.041 Uiso 1 1 calc R . . .
C25 C 0.6648(6) 0.2448(5) 0.5270(4) 0.0410(13) Uani 1 1 d . . . .
H25 H 0.726851 0.209041 0.547859 0.049 Uiso 1 1 calc R . . .
C26 C 0.6839(6) 0.3029(5) 0.4550(4) 0.0413(13) Uani 1 1 d . . . .
H26 H 0.759576 0.308999 0.428754 0.050 Uiso 1 1 calc R . . .
C27 C 0.5929(5) 0.3515(4) 0.4218(4) 0.0336(12) Uani 1 1 d . . . .
H27 H 0.605202 0.388272 0.370523 0.040 Uiso 1 1 calc R . . .
C28 C 0.3956(6) 0.4516(5) 0.3476(4) 0.0411(13) Uani 1 1 d . . . .
H28A H 0.405452 0.400178 0.291956 0.062 Uiso 1 1 calc GR . . .
H28B H 0.464805 0.506531 0.357834 0.062 Uiso 1 1 calc GR . . .
H28C H 0.322615 0.483354 0.337960 0.062 Uiso 1 1 calc GR . . .
C29 C 0.2588(5) 0.2007(4) 0.8440(3) 0.0285(10) Uani 1 1 d . . . .
C30 C 0.1874(5) 0.1058(4) 0.8388(3) 0.0278(10) Uani 1 1 d . . . .
C31 C 0.2012(5) 0.2081(4) 0.9959(3) 0.0320(11) Uani 1 1 d . . . .
C32 C 0.2665(5) 0.2591(4) 0.9370(3) 0.0316(11) Uani 1 1 d . . . .
H32 H 0.312285 0.326272 0.955400 0.038 Uiso 1 1 calc R . . .
C33 C 0.1589(5) 0.0391(4) 0.7489(4) 0.0306(11) Uani 1 1 d . . . .
C34 C 0.1829(5) 0.0184(4) 0.5881(3) 0.0275(10) Uani 1 1 d . . . .
C35 C 0.0969(5) -0.0740(4) 0.5712(4) 0.0285(10) Uani 1 1 d . . . .
C36 C 0.0465(5) -0.1120(4) 0.6491(4) 0.0317(11) Uani 1 1 d . . . .
C37 C 0.0788(5) -0.0560(4) 0.7367(4) 0.0342(11) Uani 1 1 d . . . .
H37 H 0.047322 -0.080839 0.790157 0.041 Uiso 1 1 calc R . . .
C38 C -0.0416(6) -0.2112(5) 0.6356(4) 0.0414(14) Uani 1 1 d . . . .
H38A H -0.113248 -0.201310 0.598820 0.062 Uiso 1 1 calc GR . . .
H38B H -0.063936 -0.227035 0.697051 0.062 Uiso 1 1 calc GR . . .
H38C H -0.004904 -0.269570 0.602124 0.062 Uiso 1 1 calc GR . . .
C39 C 0.2403(5) 0.0528(4) 0.5122(4) 0.0299(10) Uani 1 1 d . . . .
H39 H 0.300742 0.111824 0.523433 0.036 Uiso 1 1 calc R . . .
C40 C 0.2099(5) 0.0017(4) 0.4215(4) 0.0344(11) Uani 1 1 d . . . .
H40 H 0.249343 0.025492 0.370645 0.041 Uiso 1 1 calc R . . .
C41 C 0.1202(5) -0.0858(4) 0.4041(4) 0.0327(11) Uani 1 1 d . . . .
H41 H 0.097214 -0.119057 0.341303 0.039 Uiso 1 1 calc R . . .
C42 C 0.0664(5) -0.1230(4) 0.4769(4) 0.0318(11) Uani 1 1 d . . . .
H42 H 0.007221 -0.182939 0.464113 0.038 Uiso 1 1 calc R . . .
Cl1S Cl 0.8880(4) 0.4745(6) 1.0461(4) 0.179(4) Uani 0.827(11) 1 d . . A 1
C1S C 0.981(2) 0.5460(15) 1.0030(17) 0.089(6) Uani 0.5 1 d . P . .
Cl2S Cl 0.6018(4) 0.0514(3) 1.0648(3) 0.1426(18) Uani 1 1 d . . . .
C2S C 0.5562(11) -0.0509(8) 1.0131(8) 0.036(2) Uani 0.5 1 d . 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'
Br Br -0.2901 2.4595 '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'
S S 0.1246 0.1234 '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_3
C1 Ir1 N1 85.51(17) .
C1 Ir1 N2 78.02(19) .
C1 Ir1 N3 169.38(16) .
N2 Ir1 N1 102.53(15) .
N3 Ir1 N1 104.70(15) .
N3 Ir1 N2 102.11(16) .
