# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p1bar_b
_database_code_depnum_ccdc_archive 'CCDC 1878641'
loop_
_audit_author_name
_audit_author_address
'Jack Clegg'
;The University of Queensalnd
Australia
;
_audit_update_record             
;
2018-11-13 deposited with the CCDC.	2019-03-28 downloaded from the CCDC.
;
_audit_creation_date             2017-02-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            
'Tris[2-(4-methyl-2-quinolinyl)-3-thienyl-]iridium (III)'
_chemical_name_systematic        
'Tris[2-(4-methyl-2-quinolinyl)-3-thienyl-]iridium (III)'
_chemical_formula_moiety         'C42 H30 Ir N3 S3, C Cl2'
_chemical_formula_sum            'C40 H30 Cl2 Ir N6 S3'
_chemical_formula_weight         953.98
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.047(2)
_cell_length_b                   15.964(3)
_cell_length_c                   21.775(4)
_cell_angle_alpha                83.03(3)
_cell_angle_beta                 81.84(3)
_cell_angle_gamma                77.02(3)
_cell_volume                     3688.2(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    51255
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.375
_cell_measurement_theta_min      0.949
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.975
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_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    1.718
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1884
_exptl_crystal_preparation       Cyclometallation
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.910
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            51255
_diffrn_reflns_point_group_measured_fraction_full 0.910
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        25.244
_diffrn_reflns_theta_max         26.375
_diffrn_reflns_theta_min         0.949
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_source                   Synchrotron
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12310
_reflns_number_total             13663
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.833
_refine_diff_density_min         -1.832
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.0119(3)
_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   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1000
_refine_ls_number_reflns         13663
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.056
_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)+(0.0337P)²+14.5618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0915
_refine_special_details          ?
_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
 Sof(Cl2B)=Sof(C1AB)=Sof(Cl1B)=1-FVAR(1)
 Sof(Cl1A)=Sof(Cl2A)=Sof(C1AA)=FVAR(1)
 Sof(Cl0B)=Sof(C0AB)=Sof(Cl3A)=1-FVAR(2)
 Sof(Cl1)=Sof(Cl0A)=Sof(C0AA)=FVAR(2)
3.a Aromatic/amide H refined with riding coordinates:
 C4AA(H4AA), C3AA(H3AA), C4(H4), C6AA(H6AA), C10(H10), C5AA(H5AA), C12(H12),
 C13(H13), C16(H16), C18(H18), C22(H22), C23(H23), C24(H24), C25(H25), C28(H28),
  C27(H27), C31(H31), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41),
 C42(H42), C47(H47), C49(H49), C50(H50), C51(H51), C52(H52), C54(H54), C55(H55),
  C60(H60), C62(H62), C63(H63), C64(H64), C65(H65), C67(H67), C68(H68),
 C70(H70), C74(H74), C75(H75), C76(H76), C77(H77)
3.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C26(H26A,H26B,H26C), C35(H35A,H35B,H35C), C48(H48A,H48B,
 H48C), C61(H61A,H61B,H61C), C78(H78A,H78B,H78C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.22421(2) 0.80901(2) 0.15905(2) 0.03078(8) Uani 1 1 d . . . . .
C4AA C 0.5682(5) 0.8398(4) 0.2142(3) 0.0449(13) Uani 1 1 d . . . . .
H4AA H 0.652493 0.817622 0.221880 0.054 Uiso 1 1 calc R . . . .
S1 S 0.47148(15) 0.56759(12) 0.08992(11) 0.0661(5) Uani 1 1 d . . . . .
C1 C 0.3133(5) 0.6871(4) 0.1480(3) 0.0417(12) Uani 1 1 d . . . . .
S2 S 0.49001(12) 0.94478(9) 0.22387(7) 0.0396(3) Uani 1 1 d . . . . .
Ir2 Ir 0.62023(2) 0.31623(2) 0.35390(2) 0.02878(8) Uani 1 1 d . . . . .
C2 C 0.3911(5) 0.6750(4) 0.0933(3) 0.0460(14) Uani 1 1 d . . . . .
N2 N 0.3265(4) 0.8215(3) 0.0627(2) 0.0397(10) Uani 1 1 d . . . . .
C3 C 0.3734(5) 0.8400(3) 0.1851(3) 0.0379(11) Uani 1 1 d . . . . .
S3 S 0.00945(16) 0.70960(11) 0.33191(7) 0.0542(4) Uani 1 1 d . . . . .
C3AA C 0.3189(5) 0.6081(4) 0.1867(3) 0.0493(15) Uani 1 1 d . . . . .
H3AA H 0.271835 0.603809 0.226537 0.059 Uiso 1 1 calc R . . . .
S4 S 0.76547(15) 0.37707(9) 0.15449(7) 0.0466(3) Uani 1 1 d . . . . .
C4 C 0.3974(6) 0.5394(4) 0.1615(4) 0.063(2) Uani 1 1 d . . . . .
H4 H 0.409989 0.482284 0.181360 0.076 Uiso 1 1 calc R . . . .
N4 N 0.1522(4) 0.9474(3) 0.1773(2) 0.0321(9) Uani 1 1 d . . . . .
C5 C 0.1572(5) 0.7792(3) 0.2463(3) 0.0402(12) Uani 1 1 d . . . . .
S5 S 0.34718(12) 0.15668(10) 0.33206(8) 0.0453(3) Uani 1 1 d . . . . .
C2AA C 0.4046(5) 0.7459(4) 0.0484(3) 0.0452(14) Uani 1 1 d . . . . .
S6 S 0.35626(13) 0.55985(9) 0.40730(8) 0.0469(3) Uani 1 1 d . . . . .
C6 C 0.3372(5) 0.8944(4) 0.0230(3) 0.0439(13) Uani 1 1 d . . . . .
N6 N 0.0552(4) 0.7613(3) 0.1461(2) 0.0327(9) Uani 1 1 d . . . . .
C7 C 0.6496(5) 0.3268(3) 0.2611(2) 0.0352(11) Uani 1 1 d . . . . .
C7AA C 0.4314(6) 0.8922(6) -0.0295(3) 0.0595(19) Uani 1 1 d . . . . .
N8 N 0.7933(4) 0.3697(3) 0.3358(2) 0.0336(9) Uani 1 1 d . . . . .
C8 C 0.5097(6) 0.8106(6) -0.0431(3) 0.067(2) Uani 1 1 d . . . . .
C9 C 0.4648(5) 0.2738(3) 0.3507(2) 0.0326(10) Uani 1 1 d . . . . .
C6AA C 0.4941(6) 0.7401(6) -0.0045(3) 0.0622(19) Uani 1 1 d . . . . .
H6AA H 0.544556 0.685387 -0.013328 0.075 Uiso 1 1 calc R . . . .
N10 N 0.6951(4) 0.1736(3) 0.3508(2) 0.0309(9) Uani 1 1 d . . . . .
C10 C 0.2530(6) 0.9724(4) 0.0338(3) 0.0487(14) Uani 1 1 d . . . . .
H10 H 0.186243 0.973846 0.066616 0.058 Uiso 1 1 calc R . . . .
C11 C 0.5226(5) 0.4372(3) 0.3553(3) 0.0351(11) Uani 1 1 d . . . . .
C5AA C 0.2663(8) 1.0467(5) -0.0028(3) 0.066(2) Uani 1 1 d . . . . .
H5AA H 0.208643 1.099442 0.004663 0.079 Uiso 1 1 calc R . . . .
N12 N 0.5526(4) 0.3243(3) 0.4557(2) 0.0321(9) Uani 1 1 d . . . . .
C12 C 0.3653(9) 1.0451(7) -0.0515(4) 0.082(3) Uani 1 1 d . . . . .
H12 H 0.376822 1.097112 -0.075505 0.099 Uiso 1 1 calc R . . . .
C13 C 0.4442(8) 0.9693(7) -0.0642(4) 0.077(3) Uani 1 1 d . . . . .
H13 H 0.509727 0.968963 -0.097629 0.093 Uiso 1 1 calc R . . . .
C14 C 0.6088(7) 0.8027(9) -0.0992(4) 0.105(4) Uani 1 1 d . . . . .
H14A H 0.571312 0.831375 -0.136529 0.157 Uiso 1 1 calc GR . . . .
H14B H 0.642821 0.741559 -0.104864 0.157 Uiso 1 1 calc GR . . . .
H14C H 0.676315 0.830102 -0.092588 0.157 Uiso 1 1 calc GR . . . .
C15 C 0.3582(5) 0.9233(3) 0.1999(2) 0.0348(11) Uani 1 1 d . . . . .
C16 C 0.4966(5) 0.7930(4) 0.1946(3) 0.0434(13) Uani 1 1 d . . . . .
H16 H 0.525390 0.733848 0.187664 0.052 Uiso 1 1 calc R . . . .
C17 C 0.2382(5) 0.9825(3) 0.1949(2) 0.0318(10) Uani 1 1 d . . . . .
C18 C 0.2152(5) 1.0699(3) 0.2075(2) 0.0366(11) Uani 1 1 d . . . . .
H18 H 0.280566 1.092075 0.219334 0.044 Uiso 1 1 calc R . . . .
C19 C 0.1009(5) 1.1227(3) 0.2030(2) 0.0348(11) Uani 1 1 d . . . . .
C20 C 0.0039(5) 1.0862(3) 0.1885(2) 0.0324(10) Uani 1 1 d . . . . .
C22 C -0.0611(5) 0.9628(3) 0.1577(3) 0.0412(12) Uani 1 1 d . . . . .
H22 H -0.041663 0.904913 0.146931 0.049 Uiso 1 1 calc R . . . .
C21 C 0.0323(5) 0.9983(3) 0.1744(2) 0.0329(10) Uani 1 1 d . . . . .
