# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_schot1
_audit_block_doi                 10.5517/ccdc.csd.cc204prm
_database_code_depnum_ccdc_archive 'CCDC 1851560'
loop_
_audit_author_name
_audit_author_address
'Olivier Schott '
;Universit? de Montr?al
Canada
;
_audit_update_record             
;
2018-06-25 deposited with the CCDC.	2019-07-25 downloaded from the CCDC.
;
_vrf_PLAT906_schot1              
;
RESPONSE
PLATON/TWINROTMAT did not indicate presence of twinning. Refinement of the absorption correction did not address the
problem. No other indicators point to systematic problems with the dataset
;
_vrf_PLAT911_schot1              
;
RESPONSE
Poor data collection
;
_vrf_PLAT918_schot1              
;
RESPONSE 
Poor crystal quality
;
_audit_creation_date             2018-06-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
Ir(phenylpyridine)2(2,2?;5?,4??-terpyridine)PF6
_chemical_formula_moiety         'C37 H27 Ir N5, F6 P'
_chemical_formula_sum            'C37 H27 F6 Ir N5 P'
_chemical_formula_weight         878.80
_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 0.0140 0.0070 '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'
F F 0.0580 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -5.7000 5.2680 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0240 0.0130 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2540 0.3330 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.7575(4)
_cell_length_b                   35.7671(18)
_cell_length_c                   11.0138(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.629(2)
_cell_angle_gamma                90
_cell_volume                     3379.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9197
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      63.49
_cell_measurement_theta_min      3.23
_shelx_estimated_absorpt_T_max   0.762
_shelx_estimated_absorpt_T_min   0.286
_exptl_absorpt_coefficient_mu    5.751
_exptl_absorpt_correction_T_max  0.7523
_exptl_absorpt_correction_T_min  0.4286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.1554 before and 0.0902 after correction. The Ratio of minimum to maximum transmission is 0.5697. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    ?
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            102448
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         63.467
_diffrn_reflns_theta_min         2.149
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8376
_reflns_number_total             8390
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.483
_refine_diff_density_min         -1.235
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       0.00283(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.243
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         8390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.243
_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)+(0.0351P)²+8.3564P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0863
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C17(H17), C18(H18), C22(H22),
 C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C32(H32), C33(H33), C34(H34),
  C35(H35), C38(H38), C39(H39), C110(H110), C112(H112), C113(H113), C114(H114),
 C115(H115), C210(H210), C211(H211), C310(H310), C311(H311)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.77881(2) 0.34535(2) 0.38943(2) 0.01544(7) Uani 1 1 d . . . . .
N11 N 0.9467(3) 0.36462(8) 0.2877(2) 0.0193(5) Uani 1 1 d . . . . .
N12 N 0.7027(3) 0.40074(7) 0.3366(2) 0.0172(5) Uani 1 1 d . . . . .
N13 N 0.1059(4) 0.50165(9) 0.3893(4) 0.0358(7) Uani 1 1 d . . . . .
N21 N 0.6701(3) 0.31767(7) 0.2330(2) 0.0171(5) Uani 1 1 d . . . . .
N31 N 0.8842(3) 0.36765(7) 0.5559(2) 0.0179(5) Uani 1 1 d . . . . .
C11 C 1.0613(4) 0.34348(10) 0.2576(3) 0.0245(7) Uani 1 1 d . . . . .
H11 H 1.0706 0.3181 0.2834 0.029 Uiso 1 1 calc R . . . .
C12 C 1.1661(4) 0.35771(11) 0.1898(3) 0.0290(7) Uani 1 1 d . . . . .
H12 H 1.2457 0.3423 0.1697 0.035 Uiso 1 1 calc R . . . .
C13 C 1.1529(4) 0.39468(12) 0.1521(3) 0.0307(8) Uani 1 1 d . . . . .
H13 H 1.2246 0.4050 0.1070 0.037 Uiso 1 1 calc R . . . .
C14 C 1.0350(4) 0.41636(10) 0.1803(3) 0.0264(7) Uani 1 1 d . . . . .
H14 H 1.0237 0.4417 0.1541 0.032 Uiso 1 1 calc R . . . .
C15 C 0.9312(4) 0.40062(9) 0.2485(3) 0.0200(6) Uani 1 1 d . . . . .
C16 C 0.7995(3) 0.42133(9) 0.2803(3) 0.0187(6) Uani 1 1 d . . . . .
C17 C 0.7710(4) 0.45894(9) 0.2535(3) 0.0237(6) Uani 1 1 d . . . . .
H17 H 0.8412 0.4731 0.2164 0.028 Uiso 1 1 calc R . . . .
C18 C 0.6398(4) 0.47564(9) 0.2811(3) 0.0239(6) Uani 1 1 d . . . . .
H18 H 0.6189 0.5013 0.2625 0.029 Uiso 1 1 calc R . . . .
C19 C 0.5379(4) 0.45458(9) 0.3365(3) 0.0196(6) Uani 1 1 d . . . . .
C21 C 0.8625(3) 0.29348(8) 0.4311(3) 0.0186(6) Uani 1 1 d . . . . .
C22 C 0.9661(4) 0.28128(9) 0.5373(3) 0.0224(6) Uani 1 1 d . . . . .
H22 H 1.0045 0.2987 0.6014 0.027 Uiso 1 1 calc R . . . .
C23 C 1.0145(4) 0.24395(10) 0.5512(3) 0.0269(7) Uani 1 1 d . . . . .
H23 H 1.0854 0.2365 0.6242 0.032 Uiso 1 1 calc R . . . .
C24 C 0.9600(4) 0.21764(10) 0.4596(4) 0.0313(8) Uani 1 1 d . . . . .
H24 H 0.9940 0.1924 0.4695 0.038 Uiso 1 1 calc R . . . .
C25 C 0.8554(4) 0.22868(9) 0.3536(3) 0.0269(7) Uani 1 1 d . . . . .
H25 H 0.8160 0.2109 0.2910 0.032 Uiso 1 1 calc R . . . .
C26 C 0.8078(4) 0.26632(9) 0.3392(3) 0.0206(6) Uani 1 1 d . . . . .
C27 C 0.6991(4) 0.28019(9) 0.2290(3) 0.0196(6) Uani 1 1 d . . . . .
C28 C 0.6317(4) 0.25881(9) 0.1268(3) 0.0248(6) Uani 1 1 d . . . . .
H28 H 0.6519 0.2327 0.1249 0.030 Uiso 1 1 calc R . . . .
C29 C 0.5342(4) 0.27616(10) 0.0276(3) 0.0284(7) Uani 1 1 d . . . . .
H29 H 0.4875 0.2620 -0.0431 0.034 Uiso 1 1 calc R . . . .
C31 C 0.6135(3) 0.33486(8) 0.4871(3) 0.0176(5) Uani 1 1 d . . . . .
C32 C 0.4671(4) 0.31827(9) 0.4471(3) 0.0212(6) Uani 1 1 d . . . . .
H32 H 0.4393 0.3091 0.3646 0.025 Uiso 1 1 calc R . . . .
C33 C 0.3609(4) 0.31484(10) 0.5258(3) 0.0255(7) Uani 1 1 d . . . . .
H33 H 0.2623 0.3035 0.4961 0.031 Uiso 1 1 calc R . . . .
C34 C 0.3984(4) 0.32784(11) 0.6468(3) 0.0281(7) Uani 1 1 d . . . . .
H34 H 0.3256 0.3253 0.6996 0.034 Uiso 1 1 calc R . . . .
C35 C 0.5421(4) 0.34447(9) 0.6908(4) 0.0253(7) Uani 1 1 d . . . . .
H35 H 0.5685 0.3533 0.7737 0.030 Uiso 1 1 calc R . . . .
C36 C 0.6485(4) 0.34812(8) 0.6107(3) 0.0182(6) Uani 1 1 d . . . . .
C37 C 0.8011(4) 0.36578(8) 0.6482(3) 0.0183(6) Uani 1 1 d . . . . .
C38 C 0.8650(4) 0.37981(10) 0.7657(3) 0.0250(6) Uani 1 1 d . . . . .
H38 H 0.8071 0.3786 0.8299 0.030 Uiso 1 1 calc R . . . .
C39 C 1.0127(4) 0.39543(10) 0.7889(3) 0.0272(7) Uani 1 1 d . . . . .
H39 H 1.0572 0.4047 0.8691 0.033 Uiso 1 1 calc R . . . .
C110 C 0.5767(4) 0.41729(9) 0.3640(3) 0.0190(6) Uani 1 1 d . . . . .
H110 H 0.5105 0.4029 0.4043 0.023 Uiso 1 1 calc R . . . .
C111 C 0.3894(4) 0.47069(9) 0.3578(3) 0.0224(6) Uani 1 1 d . . . . .
C112 C 0.3104(4) 0.49664(11) 0.2744(4) 0.0340(8) Uani 1 1 d . . . . .
H112 H 0.3510 0.5042 0.2046 0.041 Uiso 1 1 calc R . . . .
C113 C 0.1716(5) 0.51127(11) 0.2947(5) 0.0408(10) Uani 1 1 d . . . . .
H113 H 0.1198 0.5293 0.2377 0.049 Uiso 1 1 calc R . . . .
C114 C 0.1804(4) 0.47611(11) 0.4683(4) 0.0306(7) Uani 1 1 d . . . . .
H114 H 0.1344 0.4684 0.5352 0.037 Uiso 1 1 calc R . . . .
C115 C 0.3228(4) 0.46014(10) 0.4571(3) 0.0267(7) Uani 1 1 d . . . . .
H115 H 0.3730 0.4424 0.5162 0.032 Uiso 1 1 calc R . . . .
C210 C 0.5052(4) 0.31419(10) 0.0318(3) 0.0250(6) Uani 1 1 d . . . . .
H210 H 0.4384 0.3263 -0.0353 0.030 Uiso 1 1 calc R . . . .
C211 C 0.5760(4) 0.33423(9) 0.1363(3) 0.0205(6) Uani 1 1 d . . . . .
H211 H 0.5574 0.3603 0.1395 0.025 Uiso 1 1 calc R . . . .
C310 C 1.0951(4) 0.39740(10) 0.6938(3) 0.0251(6) Uani 1 1 d . . . . .
H310 H 1.1962 0.4082 0.7074 0.030 Uiso 1 1 calc R . . . .
C311 C 1.0267(4) 0.38325(9) 0.5787(3) 0.0222(6) Uani 1 1 d . . . . .
H311 H 1.0826 0.3846 0.5134 0.027 Uiso 1 1 calc R . . . .
P1 P 0.47829(11) 0.42745(2) -0.06493(8) 0.02410(17) Uani 1 1 d . . . . .
F1 F 0.4692(2) 0.42384(6) 0.07848(18) 0.0290(4) Uani 1 1 d . . . . .
