# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_7b
_database_code_depnum_ccdc_archive 'CCDC 1535295'
_audit_update_record             
;
2017-02-28 deposited with the CCDC.
2017-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41.50 H30 Cl F9 Ir N3'
_chemical_formula_weight         969.33

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.168(4)
_cell_length_b                   10.156(2)
_cell_length_c                   20.551(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.693(3)
_cell_angle_gamma                90
_cell_volume                     3779.2(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9927
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.55

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_F_000             1900
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.683
_shelx_estimated_absorpt_T_min   0.328
_shelx_estimated_absorpt_T_max   0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5421
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23138
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.989
_diffrn_reflns_theta_max         27.557
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8692
_reflns_number_gt                8040
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0369P)²+9.8773P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8692
_refine_ls_number_parameters     539
_refine_ls_number_restraints     183
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0780
_refine_ls_wR_factor_gt          0.0763
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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 1.04469(2) 2.04202(2) 1.30292(2) 0.01525(5) Uani 1 1 d . . . . .
N1 N 0.97554(17) 1.9602(3) 1.36593(15) 0.0201(6) Uani 1 1 d . . . . .
N2 N 1.12408(15) 2.0970(3) 1.24227(13) 0.0168(5) Uani 1 1 d . . . . .
N3 N 0.92833(19) 2.1123(3) 1.18653(15) 0.0296(7) Uani 1 1 d . . . . .
F1 F 1.10873(14) 1.8015(3) 1.52929(12) 0.0424(6) Uani 1 1 d . . . . .
F2 F 1.31515(13) 1.9568(2) 1.43254(12) 0.0318(5) Uani 1 1 d . . . . .
F3 F 1.19097(14) 1.7553(2) 1.14083(13) 0.0395(6) Uani 1 1 d . . . . .
F4 F 1.02274(18) 1.5137(2) 1.25097(13) 0.0468(7) Uani 1 1 d . . . . .
F5 F 0.90200(12) 2.2350(2) 1.32679(12) 0.0318(5) Uani 1 1 d . . . . .
F6 F 0.88692(15) 2.4622(3) 1.38798(16) 0.0472(7) Uani 1 1 d . . . . .
F7 F 1.00653(17) 2.5928(2) 1.44375(14) 0.0466(7) Uani 1 1 d . . . . .
F8 F 1.14391(14) 2.4908(2) 1.43608(12) 0.0357(5) Uani 1 1 d . . . . .
F9 F 1.16218(11) 2.2636(2) 1.37768(10) 0.0238(4) Uani 1 1 d . . . . .
Cl2S Cl 0.9958(3) 1.8639(6) 1.0780(2) 0.1122(17) Uani 0.5 1 d . U P A -1
Cl1S Cl 0.9168(3) 1.8308(8) 0.9542(3) 0.157(3) Uani 0.5 1 d . U P A -1
C1S C 0.9682(10) 1.9330(18) 1.0036(7) 0.105(4) Uani 0.5 1 d . U P A -1
H1S1 H 0.9392 2.0135 1.0108 0.126 Uiso 0.5 1 calc R U P A -1
H1S2 H 1.0124 1.9596 0.9818 0.126 Uiso 0.5 1 calc R U P A -1
C11 C 1.12035(19) 1.9823(3) 1.37653(15) 0.0160(6) Uani 1 1 d . . . . .
C12 C 1.08877(19) 1.9160(3) 1.42808(16) 0.0187(6) Uani 1 1 d . . . . .
C13 C 1.1362(2) 1.8649(4) 1.47877(17) 0.0264(8) Uani 1 1 d . . . . .
C14 C 1.2121(2) 1.8771(4) 1.48154(18) 0.0308(8) Uani 1 1 d . . . . .
H14 H 1.2430 1.8417 1.5168 0.037 Uiso 1 1 calc R U . . .
C15 C 1.2408(2) 1.9430(3) 1.43082(18) 0.0227(7) Uani 1 1 d . . . . .
C16 C 1.19757(19) 1.9949(3) 1.37902(16) 0.0188(6) Uani 1 1 d . . . . .
H16 H 1.2199 2.0392 1.3450 0.023 Uiso 1 1 calc R U . . .
C22 C 0.9019(2) 1.9507(4) 1.3538(2) 0.0270(8) Uani 1 1 d . . . . .
H22 H 0.8799 1.9861 1.3141 0.032 Uiso 1 1 calc R U . . .
C23 C 0.8569(2) 1.8922(4) 1.3963(2) 0.0316(8) Uani 1 1 d . . . . .
H23 H 0.8051 1.8861 1.3857 0.038 Uiso 1 1 calc R U . . .
C24 C 0.8887(2) 1.8426(4) 1.45477(19) 0.0293(8) Uani 1 1 d . . . . .
H24 H 0.8589 1.8036 1.4854 0.035 Uiso 1 1 calc R U . . .
C25 C 0.9646(2) 1.8506(3) 1.46798(17) 0.0230(7) Uani 1 1 d . . . . .
H25 H 0.9869 1.8175 1.5081 0.028 Uiso 1 1 calc R U . . .
C26 C 1.00823(19) 1.9070(3) 1.42270(16) 0.0189(6) Uani 1 1 d . . . . .
C31 C 1.06555(19) 1.8634(3) 1.26066(16) 0.0211(7) Uani 1 1 d . . . . .
C32 C 1.0327(2) 1.7414(3) 1.27153(17) 0.0263(8) Uani 1 1 d . . . . .
H32 H 0.9953 1.7348 1.3010 0.032 Uiso 1 1 calc R U . . .
C33 C 1.0547(2) 1.6317(4) 1.23952(19) 0.0309(8) Uani 1 1 d . . . . .
C34 C 1.1079(2) 1.6335(4) 1.19523(19) 0.0289(8) Uani 1 1 d . . . . .
H34 H 1.1217 1.5562 1.1731 0.035 Uiso 1 1 calc R U . . .
C35 C 1.1398(2) 1.7534(4) 1.18503(18) 0.0257(7) Uani 1 1 d . . . . .
C36 C 1.12186(18) 1.8686(3) 1.21730(16) 0.0196(6) Uani 1 1 d . . . . .
C42 C 1.1477(2) 2.2220(3) 1.23520(16) 0.0210(7) Uani 1 1 d . . . . .
H42 H 1.1232 2.2911 1.2560 0.025 Uiso 1 1 calc R U . . .
C43 C 1.2057(2) 2.2531(4) 1.19909(17) 0.0260(8) Uani 1 1 d . . . . .
H43 H 1.2213 2.3419 1.1954 0.031 Uiso 1 1 calc R U . . .
C44 C 1.2412(2) 2.1527(4) 1.16818(19) 0.0298(8) Uani 1 1 d . . . . .