C23 C -0.1821(5) 1.0108(4) 0.1565(3) 0.0442(13) Uani 1 1 d . . . . .
H23 H -0.245176 0.985623 0.145401 0.053 Uiso 1 1 calc R . . . .
C24 C -0.2115(5) 1.0959(4) 0.1715(3) 0.0415(12) Uani 1 1 d . . . . .
H24 H -0.294889 1.128251 0.171175 0.050 Uiso 1 1 calc R . . . .
C25 C -0.1217(5) 1.1332(3) 0.1866(2) 0.0361(11) Uani 1 1 d . . . . .
H25 H -0.143155 1.191644 0.196106 0.043 Uiso 1 1 calc R . . . .
C26 C 0.0785(6) 1.2165(3) 0.2141(3) 0.0424(12) Uani 1 1 d . . . . .
H26A H 0.156619 1.229872 0.222444 0.064 Uiso 1 1 calc GR . . . .
H26B H 0.014877 1.228161 0.249991 0.064 Uiso 1 1 calc GR . . . .
H26C H 0.049435 1.252443 0.177088 0.064 Uiso 1 1 calc GR . . . .
C28 C 0.1245(6) 0.7530(4) 0.3541(3) 0.0536(17) Uani 1 1 d . . . . .
H28 H 0.137590 0.753147 0.396263 0.064 Uiso 1 1 calc R . . . .
C27 C 0.1938(6) 0.7867(4) 0.3053(3) 0.0459(14) Uani 1 1 d . . . . .
H27 H 0.260742 0.812953 0.309762 0.055 Uiso 1 1 calc R . . . .
C29 C 0.0562(5) 0.7394(4) 0.2539(2) 0.0412(13) Uani 1 1 d . . . . .
C30 C 0.0028(5) 0.7268(3) 0.2006(2) 0.0361(11) Uani 1 1 d . . . . .
C31 C -0.0936(5) 0.6817(3) 0.2020(3) 0.0409(13) Uani 1 1 d . . . . .
H31 H -0.128534 0.658575 0.241079 0.049 Uiso 1 1 calc R . . . .
C32 C -0.1382(5) 0.6701(3) 0.1491(3) 0.0414(13) Uani 1 1 d . . . . .
C33 C -0.0842(5) 0.7063(3) 0.0908(3) 0.0397(12) Uani 1 1 d . . . . .
C34 C 0.0124(5) 0.7520(3) 0.0916(3) 0.0360(11) Uani 1 1 d . . . . .
C35 C -0.2371(5) 0.6183(4) 0.1506(4) 0.0542(16) Uani 1 1 d . . . . .
H35A H -0.200715 0.565313 0.130307 0.081 Uiso 1 1 calc GR . . . .
H35B H -0.305822 0.652506 0.128464 0.081 Uiso 1 1 calc GR . . . .
H35C H -0.269019 0.603446 0.193929 0.081 Uiso 1 1 calc GR . . . .
C36 C -0.1218(6) 0.6980(4) 0.0331(3) 0.0505(15) Uani 1 1 d . . . . .
H36 H -0.186933 0.668310 0.032142 0.061 Uiso 1 1 calc R . . . .
C37 C -0.0666(7) 0.7318(5) -0.0216(3) 0.0590(17) Uani 1 1 d . . . . .
H37 H -0.091239 0.723918 -0.060224 0.071 Uiso 1 1 calc R . . . .
C38 C 0.0268(6) 0.7783(5) -0.0204(3) 0.0559(16) Uani 1 1 d . . . . .
H38 H 0.063799 0.803106 -0.058314 0.067 Uiso 1 1 calc R . . . .
C39 C 0.0647(5) 0.7880(4) 0.0348(3) 0.0431(13) Uani 1 1 d . . . . .
H39 H 0.127797 0.819767 0.034753 0.052 Uiso 1 1 calc R . . . .
C40 C 0.7486(5) 0.3646(3) 0.2354(2) 0.0366(11) Uani 1 1 d . . . . .
C41 C 0.5876(5) 0.3077(3) 0.2131(3) 0.0385(12) Uani 1 1 d . . . . .
H41 H 0.517112 0.281465 0.221075 0.046 Uiso 1 1 calc R . . . .
C42 C 0.6397(6) 0.3310(4) 0.1541(3) 0.0472(14) Uani 1 1 d . . . . .
H42 H 0.609317 0.322427 0.117185 0.057 Uiso 1 1 calc R . . . .
C43 C 0.8244(5) 0.3894(3) 0.2752(3) 0.0349(11) Uani 1 1 d . . . . .
C44 C 0.8652(5) 0.3893(3) 0.3769(3) 0.0350(11) Uani 1 1 d . . . . .
C45 C 0.9706(5) 0.4284(3) 0.3558(3) 0.0370(11) Uani 1 1 d . . . . .
C46 C 0.9992(5) 0.4492(3) 0.2907(3) 0.0399(12) Uani 1 1 d . . . . .
C47 C 0.9257(5) 0.4304(3) 0.2523(3) 0.0393(12) Uani 1 1 d . . . . .
H47 H 0.941928 0.444852 0.208736 0.047 Uiso 1 1 calc R . . . .
C48 C 1.1084(5) 0.4901(4) 0.2653(3) 0.0512(15) Uani 1 1 d . . . . .
H48A H 1.186557 0.449282 0.273076 0.077 Uiso 1 1 calc GR . . . .
H48B H 1.102185 0.542379 0.285956 0.077 Uiso 1 1 calc GR . . . .
H48C H 1.107638 0.505232 0.220354 0.077 Uiso 1 1 calc GR . . . .
C49 C 1.0439(5) 0.4420(4) 0.4005(3) 0.0428(13) Uani 1 1 d . . . . .
H49 H 1.112372 0.469382 0.387195 0.051 Uiso 1 1 calc R . . . .
C50 C 1.0190(5) 0.4171(4) 0.4616(3) 0.0505(15) Uani 1 1 d . . . . .
H50 H 1.071638 0.424728 0.490445 0.061 Uiso 1 1 calc R . . . .
C51 C 0.9141(5) 0.3795(5) 0.4827(3) 0.0504(15) Uani 1 1 d . . . . .
H51 H 0.896230 0.362272 0.525711 0.061 Uiso 1 1 calc R . . . .
C52 C 0.8387(5) 0.3678(4) 0.4413(3) 0.0430(13) Uani 1 1 d . . . . .
H52 H 0.766723 0.344792 0.456353 0.052 Uiso 1 1 calc R . . . .
C53 C 0.4534(5) 0.4577(3) 0.4108(3) 0.0391(12) Uani 1 1 d . . . . .
C54 C 0.4995(5) 0.5089(3) 0.3092(3) 0.0451(13) Uani 1 1 d . . . . .
H54 H 0.539829 0.508633 0.267688 0.054 Uiso 1 1 calc R . . . .
C55 C 0.4139(6) 0.5775(4) 0.3309(3) 0.0510(15) Uani 1 1 d . . . . .
H55 H 0.388637 0.630058 0.306037 0.061 Uiso 1 1 calc R . . . .
C56 C 0.4633(5) 0.3957(3) 0.4645(3) 0.0361(11) Uani 1 1 d . . . . .
C57 C 0.5700(5) 0.2625(4) 0.5053(2) 0.0357(11) Uani 1 1 d . . . . .
C58 C 0.4939(5) 0.2706(4) 0.5638(3) 0.0395(12) Uani 1 1 d . . . . .
C59 C 0.3964(5) 0.3459(4) 0.5714(3) 0.0456(14) Uani 1 1 d . . . . .
C60 C 0.3843(5) 0.4071(4) 0.5214(3) 0.0435(13) Uani 1 1 d . . . . .
H60 H 0.321427 0.458346 0.524991 0.052 Uiso 1 1 calc R . . . .
C61 C 0.3124(6) 0.3569(5) 0.6315(3) 0.0585(17) Uani 1 1 d . . . . .
H61A H 0.265843 0.310380 0.639916 0.088 Uiso 1 1 calc GR . . . .
H61B H 0.253461 0.412729 0.628410 0.088 Uiso 1 1 calc GR . . . .
H61C H 0.362822 0.354662 0.665444 0.088 Uiso 1 1 calc GR . . . .
C62 C 0.6667(5) 0.1896(4) 0.4989(3) 0.0477(14) Uani 1 1 d . . . . .
H62 H 0.718980 0.184175 0.460393 0.057 Uiso 1 1 calc R . . . .
C63 C 0.6886(6) 0.1256(5) 0.5468(3) 0.066(2) Uani 1 1 d . . . . .
H63 H 0.755378 0.076913 0.541213 0.079 Uiso 1 1 calc R . . . .
C64 C 0.6118(6) 0.1323(5) 0.6039(3) 0.0586(19) Uani 1 1 d . . . . .
H64 H 0.624802 0.087443 0.636666 0.070 Uiso 1 1 calc R . . . .
C65 C 0.5182(5) 0.2037(4) 0.6121(3) 0.0483(14) Uani 1 1 d . . . . .
H65 H 0.468166 0.208527 0.651305 0.058 Uiso 1 1 calc R . . . .
C66 C 0.4829(4) 0.1876(3) 0.3433(3) 0.0338(11) Uani 1 1 d . . . . .
C67 C 0.3368(5) 0.3149(4) 0.3492(3) 0.0418(12) Uani 1 1 d . . . . .
H67 H 0.305282 0.374273 0.354718 0.050 Uiso 1 1 calc R . . . .
C68 C 0.2637(5) 0.2605(4) 0.3392(3) 0.0476(14) Uani 1 1 d . . . . .
H68 H 0.176451 0.278068 0.336423 0.057 Uiso 1 1 calc R . . . .
C69 C 0.6057(5) 0.1330(3) 0.3420(2) 0.0325(10) Uani 1 1 d . . . . .