F2 F 0.3180(3) 0.45109(7) -0.0900(2) 0.0410(6) Uani 1 1 d . . . . .
F3 F 0.5772(3) 0.46489(7) -0.0364(2) 0.0385(5) Uani 1 1 d . . . . .
F4 F 0.4842(3) 0.43037(7) -0.2090(2) 0.0408(6) Uani 1 1 d . . . . .
F5 F 0.6360(3) 0.40297(7) -0.0391(2) 0.0354(5) Uani 1 1 d . . . . .
F6 F 0.3783(3) 0.38944(6) -0.09267(19) 0.0285(4) Uani 1 1 d . . . . .


_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 N11 2.135(3) . ?
Ir1 N12 2.134(3) . ?
Ir1 N21 2.047(3) . ?
Ir1 N31 2.041(3) . ?
Ir1 C21 2.013(3) . ?
Ir1 C31 2.005(3) . ?
N11 C11 1.350(4) . ?
N11 C15 1.356(4) . ?
N12 C16 1.363(4) . ?
N12 C110 1.339(4) . ?
N13 C113 1.333(6) . ?
N13 C114 1.337(5) . ?
N21 C27 1.367(4) . ?
N21 C211 1.345(4) . ?
N31 C37 1.366(4) . ?
N31 C311 1.343(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.376(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.408(4) . ?
C15 C16 1.472(4) . ?
C16 C17 1.389(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.398(4) . ?
C19 C110 1.394(4) . ?
C19 C111 1.484(4) . ?
C21 C22 1.399(5) . ?
C21 C26 1.415(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.400(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.409(4) . ?
C26 C27 1.469(4) . ?
C27 C28 1.390(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(5) . ?
C29 H29 0.9500 . ?
C29 C210 1.386(5) . ?
C31 C32 1.401(4) . ?
C31 C36 1.416(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.399(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.413(4) . ?
C36 C37 1.460(4) . ?
C37 C38 1.396(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(5) . ?
C39 H39 0.9500 . ?
C39 C310 1.389(5) . ?
C110 H110 0.9500 . ?
C111 C112 1.389(5) . ?
C111 C115 1.391(5) . ?
C112 H112 0.9500 . ?
C112 C113 1.382(5) . ?
C113 H113 0.9500 . ?
C114 H114 0.9500 . ?
C114 C115 1.399(5) . ?
C115 H115 0.9500 . ?
C210 H210 0.9500 . ?
C210 C211 1.391(5) . ?
C211 H211 0.9500 . ?
C310 H310 0.9500 . ?
C310 C311 1.384(5) . ?
C311 H311 0.9500 . ?
P1 F1 1.603(2) . ?
P1 F2 1.614(3) . ?
P1 F3 1.591(2) . ?
P1 F4 1.602(2) . ?
P1 F5 1.611(2) . ?
P1 F6 1.613(2) . ?

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
N12 Ir1 N11 76.55(10) . . ?
N21 Ir1 N11 88.11(10) . . ?
N21 Ir1 N12 98.77(10) . . ?
N31 Ir1 N11 96.35(10) . . ?
N31 Ir1 N12 86.68(10) . . ?
N31 Ir1 N21 173.66(10) . . ?
C21 Ir1 N11 99.18(11) . . ?
C21 Ir1 N12 175.68(10) . . ?
C21 Ir1 N21 80.35(12) . . ?
C21 Ir1 N31 94.46(12) . . ?
C31 Ir1 N11 171.93(11) . . ?
C31 Ir1 N12 95.76(11) . . ?
C31 Ir1 N21 95.58(12) . . ?
C31 Ir1 N31 80.56(12) . . ?
C31 Ir1 C21 88.54(12) . . ?
C11 N11 Ir1 124.9(2) . . ?
C11 N11 C15 119.0(3) . . ?
C15 N11 Ir1 116.0(2) . . ?
C16 N12 Ir1 115.9(2) . . ?
C110 N12 Ir1 125.1(2) . . ?
C110 N12 C16 118.7(3) . . ?
C113 N13 C114 117.0(3) . . ?
C27 N21 Ir1 116.3(2) . . ?
C211 N21 Ir1 124.1(2) . . ?
C211 N21 C27 119.6(3) . . ?
C37 N31 Ir1 115.9(2) . . ?
C311 N31 Ir1 124.4(2) . . ?
C311 N31 C37 119.7(3) . . ?
N11 C11 H11 119.0 . . ?
N11 C11 C12 122.0(3) . . ?
C12 C11 H11 119.0 . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.1(3) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.4(3) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.3(3) . . ?
C15 C14 H14 120.3 . . ?
N11 C15 C14 121.0(3) . . ?
N11 C15 C16 115.8(3) . . ?
C14 C15 C16 123.2(3) . . ?
N12 C16 C15 115.2(3) . . ?
N12 C16 C17 121.2(3) . . ?
C17 C16 C15 123.6(3) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.6(3) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.7(3) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C111 121.1(3) . . ?
C110 C19 C18 117.5(3) . . ?
C110 C19 C111 121.3(3) . . ?
C22 C21 Ir1 128.5(2) . . ?
C22 C21 C26 117.0(3) . . ?
C26 C21 Ir1 114.5(2) . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.3(3) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 120.9(3) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.3(3) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.8(3) . . ?
C26 C25 H25 120.1 . . ?
C21 C26 C27 115.4(3) . . ?
C25 C26 C21 121.7(3) . . ?
C25 C26 C27 122.9(3) . . ?
N21 C27 C26 113.5(3) . . ?
N21 C27 C28 121.0(3) . . ?
C28 C27 C26 125.5(3) . . ?
C27 C28 H28 120.5 . . ?
C27 C28 C29 119.0(3) . . ?
C29 C28 H28 120.5 . . ?
C28 C29 H29 120.0 . . ?
C210 C29 C28 119.9(3) . . ?
C210 C29 H29 120.0 . . ?
C32 C31 Ir1 128.7(2) . . ?
C32 C31 C36 116.8(3) . . ?
C36 C31 Ir1 114.4(2) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.6(3) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.5(3) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.1(3) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.4 . . ?
C34 C35 C36 119.2(3) . . ?
C36 C35 H35 120.4 . . ?
C31 C36 C37 115.2(3) . . ?
C35 C36 C31 121.8(3) . . ?
C35 C36 C37 123.0(3) . . ?
N31 C37 C36 113.9(3) . . ?
N31 C37 C38 119.9(3) . . ?
C38 C37 C36 126.2(3) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0(3) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.3 . . ?
C38 C39 C310 119.3(3) . . ?
C310 C39 H39 120.3 . . ?
N12 C110 C19 123.3(3) . . ?
N12 C110 H110 118.3 . . ?
C19 C110 H110 118.3 . . ?
C112 C111 C19 119.4(3) . . ?
C112 C111 C115 118.0(3) . . ?
C115 C111 C19 122.6(3) . . ?
C111 C112 H112 120.6 . . ?
C113 C112 C111 118.9(4) . . ?
C113 C112 H112 120.6 . . ?
N13 C113 C112 124.1(4) . . ?
N13 C113 H113 117.9 . . ?
C112 C113 H113 117.9 . . ?
N13 C114 H114 118.4 . . ?
N13 C114 C115 123.3(4) . . ?
C115 C114 H114 118.4 . . ?
C111 C115 C114 118.7(3) . . ?
C111 C115 H115 120.6 . . ?
C114 C115 H115 120.6 . . ?
C29 C210 H210 120.7 . . ?
C29 C210 C211 118.6(3) . . ?
C211 C210 H210 120.7 . . ?
N21 C211 C210 121.9(3) . . ?
N21 C211 H211 119.1 . . ?
C210 C211 H211 119.1 . . ?
C39 C310 H310 120.7 . . ?
C311 C310 C39 118.5(3) . . ?
C311 C310 H310 120.7 . . ?
N31 C311 C310 122.5(3) . . ?
N31 C311 H311 118.7 . . ?
C310 C311 H311 118.7 . . ?
F1 P1 F2 89.82(13) . . ?
F1 P1 F5 89.61(12) . . ?
F1 P1 F6 89.19(12) . . ?
F3 P1 F1 90.37(12) . . ?
F3 P1 F2 90.74(14) . . ?
F3 P1 F4 90.90(13) . . ?
F3 P1 F5 90.53(14) . . ?
F3 P1 F6 179.55(13) . . ?
F4 P1 F1 178.68(14) . . ?
F4 P1 F2 89.80(15) . . ?
F4 P1 F5 90.74(14) . . ?
F4 P1 F6 89.54(12) . . ?
F5 P1 F2 178.61(14) . . ?
F5 P1 F6 89.36(12) . . ?
F6 P1 F2 89.36(13) . . ?

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 N11 C11 C12 179.3(3) . . . . ?
Ir1 N11 C15 C14 -179.8(2) . . . . ?
Ir1 N11 C15 C16 -0.7(4) . . . . ?
Ir1 N12 C16 C15 8.2(3) . . . . ?
Ir1 N12 C16 C17 -173.1(2) . . . . ?
Ir1 N12 C110 C19 174.6(2) . . . . ?
Ir1 N21 C27 C26 -1.1(3) . . . . ?
Ir1 N21 C27 C28 -179.7(2) . . . . ?
Ir1 N21 C211 C210 179.8(2) . . . . ?
Ir1 N31 C37 C36 -0.5(3) . . . . ?
Ir1 N31 C37 C38 179.0(2) . . . . ?
Ir1 N31 C311 C310 -178.7(3) . . . . ?
Ir1 C21 C22 C23 -179.2(2) . . . . ?
Ir1 C21 C26 C25 179.8(3) . . . . ?
Ir1 C21 C26 C27 -0.2(3) . . . . ?
Ir1 C31 C32 C33 -176.3(2) . . . . ?
Ir1 C31 C36 C35 177.3(2) . . . . ?
Ir1 C31 C36 C37 -2.4(3) . . . . ?
N11 C11 C12 C13 0.0(6) . . . . ?
N11 C15 C16 N12 -5.0(4) . . . . ?
N11 C15 C16 C17 176.4(3) . . . . ?
N12 C16 C17 C18 -1.8(5) . . . . ?
N13 C114 C115 C111 -1.3(6) . . . . ?
N21 C27 C28 C29 0.4(5) . . . . ?
N31 C37 C38 C39 -0.3(5) . . . . ?
C11 N11 C15 C14 -1.7(5) . . . . ?
C11 N11 C15 C16 177.4(3) . . . . ?
C11 C12 C13 C14 -1.1(6) . . . . ?
C12 C13 C14 C15 0.8(6) . . . . ?
C13 C14 C15 N11 0.7(5) . . . . ?
C13 C14 C15 C16 -178.4(3) . . . . ?
C14 C15 C16 N12 174.1(3) . . . . ?