H44 H 1.2827 2.1714 1.1444 0.036 Uiso 1 1 calc R U . . .
C45 C 1.2155(2) 2.0257(4) 1.17237(18) 0.0263(8) Uani 1 1 d . . . . .
H45 H 1.2385 1.9566 1.1503 0.032 Uiso 1 1 calc R U . . .
C46 C 1.15558(19) 1.9975(3) 1.20887(16) 0.0192(6) Uani 1 1 d . . . . .
C50 C 0.96879(19) 2.0884(4) 1.23107(17) 0.0219(7) Uani 1 1 d . . . . .
C51 C 0.8799(2) 2.1280(5) 1.1301(2) 0.0369(8) Uani 1 1 d . U . . .
C52 C 0.8281(3) 2.0280(5) 1.1157(3) 0.0570(12) Uani 1 1 d D U . . .
C53 C 0.7821(4) 2.0419(6) 1.0580(3) 0.0633(15) Uani 1 1 d . U . . .
H53 H 0.7462 1.9763 1.0460 0.076 Uiso 1 1 calc R U . . .
C54 C 0.7888(3) 2.1508(6) 1.0183(2) 0.0486(10) Uani 1 1 d . U . . .
H54 H 0.7597 2.1562 0.9778 0.058 Uiso 1 1 calc R U . . .
C55 C 0.8365(3) 2.2503(5) 1.0365(2) 0.0476(10) Uani 1 1 d . U . . .
H55 H 0.8382 2.3261 1.0095 0.057 Uiso 1 1 calc R U . . .
C56 C 0.8827(3) 2.2429(5) 1.0939(2) 0.0452(10) Uani 1 1 d D U . . .
C61 C 1.03290(19) 2.2310(3) 1.34906(15) 0.0187(6) Uani 1 1 d . . . . .
C62 C 0.9649(2) 2.2918(4) 1.35376(17) 0.0245(7) Uani 1 1 d . . . . .
C63 C 0.9548(2) 2.4107(4) 1.3850(2) 0.0299(8) Uani 1 1 d . . . . .
C64 C 1.0151(3) 2.4779(4) 1.41306(19) 0.0302(9) Uani 1 1 d . . . . .
C65 C 1.0839(2) 2.4250(4) 1.40966(17) 0.0257(8) Uani 1 1 d . . . . .
C66 C 1.09107(19) 2.3053(3) 1.37841(16) 0.0198(6) Uani 1 1 d . . . . .
C504 C 0.9330(4) 2.3519(6) 1.1182(3) 0.0727(15) Uani 1 1 d D U . . .
H504 H 0.9412 2.3495 1.1669 0.087 Uiso 0.5 1 calc R U P B 1
H505 H 0.9779 2.3160 1.1436 0.087 Uiso 0.5 1 calc R U P C 2
C505 C 1.0090(6) 2.3070(15) 1.0843(7) 0.090(3) Uani 0.5 1 d D U P D 1
H50G H 1.0003 2.3120 1.0367 0.135 Uiso 0.5 1 calc R U P D 1
H50H H 1.0219 2.2164 1.0972 0.135 Uiso 0.5 1 calc R U P D 1
H50I H 1.0497 2.3659 1.0991 0.135 Uiso 0.5 1 calc R U P D 1
C506 C 0.9170(11) 2.4906(12) 1.0946(10) 0.107(4) Uani 0.5 1 d D U P D 1
H50J H 0.8771 2.5279 1.1181 0.161 Uiso 0.5 1 calc R U P D 1
H50K H 0.9020 2.4892 1.0477 0.161 Uiso 0.5 1 calc R U P D 1
H50L H 0.9615 2.5447 1.1027 0.161 Uiso 0.5 1 calc R U P D 1
C515 C 0.8797(8) 2.4348(13) 1.1674(7) 0.089(3) Uani 0.5 1 d D U P D 2
H51A H 0.9099 2.4995 1.1929 0.134 Uiso 0.5 1 calc R U P D 2
H51B H 0.8580 2.3728 1.1970 0.134 Uiso 0.5 1 calc R U P D 2
H51C H 0.8402 2.4802 1.1409 0.134 Uiso 0.5 1 calc R U P D 2
C516 C 0.9545(9) 2.4496(14) 1.0679(7) 0.090(4) Uani 0.5 1 d D U P D 2
H51D H 0.9851 2.4057 1.0373 0.135 Uiso 0.5 1 calc R U P D 2
H51E H 0.9824 2.5220 1.0896 0.135 Uiso 0.5 1 calc R U P D 2
H51F H 0.9098 2.4845 1.0439 0.135 Uiso 0.5 1 calc R U P D 2
C502 C 0.7852(4) 1.7966(6) 1.1384(3) 0.0782(18) Uani 1 1 d D U . . .
H50A H 0.7858 1.7280 1.1720 0.117 Uiso 1 1 calc R U . . .
H50B H 0.8152 1.7683 1.1035 0.117 Uiso 1 1 calc R U . . .
H50C H 0.7343 1.8116 1.1204 0.117 Uiso 1 1 calc R U . . .
C501 C 0.8159(4) 1.9207(7) 1.1679(3) 0.0694(14) Uani 1 1 d D U . . .
H501 H 0.8648 1.9001 1.1915 0.083 Uiso 1 1 calc R U . . .
C503 C 0.7624(5) 1.9703(9) 1.2198(4) 0.095(2) Uani 1 1 d D U . . .
H50D H 0.7110 1.9594 1.2021 0.143 Uiso 1 1 calc R U . . .
H50E H 0.7721 2.0635 1.2294 0.143 Uiso 1 1 calc R U . . .
H50F H 0.7710 1.9187 1.2600 0.143 Uiso 1 1 calc R U . . .


_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 C50 1.993(4) . ?
Ir1 C11 2.051(3) . ?
Ir1 N1 2.052(3) . ?
Ir1 N2 2.059(3) . ?
Ir1 C31 2.060(4) . ?
Ir1 C61 2.160(3) . ?
N1 C22 1.344(5) . ?
N1 C26 1.375(4) . ?
N2 C42 1.352(4) . ?
N2 C46 1.372(4) . ?
N3 C50 1.152(5) . ?
N3 C51 1.407(5) . ?
F1 C13 1.351(4) . ?
F2 C15 1.356(4) . ?
F3 C35 1.352(4) . ?
F4 C33 1.361(4) . ?
F5 C62 1.357(4) . ?
F6 C63 1.345(4) . ?
F7 C64 1.342(4) . ?
F8 C65 1.354(5) . ?
F9 C66 1.361(4) . ?
Cl2S C1S 1.720(16) . ?