C70 C 0.6309(5) 0.0444(3) 0.3339(3) 0.0390(12) Uani 1 1 d . . . . .
H70 H 0.564007 0.018101 0.329270 0.047 Uiso 1 1 calc R . . . .
C71 C 0.7479(5) -0.0040(3) 0.3327(3) 0.0411(13) Uani 1 1 d . . . . .
C72 C 0.8460(5) 0.0369(3) 0.3424(3) 0.0407(13) Uani 1 1 d . . . . .
C73 C 0.8148(4) 0.1249(3) 0.3528(2) 0.0331(11) Uani 1 1 d . . . . .
C74 C 0.9086(5) 0.1637(4) 0.3668(3) 0.0403(13) Uani 1 1 d . . . . .
H74 H 0.889704 0.223202 0.373486 0.048 Uiso 1 1 calc R . . . .
C75 C 1.0281(5) 0.1156(4) 0.3709(3) 0.0514(16) Uani 1 1 d . . . . .
H75 H 1.089899 0.141758 0.382184 0.062 Uiso 1 1 calc R . . . .
C76 C 1.0597(5) 0.0287(4) 0.3588(3) 0.0554(18) Uani 1 1 d . . . . .
H76 H 1.143262 -0.003008 0.359872 0.066 Uiso 1 1 calc R . . . .
C77 C 0.9704(5) -0.0097(4) 0.3455(3) 0.0500(16) Uani 1 1 d . . . . .
H77 H 0.991545 -0.069007 0.338166 0.060 Uiso 1 1 calc R . . . .
C78 C 0.7745(6) -0.0986(4) 0.3226(3) 0.0554(16) Uani 1 1 d . . . . .
H78A H 0.696356 -0.115244 0.317840 0.083 Uiso 1 1 calc GR . . . .
H78B H 0.810886 -0.133000 0.358505 0.083 Uiso 1 1 calc GR . . . .
H78C H 0.833474 -0.109099 0.284845 0.083 Uiso 1 1 calc GR . . . .
Cl1A Cl 1.1295(4) 0.1578(4) 0.51115(19) 0.0904(15) Uani 0.572(5) 1 d . . P A 1
Cl2A Cl 1.3930(4) 0.0820(3) 0.50917(19) 0.0819(13) Uani 0.572(5) 1 d . . P A 1
C1AA C 1.2811(16) 0.1801(10) 0.5032(9) 0.055(4) Uani 0.572(5) 1 d . . P A 1
Cl2B Cl 1.1872(6) 0.2301(4) 0.5115(3) 0.090(2) Uani 0.428(5) 1 d . . P A 2
C1AB C 1.3236(18) 0.1521(11) 0.5003(11) 0.045(4) Uani 0.428(5) 1 d . . P A 2
Cl1B Cl 1.3010(6) 0.0510(3) 0.4926(2) 0.0860(19) Uani 0.428(5) 1 d . . P A 2
Cl1 Cl -0.2684(3) 0.4991(3) 0.00706(16) 0.0486(9) Uani 0.533(7) 1 d . . P B 1
Cl0A Cl -0.0665(4) 0.5305(3) -0.0858(2) 0.0850(18) Uani 0.533(7) 1 d . . P B 1
C0AA C -0.1603(19) 0.4626(15) -0.0541(9) 0.048(5) Uani 0.533(7) 1 d . . P B 1
Cl0B Cl -0.2032(9) 0.5863(4) -0.1047(3) 0.119(3) Uani 0.467(7) 1 d . . P B 2
C0AB C -0.169(4) 0.470(3) -0.0756(13) 0.098(13) Uani 0.467(7) 1 d . . P B 2
Cl3A Cl -0.1990(11) 0.4667(6) 0.0064(3) 0.113(3) Uani 0.467(7) 1 d . . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C1 2.001(5) . ?
Ir1 N2 2.247(5) . ?
Ir1 C3 1.996(6) . ?
Ir1 N4 2.237(4) . ?
Ir1 C5 1.980(6) . ?
Ir1 N6 2.234(4) . ?
C4AA H4AA 0.9500 . ?
C4AA S2 1.727(6) . ?
C4AA C16 1.343(9) . ?
S1 C2 1.749(6) . ?
S1 C4 1.714(9) . ?
C1 C2 1.374(9) . ?
C1 C3AA 1.422(8) . ?
S2 C15 1.730(5) . ?
Ir2 C7 1.993(5) . ?
Ir2 N8 2.232(4) . ?
Ir2 C9 1.995(5) . ?
Ir2 N10 2.247(4) . ?
Ir2 C11 1.991(5) . ?
Ir2 N12 2.247(4) . ?
C2 C2AA 1.424(9) . ?
N2 C2AA 1.358(8) . ?
N2 C6 1.380(7) . ?
C3 C15 1.374(8) . ?
C3 C16 1.429(7) . ?
S3 C28 1.726(8) . ?
S3 C29 1.744(5) . ?
C3AA H3AA 0.9500 . ?
C3AA C4 1.355(9) . ?
S4 C40 1.738(5) . ?
S4 C42 1.713(7) . ?
C4 H4 0.9500 . ?
N4 C17 1.326(7) . ?
N4 C21 1.395(6) . ?
C5 C27 1.426(8) . ?
C5 C29 1.384(8) . ?
S5 C66 1.736(5) . ?
S5 C68 1.719(6) . ?
C2AA C6AA 1.405(8) . ?
S6 C53 1.739(5) . ?
S6 C55 1.708(7) . ?
C6 C7AA 1.430(8) . ?
C6 C10 1.400(9) . ?
N6 C30 1.355(6) . ?
N6 C34 1.372(7) . ?
C7 C40 1.384(8) . ?
C7 C41 1.425(8) . ?
C7AA C8 1.431(12) . ?
C7AA C13 1.389(11) . ?
N8 C43 1.333(7) . ?
N8 C44 1.382(7) . ?
C8 C6AA 1.348(12) . ?
C8 C14 1.519(9) . ?
C9 C66 1.372(7) . ?
C9 C67 1.422(7) . ?
C6AA H6AA 0.9500 . ?
N10 C69 1.342(6) . ?
N10 C73 1.379(6) . ?
C10 H10 0.9500 . ?
C10 C5AA 1.371(9) . ?
C11 C53 1.368(8) . ?
C11 C54 1.430(8) . ?
C5AA H5AA 0.9500 . ?
C5AA C12 1.410(12) . ?
N12 C56 1.343(7) . ?
N12 C57 1.375(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.355(14) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.455(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.414(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.361(7) . ?
C19 C20 1.416(8) . ?
C19 C26 1.505(7) . ?
C20 C21 1.430(7) . ?
C20 C25 1.425(7) . ?
C22 H22 0.9500 . ?
C22 C21 1.393(8) . ?
C22 C23 1.386(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.361(8) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C27 1.350(9) . ?
C27 H27 0.9500 . ?
C29 C30 1.430(8) . ?
C30 C31 1.408(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.363(9) . ?
C32 C33 1.436(8) . ?
C32 C35 1.506(8) . ?
C33 C34 1.425(7) . ?
C33 C36 1.409(9) . ?
C34 C39 1.402(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C37 1.367(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.403(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.365(9) . ?
C39 H39 0.9500 . ?
C40 C43 1.430(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.374(8) . ?
C42 H42 0.9500 . ?
C43 C47 1.421(7) . ?
C44 C45 1.435(7) . ?
C44 C52 1.408(8) . ?
C45 C46 1.424(8) . ?
C45 C49 1.417(8) . ?
C46 C47 1.346(8) . ?
C46 C48 1.504(7) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49 0.9500 . ?
C49 C50 1.348(9) . ?
C50 H50 0.9500 . ?
C50 C51 1.417(8) . ?
C51 H51 0.9500 . ?
C51 C52 1.364(9) . ?
C52 H52 0.9500 . ?
C53 C56 1.437(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.360(8) . ?
C55 H55 0.9500 . ?
C56 C60 1.416(8) . ?
C57 C58 1.426(7) . ?
C57 C62 1.397(8) . ?
C58 C59 1.431(8) . ?
C58 C65 1.413(8) . ?
C59 C60 1.372(9) . ?
C59 C61 1.497(8) . ?
C60 H60 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62 0.9500 . ?
C62 C63 1.375(8) . ?
C63 H63 0.9500 . ?
C63 C64 1.403(9) . ?
C64 H64 0.9500 . ?
C64 C65 1.367(10) . ?
C65 H65 0.9500 . ?
C66 C69 1.436(7) . ?
C67 H67 0.9500 . ?
C67 C68 1.366(8) . ?
C68 H68 0.9500 . ?
C69 C70 1.408(7) . ?
C70 H70 0.9500 . ?
C70 C71 1.347(8) . ?
C71 C72 1.437(9) . ?
C71 C78 1.510(8) . ?
C72 C73 1.409(8) . ?
C72 C77 1.414(7) . ?
C73 C74 1.405(8) . ?
C74 H74 0.9500 . ?
C74 C75 1.379(7) . ?
C75 H75 0.9500 . ?
C75 C76 1.400(10) . ?
C76 H76 0.9500 . ?
C76 C77 1.352(10) . ?
C77 H77 0.9500 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
Cl1A C1AA 1.770(19) . ?
Cl2A C1AA 1.768(15) . ?
Cl2B C1AB 1.734(18) . ?
C1AB Cl1B 1.719(19) . ?
Cl1 C0AA 1.722(19) . ?
Cl0A C0AA 1.69(2) . ?
Cl0B C0AB 1.87(4) . ?
C0AB Cl3A 1.77(3) . ?

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
_geom_angle_publ_flag
C1 Ir1 N2 78.0(2) . . ?
C1 Ir1 N4 170.84(19) . . ?