C14 C15 C16 C17 -4.5(5) . . . . ?
C15 N11 C11 C12 1.4(5) . . . . ?
C15 C16 C17 C18 176.7(3) . . . . ?
C16 N12 C110 C19 0.9(5) . . . . ?
C16 C17 C18 C19 0.5(5) . . . . ?
C17 C18 C19 C110 1.4(5) . . . . ?
C17 C18 C19 C111 -174.8(3) . . . . ?
C18 C19 C110 N12 -2.2(5) . . . . ?
C18 C19 C111 C112 33.0(5) . . . . ?
C18 C19 C111 C115 -148.7(3) . . . . ?
C19 C111 C112 C113 179.5(4) . . . . ?
C19 C111 C115 C114 -178.4(3) . . . . ?
C21 C22 C23 C24 -0.4(5) . . . . ?
C21 C26 C27 N21 0.8(4) . . . . ?
C21 C26 C27 C28 179.4(3) . . . . ?
C22 C21 C26 C25 -0.1(4) . . . . ?
C22 C21 C26 C27 179.9(3) . . . . ?
C22 C23 C24 C25 -0.5(6) . . . . ?
C23 C24 C25 C26 1.0(6) . . . . ?
C24 C25 C26 C21 -0.8(5) . . . . ?
C24 C25 C26 C27 179.2(3) . . . . ?
C25 C26 C27 N21 -179.2(3) . . . . ?
C25 C26 C27 C28 -0.6(5) . . . . ?
C26 C21 C22 C23 0.6(4) . . . . ?
C26 C27 C28 C29 -178.1(3) . . . . ?
C27 N21 C211 C210 0.7(5) . . . . ?
C27 C28 C29 C210 -0.3(5) . . . . ?
C28 C29 C210 C211 0.4(5) . . . . ?
C29 C210 C211 N21 -0.6(5) . . . . ?
C31 C32 C33 C34 -0.2(5) . . . . ?
C31 C36 C37 N31 1.9(4) . . . . ?
C31 C36 C37 C38 -177.6(3) . . . . ?
C32 C31 C36 C35 0.7(4) . . . . ?
C32 C31 C36 C37 -179.0(3) . . . . ?
C32 C33 C34 C35 0.1(5) . . . . ?
C33 C34 C35 C36 0.3(5) . . . . ?
C34 C35 C36 C31 -0.8(5) . . . . ?
C34 C35 C36 C37 178.9(3) . . . . ?
C35 C36 C37 N31 -177.9(3) . . . . ?
C35 C36 C37 C38 2.7(5) . . . . ?
C36 C31 C32 C33 -0.3(5) . . . . ?
C36 C37 C38 C39 179.1(3) . . . . ?
C37 N31 C311 C310 0.7(5) . . . . ?
C37 C38 C39 C310 0.9(5) . . . . ?
C38 C39 C310 C311 -0.6(5) . . . . ?
C39 C310 C311 N31 -0.2(5) . . . . ?
C110 N12 C16 C15 -177.5(3) . . . . ?
C110 N12 C16 C17 1.2(5) . . . . ?
C110 C19 C111 C112 -143.1(4) . . . . ?
C110 C19 C111 C115 35.2(5) . . . . ?
C111 C19 C110 N12 174.1(3) . . . . ?
C111 C112 C113 N13 -1.1(7) . . . . ?
C112 C111 C115 C114 -0.1(5) . . . . ?
C113 N13 C114 C115 1.5(6) . . . . ?
C114 N13 C113 C112 -0.3(7) . . . . ?
C115 C111 C112 C113 1.2(6) . . . . ?
C211 N21 C27 C26 178.1(3) . . . . ?
C211 N21 C27 C28 -0.6(4) . . . . ?
C311 N31 C37 C36 -179.9(3) . . . . ?
C311 N31 C37 C38 -0.4(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 39.8 5.4 ?
2 0.000 0.500 0.000 39.8 5.4 ?
3 0.257 0.242 0.297 29.5 4.9 ?
4 0.257 0.258 0.797 29.5 4.9 ?
5 0.743 0.758 0.703 29.5 5.1 ?
6 0.743 0.742 0.203 29.5 5.0 ?

_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_recrystallization_method 
'slow diffusion of diisopropylther into acetonitrile'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_schot4_sq
_database_code_depnum_ccdc_archive 'CCDC 1851608'
loop_
_audit_author_name
_audit_author_address
'Olivier SCHOTT'
;Universit? de Montr?al 
Canada
;
_audit_update_record             
;
2018-06-26 deposited with the CCDC.	2019-07-25 downloaded from the CCDC.
;
_vrf_PLAT094_schot4_sq           
;
RESPONSE
Poor data quality. The reflections chosen from the twin data set could be 
interfered by the rest of reflections.
;
_vrf_PLAT342_schot4_sq           
;
RESPONSE
Poor data quality. 
;
_vrf_PLAT906_schot4_sq           
;
RESPONSE
Poor data quality. The reflections chosen from the twin data set could be 
interfered by the rest of reflections.
;
_vrf_PLAT973_schot4_sq           
;
RESPONSE
Fourier truncation errors around rich electronic density of Ir.
;
_vrf_PLAT977_schot4_sq           
;
RESPONSE
Poor data quality and twinning.
;
_audit_creation_date             2018-06-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
'Ir(phenylisoquinoline)2(2,2,4,4 terpyridine)PF6'
_chemical_formula_moiety         'C37 H27 Ir N5, F6 P'
_chemical_formula_sum            'C37 H27 F6 Ir N5 P'
_chemical_formula_weight         878.80
_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 0.0140 0.0070 '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'
F F 0.0580 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -5.7000 5.2680 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0240 0.0130 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2540 0.3330 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.5798(19)
_cell_length_b                   24.646(2)
_cell_length_c                   14.4517(13)
_cell_angle_alpha                90
_cell_angle_beta                 108.834(4)
_cell_angle_gamma                90
_cell_volume                     6937.7(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9482
_cell_measurement_temperature    100
_cell_measurement_theta_max      60.52
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.604
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 126312 reflections, Rint = 0.0844
 (105284 with I > 3sig(I), Rint = 0.0834)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_colour_primary    Yellow
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Venture diffractometer equipped with a Photon 100 CMOS Detector,
a Helios MX optics and a Kappa goniometer. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 1024 x 1024 pixel mode.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15701
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.798
_diffrn_reflns_theta_min         2.515
_diffrn_ambient_temperature      100
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'Metal Jet'
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6736
_reflns_number_total             7954
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       
;
SAINT () ; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_collection       
;
APEX 2 () Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction        
;
SAINT () ; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2007)'
_refine_diff_density_max         3.323
_refine_diff_density_min         -1.206
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         7954
_refine_ls_number_restraints     353
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0710
_refine_ls_restrained_S_all      1.064
_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)+(0.0804P)²+139.9823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1757
_refine_ls_wR_factor_ref         0.1835
_refine_special_details          Twin
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 F18-F17 = F16-F15 = F14-F13
 2.27 with sigma of 0.02
 F6-F5 = F4-F3 = F2-F1
 2.27 with sigma of 0.02
 F12-F11 = F10-F9 = F8-F7
 2.27 with sigma of 0.02
 P3-F18
 1.6 with sigma of 0.02
 P3-F17
 1.6 with sigma of 0.02
 P3-F16
 1.6 with sigma of 0.02
 P3-F15
 1.6 with sigma of 0.02
 P3-F14
 1.6 with sigma of 0.02
 P3-F13
 1.6 with sigma of 0.02
 P2-F12
 1.6 with sigma of 0.02
 P2-F11
 1.6 with sigma of 0.02
 P2-F10
 1.6 with sigma of 0.02
 P2-F9
 1.6 with sigma of 0.02
 P2-F8
 1.6 with sigma of 0.02
 P2-F7
 1.6 with sigma of 0.02
 P1-F6
 1.6 with sigma of 0.02
 P1-F5
 1.6 with sigma of 0.02
 P1-F4
 1.6 with sigma of 0.02
 P1-F3
 1.6 with sigma of 0.02
 P1-F2
 1.6 with sigma of 0.02
 P1-F1
 1.6 with sigma of 0.02
 P1-F2
 1.6 with sigma of 0.04
 P1-F1
 1.6 with sigma of 0.04
 P1-F3
 1.6 with sigma of 0.04
 P1-F5
 1.6 with sigma of 0.04
 P1-F4
 1.6 with sigma of 0.04
 P1-F6
 1.6 with sigma of 0.04
 F1-F3
 2.27 with sigma of 0.04
 F3-F2
 2.27 with sigma of 0.04
 F1-F2
 2.27 with sigma of 0.04
 F1-F6
 2.27 with sigma of 0.04
 F2-F6
 2.27 with sigma of 0.04
 F5-F6
 2.27 with sigma of 0.04
 F4-F6
 2.27 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.002 and sigma
for terminal atoms of 0.002
Uiso(F1) = Uiso(F7)
Uiso(F2) = Uiso(F8)
Uiso(F3) = Uiso(F9)
Uiso(F1) = Uiso(F13)
Uiso(F2) = Uiso(F13)
Uiso(F3) = Uiso(F13)
Uiso(P1) = Uiso(P3)
4. Others
 Sof(P2)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(F11)=Sof(F12)=0.5*(1-FVAR(2))
 Sof(P1)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=0.5*FVAR(2)
 Fixed Sof: P3(0.5) F13(0.5) F14(0.5) F15(0.5) F16(0.5) F17(0.5) F18(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C17(H17), C19(H19), C21(H21),
 C22(H22), C23(H23), C24(H24), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32),
  C33(H33), C34(H34), C37(H37), C38(H38), C39(H39), C110(H110), C113(H113),
 C114(H114), C115(H115), C116(H116), C210(H210), C310(H310)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.67846(2) 0.70354(2) 0.67562(2) 0.03457(13) Uani 1 1 d . U . . .
N11 N 0.6952(3) 0.6472(2) 0.5722(5) 0.0396(9) Uani 1 1 d . U . . .
N12 N 0.5806(3) 0.6655(3) 0.6116(5) 0.0384(9) Uani 1 1 d . U . . .
N13 N 0.2582(4) 0.5583(3) 0.3339(6) 0.0596(12) Uani 1 1 d . U . . .
N21 N 0.7232(4) 0.6475(3) 0.7823(5) 0.0428(10) Uani 1 1 d . U . . .
N31 N 0.6347(3) 0.7636(2) 0.5781(5) 0.0372(9) Uani 1 1 d . U . . .
C11 C 0.7563(4) 0.6378(3) 0.5617(6) 0.0419(10) Uani 1 1 d . U . . .
H11 H 0.7955 0.6557 0.6042 0.050 Uiso 1 1 calc R . . . .