C15 Ir1 C1 91.3(2) .
C15 Ir1 N1 78.02(18) .
C15 Ir1 N2 169.17(18) .
C15 Ir1 N3 88.09(18) .
C15 Ir1 C29 91.8(2) .
C29 Ir1 C1 91.4(2) .
C29 Ir1 N1 169.26(18) .
C29 Ir1 N2 86.84(18) .
C29 Ir1 N3 78.03(19) .
C3 S1 C2 89.0(3) .
C2 C1 Ir1 115.5(4) .
C2 C1 C4 111.2(5) .
C4 C1 Ir1 133.2(4) .
C19 N1 Ir1 112.1(3) .
C19 N1 C20 117.1(4) .
C20 N1 Ir1 130.3(3) .
C17 S2 C16 89.2(3) .
C1 C2 S1 113.7(4) .
C1 C2 C5 120.1(5) .
C5 C2 S1 126.2(4) .
C5 N2 Ir1 112.1(3) .
C5 N2 C6 117.4(5) .
C6 N2 Ir1 130.0(4) .
S1 C3 Br1 119.6(3) .
C4 C3 S1 114.8(4) .
C4 C3 Br1 125.6(5) .
C33 N3 Ir1 112.3(3) .
C33 N3 C34 117.1(5) .
C34 N3 Ir1 130.1(3) .
C31 S3 C30 89.0(2) .
C1 C4 H4 124.4 .
C3 C4 C1 111.3(5) .
C3 C4 H4 124.4 .
N2 C5 C2 113.8(5) .
N2 C5 C9 122.8(5) .
C9 C5 C2 123.4(5) .
N2 C6 C7 122.1(5) .
N2 C6 C10 119.6(5) .
C10 C6 C7 118.2(5) .
C8 C7 C6 118.7(5) .
C13 C7 C6 118.1(5) .
C13 C7 C8 123.2(5) .
C7 C8 C14 121.2(6) .
C9 C8 C7 117.3(5) .
C9 C8 C14 121.5(6) .
C5 C9 H9 119.2 .
C8 C9 C5 121.6(5) .
C8 C9 H9 119.2 .
C6 C10 H10 119.4 .
C11 C10 C6 121.1(5) .
C11 C10 H10 119.4 .
C8 C14 H14A 109.5 .
C8 C14 H14B 109.5 .
C8 C14 H14C 109.5 .
H14A C14 H14B 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C7 C13 H13 118.9 .
C12 C13 C7 122.1(6) .
C12 C13 H13 118.9 .
C13 C12 H12 120.2 .
C13 C12 C11 119.7(5) .
C11 C12 H12 120.2 .
C10 C11 C12 120.5(6) .
C10 C11 H11 119.8 .
C12 C11 H11 119.8 .
C16 C15 Ir1 116.5(4) .
C16 C15 C18 109.5(5) .
C18 C15 Ir1 133.8(4) .
C15 C16 S2 114.4(4) .
C15 C16 C19 119.2(5) .
C19 C16 S2 126.0(4) .
S2 C17 Br2 119.4(3) .
C18 C17 Br2 126.3(4) .
C18 C17 S2 114.3(4) .
N1 C19 C16 113.9(4) .
N1 C19 C23 123.6(5) .
C23 C19 C16 122.4(5) .
C15 C18 H18 123.7 .
C17 C18 C15 112.6(5) .
C17 C18 H18 123.7 .
N1 C20 C21 121.8(5) .
N1 C20 C24 119.1(4) .
C24 C20 C21 119.1(5) .
C22 C21 C20 118.9(5) .
C27 C21 C20 118.7(5) .
C27 C21 C22 122.4(5) .
C21 C22 C28 121.3(5) .
C23 C22 C21 117.5(5) .
C23 C22 C28 121.2(5) .
C19 C23 H23 119.5 .
C22 C23 C19 121.1(5) .
C22 C23 H23 119.5 .
C20 C24 H24 119.9 .
C25 C24 C20 120.2(5) .
C25 C24 H24 119.9 .
C24 C25 H25 119.5 .
C24 C25 C26 121.0(6) .
C26 C25 H25 119.5 .
C25 C26 H26 120.0 .
C27 C26 C25 119.9(5) .
C27 C26 H26 120.0 .
C21 C27 H27 119.6 .
C26 C27 C21 120.9(5) .
C26 C27 H27 119.6 .
C22 C28 H28A 109.5 .
C22 C28 H28B 109.5 .
C22 C28 H28C 109.5 .
H28A C28 H28B 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
C30 C29 Ir1 116.0(4) .
C30 C29 C32 110.7(4) .
C32 C29 Ir1 133.1(4) .
C29 C30 S3 113.7(4) .
C29 C30 C33 119.5(4) .