C1 Ir1 N6 83.91(19) . . ?
C3 Ir1 C1 93.1(2) . . ?
C3 Ir1 N2 84.10(19) . . ?
C3 Ir1 N4 77.82(19) . . ?
C3 Ir1 N6 170.07(19) . . ?
N4 Ir1 N2 101.72(17) . . ?
C5 Ir1 C1 92.7(2) . . ?
C5 Ir1 N2 169.84(19) . . ?
C5 Ir1 C3 92.5(2) . . ?
C5 Ir1 N4 86.85(19) . . ?
C5 Ir1 N6 78.2(2) . . ?
N6 Ir1 N2 104.42(16) . . ?
N6 Ir1 N4 104.92(15) . . ?
S2 C4AA H4AA 123.7 . . ?
C16 C4AA H4AA 123.7 . . ?
C16 C4AA S2 112.5(4) . . ?
C4 S1 C2 90.7(3) . . ?
C2 C1 Ir1 115.4(4) . . ?
C2 C1 C3AA 110.9(5) . . ?
C3AA C1 Ir1 133.6(5) . . ?
C4AA S2 C15 90.0(3) . . ?
C7 Ir2 N8 78.2(2) . . ?
C7 Ir2 C9 89.9(2) . . ?
C7 Ir2 N10 87.42(18) . . ?
C7 Ir2 N12 168.63(17) . . ?
N8 Ir2 N10 102.90(15) . . ?
N8 Ir2 N12 106.39(16) . . ?
C9 Ir2 N8 167.88(19) . . ?
C9 Ir2 N10 78.24(17) . . ?
C9 Ir2 N12 85.01(18) . . ?
C11 Ir2 C7 92.2(2) . . ?
C11 Ir2 N8 87.69(18) . . ?
C11 Ir2 C9 90.8(2) . . ?
C11 Ir2 N10 169.06(18) . . ?
C11 Ir2 N12 77.8(2) . . ?
N12 Ir2 N10 101.42(15) . . ?
C1 C2 S1 112.1(5) . . ?
C1 C2 C2AA 120.8(5) . . ?
C2AA C2 S1 127.0(5) . . ?
C2AA N2 Ir1 111.4(4) . . ?
C2AA N2 C6 117.6(5) . . ?
C6 N2 Ir1 129.9(4) . . ?
C15 C3 Ir1 116.2(4) . . ?
C15 C3 C16 109.8(5) . . ?
C16 C3 Ir1 134.0(4) . . ?
C28 S3 C29 90.1(3) . . ?
C1 C3AA H3AA 123.0 . . ?
C4 C3AA C1 114.0(7) . . ?
C4 C3AA H3AA 123.0 . . ?
C42 S4 C40 90.4(3) . . ?
S1 C4 H4 123.9 . . ?
C3AA C4 S1 112.2(6) . . ?
C3AA C4 H4 123.9 . . ?
C17 N4 Ir1 112.7(3) . . ?
C17 N4 C21 117.9(4) . . ?
C21 N4 Ir1 129.3(4) . . ?
C27 C5 Ir1 133.6(5) . . ?
C29 C5 Ir1 115.9(4) . . ?
C29 C5 C27 110.5(5) . . ?
C68 S5 C66 90.2(3) . . ?
N2 C2AA C2 113.8(5) . . ?
N2 C2AA C6AA 122.5(6) . . ?
C6AA C2AA C2 123.6(6) . . ?
C55 S6 C53 89.7(3) . . ?
N2 C6 C7AA 121.7(6) . . ?
N2 C6 C10 119.3(5) . . ?
C10 C6 C7AA 119.0(6) . . ?
C30 N6 Ir1 111.6(4) . . ?
C30 N6 C34 119.0(5) . . ?
C34 N6 Ir1 128.8(3) . . ?
C40 C7 Ir2 115.2(4) . . ?
C40 C7 C41 110.2(5) . . ?
C41 C7 Ir2 134.6(4) . . ?
C6 C7AA C8 118.3(6) . . ?
C13 C7AA C6 118.7(8) . . ?
C13 C7AA C8 123.0(7) . . ?
C43 N8 Ir2 112.0(4) . . ?
C43 N8 C44 117.5(4) . . ?
C44 N8 Ir2 130.3(3) . . ?
C7AA C8 C14 121.3(8) . . ?
C6AA C8 C7AA 118.4(6) . . ?
C6AA C8 C14 120.2(9) . . ?
C66 C9 Ir2 115.2(4) . . ?
C66 C9 C67 110.7(5) . . ?
C67 C9 Ir2 133.9(4) . . ?
C2AA C6AA H6AA 119.3 . . ?
C8 C6AA C2AA 121.3(7) . . ?
C8 C6AA H6AA 119.3 . . ?
C69 N10 Ir2 111.4(3) . . ?
C69 N10 C73 117.7(4) . . ?
C73 N10 Ir2 130.8(3) . . ?
C6 C10 H10 119.8 . . ?
C5AA C10 C6 120.4(7) . . ?
C5AA C10 H10 119.8 . . ?
C53 C11 Ir2 115.6(4) . . ?
C53 C11 C54 109.9(5) . . ?
C54 C11 Ir2 134.3(4) . . ?
C10 C5AA H5AA 120.0 . . ?
C10 C5AA C12 120.1(9) . . ?
C12 C5AA H5AA 120.0 . . ?
C56 N12 Ir2 110.7(3) . . ?
C56 N12 C57 117.7(4) . . ?
C57 N12 Ir2 130.2(3) . . ?
C5AA C12 H12 119.9 . . ?
C13 C12 C5AA 120.1(7) . . ?
C13 C12 H12 119.9 . . ?
C7AA C13 H13 119.3 . . ?
C12 C13 C7AA 121.4(7) . . ?
C12 C13 H13 119.3 . . ?
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 . . ?
C3 C15 S2 113.6(4) . . ?
C3 C15 C17 119.2(5) . . ?
C17 C15 S2 127.2(4) . . ?
C4AA C16 C3 114.1(5) . . ?
C4AA C16 H16 122.9 . . ?
C3 C16 H16 122.9 . . ?
N4 C17 C15 114.0(4) . . ?
N4 C17 C18 122.9(5) . . ?
C18 C17 C15 123.0(5) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(5) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C20 117.9(5) . . ?
C18 C19 C26 120.7(5) . . ?
C20 C19 C26 121.4(5) . . ?
C19 C20 C21 119.1(5) . . ?
C19 C20 C25 123.2(5) . . ?
C25 C20 C21 117.7(5) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C23 C22 C21 120.7(5) . . ?
N4 C21 C20 121.0(5) . . ?
C22 C21 N4 119.4(5) . . ?
C22 C21 C20 119.6(5) . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(6) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.5(5) . . ?
C25 C24 H24 119.7 . . ?
C20 C25 H25 119.4 . . ?
C24 C25 C20 121.3(5) . . ?
C24 C25 H25 119.4 . . ?
C19 C26 H26A 109.5 . . ?
C19 C26 H26B 109.5 . . ?
C19 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
S3 C28 H28 123.5 . . ?
C27 C28 S3 112.9(5) . . ?
C27 C28 H28 123.5 . . ?
C5 C27 H27 123.1 . . ?
C28 C27 C5 113.8(6) . . ?
C28 C27 H27 123.1 . . ?
C5 C29 S3 112.8(5) . . ?
C5 C29 C30 119.8(5) . . ?
C30 C29 S3 127.5(4) . . ?
N6 C30 C29 113.8(5) . . ?
N6 C30 C31 121.2(5) . . ?
C31 C30 C29 125.0(5) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 C30 122.0(5) . . ?
C32 C31 H31 119.0 . . ?
C31 C32 C33 117.8(5) . . ?
C31 C32 C35 121.8(6) . . ?
C33 C32 C35 120.3(6) . . ?
C34 C33 C32 118.3(5) . . ?
C36 C33 C32 123.0(5) . . ?
C36 C33 C34 118.7(5) . . ?
N6 C34 C33 121.8(5) . . ?
N6 C34 C39 119.8(5) . . ?
C39 C34 C33 118.4(5) . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36 119.3 . . ?
C37 C36 C33 121.4(6) . . ?
C37 C36 H36 119.3 . . ?
C36 C37 H37 120.2 . . ?
C36 C37 C38 119.6(7) . . ?
C38 C37 H37 120.2 . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.4(6) . . ?
C39 C38 H38 119.8 . . ?
C34 C39 H39 119.3 . . ?
C38 C39 C34 121.4(6) . . ?
C38 C39 H39 119.3 . . ?
C7 C40 S4 113.3(4) . . ?
C7 C40 C43 119.9(5) . . ?
C43 C40 S4 126.8(4) . . ?
C7 C41 H41 123.3 . . ?
C42 C41 C7 113.4(5) . . ?
C42 C41 H41 123.3 . . ?
S4 C42 H42 123.7 . . ?
C41 C42 S4 112.7(5) . . ?
C41 C42 H42 123.7 . . ?
N8 C43 C40 114.4(5) . . ?
N8 C43 C47 122.6(5) . . ?
C47 C43 C40 123.1(5) . . ?
N8 C44 C45 121.8(5) . . ?
N8 C44 C52 120.0(5) . . ?
C52 C44 C45 118.2(5) . . ?
C46 C45 C44 118.6(5) . . ?
C49 C45 C44 118.5(5) . . ?
C49 C45 C46 122.8(5) . . ?
C45 C46 C48 121.4(6) . . ?
C47 C46 C45 117.7(5) . . ?
C47 C46 C48 120.9(6) . . ?
C43 C47 H47 119.1 . . ?
C46 C47 C43 121.8(5) . . ?
C46 C47 H47 119.1 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C49 H49 119.2 . . ?
C50 C49 C45 121.6(5) . . ?