C12 C 0.7647(4) 0.6028(3) 0.4909(6) 0.0435(10) Uani 1 1 d . U . . .
H12 H 0.8089 0.5966 0.4855 0.052 Uiso 1 1 calc R . . . .
C13 C 0.7078(4) 0.5774(3) 0.4290(6) 0.0449(10) Uani 1 1 d . U . . .
H13 H 0.7114 0.5552 0.3772 0.054 Uiso 1 1 calc R . . . .
C14 C 0.6453(4) 0.5847(3) 0.4436(6) 0.0436(10) Uani 1 1 d . U . . .
H14 H 0.6061 0.5655 0.4041 0.052 Uiso 1 1 calc R . . . .
C15 C 0.6393(4) 0.6199(3) 0.5155(6) 0.0404(9) Uani 1 1 d . U . . .
C16 C 0.5752(4) 0.6306(3) 0.5364(6) 0.0392(9) Uani 1 1 d . U . . .
C17 C 0.5117(4) 0.6086(3) 0.4818(6) 0.0399(10) Uani 1 1 d . U . . .
H17 H 0.5088 0.5840 0.4301 0.048 Uiso 1 1 calc R . . . .
C18 C 0.4523(4) 0.6231(3) 0.5037(6) 0.0427(9) Uani 1 1 d . U . . .
C19 C 0.4591(4) 0.6593(3) 0.5795(6) 0.0417(10) Uani 1 1 d . U . . .
H19 H 0.4198 0.6705 0.5955 0.050 Uiso 1 1 calc R . . . .
C21 C 0.6889(4) 0.6072(3) 0.8086(6) 0.0450(10) Uani 1 1 d . U . . .
H21 H 0.6407 0.6044 0.7779 0.054 Uiso 1 1 calc R . . . .
C22 C 0.7223(5) 0.5696(3) 0.8797(6) 0.0481(11) Uani 1 1 d . U . . .
H22 H 0.6970 0.5425 0.9000 0.058 Uiso 1 1 calc R . . . .
C23 C 0.7921(5) 0.5723(3) 0.9199(7) 0.0488(11) Uani 1 1 d . U . . .
H23 H 0.8161 0.5460 0.9665 0.059 Uiso 1 1 calc R . . . .
C24 C 0.8284(5) 0.6143(3) 0.8921(6) 0.0469(11) Uani 1 1 d . U . . .
H24 H 0.8771 0.6161 0.9183 0.056 Uiso 1 1 calc R . . . .
C25 C 0.7923(4) 0.6529(3) 0.8262(6) 0.0440(9) Uani 1 1 d . U . . .
C26 C 0.8221(4) 0.7020(3) 0.7977(6) 0.0426(9) Uani 1 1 d . U . . .
C27 C 0.8897(4) 0.7184(3) 0.8388(6) 0.0444(10) Uani 1 1 d . U . . .
H27 H 0.9209 0.6960 0.8861 0.053 Uiso 1 1 calc R . . . .
C28 C 0.9123(4) 0.7667(3) 0.8124(6) 0.0452(11) Uani 1 1 d . U . . .
H28 H 0.9588 0.7776 0.8410 0.054 Uiso 1 1 calc R . . . .
C29 C 0.8665(4) 0.7990(3) 0.7439(6) 0.0441(11) Uani 1 1 d . U . . .
H29 H 0.8819 0.8325 0.7261 0.053 Uiso 1 1 calc R . . . .
C31 C 0.6269(4) 0.7624(3) 0.4813(6) 0.0393(10) Uani 1 1 d . U . . .
H31 H 0.6485 0.7339 0.4576 0.047 Uiso 1 1 calc R . . . .
C32 C 0.5899(4) 0.7997(3) 0.4166(6) 0.0416(10) Uani 1 1 d . U . . .
H32 H 0.5853 0.7969 0.3492 0.050 Uiso 1 1 calc R . . . .
C33 C 0.5589(4) 0.8419(3) 0.4495(6) 0.0422(10) Uani 1 1 d . U . . .
H33 H 0.5335 0.8688 0.4055 0.051 Uiso 1 1 calc R . . . .
C34 C 0.5656(4) 0.8441(3) 0.5477(6) 0.0405(10) Uani 1 1 d . U . . .
H34 H 0.5443 0.8726 0.5714 0.049 Uiso 1 1 calc R . . . .
C35 C 0.6037(4) 0.8046(3) 0.6130(6) 0.0382(9) Uani 1 1 d . U . . .
C36 C 0.6136(4) 0.8009(3) 0.7169(6) 0.0399(9) Uani 1 1 d . U . . .
C37 C 0.5876(4) 0.8395(3) 0.7675(6) 0.0423(10) Uani 1 1 d . U . . .
H37 H 0.5620 0.8697 0.7340 0.051 Uiso 1 1 calc R . . . .
C38 C 0.6000(4) 0.8329(3) 0.8667(6) 0.0444(10) Uani 1 1 d . U . . .
H38 H 0.5816 0.8580 0.9014 0.053 Uiso 1 1 calc R . . . .
C39 C 0.6393(4) 0.7894(3) 0.9157(7) 0.0446(10) Uani 1 1 d . U . . .
H39 H 0.6488 0.7857 0.9843 0.053 Uiso 1 1 calc R . . . .
C110 C 0.5226(4) 0.6789(3) 0.6313(6) 0.0397(10) Uani 1 1 d . U . . .
H110 H 0.5263 0.7031 0.6839 0.048 Uiso 1 1 calc R . . . .
C112 C 0.3849(4) 0.6005(4) 0.4460(7) 0.0491(10) Uani 1 1 d . U . . .
C113 C 0.3261(4) 0.6319(4) 0.4208(7) 0.0525(11) Uani 1 1 d . U . . .
H113 H 0.3281 0.6683 0.4429 0.063 Uiso 1 1 calc R . . . .
C114 C 0.2648(5) 0.6102(4) 0.3637(7) 0.0563(12) Uani 1 1 d . U . . .
H114 H 0.2254 0.6329 0.3445 0.068 Uiso 1 1 calc R . . . .
C115 C 0.3145(5) 0.5272(4) 0.3591(7) 0.0582(12) Uani 1 1 d . U . . .
H115 H 0.3106 0.4904 0.3382 0.070 Uiso 1 1 calc R . . . .
C116 C 0.3782(5) 0.5466(4) 0.4143(7) 0.0539(11) Uani 1 1 d . U . . .
H116 H 0.4172 0.5235 0.4306 0.065 Uiso 1 1 calc R . . . .
C210 C 0.7985(4) 0.7837(3) 0.7001(6) 0.0426(10) Uani 1 1 d . U . . .
H210 H 0.7684 0.8066 0.6524 0.051 Uiso 1 1 calc R . . . .
C211 C 0.7736(4) 0.7346(3) 0.7257(6) 0.0408(10) Uani 1 1 d . U . . .
C310 C 0.6650(4) 0.7514(3) 0.8657(6) 0.0428(10) Uani 1 1 d . U . . .
H310 H 0.6920 0.7220 0.9004 0.051 Uiso 1 1 calc R . . . .
C311 C 0.6517(4) 0.7557(3) 0.7656(6) 0.0402(10) Uani 1 1 d . U . . .
P1 P 0.5043(7) 1.0002(5) 0.5459(10) 0.0463(6) Uiso 0.167(5) 1 d D U P A -1
F1 F 0.5750(11) 0.9739(11) 0.543(2) 0.0488(7) Uiso 0.167(5) 1 d D U P A -1
F2 F 0.5067(14) 1.0418(9) 0.4593(18) 0.0488(7) Uiso 0.167(5) 1 d D U P A -1
F3 F 0.4683(12) 0.9533(8) 0.468(2) 0.0488(7) Uiso 0.167(5) 1 d D U P A -1
F4 F 0.4308(10) 1.0272(10) 0.526(2) 0.0482(12) Uiso 0.167(5) 1 d D U P A -1
F5 F 0.5060(15) 0.9596(9) 0.6328(19) 0.0492(15) Uiso 0.167(5) 1 d D U P A -1
F6 F 0.5422(13) 1.0451(8) 0.6249(16) 0.0482(16) Uiso 0.167(5) 1 d D U P A -1
P2 P 0.5000(7) 0.9999(5) 0.4903(8) 0.0483(8) Uiso 0.333(5) 1 d D U P A -2
F7 F 0.5805(7) 0.9823(7) 0.5263(12) 0.0488(7) Uiso 0.333(5) 1 d D U P A -2
F8 F 0.4950(8) 0.9632(6) 0.3948(10) 0.0488(7) Uiso 0.333(5) 1 d D U P A -2
F9 F 0.4671(8) 0.9507(6) 0.5350(12) 0.0488(7) Uiso 0.333(5) 1 d D U P A -2
F10 F 0.4214(7) 1.0188(6) 0.4271(11) 0.0496(12) Uiso 0.333(5) 1 d D U P A -2
F11 F 0.5153(9) 1.0439(6) 0.5727(10) 0.0481(11) Uiso 0.333(5) 1 d D U P A -2
F12 F 0.5195(9) 1.0449(6) 0.4199(12) 0.0492(15) Uiso 0.333(5) 1 d D U P A -2
P3 P 0.5017(7) 0.51228(13) 0.7483(11) 0.0463(6) Uiso 0.5 1 d D U P B -3
F13 F 0.5116(5) 0.5766(3) 0.7471(9) 0.0488(7) Uiso 0.5 1 d D U P B -3
F14 F 0.4909(6) 0.5102(5) 0.6324(8) 0.0480(18) Uiso 0.5 1 d D U P B -3
F15 F 0.5833(6) 0.5036(4) 0.7660(9) 0.0510(18) Uiso 0.5 1 d D U P B -3
F16 F 0.4938(7) 0.4474(3) 0.7538(13) 0.0445(15) Uiso 0.5 1 d D U P B -3
F17 F 0.5246(6) 0.5118(6) 0.8652(8) 0.0479(18) Uiso 0.5 1 d D U P B -3
F18 F 0.4236(6) 0.5187(5) 0.7327(9) 0.0539(18) Uiso 0.5 1 d D U P B -3


_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 N11 2.148(6) . ?
Ir1 N12 2.142(6) . ?
Ir1 N21 2.053(7) . ?
Ir1 N31 2.042(6) . ?
Ir1 C211 2.006(8) . ?
Ir1 C311 2.028(8) . ?
N11 C11 1.334(10) . ?
N11 C15 1.357(10) . ?
N12 C16 1.362(10) . ?
N12 C110 1.353(10) . ?
N13 C114 1.344(13) . ?
N13 C115 1.339(12) . ?
N21 C21 1.342(11) . ?
N21 C25 1.363(11) . ?
N31 C31 1.356(10) . ?
N31 C35 1.375(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.374(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(11) . ?
C15 C16 1.469(11) . ?