Cl1S C1S 1.681(17) . ?
C11 C16 1.406(5) . ?
C11 C12 1.416(5) . ?
C12 C13 1.397(5) . ?
C12 C26 1.461(5) . ?
C13 C14 1.380(6) . ?
C14 C15 1.377(5) . ?
C15 C16 1.375(5) . ?
C22 C23 1.379(5) . ?
C23 C24 1.385(6) . ?
C24 C25 1.385(6) . ?
C25 C26 1.395(5) . ?
C31 C32 1.401(5) . ?
C31 C36 1.412(5) . ?
C32 C33 1.370(5) . ?
C33 C34 1.381(6) . ?
C34 C35 1.372(5) . ?
C35 C36 1.396(5) . ?
C36 C46 1.461(5) . ?
C42 C43 1.375(5) . ?
C43 C44 1.388(5) . ?
C44 C45 1.378(5) . ?
C45 C46 1.401(5) . ?
C51 C56 1.387(6) . ?
C51 C52 1.399(7) . ?
C52 C53 1.401(7) . ?
C52 C501 1.558(8) . ?
C53 C54 1.386(8) . ?
C54 C55 1.363(7) . ?
C55 C56 1.394(6) . ?
C56 C504 1.495(7) . ?
C61 C62 1.392(5) . ?
C61 C66 1.395(5) . ?
C62 C63 1.387(5) . ?
C63 C64 1.376(6) . ?
C64 C65 1.367(6) . ?
C65 C66 1.386(5) . ?
C504 C516 1.507(11) . ?
C504 C506 1.510(11) . ?
C504 C505 1.660(12) . ?
C504 C515 1.682(12) . ?
C502 C501 1.487(8) . ?
C501 C503 1.583(9) . ?

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
C50 Ir1 C11 176.38(13) . . ?
C50 Ir1 N1 98.11(13) . . ?
C11 Ir1 N1 79.79(13) . . ?
C50 Ir1 N2 87.94(13) . . ?
C11 Ir1 N2 93.80(12) . . ?
N1 Ir1 N2 170.74(11) . . ?
C50 Ir1 C31 92.05(14) . . ?
C11 Ir1 C31 85.14(13) . . ?
N1 Ir1 C31 93.01(13) . . ?
N2 Ir1 C31 79.70(13) . . ?
C50 Ir1 C61 91.60(14) . . ?
C11 Ir1 C61 91.34(12) . . ?
N1 Ir1 C61 89.72(12) . . ?
N2 Ir1 C61 97.15(12) . . ?
C31 Ir1 C61 175.09(13) . . ?
C22 N1 C26 118.9(3) . . ?
C22 N1 Ir1 124.3(3) . . ?
C26 N1 Ir1 116.8(2) . . ?
C42 N2 C46 119.3(3) . . ?
C42 N2 Ir1 124.3(2) . . ?
C46 N2 Ir1 116.4(2) . . ?
C50 N3 C51 174.1(4) . . ?
Cl1S C1S Cl2S 113.1(12) . . ?
C16 C11 C12 118.7(3) . . ?
C16 C11 Ir1 127.4(2) . . ?
C12 C11 Ir1 113.9(2) . . ?
C13 C12 C11 118.2(3) . . ?
C13 C12 C26 125.9(3) . . ?
C11 C12 C26 116.0(3) . . ?
F1 C13 C14 116.2(3) . . ?
F1 C13 C12 120.4(3) . . ?
C14 C13 C12 123.4(3) . . ?
C15 C14 C13 116.8(3) . . ?
F2 C15 C16 119.0(3) . . ?
F2 C15 C14 118.0(3) . . ?
C16 C15 C14 123.0(4) . . ?
C15 C16 C11 119.9(3) . . ?
N1 C22 C23 123.1(4) . . ?
C22 C23 C24 118.6(4) . . ?
C25 C24 C23 119.1(3) . . ?
C24 C25 C26 120.3(3) . . ?
N1 C26 C25 119.8(3) . . ?
N1 C26 C12 113.6(3) . . ?
C25 C26 C12 126.6(3) . . ?
C32 C31 C36 118.3(3) . . ?
C32 C31 Ir1 128.1(3) . . ?
C36 C31 Ir1 113.6(2) . . ?
C33 C32 C31 119.9(3) . . ?
F4 C33 C32 119.2(4) . . ?
F4 C33 C34 117.2(3) . . ?
C32 C33 C34 123.6(4) . . ?
C35 C34 C33 116.0(3) . . ?
F3 C35 C34 115.9(3) . . ?
F3 C35 C36 120.5(3) . . ?
C34 C35 C36 123.6(3) . . ?
C35 C36 C31 118.5(3) . . ?
C35 C36 C46 125.3(3) . . ?
C31 C36 C46 116.2(3) . . ?
N2 C42 C43 122.5(3) . . ?
C42 C43 C44 119.0(3) . . ?
C45 C44 C43 119.1(3) . . ?
C44 C45 C46 120.5(3) . . ?
N2 C46 C45 119.4(3) . . ?
N2 C46 C36 113.8(3) . . ?
C45 C46 C36 126.7(3) . . ?
N3 C50 Ir1 175.2(3) . . ?
C56 C51 C52 123.5(4) . . ?
C56 C51 N3 119.2(4) . . ?
C52 C51 N3 117.2(4) . . ?
C51 C52 C53 116.7(5) . . ?
C51 C52 C501 119.6(4) . . ?
C53 C52 C501 123.0(5) . . ?
C54 C53 C52 120.3(5) . . ?
C55 C54 C53 120.9(4) . . ?
C54 C55 C56 121.2(5) . . ?
C51 C56 C55 116.9(4) . . ?
C51 C56 C504 119.5(4) . . ?
C55 C56 C504 123.6(5) . . ?
C62 C61 C66 112.1(3) . . ?
C62 C61 Ir1 123.0(3) . . ?
C66 C61 Ir1 124.9(2) . . ?
F5 C62 C63 114.9(3) . . ?
F5 C62 C61 120.4(3) . . ?
C63 C62 C61 124.8(4) . . ?
F6 C63 C64 119.3(4) . . ?
F6 C63 C62 121.1(4) . . ?
C64 C63 C62 119.6(4) . . ?
F7 C64 C65 120.5(4) . . ?
F7 C64 C63 120.6(4) . . ?
C65 C64 C63 119.0(3) . . ?
F8 C65 C64 119.7(3) . . ?
F8 C65 C66 121.0(3) . . ?
C64 C65 C66 119.3(4) . . ?
F9 C66 C65 113.8(3) . . ?
F9 C66 C61 120.9(3) . . ?
C65 C66 C61 125.3(3) . . ?
C56 C504 C516 116.3(7) . . ?