C50 C49 H49 119.2 . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 119.9(6) . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.2(6) . . ?
C52 C51 H51 119.9 . . ?
C44 C52 H52 119.3 . . ?
C51 C52 C44 121.4(5) . . ?
C51 C52 H52 119.3 . . ?
C11 C53 S6 113.8(4) . . ?
C11 C53 C56 119.8(5) . . ?
C56 C53 S6 126.3(4) . . ?
C11 C54 H54 123.4 . . ?
C55 C54 C11 113.1(6) . . ?
C55 C54 H54 123.4 . . ?
S6 C55 H55 123.3 . . ?
C54 C55 S6 113.4(5) . . ?
C54 C55 H55 123.3 . . ?
N12 C56 C53 114.0(5) . . ?
N12 C56 C60 122.5(5) . . ?
C60 C56 C53 123.5(5) . . ?
N12 C57 C58 122.3(5) . . ?
N12 C57 C62 119.3(5) . . ?
C62 C57 C58 118.4(5) . . ?
C57 C58 C59 118.9(5) . . ?
C65 C58 C57 118.4(5) . . ?
C65 C58 C59 122.6(5) . . ?
C58 C59 C61 121.0(6) . . ?
C60 C59 C58 117.0(5) . . ?
C60 C59 C61 122.0(6) . . ?
C56 C60 H60 119.2 . . ?
C59 C60 C56 121.5(5) . . ?
C59 C60 H60 119.2 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C57 C62 H62 119.0 . . ?
C63 C62 C57 121.9(6) . . ?
C63 C62 H62 119.0 . . ?
C62 C63 H63 120.1 . . ?
C62 C63 C64 119.8(6) . . ?
C64 C63 H63 120.1 . . ?
C63 C64 H64 120.1 . . ?
C65 C64 C63 119.7(6) . . ?
C65 C64 H64 120.1 . . ?
C58 C65 H65 119.2 . . ?
C64 C65 C58 121.7(5) . . ?
C64 C65 H65 119.2 . . ?
C9 C66 S5 113.2(4) . . ?
C9 C66 C69 120.7(5) . . ?
C69 C66 S5 126.1(4) . . ?
C9 C67 H67 123.3 . . ?
C68 C67 C9 113.4(5) . . ?
C68 C67 H67 123.3 . . ?
S5 C68 H68 123.8 . . ?
C67 C68 S5 112.5(4) . . ?
C67 C68 H68 123.8 . . ?
N10 C69 C66 114.1(4) . . ?
N10 C69 C70 122.4(5) . . ?
C70 C69 C66 123.5(5) . . ?
C69 C70 H70 119.3 . . ?
C71 C70 C69 121.4(5) . . ?
C71 C70 H70 119.3 . . ?
C70 C71 C72 117.9(5) . . ?
C70 C71 C78 121.0(6) . . ?
C72 C71 C78 121.1(5) . . ?
C73 C72 C71 118.4(5) . . ?
C73 C72 C77 119.5(6) . . ?
C77 C72 C71 122.0(5) . . ?
N10 C73 C72 122.2(5) . . ?
N10 C73 C74 119.2(5) . . ?
C74 C73 C72 118.6(5) . . ?
C73 C74 H74 119.9 . . ?
C75 C74 C73 120.1(6) . . ?
C75 C74 H74 119.9 . . ?
C74 C75 H75 119.5 . . ?
C74 C75 C76 121.1(6) . . ?
C76 C75 H75 119.5 . . ?
C75 C76 H76 120.2 . . ?
C77 C76 C75 119.5(5) . . ?
C77 C76 H76 120.2 . . ?
C72 C77 H77 119.5 . . ?
C76 C77 C72 121.1(6) . . ?
C76 C77 H77 119.5 . . ?
C71 C78 H78A 109.5 . . ?
C71 C78 H78B 109.5 . . ?
C71 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
Cl2A C1AA Cl1A 109.4(10) . . ?
Cl1B C1AB Cl2B 114.7(12) . . ?
Cl0A C0AA Cl1 115.2(12) . . ?
Cl3A C0AB Cl0B 105.5(19) . . ?

_olex2_exptl_crystal_mounting_method 'In oil on loop.'
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT029_p1bar_a             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.910 Note
RESPONSE: the MX1 beamline is limited to a 360 degree phi-scan.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_pbar3c1
_database_code_depnum_ccdc_archive 'CCDC 1878643'
loop_
_audit_author_name
_audit_author_address
'Jack Clegg'
;The University of Queensalnd
Australia
;
_audit_update_record             
;
2018-11-13 deposited with the CCDC.	2019-03-28 downloaded from the CCDC.
;
_audit_creation_date             2016-12-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            
'Tris[2-(4-(4-bromophenyl)-2-quinolinyl)-3-thienyl-]iridium (III)'
_chemical_name_systematic        
'Tris[2-(4-(4-bromophenyl)-2-quinolinyl)-3-thienyl-]iridium (III)'
_chemical_formula_moiety         'C57 H33 Br3 Ir1 N3 S3, 0.17(O1)'
_chemical_formula_sum            'C57 H33 Br3 Ir N3 O0.17 S3'
_chemical_formula_weight         1290.65
_chemical_melting_point          ?
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'
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'
O O 0.0106 0.0060 '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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_H-M_alt        'P -3 c 1'
_space_group_name_Hall           '-P 3 2"c'
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'
'-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'

_cell_length_a                   17.712(3)
_cell_length_b                   17.712(3)
_cell_length_c                   17.804(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4837.1(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    67451
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.372
_cell_measurement_theta_min      1.328
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.411
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2509
_exptl_crystal_preparation       Cyclometallation
_exptl_crystal_recrystallization_method 
'XRD quality crystals were grown from a solution of iridium (III) complex in dimethylsulfoxide and dichloromethane through evaporation. Hexagonal Prism form.'
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            67451
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.244
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.328
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_source                   Synchrotron
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2655
_reflns_number_total             3313
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.669
_refine_diff_density_min         -1.227
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       0.0015(2)
_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   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3313
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.042
_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)+(0.0738P)²+18.1691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1371
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: O1(0.05556)
3.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C2(H2), C18(H18), C9(H9), C6(H6), C16(H16), C17(H17), C10(H10),
 C3(H3), C13(H13), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.333333 0.666667 0.55856(2) 0.04228(18) Uani 1 3 d S T P . .
Br1 Br 0.97671(5) 0.76179(6) 0.36003(5) 0.0713(3) Uani 1 1 d . . . . .
S003 S 0.47063(11) 0.53546(11) 0.65972(11) 0.0547(4) Uani 1 1 d . . . . .
N1 N 0.4581(3) 0.6921(3) 0.5043(3) 0.0451(12) Uani 1 1 d . . . . .
C1 C 0.3661(4) 0.5934(4) 0.6203(4) 0.0436(13) Uani 1 1 d . . . . .
C7 C 0.6208(4) 0.7108(4) 0.4580(4) 0.0474(14) Uani 1 1 d . . . . .
C19 C 0.5031(4) 0.7444(4) 0.4434(4) 0.0465(14) Uani 1 1 d . . . . .
C14 C 0.5835(4) 0.7549(4) 0.4182(4) 0.0455(14) Uani 1 1 d . . . . .
C15 C 0.6220(5) 0.8051(4) 0.3526(4) 0.0539(16) Uani 1 1 d . . . . .
H15 H 0.674476 0.810110 0.333696 0.065 Uiso 1 1 calc R . . . .
C2 C 0.3297(5) 0.5408(4) 0.6856(4) 0.0529(16) Uani 1 1 d . . . . .
H2 H 0.277579 0.531787 0.708844 0.063 Uiso 1 1 calc R . . . .
C4 C 0.4434(4) 0.5970(4) 0.6010(4) 0.0468(14) Uani 1 1 d . . . . .
C5 C 0.4936(4) 0.6493(4) 0.5389(4) 0.0441(14) Uani 1 1 d . . . . .
C18 C 0.4669(4) 0.7876(4) 0.4042(4) 0.0525(16) Uani 1 1 d . . . . .
H18 H 0.412937 0.781029 0.420581 0.063 Uiso 1 1 calc R . . . .
C9 C 0.7191(4) 0.6525(4) 0.4244(4) 0.0538(16) Uani 1 1 d . . . . .
H9 H 0.671537 0.595224 0.431923 0.065 Uiso 1 1 calc R . . . .
C6 C 0.5749(4) 0.6581(4) 0.5161(4) 0.0499(15) Uani 1 1 d . . . . .
H6 H 0.597197 0.626590 0.542015 0.060 Uiso 1 1 calc R . . . .
C16 C 0.5852(4) 0.8464(4) 0.3162(4) 0.0555(17) Uani 1 1 d . . . . .
H16 H 0.612041 0.880292 0.272620 0.067 Uiso 1 1 calc R . . . .
C17 C 0.5071(5) 0.8383(5) 0.3435(4) 0.0566(17) Uani 1 1 d . . . . .
H17 H 0.482204 0.868638 0.319414 0.068 Uiso 1 1 calc R . . . .
C10 C 0.7999(4) 0.6643(5) 0.4012(4) 0.0571(17) Uani 1 1 d . . . . .
H10 H 0.807084 0.615536 0.391130 0.069 Uiso 1 1 calc R . . . .
C8 C 0.7077(4) 0.7233(4) 0.4366(4) 0.0515(16) Uani 1 1 d . . . . .
C3 C 0.3775(5) 0.5045(5) 0.7118(4) 0.0554(16) Uani 1 1 d . . . . .
H3 H 0.361047 0.466537 0.753880 0.066 Uiso 1 1 calc R . . . .
C13 C 0.7795(4) 0.8075(4) 0.4295(5) 0.0572(18) Uani 1 1 d . . . . .