C16 C17 1.398(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.403(11) . ?
C18 C19 1.386(11) . ?
C18 C112 1.478(11) . ?
C19 H19 0.9500 . ?
C19 C110 1.368(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.366(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.410(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(12) . ?
C25 C26 1.477(12) . ?
C26 C27 1.384(11) . ?
C26 C211 1.433(12) . ?
C27 H27 0.9500 . ?
C27 C28 1.376(12) . ?
C28 H28 0.9500 . ?
C28 C29 1.378(12) . ?
C29 H29 0.9500 . ?
C29 C210 1.390(11) . ?
C31 H31 0.9500 . ?
C31 C32 1.358(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.380(11) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.404(11) . ?
C35 C36 1.452(11) . ?
C36 C37 1.406(11) . ?
C36 C311 1.411(11) . ?
C37 H37 0.9500 . ?
C37 C38 1.383(12) . ?
C38 H38 0.9500 . ?
C38 C39 1.390(12) . ?
C39 H39 0.9500 . ?
C39 C310 1.390(11) . ?
C110 H110 0.9500 . ?
C112 C113 1.383(12) . ?
C112 C116 1.396(13) . ?
C113 H113 0.9500 . ?
C113 C114 1.372(12) . ?
C114 H114 0.9500 . ?
C115 H115 0.9500 . ?
C115 C116 1.381(13) . ?
C116 H116 0.9500 . ?
C210 H210 0.9500 . ?
C210 C211 1.410(11) . ?
C310 H310 0.9500 . ?
C310 C311 1.386(11) . ?
P1 F1 1.605(16) . ?
P1 F2 1.630(15) . ?
P1 F3 1.618(15) . ?
P1 F4 1.591(15) . ?
P1 F5 1.598(16) . ?
P1 F6 1.601(15) . ?
P2 F7 1.629(15) . ?
P2 F8 1.625(14) . ?
P2 F9 1.622(14) . ?
P2 F10 1.645(14) . ?
P2 F11 1.565(14) . ?
P2 F12 1.640(14) . ?
P3 F13 1.599(8) . ?
P3 F14 1.617(13) . ?
P3 F15 1.630(13) . ?
P3 F16 1.612(7) . ?
P3 F17 1.601(13) . ?
P3 F18 1.558(14) . ?

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
N12 Ir1 N11 75.9(2) . . ?
N21 Ir1 N11 87.3(3) . . ?
N21 Ir1 N12 99.3(3) . . ?
N31 Ir1 N11 97.1(2) . . ?
N31 Ir1 N12 82.9(2) . . ?
N31 Ir1 N21 175.5(2) . . ?
C211 Ir1 N11 98.1(3) . . ?
C211 Ir1 N12 173.9(3) . . ?
C211 Ir1 N21 80.6(3) . . ?
C211 Ir1 N31 97.7(3) . . ?
C211 Ir1 C311 87.9(3) . . ?
C311 Ir1 N11 173.8(3) . . ?
C311 Ir1 N12 98.2(3) . . ?
C311 Ir1 N21 95.4(3) . . ?
C311 Ir1 N31 80.3(3) . . ?
C11 N11 Ir1 124.1(5) . . ?
C11 N11 C15 119.5(6) . . ?
C15 N11 Ir1 116.5(5) . . ?
C16 N12 Ir1 116.4(5) . . ?
C110 N12 Ir1 124.9(5) . . ?
C110 N12 C16 118.1(7) . . ?
C115 N13 C114 117.9(8) . . ?
C21 N21 Ir1 124.1(6) . . ?
C21 N21 C25 120.3(7) . . ?
C25 N21 Ir1 115.6(5) . . ?
C31 N31 Ir1 125.1(5) . . ?
C31 N31 C35 118.8(6) . . ?
C35 N31 Ir1 115.6(5) . . ?
N11 C11 H11 118.8 . . ?
N11 C11 C12 122.5(7) . . ?
C12 C11 H11 118.8 . . ?
C11 C12 H12 120.7 . . ?
C13 C12 C11 118.6(8) . . ?
C13 C12 H12 120.7 . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C14 118.8(8) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.6(8) . . ?
C15 C14 H14 119.7 . . ?
N11 C15 C14 119.8(7) . . ?
N11 C15 C16 115.5(7) . . ?
C14 C15 C16 124.7(7) . . ?
N12 C16 C15 115.4(7) . . ?
N12 C16 C17 121.1(7) . . ?
C17 C16 C15 123.5(7) . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(7) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C112 120.3(8) . . ?
C19 C18 C17 118.0(7) . . ?
C19 C18 C112 121.7(8) . . ?
C18 C19 H19 120.2 . . ?
C110 C19 C18 119.6(8) . . ?
C110 C19 H19 120.2 . . ?
N21 C21 H21 119.2 . . ?
N21 C21 C22 121.5(8) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.9(8) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.7(8) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 120.5 . . ?
C25 C24 C23 119.0(8) . . ?
C25 C24 H24 120.5 . . ?
N21 C25 C24 120.2(8) . . ?
N21 C25 C26 114.5(7) . . ?
C24 C25 C26 125.2(8) . . ?
C27 C26 C25 124.8(8) . . ?
C27 C26 C211 121.1(8) . . ?
C211 C26 C25 114.0(7) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.1(8) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 H28 120.5 . . ?
C27 C28 C29 118.9(8) . . ?
C29 C28 H28 120.5 . . ?
C28 C29 H29 119.1 . . ?
C28 C29 C210 121.7(8) . . ?
C210 C29 H29 119.1 . . ?
N31 C31 H31 118.4 . . ?
N31 C31 C32 123.2(7) . . ?
C32 C31 H31 118.4 . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.5(8) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 120.7 . . ?
C32 C33 C34 118.6(8) . . ?
C34 C33 H33 120.7 . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.8(7) . . ?
C35 C34 H34 119.6 . . ?
N31 C35 C34 119.1(7) . . ?
N31 C35 C36 114.0(7) . . ?
C34 C35 C36 126.9(7) . . ?
C37 C36 C35 123.0(7) . . ?
C37 C36 C311 121.2(8) . . ?
C311 C36 C35 115.8(7) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 C36 119.1(8) . . ?
C38 C37 H37 120.5 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.1(8) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.6 . . ?
C310 C39 C38 120.8(8) . . ?
C310 C39 H39 119.6 . . ?
N12 C110 C19 123.5(7) . . ?
N12 C110 H110 118.3 . . ?
C19 C110 H110 118.3 . . ?
C113 C112 C18 121.3(8) . . ?
C113 C112 C116 117.4(8) . . ?
C116 C112 C18 121.3(8) . . ?
C112 C113 H113 120.1 . . ?
C114 C113 C112 119.8(9) . . ?
C114 C113 H113 120.1 . . ?
N13 C114 C113 122.9(9) . . ?
N13 C114 H114 118.6 . . ?
C113 C114 H114 118.6 . . ?
N13 C115 H115 118.8 . . ?
N13 C115 C116 122.4(9) . . ?
C116 C115 H115 118.8 . . ?
C112 C116 H116 120.2 . . ?
C115 C116 C112 119.6(9) . . ?
C115 C116 H116 120.2 . . ?
C29 C210 H210 119.6 . . ?
C29 C210 C211 120.7(8) . . ?
C211 C210 H210 119.6 . . ?
C26 C211 Ir1 114.8(6) . . ?
C210 C211 Ir1 128.9(6) . . ?
C210 C211 C26 116.3(7) . . ?
C39 C310 H310 119.7 . . ?
C311 C310 C39 120.6(8) . . ?
C311 C310 H310 119.7 . . ?
C36 C311 Ir1 113.7(6) . . ?
C310 C311 Ir1 128.0(6) . . ?
C310 C311 C36 118.2(7) . . ?
F1 P1 F2 89.0(10) . . ?
F1 P1 F3 84.7(13) . . ?
F3 P1 F2 92.0(13) . . ?
F4 P1 F1 168.9(15) . . ?
F4 P1 F2 82.2(15) . . ?
F4 P1 F3 88.9(10) . . ?
F4 P1 F5 100.4(17) . . ?
F4 P1 F6 93.1(13) . . ?
F5 P1 F1 88.6(16) . . ?
F5 P1 F2 177.1(17) . . ?
F5 P1 F3 89.4(15) . . ?
F5 P1 F6 89.5(10) . . ?
F6 P1 F1 93.4(14) . . ?
F6 P1 F2 89.1(14) . . ?
F6 P1 F3 177.8(14) . . ?
F7 P2 F10 165.7(9) . . ?
F7 P2 F12 87.2(10) . . ?
F8 P2 F7 84.4(9) . . ?
F8 P2 F10 84.5(9) . . ?
F8 P2 F12 79.1(9) . . ?
F9 P2 F7 100.7(11) . . ?
F9 P2 F8 90.1(10) . . ?
F9 P2 F10 88.3(9) . . ?
F9 P2 F12 166.0(10) . . ?
F11 P2 F7 90.4(11) . . ?
F11 P2 F8 166.8(11) . . ?
F11 P2 F9 102.8(10) . . ?
F11 P2 F10 98.5(11) . . ?
F11 P2 F12 88.6(9) . . ?
F12 P2 F10 81.9(10) . . ?
F13 P3 F14 89.7(7) . . ?
F13 P3 F15 90.2(7) . . ?
F13 P3 F16 177.7(13) . . ?
F13 P3 F17 91.4(8) . . ?
F14 P3 F15 87.0(8) . . ?
F16 P3 F14 92.2(9) . . ?
F16 P3 F15 88.7(7) . . ?
F17 P3 F14 171.0(11) . . ?
F17 P3 F15 84.0(9) . . ?
F17 P3 F16 86.5(10) . . ?
F18 P3 F13 91.5(7) . . ?
F18 P3 F14 93.7(10) . . ?
F18 P3 F15 178.1(8) . . ?
F18 P3 F16 89.5(8) . . ?
F18 P3 F17 95.2(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Slow diffusion of disopropylether into acetonitrile'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_schot2_sq
_database_code_depnum_ccdc_archive 'CCDC 1851595'
loop_
_audit_author_name
_audit_author_address
'Olivier SCHOTT'
;Universit? de Montr?al 
Canada
;
_audit_update_record             
;
2018-06-26 deposited with the CCDC.	2019-07-25 downloaded from the CCDC.
;
_vrf_PLAT410_schot2_sq           
;
RESPONSE
The two calculated hydrogens are separated by 1,874 Ang. 
1,999 Ang is the distance between the H37 and the H31 that corresponds 
to the similar hydrogens of the second coordinated phenylisoquinoline. 
The planarity of phenylisoquinoline is constrained by 
the proximity of two hydrogens.
A weak twist angle is observed between the phenyl and isoquinoline part. 
A weak deviation of the twist angle could involve a short distance between the 
two calculated hydrogens H27 and H211.