C56 C504 C506 119.1(8) . . ?
C56 C504 C505 99.4(6) . . ?
C506 C504 C505 105.5(10) . . ?
C56 C504 C515 101.8(6) . . ?
C516 C504 C515 106.1(9) . . ?
C502 C501 C52 112.5(5) . . ?
C502 C501 C503 108.3(6) . . ?
C52 C501 C503 111.7(6) . . ?

_refine_diff_density_max         1.957
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.115

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane and pentane'
####################################################################### 
# 
# 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_8b
_database_code_depnum_ccdc_archive 'CCDC 1535296'
_audit_update_record             
;
2017-02-28 deposited with the CCDC.
2017-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H33 F5 Ir N3 S2'
_chemical_formula_weight         967.06

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   19.6492(18)
_cell_length_b                   18.2345(16)
_cell_length_c                   21.0900(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7556.4(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9898
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      27.61

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_F_000             3824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    3.707
_shelx_estimated_absorpt_T_min   0.383
_shelx_estimated_absorpt_T_max   0.539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6505
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45278
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.804
_diffrn_reflns_theta_max         27.609
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8747
_reflns_number_gt                7599
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+89.6803P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8747
_refine_ls_number_parameters     509
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1140
_refine_ls_wR_factor_gt          0.1116
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_restrained_S_all      1.221
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.20104(2) 0.33820(2) 0.89166(2) 0.02201(8) Uani 1 1 d . . . . .
S1 S 0.25756(9) 0.52697(10) 1.01886(8) 0.0287(4) Uani 1 1 d . . . . .
S2 S 0.17405(11) 0.29050(11) 0.68377(8) 0.0376(4) Uani 1 1 d . . . . .
F1 F 0.3477(2) 0.2582(2) 0.85017(18) 0.0307(9) Uani 1 1 d . . . . .
F2 F 0.4394(2) 0.1813(3) 0.9127(2) 0.0475(12) Uani 1 1 d . . . . .
F3 F 0.4214(3) 0.1467(3) 1.0372(3) 0.0644(17) Uani 1 1 d . . . . .
F4 F 0.3045(3) 0.1907(3) 1.0971(2) 0.0576(14) Uani 1 1 d . . . . .
F5 F 0.2102(2) 0.2664(3) 1.03539(19) 0.0397(11) Uani 1 1 d . . . . .
N1 N 0.2069(3) 0.4116(3) 0.9658(2) 0.0250(11) Uani 1 1 d . . . . .
N2 N 0.1967(3) 0.2861(3) 0.8042(2) 0.0240(11) Uani 1 1 d . . . . .
N3 N 0.0746(3) 0.2410(3) 0.9246(2) 0.0266(12) Uani 1 1 d . . . . .
C11 C 0.1662(4) 0.4258(4) 1.0190(3) 0.0310(16) Uani 1 1 d . . . . .
C12 C 0.1088(4) 0.3869(6) 1.0382(4) 0.062(3) Uani 1 1 d . U . . .
H12 H 0.0937 0.3450 1.0153 0.074 Uiso 1 1 calc R U . . .
C13 C 0.0743(5) 0.4111(7) 1.0917(5) 0.071(3) Uani 1 1 d . U . . .
H13 H 0.0348 0.3857 1.1053 0.085 Uiso 1 1 calc R U . . .
C14 C 0.0961(5) 0.4712(6) 1.1257(5) 0.069(3) Uani 1 1 d . U . . .
H14 H 0.0717 0.4856 1.1626 0.082 Uiso 1 1 calc R U . . .
C15 C 0.1522(4) 0.5106(5) 1.1077(4) 0.0424(19) Uani 1 1 d . . . . .
H15 H 0.1672 0.5519 1.1314 0.051 Uiso 1 1 calc R U . . .
C16 C 0.1864(3) 0.4876(4) 1.0534(3) 0.0308(15) Uani 1 1 d . . . . .
C20 C 0.2554(3) 0.4607(4) 0.9600(3) 0.0228(13) Uani 1 1 d . . . . .
C21 C 0.2816(3) 0.4031(4) 0.8625(3) 0.0268(14) Uani 1 1 d . . . . .
C22 C 0.3188(4) 0.4022(4) 0.8054(3) 0.0298(15) Uani 1 1 d . . . . .
H22 H 0.3075 0.3672 0.7737 0.036 Uiso 1 1 calc R U . . .
C23 C 0.3712(4) 0.4511(4) 0.7944(4) 0.0355(17) Uani 1 1 d . . . . .
H23 H 0.3959 0.4484 0.7557 0.043 Uiso 1 1 calc R U . . .
C24 C 0.3886(4) 0.5042(4) 0.8390(4) 0.0355(17) Uani 1 1 d . . . . .
H24 H 0.4255 0.5368 0.8315 0.043 Uiso 1 1 calc R U . . .
C25 C 0.3515(3) 0.5088(4) 0.8939(3) 0.0277(14) Uani 1 1 d . . . . .
H25 H 0.3616 0.5459 0.9240 0.033 Uiso 1 1 calc R U . . .
C26 C 0.2988(3) 0.4589(4) 0.9058(3) 0.0251(13) Uani 1 1 d . . . . .
C31 C 0.2166(3) 0.2172(4) 0.7811(3) 0.0253(14) Uani 1 1 d . . . . .
C32 C 0.2098(4) 0.2111(4) 0.7154(3) 0.0328(16) Uani 1 1 d . . . . .
C33 C 0.2281(4) 0.1474(4) 0.6832(4) 0.0398(18) Uani 1 1 d . . . . .
H33 H 0.2241 0.1442 0.6384 0.048 Uiso 1 1 calc R U . . .
C34 C 0.2518(4) 0.0895(4) 0.7183(4) 0.0388(17) Uani 1 1 d . . . . .
H34 H 0.2653 0.0456 0.6975 0.047 Uiso 1 1 calc R U . . .
C35 C 0.2566(4) 0.0944(4) 0.7842(4) 0.0337(16) Uani 1 1 d . . . . .
H35 H 0.2723 0.0532 0.8075 0.040 Uiso 1 1 calc R U . . .
C36 C 0.2392(3) 0.1572(4) 0.8163(3) 0.0288(14) Uani 1 1 d . . . . .
H36 H 0.2424 0.1596 0.8612 0.035 Uiso 1 1 calc R U . . .
C40 C 0.1707(4) 0.3279(4) 0.7589(3) 0.0277(14) Uani 1 1 d . . . . .
C41 C 0.1420(3) 0.4118(4) 0.8408(3) 0.0270(14) Uani 1 1 d . . . . .
C42 C 0.1090(4) 0.4751(4) 0.8611(4) 0.0382(18) Uani 1 1 d . . . . .