H13 H 0.773264 0.856967 0.438495 0.069 Uiso 1 1 calc R . . . .
C11 C 0.8672(4) 0.7462(6) 0.3934(5) 0.0616(19) Uani 1 1 d . . . . .
C12 C 0.8604(5) 0.8179(5) 0.4090(5) 0.064(2) Uani 1 1 d . . . . .
H12 H 0.910211 0.874509 0.406054 0.077 Uiso 1 1 calc R . . . .
O1 O 1.000000 1.000000 0.250000 0.13(3) Uani 0.3334 6 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N1 2.242(5) 2_665 ?
Ir1 N1 2.242(5) . ?
Ir1 N1 2.242(5) 3_565 ?
Ir1 C1 1.995(6) 3_565 ?
Ir1 C1 1.995(6) 2_665 ?
Ir1 C1 1.995(6) . ?
Br1 C11 1.912(6) . ?
S003 C4 1.743(7) . ?
S003 C3 1.725(7) . ?
N1 C19 1.391(8) . ?
N1 C5 1.350(8) . ?
C1 C2 1.427(9) . ?
C1 C4 1.383(9) . ?
C7 C14 1.437(9) . ?
C7 C6 1.357(10) . ?
C7 C8 1.491(9) . ?
C19 C14 1.414(9) . ?
C19 C18 1.404(9) . ?
C14 C15 1.420(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.363(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(10) . ?
C4 C5 1.430(9) . ?
C5 C6 1.428(8) . ?
C18 H18 0.9500 . ?
C18 C17 1.357(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.403(9) . ?
C9 C8 1.382(9) . ?
C6 H6 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.405(10) . ?
C17 H17 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.348(11) . ?
C8 C13 1.400(9) . ?
C3 H3 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.399(10) . ?
C11 C12 1.362(11) . ?
C12 H12 0.9500 . ?

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
_geom_angle_publ_flag
N1 Ir1 N1 102.80(17) 3_565 . ?
N1 Ir1 N1 102.80(17) 2_665 . ?
N1 Ir1 N1 102.80(17) 2_665 3_565 ?
C1 Ir1 N1 77.9(2) 3_565 3_565 ?
C1 Ir1 N1 170.3(2) 3_565 . ?
C1 Ir1 N1 170.3(2) 2_665 3_565 ?
C1 Ir1 N1 86.3(2) . 3_565 ?
C1 Ir1 N1 77.9(2) . . ?
C1 Ir1 N1 170.3(2) . 2_665 ?
C1 Ir1 N1 86.3(2) 3_565 2_665 ?
C1 Ir1 N1 86.3(2) 2_665 . ?
C1 Ir1 N1 77.9(2) 2_665 2_665 ?
C1 Ir1 C1 92.6(3) 3_565 . ?
C1 Ir1 C1 92.6(3) 3_565 2_665 ?
C1 Ir1 C1 92.6(3) 2_665 . ?
C3 S003 C4 90.1(3) . . ?
C19 N1 Ir1 130.4(4) . . ?
C5 N1 Ir1 112.3(4) . . ?
C5 N1 C19 117.3(5) . . ?
C2 C1 Ir1 133.7(5) . . ?
C4 C1 Ir1 115.9(5) . . ?
C4 C1 C2 110.2(6) . . ?
C14 C7 C8 121.0(6) . . ?
C6 C7 C14 118.0(6) . . ?
C6 C7 C8 121.1(6) . . ?
N1 C19 C14 122.6(6) . . ?
N1 C19 C18 119.0(6) . . ?
C18 C19 C14 118.4(6) . . ?
C19 C14 C7 118.6(6) . . ?
C19 C14 C15 118.6(6) . . ?
C15 C14 C7 122.7(6) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.3(7) . . ?
C16 C15 H15 119.4 . . ?
C1 C2 H2 123.2 . . ?
C3 C2 C1 113.5(6) . . ?
C3 C2 H2 123.2 . . ?
C1 C4 S003 113.5(5) . . ?
C1 C4 C5 120.1(6) . . ?
C5 C4 S003 126.3(5) . . ?
N1 C5 C4 113.8(5) . . ?
N1 C5 C6 122.4(6) . . ?
C6 C5 C4 123.8(6) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 C19 121.7(6) . . ?
C17 C18 H18 119.1 . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.9(6) . . ?
C7 C6 C5 121.1(6) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.5(7) . . ?
C17 C16 H16 120.3 . . ?
C18 C17 C16 120.4(7) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C9 C10 H10 120.8 . . ?
C11 C10 C9 118.5(7) . . ?
C11 C10 H10 120.8 . . ?
C9 C8 C7 120.9(6) . . ?
C9 C8 C13 119.0(6) . . ?
C13 C8 C7 120.1(6) . . ?
S003 C3 H3 123.7 . . ?
C2 C3 S003 112.5(6) . . ?
C2 C3 H3 123.7 . . ?
C8 C13 H13 120.4 . . ?
C12 C13 C8 119.3(7) . . ?
C12 C13 H13 120.4 . . ?
C10 C11 Br1 118.3(6) . . ?
C10 C11 C12 122.7(6) . . ?
C12 C11 Br1 119.0(6) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 C13 119.5(7) . . ?
C11 C12 H12 120.2 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 N1 C19 C14 177.8(4) . . . . ?
Ir1 N1 C19 C18 -3.4(9) . . . . ?
Ir1 N1 C5 C4 0.9(7) . . . . ?
Ir1 N1 C5 C6 -177.6(5) . . . . ?
Ir1 C1 C2 C3 -176.9(5) . . . . ?
Ir1 C1 C4 S003 177.2(3) . . . . ?
Ir1 C1 C4 C5 -1.5(8) . . . . ?
Br1 C11 C12 C13 176.5(6) . . . . ?
S003 C4 C5 N1 -178.3(5) . . . . ?
S003 C4 C5 C6 0.1(10) . . . . ?
N1 C19 C14 C7 -1.1(9) . . . . ?
N1 C19 C14 C15 176.0(6) . . . . ?
N1 C19 C18 C17 -178.9(7) . . . . ?
N1 C5 C6 C7 0.3(10) . . . . ?
C1 C2 C3 S003 1.9(8) . . . . ?
C1 C4 C5 N1 0.3(9) . . . . ?
C1 C4 C5 C6 178.8(6) . . . . ?
C7 C14 C15 C16 -179.8(6) . . . . ?
C7 C8 C13 C12 -179.7(7) . . . . ?
C19 N1 C5 C4 179.9(6) . . . . ?
C19 N1 C5 C6 1.5(9) . . . . ?
C19 C14 C15 C16 3.2(10) . . . . ?
C19 C18 C17 C16 2.6(11) . . . . ?
C14 C7 C6 C5 -2.4(10) . . . . ?
C14 C7 C8 C9 -129.3(7) . . . . ?
C14 C7 C8 C13 51.5(10) . . . . ?
C14 C19 C18 C17 0.0(10) . . . . ?
C14 C15 C16 C17 -0.7(10) . . . . ?
C15 C16 C17 C18 -2.2(11) . . . . ?
C2 C1 C4 S003 1.5(7) . . . . ?
C2 C1 C4 C5 -177.3(6) . . . . ?
C4 S003 C3 C2 -0.9(6) . . . . ?
C4 C1 C2 C3 -2.2(9) . . . . ?
C4 C5 C6 C7 -178.0(6) . . . . ?
C5 N1 C19 C14 -1.0(9) . . . . ?
C5 N1 C19 C18 177.8(6) . . . . ?
C18 C19 C14 C7 -179.9(6) . . . . ?
C18 C19 C14 C15 -2.8(9) . . . . ?
C9 C10 C11 Br1 -179.0(6) . . . . ?
C9 C10 C11 C12 1.7(13) . . . . ?
C9 C8 C13 C12 1.1(12) . . . . ?
C6 C7 C14 C19 2.8(9) . . . . ?
C6 C7 C14 C15 -174.2(6) . . . . ?
C6 C7 C8 C9 51.3(10) . . . . ?
C6 C7 C8 C13 -127.9(8) . . . . ?
C10 C9 C8 C7 177.2(7) . . . . ?
C10 C9 C8 C13 -3.5(12) . . . . ?
C10 C11 C12 C13 -4.2(14) . . . . ?
C8 C7 C14 C19 -176.6(6) . . . . ?
C8 C7 C14 C15 6.4(9) . . . . ?
C8 C7 C6 C5 177.0(6) . . . . ?
C8 C9 C10 C11 2.2(12) . . . . ?
C8 C13 C12 C11 2.7(13) . . . . ?
C3 S003 C4 C1 -0.4(6) . . . . ?
C3 S003 C4 C5 178.3(6) . . . . ?

_shelx_SHELXL_version_number     2016/6
_olex2_exptl_crystal_mounting_method 'In oil on hoop.'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p1bar_a
_database_code_depnum_ccdc_archive 'CCDC 1878644'
loop_
_audit_author_name
_audit_author_address
'Jack Clegg'
;The University of Queensalnd
Australia
;
_audit_update_record             
;
2018-11-13 deposited with the CCDC.	2019-03-28 downloaded from the CCDC.
;
_audit_creation_date             2016-12-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_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)'
_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_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.288(2)
_cell_length_b                   13.007(3)
_cell_length_c                   14.445(3)
_cell_angle_alpha                99.21(3)
_cell_angle_beta                 92.61(3)
_cell_angle_gamma                97.05(3)
_cell_volume                     2073.1(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    30159
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.373
_cell_measurement_theta_min      1.431
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.416
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_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_source                   Synchrotron
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7328
_reflns_number_total             7817
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_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_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.037
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
_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 . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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 ?

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
_geom_angle_publ_flag
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 ?

_shelx_SHELXL_version_number     2016/6
# end Validation Reply Form
_olex2_exptl_crystal_mounting_method 'In oil on loop.'