;
_vrf_PLAT911_schot2_sq           
;
RESPONSE
Poor data collection
;
_vrf_PLAT913_schot2_sq           
;
RESPONSE
Poor data collection
;
_audit_creation_date             2018-06-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
'Ir(phenylisoquinoline)2 (2,2,5,4 terpyridine)PF6'
_chemical_formula_moiety         'C45 H31 Ir N5, F6 P'
_chemical_formula_sum            'C45 H31 F6 Ir N5 P'
_chemical_formula_weight         978.92
_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 0.0150 0.0070 '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'
F F 0.0600 0.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -5.7010 5.2680 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2600 0.3350 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   39.0974(12)
_cell_length_b                   11.0469(3)
_cell_length_c                   21.9827(7)
_cell_angle_alpha                90
_cell_angle_beta                 110.2910(10)
_cell_angle_gamma                90
_cell_volume                     8905.2(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9545
_cell_measurement_temperature    100
_cell_measurement_theta_max      63.44
_cell_measurement_theta_min      1.86
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.407
_exptl_absorpt_correction_T_max  0.7504
_exptl_absorpt_correction_T_min  0.6178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0491 before and 0.0334 after correction.
The Ratio of minimum to maximum transmission is 0.8233.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_colour_primary    Red
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3856
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Venture diffractometer equipped with a Photon 100 CMOS Detector,
a Helios MX optics and a Kappa goniometer. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 1024 x 1024 pixel mode.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            143630
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         63.460
_diffrn_reflns_theta_min         3.590
_diffrn_ambient_temperature      100
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'Metal Jet'
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10856
_reflns_number_total             11008
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       
;
SAINT (2013) V8.34A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_collection       
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.868
_refine_diff_density_min         -1.279
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       0.00121(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         11008
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0574P)²+54.0335P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1093
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(P1) = Uanis(P1A)
Uanis(F1) = Uanis(F1A)
Uanis(F2) = Uanis(F2A)
Uanis(F3) = Uanis(F3A)
Uanis(F4) = Uanis(F4A)
Uanis(F5) = Uanis(F5A)
Uanis(F6) = Uanis(F6A)
Uanis(F2) = Uanis(F1A)
3. Same fragment restrains
{P1, F1, F2, F3, F4, F5, F6} sigma for 1-2: 0.02, 1-3: 0.04
as
{P1A, F1A, F2A, F3A, F4A, F5A, F6A}
4. Others
 Sof(P1A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(1)
 Sof(P1)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C17(H17), C18(H18), C21(H21),
 C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C31(H31), C32(H32), C34(H34),
  C35(H35), C36(H36), C37(H37), C110(H110), C112(H112), C113(H113), C114(H114),
 C115(H115), C211(H211), C212(H212), C213(H213), C214(H214), C311(H311),
 C312(H312), C313(H313), C314(H314)
;
_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 0.61758(2) 0.50824(2) 0.49114(2) 0.02248(8) Uani 1 1 d . . . . .
N11 N 0.65437(8) 0.3771(3) 0.54941(13) 0.0261(5) Uani 1 1 d . . . . .
N12 N 0.66811(7) 0.6047(2) 0.52836(12) 0.0228(5) Uani 1 1 d . . . . .
N13 N 0.71628(9) 1.1299(3) 0.45742(15) 0.0348(6) Uani 1 1 d . . . . .
N21 N 0.59964(7) 0.5394(3) 0.56620(13) 0.0261(5) Uani 1 1 d . . . . .
N31 N 0.63271(8) 0.4822(3) 0.41199(14) 0.0253(5) Uani 1 1 d . . . . .
C11 C 0.64552(10) 0.2625(3) 0.55765(17) 0.0345(7) Uani 1 1 d . . . . .
H11 H 0.6208 0.2379 0.5386 0.041 Uiso 1 1 calc R . . . .
C12 C 0.67104(11) 0.1785(3) 0.59293(17) 0.0344(7) Uani 1 1 d . . . . .
H12 H 0.6640 0.0979 0.5978 0.041 Uiso 1 1 calc R . . . .
C13 C 0.70703(10) 0.2143(3) 0.62087(16) 0.0311(7) Uani 1 1 d . . . . .
H13 H 0.7250 0.1587 0.6457 0.037 Uiso 1 1 calc R . . . .
C14 C 0.71663(9) 0.3324(3) 0.61215(15) 0.0275(6) Uani 1 1 d . . . . .
H14 H 0.7413 0.3579 0.6301 0.033 Uiso 1 1 calc R . . . .
C15 C 0.68976(9) 0.4127(3) 0.57695(14) 0.0239(6) Uani 1 1 d . . . . .
C16 C 0.69719(8) 0.5410(3) 0.56653(14) 0.0231(6) Uani 1 1 d . . . . .
C17 C 0.73140(8) 0.5952(3) 0.59252(14) 0.0253(6) Uani 1 1 d . . . . .
H17 H 0.7514 0.5515 0.6214 0.030 Uiso 1 1 calc R . . . .
C18 C 0.73595(8) 0.7134(3) 0.57590(15) 0.0259(6) Uani 1 1 d . . . . .
H18 H 0.7592 0.7511 0.5934 0.031 Uiso 1 1 calc R . . . .
C19 C 0.70667(8) 0.7773(3) 0.53365(14) 0.0226(6) Uani 1 1 d . . . . .
C21 C 0.61736(10) 0.6179(4) 0.61484(18) 0.0342(7) Uani 1 1 d . . . . .
H21 H 0.6376 0.6621 0.6118 0.041 Uiso 1 1 calc R . . . .
C22 C 0.60722(10) 0.6354(4) 0.66748(18) 0.0363(8) Uani 1 1 d . . . . .
H22 H 0.6191 0.6947 0.6990 0.044 Uiso 1 1 calc R . . . .
C23 C 0.57897(9) 0.5645(4) 0.67455(16) 0.0312(7) Uani 1 1 d . . . . .
C24 C 0.56901(10) 0.5745(4) 0.73084(18) 0.0392(8) Uani 1 1 d . . . . .
H24 H 0.5808 0.6329 0.7630 0.047 Uiso 1 1 calc R . . . .
C25 C 0.54292(14) 0.5017(4) 0.7392(2) 0.0453(11) Uani 1 1 d . . . . .
H25 H 0.5360 0.5106 0.7763 0.054 Uiso 1 1 calc R . . . .
C26 C 0.52622(13) 0.4132(5) 0.6923(2) 0.0526(12) Uani 1 1 d . . . . .
H26 H 0.5086 0.3604 0.6989 0.063 Uiso 1 1 calc R . . . .
C27 C 0.53487(11) 0.4017(4) 0.6370(2) 0.0428(9) Uani 1 1 d . . . . .
H27 H 0.5235 0.3405 0.6063 0.051 Uiso 1 1 calc R . . . .
C28 C 0.56073(10) 0.4804(3) 0.62524(18) 0.0296(7) Uani 1 1 d . . . . .
C29 C 0.57042(9) 0.4758(3) 0.56775(17) 0.0258(6) Uani 1 1 d . . . . .
C31 C 0.65261(9) 0.3845(3) 0.40479(16) 0.0300(6) Uani 1 1 d . . . . .
H31 H 0.6555 0.3175 0.4332 0.036 Uiso 1 1 calc R . . . .
C32 C 0.66830(10) 0.3799(4) 0.35845(16) 0.0338(7) Uani 1 1 d . . . . .
H32 H 0.6797 0.3077 0.3517 0.041 Uiso 1 1 calc R . . . .
C33 C 0.66742(11) 0.4838(4) 0.32055(19) 0.0358(8) Uani 1 1 d . . . . .
C34 C 0.68829(15) 0.4906(5) 0.2795(2) 0.0496(12) Uani 1 1 d . . . . .
H34 H 0.7011 0.4213 0.2734 0.059 Uiso 1 1 calc R . . . .
C35 C 0.69010(16) 0.5960(6) 0.2487(2) 0.0630(15) Uani 1 1 d . . . . .
H35 H 0.7038 0.5992 0.2204 0.076 Uiso 1 1 calc R . . . .
C36 C 0.67196(17) 0.6998(6) 0.2582(2) 0.0665(16) Uani 1 1 d . . . . .
H36 H 0.6747 0.7739 0.2384 0.080 Uiso 1 1 calc R . . . .
C37 C 0.65016(13) 0.6957(4) 0.29593(19) 0.0470(10) Uani 1 1 d . . . . .
H37 H 0.6373 0.7659 0.3008 0.056 Uiso 1 1 calc R . . . .
C38 C 0.64697(10) 0.5856(4) 0.32771(16) 0.0340(7) Uani 1 1 d . . . . .
C39 C 0.62655(9) 0.5760(3) 0.37056(15) 0.0284(6) Uani 1 1 d . . . . .
C110 C 0.67270(8) 0.7191(3) 0.51330(15) 0.0253(6) Uani 1 1 d . . . . .
H110 H 0.6519 0.7634 0.4875 0.030 Uiso 1 1 calc R . . . .
C111 C 0.70987(8) 0.9003(3) 0.50875(15) 0.0233(6) Uani 1 1 d . . . . .
C112 C 0.73774(10) 0.9797(3) 0.54191(17) 0.0264(6) Uani 1 1 d . . . . .
H112 H 0.7552 0.9575 0.5826 0.032 Uiso 1 1 calc R . . . .
C113 C 0.73977(10) 1.0924(3) 0.51455(17) 0.0303(7) Uani 1 1 d . . . . .
H113 H 0.7589 1.1456 0.5378 0.036 Uiso 1 1 calc R . . . .
C114 C 0.68551(10) 0.9382(3) 0.44907(18) 0.0330(7) Uani 1 1 d . . . . .
H114 H 0.6663 0.8866 0.4243 0.040 Uiso 1 1 calc R . . . .
C115 C 0.68963(11) 1.0531(4) 0.42604(19) 0.0368(8) Uani 1 1 d . . . . .
H115 H 0.6724 1.0782 0.3856 0.044 Uiso 1 1 calc R . . . .
C210 C 0.55243(8) 0.4092(3) 0.50732(15) 0.0259(6) Uani 1 1 d . . . . .
C211 C 0.51746(9) 0.3562(4) 0.48846(18) 0.0339(7) Uani 1 1 d . . . . .
H211 H 0.5036 0.3617 0.5163 0.041 Uiso 1 1 calc R . . . .
C212 C 0.50331(10) 0.2964(4) 0.43006(19) 0.0416(9) Uani 1 1 d . . . . .
H212 H 0.4798 0.2606 0.4180 0.050 Uiso 1 1 calc R . . . .
C213 C 0.52332(11) 0.2879(4) 0.38832(18) 0.0436(10) Uani 1 1 d . . . . .