H42 H 0.1080 0.4867 0.9050 0.046 Uiso 1 1 calc R U . . .
C43 C 0.0769(4) 0.5222(5) 0.8172(4) 0.0423(19) Uani 1 1 d . . . . .
H43 H 0.0552 0.5655 0.8319 0.051 Uiso 1 1 calc R U . . .
C44 C 0.0767(4) 0.5062(5) 0.7527(4) 0.0417(19) Uani 1 1 d . . . . .
H44 H 0.0546 0.5381 0.7237 0.050 Uiso 1 1 calc R U . . .
C45 C 0.1086(4) 0.4439(4) 0.7310(4) 0.0350(17) Uani 1 1 d . . . . .
H45 H 0.1093 0.4327 0.6870 0.042 Uiso 1 1 calc R U . . .
C46 C 0.1404(4) 0.3972(4) 0.7752(3) 0.0284(15) Uani 1 1 d . . . . .
C50 C 0.1216(3) 0.2779(4) 0.9166(3) 0.0229(13) Uani 1 1 d . . . . .
C51 C 0.0132(3) 0.2005(4) 0.9229(3) 0.0254(14) Uani 1 1 d . . . . .
C52 C -0.0240(4) 0.2016(4) 0.8663(3) 0.0294(16) Uani 1 1 d . . . . .
C53 C -0.0847(4) 0.1635(5) 0.8655(4) 0.047(2) Uani 1 1 d . . . . .
H53 H -0.1115 0.1631 0.8279 0.056 Uiso 1 1 calc R U . . .
C54 C -0.1072(5) 0.1259(5) 0.9183(4) 0.049(2) Uani 1 1 d . . . . .
H54 H -0.1494 0.1006 0.9169 0.059 Uiso 1 1 calc R U . . .
C55 C -0.0687(4) 0.1248(5) 0.9733(4) 0.042(2) Uani 1 1 d . . . . .
H55 H -0.0844 0.0979 1.0089 0.050 Uiso 1 1 calc R U . . .
C56 C -0.0080(4) 0.1624(5) 0.9770(3) 0.0345(17) Uani 1 1 d . . . . .
C61 C 0.2733(3) 0.2690(4) 0.9389(3) 0.0260(14) Uani 1 1 d . . . . .
C62 C 0.2670(4) 0.2482(4) 1.0017(3) 0.0283(14) Uani 1 1 d . . . . .
C63 C 0.3152(5) 0.2079(4) 1.0358(3) 0.0379(18) Uani 1 1 d . . . . .
C64 C 0.3727(4) 0.1849(4) 1.0061(4) 0.0389(18) Uani 1 1 d . . . . .
C65 C 0.3818(4) 0.2033(4) 0.9432(4) 0.0343(17) Uani 1 1 d . . . . .
C66 C 0.3339(3) 0.2442(4) 0.9122(3) 0.0260(14) Uani 1 1 d . . . . .
C501 C 0.0002(4) 0.2447(4) 0.8084(3) 0.0354(17) Uani 1 1 d . . . . .
H501 H 0.0493 0.2567 0.8154 0.042 Uiso 1 1 calc R U . . .
C502 C -0.0042(7) 0.2007(5) 0.7474(5) 0.067(3) Uani 1 1 d . . . . .
H50A H 0.0200 0.1541 0.7528 0.100 Uiso 1 1 calc R U . . .
H50B H 0.0166 0.2285 0.7128 0.100 Uiso 1 1 calc R U . . .
H50C H -0.0520 0.1909 0.7374 0.100 Uiso 1 1 calc R U . . .
C503 C -0.0368(7) 0.3154(6) 0.8025(6) 0.085(4) Uani 1 1 d . . . . .
H50D H -0.0851 0.3058 0.7947 0.128 Uiso 1 1 calc R U . . .
H50E H -0.0179 0.3436 0.7671 0.128 Uiso 1 1 calc R U . . .
H50F H -0.0318 0.3434 0.8419 0.128 Uiso 1 1 calc R U . . .
C504 C 0.0344(4) 0.1662(6) 1.0381(4) 0.046(2) Uani 1 1 d . . . . .
H504 H 0.0482 0.2187 1.0423 0.056 Uiso 1 1 calc R U . . .
C505 C 0.0978(5) 0.1256(6) 1.0323(4) 0.057(2) Uani 1 1 d . . . . .
H50G H 0.1255 0.1333 1.0704 0.085 Uiso 1 1 calc R U . . .
H50H H 0.1228 0.1431 0.9950 0.085 Uiso 1 1 calc R U . . .
H50I H 0.0879 0.0733 1.0275 0.085 Uiso 1 1 calc R U . . .
C506 C -0.0016(5) 0.1489(7) 1.0964(4) 0.070(3) Uani 1 1 d . . . . .
H50J H 0.0275 0.1603 1.1328 0.105 Uiso 1 1 calc R U . . .
H50K H -0.0132 0.0966 1.0969 0.105 Uiso 1 1 calc R U . . .
H50L H -0.0434 0.1781 1.0988 0.105 Uiso 1 1 calc R U . . .


_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 C50 1.980(6) . ?
Ir1 N1 2.062(5) . ?
Ir1 C21 2.071(7) . ?
Ir1 C41 2.073(7) . ?
Ir1 N2 2.077(5) . ?
Ir1 C61 2.145(7) . ?
S1 C16 1.732(7) . ?
S1 C20 1.733(7) . ?
S2 C40 1.727(7) . ?
S2 C32 1.742(7) . ?
F1 C66 1.361(7) . ?
F2 C65 1.361(9) . ?
F3 C64 1.352(9) . ?
F4 C63 1.345(8) . ?
F5 C62 1.364(8) . ?
N1 C20 1.315(8) . ?
N1 C11 1.401(8) . ?
N2 C40 1.325(9) . ?
N2 C31 1.403(9) . ?
N3 C50 1.156(8) . ?
N3 C51 1.414(8) . ?
C11 C12 1.392(10) . ?
C11 C16 1.399(10) . ?
C12 C13 1.389(11) . ?
C13 C14 1.377(13) . ?
C14 C15 1.369(12) . ?
C15 C16 1.393(10) . ?
C20 C26 1.425(8) . ?
C21 C26 1.408(10) . ?
C21 C22 1.408(9) . ?
C22 C23 1.382(10) . ?
C23 C24 1.393(11) . ?
C24 C25 1.370(10) . ?
C25 C26 1.401(9) . ?
C31 C36 1.395(10) . ?
C31 C32 1.397(9) . ?
C32 C33 1.391(10) . ?
C33 C34 1.370(11) . ?
C34 C35 1.397(10) . ?
C35 C36 1.372(10) . ?