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT029_p1bar_a             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.910 Note  
RESPONSE: The Mx1 beamlins is limited to a 360 degree phi scan.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p1_a
_database_code_depnum_ccdc_archive 'CCDC 1878642'
loop_
_audit_author_name
_audit_author_address
'Jack Clegg'
;The University of Queensalnd
Australia
;
_audit_update_record             
;
2018-11-13 deposited with the CCDC.	2019-03-28 downloaded from the CCDC.
;
_audit_creation_date             2017-07-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
Tris[2-(4-methyl-2-quinolinyl)-3-thienyl-]iridium(III)
_chemical_formula_moiety         'C42 H30 Ir N3 S3'
_chemical_formula_sum            'C42 H30 Ir N3 S3'
_chemical_formula_weight         865.07
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.654(2)
_cell_length_b                   11.667(2)
_cell_length_c                   14.179(3)
_cell_angle_alpha                91.75(3)
_cell_angle_beta                 103.13(3)
_cell_angle_gamma                103.60(3)
_cell_volume                     1661.7(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17557
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.715
_cell_measurement_theta_min      1.481
_shelx_estimated_absorpt_T_max   0.849
_shelx_estimated_absorpt_T_min   0.676
_exptl_absorpt_coefficient_mu    4.243
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_preparation       
'Synthesized from the ligand and iridium(III) chloride hydrate in glycerol at 180 degrees celsius with silver(I) chloride scavenger.'
_exptl_crystal_recrystallization_method 
'Grown by sublimation at approximately 280 degrees celsius and 10^-5 mbar.'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.902
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17557
_diffrn_reflns_point_group_measured_fraction_full 0.902
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        24.715
_diffrn_reflns_theta_max         24.715
_diffrn_reflns_theta_min         1.481
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_source                   Synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5030
_reflns_number_total             5123
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.887
_refine_diff_density_min         -1.834
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       0.0228(10)
_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   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         5123
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0273
_refine_ls_restrained_S_all      1.135
_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)+(0.0538P)²+3.4322P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0817
_refine_special_details          ?
_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.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C20(H20), C17(H17), C16(H16), C27(H27), C12(H12), C2(H2), C3(H3),
 C13(H13), C38(H38), C30(H30), C11(H11), C25(H25), C10(H10), C6(H6), C31(H31),
 C41(H41), C26(H26), C34(H34), C40(H40), C39(H39)
2.b Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C8(H8A,H8B,H8C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.38822(2) 0.18148(2) 0.77508(2) 0.01311(11) Uani 1 1 d . . . . .
S2 S 0.08015(12) -0.05236(10) 0.89877(8) 0.0201(2) Uani 1 1 d . . . . .
S3 S 0.60810(12) 0.40204(10) 1.05420(8) 0.0206(3) Uani 1 1 d . . . . .
S1 S 0.59535(12) -0.08879(10) 0.70298(8) 0.0200(3) Uani 1 1 d . . . . .
N2 N 0.2157(4) 0.2543(3) 0.7925(3) 0.0158(8) Uani 1 1 d . . . . .
C28 C 0.1894(5) 0.3636(4) 0.7762(3) 0.0187(10) Uani 1 1 d . . . . .
C1 C 0.5202(5) 0.0858(4) 0.7737(3) 0.0161(9) Uani 1 1 d . . . . .
N3 N 0.5353(4) 0.3509(3) 0.7651(3) 0.0150(8) Uani 1 1 d . . . . .
N1 N 0.3200(4) 0.0933(3) 0.6234(3) 0.0152(8) Uani 1 1 d . . . . .
C15 C 0.2712(5) 0.0426(4) 0.8159(3) 0.0158(9) Uani 1 1 d . . . . .
C29 C 0.4627(4) 0.2434(4) 0.9142(3) 0.0151(9) Uani 1 1 d . . . . .
C4 C 0.4925(5) 0.0086(4) 0.6928(3) 0.0194(10) Uani 1 1 d . . . . .
C24 C 0.0545(5) 0.5060(4) 0.7811(3) 0.0241(11) Uani 1 1 d . . . . .
H24 H -0.017745 0.527737 0.799455 0.029 Uiso 1 1 calc R . . . .
C23 C 0.0823(4) 0.3969(4) 0.8062(3) 0.0161(9) Uani 1 1 d . . . . .
C19 C 0.1370(4) 0.1797(4) 0.8375(3) 0.0164(9) Uani 1 1 d . . . . .
C20 C 0.0339(5) 0.2102(4) 0.8730(3) 0.0185(9) Uani 1 1 d . . . . .
H20 H -0.015740 0.155691 0.907513 0.022 Uiso 1 1 calc R . . . .
C42 C 0.5795(4) 0.3985(4) 0.6869(3) 0.0167(9) Uani 1 1 d . . . . .
C17 C 0.1866(5) -0.1358(4) 0.8777(3) 0.0222(10) Uani 1 1 d . . . . .
H17 H 0.180103 -0.214813 0.894563 0.027 Uiso 1 1 calc R . . . .
C16 C 0.2807(5) -0.0760(4) 0.8343(3) 0.0176(9) Uani 1 1 d . . . . .
H16 H 0.346761 -0.109499 0.817653 0.021 Uiso 1 1 calc R . . . .
C27 C 0.2658(5) 0.4433(4) 0.7274(3) 0.0179(10) Uani 1 1 d . . . . .
H27 H 0.338648 0.422992 0.708788 0.021 Uiso 1 1 calc R . . . .
C5 C 0.3814(4) 0.0072(4) 0.6123(3) 0.0158(9) Uani 1 1 d . . . . .
C18 C 0.1645(5) 0.0648(4) 0.8469(3) 0.0185(10) Uani 1 1 d . . . . .
C21 C 0.0055(5) 0.3175(4) 0.8579(3) 0.0236(11) Uani 1 1 d . . . . .
C37 C 0.6701(5) 0.5112(4) 0.6968(4) 0.0214(10) Uani 1 1 d . . . . .
C12 C 0.0595(5) 0.2158(4) 0.4772(3) 0.0201(10) Uani 1 1 d . . . . .
H12 H 0.021435 0.280991 0.481912 0.024 Uiso 1 1 calc R . . . .
C2 C 0.6305(5) 0.0673(4) 0.8455(3) 0.0179(9) Uani 1 1 d . . . . .
H2 H 0.665852 0.113270 0.906280 0.021 Uiso 1 1 calc R . . . .
C32 C 0.5480(5) 0.3517(4) 0.9322(3) 0.0187(10) Uani 1 1 d . . . . .
C3 C 0.6796(5) -0.0227(4) 0.8181(3) 0.0213(10) Uani 1 1 d . . . . .
H3 H 0.752106 -0.046554 0.857674 0.026 Uiso 1 1 calc R . . . .
C13 C 0.1588(5) 0.2002(4) 0.5524(3) 0.0187(9) Uani 1 1 d . . . . .
H13 H 0.188315 0.254273 0.608960 0.022 Uiso 1 1 calc R . . . .
C38 C 0.7137(5) 0.5522(4) 0.6138(4) 0.0247(10) Uani 1 1 d . . . . .
H38 H 0.774537 0.627553 0.619523 0.030 Uiso 1 1 calc R . . . .
C30 C 0.4420(4) 0.1969(4) 1.0053(3) 0.0163(9) Uani 1 1 d . . . . .
H30 H 0.385218 0.122135 1.009518 0.020 Uiso 1 1 calc R . . . .
C36 C 0.8067(5) 0.7020(4) 0.8030(4) 0.0259(11) Uani 1 1 d . . . . .
H36A H 0.890989 0.698196 0.787942 0.039 Uiso 1 1 calc GR . . . .
H36B H 0.823623 0.734282 0.870627 0.039 Uiso 1 1 calc GR . . . .
H36C H 0.764662 0.753202 0.759544 0.039 Uiso 1 1 calc GR . . . .
C11 C 0.0135(5) 0.1358(4) 0.3930(3) 0.0229(10) Uani 1 1 d . . . . .
H11 H -0.055930 0.146778 0.341458 0.027 Uiso 1 1 calc R . . . .
C9 C 0.1739(5) 0.0243(4) 0.4614(3) 0.0182(9) Uani 1 1 d . . . . .
C14 C 0.2178(5) 0.1046(4) 0.5466(3) 0.0174(9) Uani 1 1 d . . . . .
C25 C 0.1291(5) 0.5812(4) 0.7312(3) 0.0235(11) Uani 1 1 d . . . . .
H25 H 0.107219 0.653412 0.714091 0.028 Uiso 1 1 calc R . . . .
C33 C 0.5862(4) 0.4123(4) 0.8528(3) 0.0176(9) Uani 1 1 d . . . . .
C10 C 0.0693(5) 0.0419(4) 0.3858(3) 0.0221(10) Uani 1 1 d . . . . .
H10 H 0.037244 -0.012184 0.329153 0.026 Uiso 1 1 calc R . . . .
C8 C 0.1856(5) -0.1639(4) 0.3699(3) 0.0255(11) Uani 1 1 d . . . . .
H8A H 0.089691 -0.197253 0.360217 0.038 Uiso 1 1 calc GR . . . .
H8B H 0.232171 -0.227010 0.382797 0.038 Uiso 1 1 calc GR . . . .
H8C H 0.203432 -0.127673 0.311338 0.038 Uiso 1 1 calc GR . . . .
C6 C 0.3403(5) -0.0748(4) 0.5301(3) 0.0209(10) Uani 1 1 d . . . . .
H6 H 0.386945 -0.134210 0.525983 0.025 Uiso 1 1 calc R . . . .
C31 C 0.5145(5) 0.2742(4) 1.0839(3) 0.0204(10) Uani 1 1 d . . . . .