C33 C30 S3 126.4(4) .
S3 C31 Br3 118.8(3) .
C32 C31 Br3 126.9(4) .
C32 C31 S3 114.3(4) .
C29 C32 H32 123.9 .
C31 C32 C29 112.3(5) .
C31 C32 H32 123.9 .
N3 C33 C30 114.1(5) .
N3 C33 C37 123.0(5) .
C37 C33 C30 122.9(5) .
N3 C34 C35 122.1(4) .
N3 C34 C39 118.6(5) .
C39 C34 C35 119.3(5) .
C36 C35 C34 118.6(5) .
C36 C35 C42 123.2(5) .
C42 C35 C34 118.2(5) .
C35 C36 C38 120.9(5) .
C37 C36 C35 118.2(5) .
C37 C36 C38 120.9(5) .
C33 C37 H37 119.6 .
C36 C37 C33 120.7(5) .
C36 C37 H37 119.6 .
C36 C38 H38A 109.5 .
C36 C38 H38B 109.5 .
C36 C38 H38C 109.5 .
H38A C38 H38B 109.5 .
H38A C38 H38C 109.5 .
H38B C38 H38C 109.5 .
C34 C39 H39 119.7 .
C40 C39 C34 120.6(5) .
C40 C39 H39 119.7 .
C39 C40 H40 120.0 .
C39 C40 C41 120.1(5) .
C41 C40 H40 120.0 .
C40 C41 H41 119.8 .
C42 C41 C40 120.3(5) .
C42 C41 H41 119.8 .
C35 C42 H42 119.4 .
C41 C42 C35 121.2(5) .
C41 C42 H42 119.4 .
C1S Cl1S C1S 47.4(12) 2_767
Cl1S C1S Cl1S 132.6(12) 2_767
C2S Cl2S C2S 67.3(7) 2_657
Cl2S C2S Cl2S 112.7(7) 2_657
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C1 1.991(5) .
Ir1 N1 2.249(4) .
Ir1 N2 2.236(4) .
Ir1 N3 2.233(4) .
Ir1 C15 1.975(5) .
Ir1 C29 1.991(5) .
S1 C2 1.740(5) .
S1 C3 1.730(6) .
Br1 C3 1.874(5) .
C1 C2 1.376(8) .
C1 C4 1.441(7) .
N1 C19 1.335(7) .
N1 C20 1.389(6) .
Br2 C17 1.872(5) .
S2 C16 1.737(5) .
S2 C17 1.718(6) .
C2 C5 1.437(7) .
N2 C5 1.334(7) .
N2 C6 1.380(6) .
C3 C4 1.358(8) .
N3 C33 1.337(6) .
N3 C34 1.392(6) .
Br3 C31 1.881(5) .
S3 C30 1.737(5) .
S3 C31 1.727(6) .
C4 H4 0.9500 .
C5 C9 1.405(8) .
C6 C7 1.429(8) .
C6 C10 1.408(8) .
C7 C8 1.415(8) .
C7 C13 1.413(8) .
C8 C9 1.370(8) .
C8 C14 1.504(9) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C10 C11 1.380(8) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C13 H13 0.9500 .
C13 C12 1.360(9) .
C12 H12 0.9500 .
C12 C11 1.389(9) .
C11 H11 0.9500 .
C15 C16 1.384(7) .
C15 C18 1.441(7) .
C16 C19 1.450(7) .
C17 C18 1.361(8) .
C19 C23 1.404(7) .
C18 H18 0.9500 .
C20 C21 1.431(7) .
C20 C24 1.401(8) .
C21 C22 1.423(8) .
C21 C27 1.409(7) .
C22 C23 1.367(7) .
C22 C28 1.490(7) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C24 C25 1.384(8) .
C25 H25 0.9500 .
C25 C26 1.389(8) .
C26 H26 0.9500 .
C26 C27 1.377(9) .
C27 H27 0.9500 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.378(7) .
C29 C32 1.427(7) .
C30 C33 1.440(7) .
C31 C32 1.352(7) .
C32 H32 0.9500 .
C33 C37 1.422(8) .
C34 C35 1.430(7) .
C34 C39 1.405(7) .
C35 C36 1.415(7) .
C35 C42 1.416(7) .
C36 C37 1.365(8) .
C36 C38 1.509(7) .
C37 H37 0.9500 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39 0.9500 .
C39 C40 1.379(7) .
C40 H40 0.9500 .
C40 C41 1.409(8) .
C41 H41 0.9500 .
C41 C42 1.363(8) .
C42 H42 0.9500 .
Cl1S C1S 1.70(3) 2_767
Cl1S C1S 1.54(3) .
Cl2S C2S 1.439(12) .
Cl2S C2S 2.064(13) 2_657