C40 C46 1.437(10) . ?
C41 C42 1.391(10) . ?
C41 C46 1.410(9) . ?
C42 C43 1.411(11) . ?
C43 C44 1.392(12) . ?
C44 C45 1.375(11) . ?
C45 C46 1.408(10) . ?
C51 C56 1.398(9) . ?
C51 C52 1.401(9) . ?
C52 C53 1.380(10) . ?
C52 C501 1.529(9) . ?
C53 C54 1.380(11) . ?
C54 C55 1.384(11) . ?
C55 C56 1.378(10) . ?
C56 C504 1.537(10) . ?
C61 C62 1.383(9) . ?
C61 C66 1.392(10) . ?
C62 C63 1.398(10) . ?
C63 C64 1.360(12) . ?
C64 C65 1.380(11) . ?
C65 C66 1.367(10) . ?
C501 C503 1.485(13) . ?
C501 C502 1.518(12) . ?
C504 C506 1.453(12) . ?
C504 C505 1.453(13) . ?

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
C50 Ir1 N1 101.7(2) . . ?
C50 Ir1 C21 177.5(3) . . ?
N1 Ir1 C21 79.2(3) . . ?
C50 Ir1 C41 93.2(3) . . ?
N1 Ir1 C41 90.2(2) . . ?
C21 Ir1 C41 84.5(3) . . ?
C50 Ir1 N2 87.1(2) . . ?
N1 Ir1 N2 166.7(2) . . ?
C21 Ir1 N2 91.7(2) . . ?
C41 Ir1 N2 79.2(2) . . ?
C50 Ir1 C61 94.1(3) . . ?
N1 Ir1 C61 89.6(2) . . ?
C21 Ir1 C61 88.2(3) . . ?
C41 Ir1 C61 172.6(3) . . ?
N2 Ir1 C61 99.9(2) . . ?
C16 S1 C20 89.6(3) . . ?
C40 S2 C32 89.6(3) . . ?
C20 N1 C11 111.3(6) . . ?
C20 N1 Ir1 114.3(4) . . ?
C11 N1 Ir1 134.0(5) . . ?
C40 N2 C31 111.9(5) . . ?
C40 N2 Ir1 113.1(4) . . ?
C31 N2 Ir1 135.0(4) . . ?
C50 N3 C51 169.1(6) . . ?
C12 C11 C16 119.3(7) . . ?
C12 C11 N1 126.9(7) . . ?
C16 C11 N1 113.7(6) . . ?
C13 C12 C11 118.0(8) . . ?
C14 C13 C12 121.7(8) . . ?
C15 C14 C13 121.5(8) . . ?
C14 C15 C16 117.3(7) . . ?
C15 C16 C11 122.2(7) . . ?
C15 C16 S1 127.7(6) . . ?
C11 C16 S1 110.2(5) . . ?
N1 C20 C26 119.5(6) . . ?
N1 C20 S1 115.2(5) . . ?
C26 C20 S1 125.2(5) . . ?
C26 C21 C22 116.0(6) . . ?
C26 C21 Ir1 113.8(5) . . ?
C22 C21 Ir1 130.1(6) . . ?
C23 C22 C21 121.5(7) . . ?
C22 C23 C24 121.2(7) . . ?
C25 C24 C23 118.9(7) . . ?
C24 C25 C26 120.3(7) . . ?
C25 C26 C21 122.0(6) . . ?
C25 C26 C20 124.7(6) . . ?
C21 C26 C20 113.2(6) . . ?
C36 C31 C32 119.7(7) . . ?
C36 C31 N2 127.3(6) . . ?
C32 C31 N2 112.9(6) . . ?
C33 C32 C31 121.7(7) . . ?
C33 C32 S2 127.7(6) . . ?
C31 C32 S2 110.6(6) . . ?
C34 C33 C32 117.9(7) . . ?
C33 C34 C35 120.7(7) . . ?
C36 C35 C34 121.8(7) . . ?
C35 C36 C31 118.1(6) . . ?
N2 C40 C46 119.6(6) . . ?
N2 C40 S2 114.7(5) . . ?
C46 C40 S2 125.6(5) . . ?
C42 C41 C46 116.6(7) . . ?
C42 C41 Ir1 129.7(6) . . ?
C46 C41 Ir1 113.5(5) . . ?
C41 C42 C43 120.7(7) . . ?
C44 C43 C42 121.0(7) . . ?
C45 C44 C43 119.8(8) . . ?
C44 C45 C46 118.8(7) . . ?
C45 C46 C41 123.0(7) . . ?
C45 C46 C40 123.9(6) . . ?
C41 C46 C40 113.0(6) . . ?
N3 C50 Ir1 172.9(5) . . ?
C56 C51 C52 123.1(6) . . ?
C56 C51 N3 119.5(6) . . ?
C52 C51 N3 117.4(6) . . ?
C53 C52 C51 117.1(6) . . ?
C53 C52 C501 121.2(6) . . ?
C51 C52 C501 121.7(6) . . ?
C54 C53 C52 121.0(7) . . ?
C53 C54 C55 120.6(7) . . ?
C56 C55 C54 120.8(7) . . ?
C55 C56 C51 117.3(6) . . ?
C55 C56 C504 122.6(7) . . ?
C51 C56 C504 120.0(6) . . ?
C62 C61 C66 112.0(7) . . ?
C62 C61 Ir1 123.1(5) . . ?
C66 C61 Ir1 124.7(5) . . ?
F5 C62 C61 120.4(6) . . ?
F5 C62 C63 114.4(6) . . ?
C61 C62 C63 125.2(7) . . ?
F4 C63 C64 120.0(7) . . ?
F4 C63 C62 120.7(8) . . ?
C64 C63 C62 119.2(7) . . ?
F3 C64 C63 121.6(7) . . ?
F3 C64 C65 120.0(8) . . ?
C63 C64 C65 118.4(7) . . ?
F2 C65 C66 120.5(7) . . ?
F2 C65 C64 119.3(7) . . ?
C66 C65 C64 120.2(7) . . ?
F1 C66 C65 115.1(6) . . ?
F1 C66 C61 119.9(6) . . ?
C65 C66 C61 125.0(7) . . ?
C503 C501 C502 111.2(8) . . ?
C503 C501 C52 111.1(7) . . ?
C502 C501 C52 112.7(7) . . ?
C506 C504 C505 112.3(8) . . ?
C506 C504 C56 115.9(7) . . ?
C505 C504 C56 111.8(8) . . ?

_refine_diff_density_max         4.597
_refine_diff_density_min         -3.680
_refine_diff_density_rms         0.150






_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform and pentane'
####################################################################### 
# 
# 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_4b
_database_code_depnum_ccdc_archive 'CCDC 1535294'
_audit_update_record             
;
2017-02-28 deposited with the CCDC.