H31 H 0.512965 0.258329 1.148964 0.024 Uiso 1 1 calc R . . . .
C41 C 0.5336(5) 0.3325(4) 0.5951(3) 0.0216(10) Uani 1 1 d . . . . .
H41 H 0.471546 0.257608 0.587687 0.026 Uiso 1 1 calc R . . . .
C7 C 0.2342(5) -0.0710(4) 0.4554(3) 0.0201(10) Uani 1 1 d . . . . .
C22 C -0.1073(5) 0.3471(5) 0.8929(4) 0.0292(11) Uani 1 1 d . . . . .
H22A H -0.075613 0.424114 0.931205 0.044 Uiso 1 1 calc GR . . . .
H22B H -0.140334 0.286087 0.933490 0.044 Uiso 1 1 calc GR . . . .
H22C H -0.179371 0.350368 0.836915 0.044 Uiso 1 1 calc GR . . . .
C35 C 0.7154(5) 0.5792(4) 0.7892(4) 0.0197(10) Uani 1 1 d . . . . .
C26 C 0.2387(5) 0.5516(4) 0.7050(3) 0.0202(10) Uani 1 1 d . . . . .
H26 H 0.293081 0.604949 0.672651 0.024 Uiso 1 1 calc R . . . .
C34 C 0.6739(5) 0.5287(4) 0.8651(3) 0.0192(10) Uani 1 1 d . . . . .
H34 H 0.703385 0.571055 0.927612 0.023 Uiso 1 1 calc R . . . .
C40 C 0.5782(6) 0.3762(5) 0.5162(4) 0.0270(11) Uani 1 1 d . . . . .
H40 H 0.546431 0.331537 0.454699 0.032 Uiso 1 1 calc R . . . .
C39 C 0.6713(5) 0.4872(4) 0.5266(4) 0.0255(11) Uani 1 1 d . . . . .
H39 H 0.703957 0.516130 0.472600 0.031 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N2 2.255(4) . ?
Ir1 C1 1.994(5) . ?
Ir1 N3 2.246(4) . ?
Ir1 N1 2.240(4) . ?
Ir1 C15 1.988(5) . ?
Ir1 C29 1.994(5) . ?
S2 C17 1.726(5) . ?
S2 C18 1.733(5) . ?
S3 C32 1.733(4) . ?
S3 C31 1.710(5) . ?
S1 C4 1.742(5) . ?
S1 C3 1.731(5) . ?
N2 C28 1.384(6) . ?
N2 C19 1.343(7) . ?
C28 C23 1.433(6) . ?
C28 C27 1.395(7) . ?
C1 C4 1.368(7) . ?
C1 C2 1.433(7) . ?
N3 C42 1.382(6) . ?
N3 C33 1.345(6) . ?
N1 C5 1.344(6) . ?
N1 C14 1.388(6) . ?
C15 C16 1.438(6) . ?
C15 C18 1.382(7) . ?
C29 C32 1.350(7) . ?
C29 C30 1.458(6) . ?
C4 C5 1.442(6) . ?
C24 C23 1.411(7) . ?
C24 C25 1.366(8) . ?
C23 C21 1.422(8) . ?
C19 C20 1.417(7) . ?
C19 C18 1.442(6) . ?
C20 C21 1.367(7) . ?
C42 C37 1.418(7) . ?
C42 C41 1.414(7) . ?
C17 C16 1.360(7) . ?
C27 C26 1.391(6) . ?
C5 C6 1.404(6) . ?
C21 C22 1.506(7) . ?
C37 C38 1.417(7) . ?
C37 C35 1.431(7) . ?
C12 C13 1.371(7) . ?
C12 C11 1.409(7) . ?
C2 C3 1.361(6) . ?
C32 C33 1.434(7) . ?
C13 C14 1.411(6) . ?
C38 C39 1.355(7) . ?
C30 C31 1.368(7) . ?
C36 C35 1.509(6) . ?
C11 C10 1.376(7) . ?
C9 C14 1.422(6) . ?
C9 C10 1.418(6) . ?
C9 C7 1.419(7) . ?
C25 C26 1.415(7) . ?
C33 C34 1.437(7) . ?
C8 C7 1.511(6) . ?
C6 C7 1.372(7) . ?
C41 C40 1.377(7) . ?
C35 C34 1.354(7) . ?
C40 C39 1.415(8) . ?

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
_geom_angle_publ_flag
C1 Ir1 N2 166.90(17) . . ?
C1 Ir1 N3 92.49(16) . . ?
C1 Ir1 N1 77.99(17) . . ?
N3 Ir1 N2 99.69(14) . . ?
N1 Ir1 N2 103.29(13) . . ?
N1 Ir1 N3 104.78(14) . . ?
C15 Ir1 N2 78.22(17) . . ?
C15 Ir1 C1 88.83(19) . . ?
C15 Ir1 N3 167.05(16) . . ?
C15 Ir1 N1 88.10(16) . . ?
C15 Ir1 C29 89.49(18) . . ?
C29 Ir1 N2 83.38(16) . . ?
C29 Ir1 C1 94.63(19) . . ?
C29 Ir1 N3 77.56(17) . . ?
C29 Ir1 N1 172.28(15) . . ?
C17 S2 C18 90.2(2) . . ?
C31 S3 C32 89.6(2) . . ?
C3 S1 C4 90.0(2) . . ?
C28 N2 Ir1 131.4(3) . . ?
C19 N2 Ir1 110.4(3) . . ?
C19 N2 C28 117.6(4) . . ?
N2 C28 C23 121.6(4) . . ?
N2 C28 C27 120.1(4) . . ?
C27 C28 C23 118.3(4) . . ?
C4 C1 Ir1 115.1(3) . . ?
C4 C1 C2 110.7(4) . . ?
C2 C1 Ir1 133.5(3) . . ?
C42 N3 Ir1 131.3(3) . . ?
C33 N3 Ir1 110.9(3) . . ?
C33 N3 C42 117.8(4) . . ?
C5 N1 Ir1 111.5(3) . . ?
C5 N1 C14 117.5(4) . . ?
C14 N1 Ir1 130.5(3) . . ?
C16 C15 Ir1 134.3(4) . . ?
C18 C15 Ir1 115.5(3) . . ?
C18 C15 C16 109.5(4) . . ?
C32 C29 Ir1 116.8(4) . . ?
C32 C29 C30 110.0(4) . . ?
C30 C29 Ir1 133.2(3) . . ?
C1 C4 S1 113.4(4) . . ?
C1 C4 C5 120.6(4) . . ?
C5 C4 S1 125.9(3) . . ?
C25 C24 C23 121.6(4) . . ?
C24 C23 C28 118.8(4) . . ?
C24 C23 C21 122.3(4) . . ?
C21 C23 C28 118.9(4) . . ?
N2 C19 C20 123.1(4) . . ?
N2 C19 C18 114.9(4) . . ?
C20 C19 C18 122.0(4) . . ?
C21 C20 C19 120.5(5) . . ?
N3 C42 C37 121.6(4) . . ?
N3 C42 C41 119.0(4) . . ?
C41 C42 C37 119.4(4) . . ?
C16 C17 S2 112.6(4) . . ?
C17 C16 C15 113.8(4) . . ?
C26 C27 C28 122.0(4) . . ?
N1 C5 C4 113.2(4) . . ?
N1 C5 C6 122.7(4) . . ?
C6 C5 C4 124.1(4) . . ?
C15 C18 S2 113.9(3) . . ?
C15 C18 C19 119.4(5) . . ?
C19 C18 S2 126.7(4) . . ?
C23 C21 C22 121.9(4) . . ?
C20 C21 C23 118.2(4) . . ?
C20 C21 C22 119.9(5) . . ?
C42 C37 C35 119.7(4) . . ?
C38 C37 C42 118.2(4) . . ?
C38 C37 C35 122.1(5) . . ?
C13 C12 C11 120.5(4) . . ?
C3 C2 C1 113.4(4) . . ?
C29 C32 S3 114.9(4) . . ?
C29 C32 C33 119.4(4) . . ?
C33 C32 S3 125.7(4) . . ?
C2 C3 S1 112.5(3) . . ?
C12 C13 C14 120.7(4) . . ?
C39 C38 C37 121.9(5) . . ?
C31 C30 C29 111.7(4) . . ?
C10 C11 C12 119.8(4) . . ?
C10 C9 C14 118.4(4) . . ?
C10 C9 C7 122.3(4) . . ?
C7 C9 C14 119.3(4) . . ?
N1 C14 C13 119.0(4) . . ?
N1 C14 C9 121.6(4) . . ?
C13 C14 C9 119.4(4) . . ?
C24 C25 C26 120.1(4) . . ?
N3 C33 C32 114.9(4) . . ?
N3 C33 C34 122.0(4) . . ?
C32 C33 C34 123.1(4) . . ?
C11 C10 C9 121.1(4) . . ?
C7 C6 C5 121.4(4) . . ?
C30 C31 S3 113.9(4) . . ?
C40 C41 C42 120.4(5) . . ?
C9 C7 C8 121.7(4) . . ?
C6 C7 C9 117.2(4) . . ?
C6 C7 C8 121.0(4) . . ?
C37 C35 C36 122.1(4) . . ?
C34 C35 C37 117.3(4) . . ?
C34 C35 C36 120.6(4) . . ?
C27 C26 C25 119.1(5) . . ?
C35 C34 C33 121.2(4) . . ?
C41 C40 C39 120.3(5) . . ?
C38 C39 C40 119.8(5) . . ?

_olex2_exptl_crystal_mounting_method 'In oil on loop.'
_olex2_submission_original_sample_id SMR04-93_SublimationGrown
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT029_p1_a                
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.902 Note  
RESPONSE: The MX1 beamline is limited ot a 360 degree phi scan.
;