H213 H 0.5141 0.2429 0.3491 0.052 Uiso 1 1 calc R . . . .
C214 C 0.55700(10) 0.3463(4) 0.40499(17) 0.0359(8) Uani 1 1 d . . . . .
H214 H 0.5701 0.3432 0.3758 0.043 Uiso 1 1 calc R . . . .
C215 C 0.57191(8) 0.4090(3) 0.46336(15) 0.0260(6) Uani 1 1 d . . . . .
C310 C 0.59903(10) 0.6597(3) 0.37758(17) 0.0323(7) Uani 1 1 d . . . . .
C311 C 0.57956(13) 0.7441(4) 0.3300(2) 0.0492(10) Uani 1 1 d . . . . .
H311 H 0.5847 0.7524 0.2910 0.059 Uiso 1 1 calc R . . . .
C312 C 0.55251(15) 0.8158(5) 0.3408(3) 0.0636(14) Uani 1 1 d . . . . .
H312 H 0.5395 0.8735 0.3092 0.076 Uiso 1 1 calc R . . . .
C313 C 0.54476(14) 0.8031(5) 0.3967(3) 0.0584(13) Uani 1 1 d . . . . .
H313 H 0.5268 0.8534 0.4039 0.070 Uiso 1 1 calc R . . . .
C314 C 0.56293(10) 0.7169(4) 0.4429(2) 0.0401(8) Uani 1 1 d . . . . .
H314 H 0.5571 0.7089 0.4813 0.048 Uiso 1 1 calc R . . . .
C315 C 0.58972(8) 0.6416(3) 0.43382(17) 0.0284(6) Uani 1 1 d . . . . .
P1 P 0.68915(13) 0.8982(5) 0.7172(3) 0.0374(5) Uani 0.337(3) 1 d D . P A 1
F1 F 0.7160(4) 0.9515(13) 0.6776(6) 0.0751(10) Uani 0.337(3) 1 d D . P A 1
F2 F 0.6579(3) 0.8772(10) 0.6507(5) 0.0751(10) Uani 0.337(3) 1 d D . P A 1
F3 F 0.7189(3) 0.7915(12) 0.7401(9) 0.0748(16) Uani 0.337(3) 1 d D . P A 1
F4 F 0.6660(3) 0.8398(11) 0.7550(5) 0.0764(14) Uani 0.337(3) 1 d D . P A 1
F5 F 0.7123(3) 0.9725(10) 0.7831(5) 0.0740(15) Uani 0.337(3) 1 d D . P A 1
F6 F 0.6670(6) 1.0223(16) 0.7061(12) 0.0855(19) Uani 0.337(3) 1 d D . P A 1
P1A P 0.70214(7) 0.8917(2) 0.72122(12) 0.0374(5) Uani 0.663(3) 1 d D . P A 2
F1A F 0.71115(19) 0.9278(6) 0.6590(3) 0.0751(10) Uani 0.663(3) 1 d D . P A 2
F2A F 0.67506(15) 0.7970(5) 0.6778(3) 0.0751(10) Uani 0.663(3) 1 d D . P A 2
F3A F 0.73483(16) 0.7910(6) 0.7422(4) 0.0748(16) Uani 0.663(3) 1 d D . P A 2
F4A F 0.69524(16) 0.8603(6) 0.7868(2) 0.0764(14) Uani 0.663(3) 1 d D . P A 2
F5A F 0.73300(19) 0.9878(5) 0.7621(3) 0.0740(15) Uani 0.663(3) 1 d D . P A 2
F6A F 0.6734(3) 0.9965(8) 0.7062(5) 0.0855(19) Uani 0.663(3) 1 d D . P A 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 N11 2.129(3) . ?
Ir1 N12 2.142(3) . ?
Ir1 N21 2.034(3) . ?
Ir1 N31 2.043(3) . ?
Ir1 C215 2.002(3) . ?
Ir1 C315 1.998(3) . ?
N11 C11 1.341(4) . ?
N11 C15 1.362(4) . ?
N12 C16 1.353(4) . ?
N12 C110 1.334(4) . ?
N13 C113 1.339(5) . ?
N13 C115 1.335(5) . ?
N21 C21 1.364(5) . ?
N21 C29 1.352(4) . ?
N31 C31 1.371(5) . ?
N31 C39 1.345(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(5) . ?
C15 C16 1.480(4) . ?
C16 C17 1.395(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(4) . ?
C19 C110 1.402(4) . ?
C19 C111 1.486(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.361(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.406(5) . ?
C23 C24 1.424(5) . ?
C23 C28 1.418(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.360(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.406(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.375(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.424(5) . ?
C28 C29 1.441(5) . ?
C29 C210 1.467(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.360(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.412(6) . ?
C33 C34 1.413(6) . ?
C33 C38 1.420(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.361(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.402(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.381(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.430(5) . ?
C38 C39 1.434(5) . ?
C39 C310 1.466(5) . ?
C110 H110 0.9500 . ?
C111 C112 1.392(4) . ?
C111 C114 1.392(5) . ?
C112 H112 0.9500 . ?
C112 C113 1.397(5) . ?
C113 H113 0.9500 . ?
C114 H114 0.9500 . ?
C114 C115 1.397(5) . ?
C115 H115 0.9500 . ?
C210 C211 1.412(4) . ?
C210 C215 1.423(4) . ?
C211 H211 0.9500 . ?
C211 C212 1.378(5) . ?
C212 H212 0.9500 . ?
C212 C213 1.400(6) . ?
C213 H213 0.9500 . ?
C213 C214 1.396(5) . ?
C214 H214 0.9500 . ?
C214 C215 1.396(5) . ?
C310 C311 1.412(5) . ?
C310 C315 1.419(5) . ?
C311 H311 0.9500 . ?
C311 C312 1.406(7) . ?
C312 H312 0.9500 . ?
C312 C313 1.369(8) . ?
C313 H313 0.9500 . ?
C313 C314 1.395(6) . ?
C314 H314 0.9500 . ?
C314 C315 1.405(5) . ?
P1 F1 1.685(11) . ?
P1 F2 1.563(10) . ?
P1 F3 1.608(11) . ?
P1 F4 1.562(9) . ?
P1 F5 1.638(10) . ?
P1 F6 1.595(12) . ?
P1A F1A 1.578(6) . ?
P1A F2A 1.557(5) . ?
P1A F3A 1.636(6) . ?
P1A F4A 1.595(5) . ?
P1A F5A 1.624(6) . ?
P1A F6A 1.567(6) . ?

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
N11 Ir1 N12 76.56(10) . . ?
N21 Ir1 N11 88.74(11) . . ?
N21 Ir1 N12 97.91(10) . . ?
N21 Ir1 N31 176.41(11) . . ?
N31 Ir1 N11 94.69(11) . . ?
N31 Ir1 N12 83.92(11) . . ?
C215 Ir1 N11 98.97(12) . . ?
C215 Ir1 N12 174.96(11) . . ?
C215 Ir1 N21 79.53(12) . . ?
C215 Ir1 N31 98.87(12) . . ?
C315 Ir1 N11 171.16(11) . . ?
C315 Ir1 N12 95.90(12) . . ?
C315 Ir1 N21 96.95(13) . . ?
C315 Ir1 N31 79.77(13) . . ?
C315 Ir1 C215 88.75(13) . . ?
C11 N11 Ir1 124.9(2) . . ?
C11 N11 C15 118.8(3) . . ?
C15 N11 Ir1 116.2(2) . . ?
C16 N12 Ir1 116.3(2) . . ?
C110 N12 Ir1 124.2(2) . . ?
C110 N12 C16 119.4(3) . . ?
C115 N13 C113 116.6(3) . . ?
C21 N21 Ir1 121.3(2) . . ?
C29 N21 Ir1 117.7(2) . . ?
C29 N21 C21 121.0(3) . . ?
C31 N31 Ir1 123.5(2) . . ?
C39 N31 Ir1 115.5(2) . . ?
C39 N31 C31 120.3(3) . . ?
N11 C11 H11 118.7 . . ?
N11 C11 C12 122.5(3) . . ?
C12 C11 H11 118.7 . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.8(3) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.2(3) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.3(3) . . ?
C15 C14 H14 120.4 . . ?
N11 C15 C14 121.3(3) . . ?
N11 C15 C16 115.5(3) . . ?
C14 C15 C16 123.2(3) . . ?
N12 C16 C15 115.3(3) . . ?
N12 C16 C17 120.7(3) . . ?
C17 C16 C15 124.1(3) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.4(3) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C110 116.8(3) . . ?
C18 C19 C111 123.7(3) . . ?
C110 C19 C111 119.5(3) . . ?
N21 C21 H21 118.7 . . ?
C22 C21 N21 122.6(3) . . ?
C22 C21 H21 118.7 . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.1(3) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 C24 121.0(3) . . ?
C22 C23 C28 119.1(3) . . ?
C28 C23 C24 119.9(3) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 120.9(4) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.5(4) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.2(4) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.8(4) . . ?
C28 C27 H27 119.6 . . ?
C23 C28 C27 117.5(3) . . ?
C23 C28 C29 118.6(3) . . ?
C27 C28 C29 123.9(3) . . ?
N21 C29 C28 119.1(3) . . ?
N21 C29 C210 112.4(3) . . ?
C28 C29 C210 128.5(3) . . ?
N31 C31 H31 118.8 . . ?
C32 C31 N31 122.5(3) . . ?
C32 C31 H31 118.8 . . ?
C31 C32 H32 120.4 . . ?
C31 C32 C33 119.1(4) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 C34 121.3(4) . . ?
C32 C33 C38 118.5(3) . . ?
C34 C33 C38 120.0(4) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.3(5) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.6(4) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.8(5) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.9(5) . . ?
C38 C37 H37 120.1 . . ?
C33 C38 C37 118.2(4) . . ?
C33 C38 C39 118.5(3) . . ?
C37 C38 C39 123.1(4) . . ?
N31 C39 C38 119.4(3) . . ?
N31 C39 C310 112.3(3) . . ?
C38 C39 C310 128.2(3) . . ?
N12 C110 C19 123.3(3) . . ?
N12 C110 H110 118.4 . . ?
C19 C110 H110 118.4 . . ?
C112 C111 C19 122.3(3) . . ?
C114 C111 C19 120.3(3) . . ?
C114 C111 C112 117.3(3) . . ?
C111 C112 H112 120.4 . . ?
C111 C112 C113 119.2(3) . . ?
C113 C112 H112 120.4 . . ?
N13 C113 C112 123.8(3) . . ?
N13 C113 H113 118.1 . . ?
C112 C113 H113 118.1 . . ?
C111 C114 H114 120.4 . . ?
C111 C114 C115 119.2(3) . . ?
C115 C114 H114 120.4 . . ?
N13 C115 C114 123.9(3) . . ?
N13 C115 H115 118.1 . . ?