2017-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H38 Cl2 F10 Ir N3 P'
_chemical_formula_weight         1032.79

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.213(4)
_cell_length_b                   12.217(4)
_cell_length_c                   13.801(5)
_cell_angle_alpha                92.120(4)
_cell_angle_beta                 101.748(4)
_cell_angle_gamma                95.488(5)
_cell_volume                     2003.5(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9087
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.58

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_F_000             1018
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    3.585
_shelx_estimated_absorpt_T_min   0.308
_shelx_estimated_absorpt_T_max   0.456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5630
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12070
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.677
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             8646
_reflns_number_gt                8183
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0355P)²+4.8448P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8646
_refine_ls_number_parameters     568
_refine_ls_number_restraints     178
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0762
_refine_ls_wR_factor_gt          0.0750
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
P1 P -0.21875(8) 0.08222(8) 0.26811(7) 0.0244(2) Uani 1 1 d . . . . .
Ir1 Ir -0.20887(2) -0.21495(2) 0.19438(2) 0.01815(5) Uani 1 1 d . . . . .
N1 N -0.0846(3) -0.2608(3) 0.3038(2) 0.0242(6) Uani 1 1 d . . . . .
N2 N -0.3245(3) -0.1756(3) 0.0750(2) 0.0229(6) Uani 1 1 d . . . . .
N3 N -0.3583(3) -0.2171(3) 0.3564(3) 0.0286(7) Uani 1 1 d . . . . .
F1 F -0.3819(4) -0.5975(3) -0.0081(3) 0.0798(12) Uani 1 1 d . . . . .
F2 F -0.0877(3) -0.6089(3) 0.2663(4) 0.0875(14) Uani 1 1 d . . . . .
F3 F 0.1781(2) -0.1764(3) 0.0524(2) 0.0591(9) Uani 1 1 d . . . . .
F4 F -0.1509(3) -0.0931(3) -0.1565(2) 0.0576(9) Uani 1 1 d . . . . .
F5 F -0.2683(3) 0.1868(2) 0.3073(3) 0.0714(12) Uani 1 1 d . . . . .
F6 F -0.1885(3) 0.0402(3) 0.3770(2) 0.0592(9) Uani 1 1 d . . . . .
F7 F -0.2475(2) 0.1175(3) 0.1578(2) 0.0507(8) Uani 1 1 d . . . . .
F8 F -0.3385(2) 0.0105(2) 0.2518(2) 0.0370(6) Uani 1 1 d . . . . .
F9 F -0.0977(2) 0.1485(2) 0.2831(2) 0.0387(6) Uani 1 1 d . . . . .
F10 F -0.16555(19) -0.02629(19) 0.22930(19) 0.0325(5) Uani 1 1 d . . . . .
C1S C -0.4016(17) -0.575(2) 0.3040(14) 0.169(5) Uani 0.559(9) 1 d D U P A 1
H1S1 H -0.3446 -0.5470 0.2667 0.203 Uiso 0.559(9) 1 calc R U P A 1
H1S2 H -0.3940 -0.6545 0.3104 0.203 Uiso 0.559(9) 1 calc R U P A 1
C1SA C -0.4520(12) -0.504(2) 0.4188(17) 0.137(5) Uani 0.441(9) 1 d D U P A 2
H1S3 H -0.4772 -0.5693 0.4515 0.164 Uiso 0.441(9) 1 calc R U P A 2
H1S4 H -0.4679 -0.4376 0.4551 0.164 Uiso 0.441(9) 1 calc R U P A 2
C2S C -0.1783(17) -0.4429(13) -0.1514(11) 0.202(6) Uani 1 1 d D U . . .
H2S1 H -0.2482 -0.4525 -0.1267 0.304 Uiso 1 1 calc R U . . .
H2S2 H -0.1957 -0.4524 -0.2239 0.304 Uiso 1 1 calc R U . . .
H2S3 H -0.1403 -0.3689 -0.1310 0.304 Uiso 1 1 calc R U . . .
C3S C -0.1082(10) -0.5212(12) -0.1124(9) 0.159(5) Uani 1 1 d D U . . .
H3S1 H -0.1531 -0.5886 -0.0988 0.190 Uiso 1 1 calc R U . . .
H3S2 H -0.0608 -0.5413 -0.1592 0.190 Uiso 1 1 calc R U . . .
C4S C -0.0424(8) -0.4719(11) -0.0256(7) 0.155(5) Uani 1 1 d D U . . .
H4S1 H -0.0929 -0.4563 0.0198 0.185 Uiso 1 1 calc R U . . .
H4S2 H -0.0075 -0.4000 -0.0413 0.185 Uiso 1 1 calc R U . . .
C11 C -0.2274(3) -0.3763(3) 0.1622(3) 0.0283(8) Uani 1 1 d . . . . .
C12 C -0.3064(4) -0.4318(4) 0.0838(4) 0.0411(11) Uani 1 1 d . . . . .
H12 H -0.3588 -0.3930 0.0414 0.049 Uiso 1 1 calc R U . . .
C13 C -0.3063(5) -0.5445(4) 0.0695(5) 0.0547(14) Uani 1 1 d . . . . .
C14 C -0.2344(6) -0.6059(4) 0.1287(6) 0.0689(19) Uani 1 1 d . . . . .
H14 H -0.2368 -0.6833 0.1169 0.083 Uiso 1 1 calc R U . . .
C15 C -0.1588(5) -0.5498(4) 0.2057(5) 0.0584(16) Uani 1 1 d . . . . .
C16 C -0.1522(4) -0.4362(3) 0.2259(3) 0.0351(10) Uani 1 1 d . . . . .
C21 C -0.0739(3) -0.3715(4) 0.3055(3) 0.0312(9) Uani 1 1 d . . . . .
C22 C 0.0053(4) -0.4093(5) 0.3811(4) 0.0487(13) Uani 1 1 d . . . . .
H22 H 0.0135 -0.4857 0.3836 0.058 Uiso 1 1 calc R U . . .
C23 C 0.0719(4) -0.3357(5) 0.4525(4) 0.0508(13) Uani 1 1 d . . . . .
H23 H 0.1254 -0.3614 0.5043 0.061 Uiso 1 1 calc R U . . .
C24 C 0.0604(4) -0.2242(5) 0.4481(3) 0.0422(11) Uani 1 1 d . . . . .
H24 H 0.1062 -0.1726 0.4963 0.051 Uiso 1 1 calc R U . . .
C25 C -0.0189(3) -0.1892(4) 0.3726(3) 0.0305(9) Uani 1 1 d . . . . .