C114 C115 H115 118.1 . . ?
C211 C210 C29 125.8(3) . . ?
C211 C210 C215 119.5(3) . . ?
C215 C210 C29 114.5(3) . . ?
C210 C211 H211 119.7 . . ?
C212 C211 C210 120.5(3) . . ?
C212 C211 H211 119.7 . . ?
C211 C212 H212 119.7 . . ?
C211 C212 C213 120.5(3) . . ?
C213 C212 H212 119.7 . . ?
C212 C213 H213 120.4 . . ?
C214 C213 C212 119.2(4) . . ?
C214 C213 H213 120.4 . . ?
C213 C214 H214 119.1 . . ?
C215 C214 C213 121.7(3) . . ?
C215 C214 H214 119.1 . . ?
C210 C215 Ir1 115.0(2) . . ?
C214 C215 Ir1 126.6(2) . . ?
C214 C215 C210 118.3(3) . . ?
C311 C310 C39 124.4(3) . . ?
C311 C310 C315 120.2(4) . . ?
C315 C310 C39 115.0(3) . . ?
C310 C311 H311 120.3 . . ?
C312 C311 C310 119.3(4) . . ?
C312 C311 H311 120.3 . . ?
C311 C312 H312 119.7 . . ?
C313 C312 C311 120.5(4) . . ?
C313 C312 H312 119.7 . . ?
C312 C313 H313 119.7 . . ?
C312 C313 C314 120.6(4) . . ?
C314 C313 H313 119.7 . . ?
C313 C314 H314 119.5 . . ?
C313 C314 C315 121.1(4) . . ?
C315 C314 H314 119.5 . . ?
C310 C315 Ir1 113.9(2) . . ?
C314 C315 Ir1 128.1(3) . . ?
C314 C315 C310 118.1(3) . . ?
F2 P1 F1 89.5(6) . . ?
F2 P1 F3 115.4(8) . . ?
F2 P1 F5 156.1(7) . . ?
F2 P1 F6 77.1(10) . . ?
F3 P1 F1 84.6(8) . . ?
F3 P1 F5 88.4(8) . . ?
F4 P1 F1 175.7(8) . . ?
F4 P1 F2 91.6(6) . . ?
F4 P1 F3 91.1(7) . . ?
F4 P1 F5 88.9(7) . . ?
F4 P1 F6 93.0(10) . . ?
F5 P1 F1 91.7(7) . . ?
F6 P1 F1 91.2(10) . . ?
F6 P1 F3 166.7(12) . . ?
F6 P1 F5 79.0(10) . . ?
F1A P1A F3A 91.7(4) . . ?
F1A P1A F4A 176.3(4) . . ?
F1A P1A F5A 88.1(3) . . ?
F2A P1A F1A 87.0(3) . . ?
F2A P1A F3A 90.9(4) . . ?
F2A P1A F4A 96.6(3) . . ?
F2A P1A F5A 174.1(4) . . ?
F2A P1A F6A 94.7(5) . . ?
F4A P1A F3A 87.6(4) . . ?
F4A P1A F5A 88.2(4) . . ?
F5A P1A F3A 86.0(3) . . ?
F6A P1A F1A 89.4(5) . . ?
F6A P1A F3A 174.4(6) . . ?
F6A P1A F4A 91.0(5) . . ?
F6A P1A F5A 88.5(5) . . ?

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 N11 C11 C12 175.9(3) . . . . ?
Ir1 N11 C15 C14 -175.4(2) . . . . ?
Ir1 N11 C15 C16 4.5(3) . . . . ?
Ir1 N12 C16 C15 0.1(3) . . . . ?
Ir1 N12 C16 C17 179.3(2) . . . . ?
Ir1 N12 C110 C19 -174.2(2) . . . . ?
Ir1 N21 C21 C22 -176.2(3) . . . . ?
Ir1 N21 C29 C28 169.7(3) . . . . ?
Ir1 N21 C29 C210 -10.3(4) . . . . ?
Ir1 N31 C31 C32 -167.1(3) . . . . ?
Ir1 N31 C39 C38 158.0(3) . . . . ?
Ir1 N31 C39 C310 -20.5(4) . . . . ?
N11 C11 C12 C13 0.2(6) . . . . ?
N11 C15 C16 N12 -3.0(4) . . . . ?
N11 C15 C16 C17 177.9(3) . . . . ?
N12 C16 C17 C18 -3.8(4) . . . . ?
N21 C21 C22 C23 4.3(6) . . . . ?
N21 C29 C210 C211 -165.8(3) . . . . ?
N21 C29 C210 C215 9.1(4) . . . . ?
N31 C31 C32 C33 6.7(5) . . . . ?
N31 C39 C310 C311 -160.7(4) . . . . ?
N31 C39 C310 C315 12.4(4) . . . . ?
C11 N11 C15 C14 1.1(4) . . . . ?
C11 N11 C15 C16 -179.0(3) . . . . ?
C11 C12 C13 C14 -0.8(5) . . . . ?
C12 C13 C14 C15 1.6(5) . . . . ?
C13 C14 C15 N11 -1.7(5) . . . . ?
C13 C14 C15 C16 178.4(3) . . . . ?
C14 C15 C16 N12 176.9(3) . . . . ?
C14 C15 C16 C17 -2.2(5) . . . . ?
C15 N11 C11 C12 -0.3(5) . . . . ?
C15 C16 C17 C18 175.3(3) . . . . ?
C16 N12 C110 C19 1.8(5) . . . . ?
C16 C17 C18 C19 -0.1(5) . . . . ?
C17 C18 C19 C110 4.4(4) . . . . ?
C17 C18 C19 C111 -174.4(3) . . . . ?
C18 C19 C110 N12 -5.4(5) . . . . ?
C18 C19 C111 C112 -24.5(5) . . . . ?
C18 C19 C111 C114 152.7(3) . . . . ?
C19 C111 C112 C113 177.9(3) . . . . ?
C19 C111 C114 C115 -178.5(3) . . . . ?
C21 N21 C29 C28 -7.6(5) . . . . ?
C21 N21 C29 C210 172.4(3) . . . . ?
C21 C22 C23 C24 176.1(4) . . . . ?
C21 C22 C23 C28 -2.7(6) . . . . ?
C22 C23 C24 C25 -176.7(4) . . . . ?
C22 C23 C28 C27 173.8(4) . . . . ?
C22 C23 C28 C29 -3.6(5) . . . . ?
C23 C24 C25 C26 1.6(7) . . . . ?
C23 C28 C29 N21 8.8(5) . . . . ?
C23 C28 C29 C210 -171.2(3) . . . . ?
C24 C23 C28 C27 -5.1(6) . . . . ?
C24 C23 C28 C29 177.5(3) . . . . ?
C24 C25 C26 C27 -2.3(8) . . . . ?
C25 C26 C27 C28 -0.8(8) . . . . ?
C26 C27 C28 C23 4.5(6) . . . . ?
C26 C27 C28 C29 -178.3(4) . . . . ?
C27 C28 C29 N21 -168.5(4) . . . . ?
C27 C28 C29 C210 11.6(6) . . . . ?
C28 C23 C24 C25 2.1(6) . . . . ?
C28 C29 C210 C211 14.2(6) . . . . ?
C28 C29 C210 C215 -171.0(3) . . . . ?
C29 N21 C21 C22 1.0(6) . . . . ?
C29 C210 C211 C212 179.5(4) . . . . ?
C29 C210 C215 Ir1 -3.9(4) . . . . ?
C29 C210 C215 C214 179.1(3) . . . . ?
C31 N31 C39 C38 -13.1(5) . . . . ?
C31 N31 C39 C310 168.5(3) . . . . ?
C31 C32 C33 C34 169.4(4) . . . . ?
C31 C32 C33 C38 -6.3(5) . . . . ?
C32 C33 C34 C35 -173.0(4) . . . . ?
C32 C33 C38 C37 171.7(4) . . . . ?
C32 C33 C38 C39 -3.3(5) . . . . ?
C33 C34 C35 C36 1.4(8) . . . . ?
C33 C38 C39 N31 13.0(5) . . . . ?
C33 C38 C39 C310 -168.8(3) . . . . ?
C34 C33 C38 C37 -4.1(6) . . . . ?
C34 C33 C38 C39 -179.0(4) . . . . ?
C34 C35 C36 C37 -3.9(9) . . . . ?
C35 C36 C37 C38 2.3(8) . . . . ?
C36 C37 C38 C33 1.7(6) . . . . ?
C36 C37 C38 C39 176.4(4) . . . . ?
C37 C38 C39 N31 -161.7(4) . . . . ?
C37 C38 C39 C310 16.5(6) . . . . ?
C38 C33 C34 C35 2.6(7) . . . . ?
C38 C39 C310 C311 21.0(6) . . . . ?
C38 C39 C310 C315 -165.9(3) . . . . ?
C39 N31 C31 C32 3.2(5) . . . . ?
C39 C310 C311 C312 177.0(4) . . . . ?
C39 C310 C315 Ir1 1.5(4) . . . . ?
C39 C310 C315 C314 -178.7(3) . . . . ?
C110 N12 C16 C15 -176.2(3) . . . . ?
C110 N12 C16 C17 2.9(4) . . . . ?
C110 C19 C111 C112 156.7(3) . . . . ?
C110 C19 C111 C114 -26.1(4) . . . . ?
C111 C19 C110 N12 173.4(3) . . . . ?
C111 C112 C113 N13 -0.1(5) . . . . ?
C111 C114 C115 N13 1.3(7) . . . . ?
C112 C111 C114 C115 -1.1(5) . . . . ?
C113 N13 C115 C114 -0.8(6) . . . . ?
C114 C111 C112 C113 0.6(5) . . . . ?
C115 N13 C113 C112 0.2(5) . . . . ?
C210 C211 C212 C213 -0.3(6) . . . . ?
C211 C210 C215 Ir1 171.3(3) . . . . ?
C211 C210 C215 C214 -5.7(5) . . . . ?
C211 C212 C213 C214 -3.4(7) . . . . ?
C212 C213 C214 C215 2.5(7) . . . . ?
C213 C214 C215 Ir1 -174.6(3) . . . . ?
C213 C214 C215 C210 2.0(6) . . . . ?
C215 C210 C211 C212 4.9(6) . . . . ?
C310 C311 C312 C313 -0.8(9) . . . . ?
C311 C310 C315 Ir1 174.9(3) . . . . ?
C311 C310 C315 C314 -5.2(6) . . . . ?
C311 C312 C313 C314 -1.5(9) . . . . ?
C312 C313 C314 C315 0.4(8) . . . . ?
C313 C314 C315 Ir1 -177.2(4) . . . . ?
C313 C314 C315 C310 3.0(6) . . . . ?
C315 C310 C311 C312 4.2(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