H25 H -0.0272 -0.1128 0.3693 0.037 Uiso 1 1 calc R U . . .
C31 C -0.1065(3) -0.1894(3) 0.0955(3) 0.0235(7) Uani 1 1 d . . . . .
C32 C 0.0099(3) -0.1960(3) 0.1098(3) 0.0290(8) Uani 1 1 d . . . . .
H32 H 0.0496 -0.2204 0.1703 0.035 Uiso 1 1 calc R U . . .
C33 C 0.0650(4) -0.1680(4) 0.0381(4) 0.0397(10) Uani 1 1 d . . . . .
C34 C 0.0137(5) -0.1349(4) -0.0533(4) 0.0440(11) Uani 1 1 d . . . . .
H34 H 0.0547 -0.1177 -0.1033 0.053 Uiso 1 1 calc R U . . .
C35 C -0.1001(4) -0.1282(4) -0.0675(3) 0.0384(10) Uani 1 1 d . . . . .
C36 C -0.1626(3) -0.1542(3) 0.0032(3) 0.0255(8) Uani 1 1 d . . . . .
C41 C -0.4358(3) -0.1762(3) 0.0737(3) 0.0303(8) Uani 1 1 d . . . . .
H41 H -0.4623 -0.1953 0.1316 0.036 Uiso 1 1 calc R U . . .
C42 C -0.5119(4) -0.1503(4) -0.0080(4) 0.0370(10) Uani 1 1 d . . . . .
H42 H -0.5896 -0.1519 -0.0071 0.044 Uiso 1 1 calc R U . . .
C43 C -0.4721(4) -0.1220(4) -0.0914(4) 0.0435(12) Uani 1 1 d . . . . .
H43 H -0.5227 -0.1034 -0.1489 0.052 Uiso 1 1 calc R U . . .
C44 C -0.3589(4) -0.1206(4) -0.0912(3) 0.0397(10) Uani 1 1 d . . . . .
H44 H -0.3318 -0.1004 -0.1485 0.048 Uiso 1 1 calc R U . . .
C45 C -0.2843(4) -0.1484(3) -0.0075(3) 0.0268(8) Uani 1 1 d . . . . .
C50 C -0.3112(3) -0.2203(3) 0.2939(3) 0.0213(7) Uani 1 1 d . . . . .
C51 C -0.4100(4) -0.2041(4) 0.4386(4) 0.0361(10) Uani 1 1 d . . . . .
C52 C -0.3428(5) -0.2023(6) 0.5331(4) 0.0552(15) Uani 1 1 d . . . . .
C53 C -0.3967(6) -0.1889(8) 0.6121(5) 0.092(3) Uani 1 1 d . . . . .
H53 H -0.3549 -0.1891 0.6781 0.110 Uiso 1 1 calc R U . . .
C54 C -0.5105(6) -0.1751(8) 0.5957(6) 0.089(3) Uani 1 1 d . . . . .
H54 H -0.5448 -0.1638 0.6506 0.107 Uiso 1 1 calc R U . . .
C55 C -0.5733(5) -0.1776(6) 0.5021(5) 0.073(2) Uani 1 1 d . . . . .
H55 H -0.6508 -0.1676 0.4928 0.088 Uiso 1 1 calc R U . . .
C56 C -0.5260(4) -0.1948(5) 0.4189(5) 0.0535(12) Uani 1 1 d D U . . .
C521 C -0.2166(5) -0.2093(7) 0.5507(4) 0.072(2) Uani 1 1 d . . . . .
H521 H -0.1979 -0.2335 0.4866 0.087 Uiso 1 1 calc R U . . .
C522 C -0.1556(5) -0.0957(7) 0.5824(5) 0.076(2) Uani 1 1 d . . . . .
H52A H -0.1817 -0.0439 0.5323 0.114 Uiso 1 1 calc R U . . .
H52B H -0.0745 -0.0986 0.5891 0.114 Uiso 1 1 calc R U . . .
H52C H -0.1713 -0.0712 0.6461 0.114 Uiso 1 1 calc R U . . .
C523 C -0.1756(7) -0.2913(7) 0.6279(6) 0.086(2) Uani 1 1 d . . . . .
H52D H -0.1876 -0.2659 0.6927 0.129 Uiso 1 1 calc R U . . .
H52E H -0.0953 -0.2968 0.6320 0.129 Uiso 1 1 calc R U . . .
H52F H -0.2177 -0.3638 0.6084 0.129 Uiso 1 1 calc R U . . .
Cl1S Cl -0.5247(9) -0.5673(11) 0.2306(9) 0.212(4) Uani 0.559(9) 1 d D U P A 1
Cl2S Cl -0.3601(12) -0.5163(10) 0.4181(11) 0.226(5) Uani 0.559(9) 1 d D U P A 1
Cl3S Cl -0.5240(9) -0.5086(9) 0.3027(13) 0.188(4) Uani 0.441(9) 1 d D U P A 2
Cl4S Cl -0.3105(5) -0.4989(5) 0.4252(6) 0.0902(18) Uani 0.441(9) 1 d D U P A 2
C561 C -0.5977(6) -0.2186(8) 0.3137(7) 0.0493(17) Uani 0.677(8) 1 d D U P B 1
H561 H -0.5549 -0.2640 0.2758 0.059 Uiso 0.677(8) 1 calc R U P B 1
C562 C -0.6071(8) -0.1087(8) 0.2650(9) 0.072(3) Uani 0.677(8) 1 d D U P B 1
H56A H -0.6397 -0.1222 0.1941 0.107 Uiso 0.677(8) 1 calc R U P B 1
H56B H -0.5322 -0.0683 0.2739 0.107 Uiso 0.677(8) 1 calc R U P B 1
H56C H -0.6555 -0.0652 0.2959 0.107 Uiso 0.677(8) 1 calc R U P B 1
C563 C -0.7144(7) -0.2817(8) 0.3060(8) 0.064(2) Uani 0.677(8) 1 d D U P B 1
H56D H -0.7624 -0.2350 0.3340 0.096 Uiso 0.677(8) 1 calc R U P B 1
H56E H -0.7069 -0.3486 0.3428 0.096 Uiso 0.677(8) 1 calc R U P B 1
H56F H -0.7483 -0.3019 0.2362 0.096 Uiso 0.677(8) 1 calc R U P B 1
C564 C -0.5845(13) -0.1631(14) 0.3166(12) 0.051(2) Uani 0.323(8) 1 d D U P B 2
H564 H -0.5277 -0.1236 0.2837 0.062 Uiso 0.323(8) 1 calc R U P B 2
C565 C -0.6832(14) -0.0959(15) 0.3123(17) 0.062(4) Uani 0.323(8) 1 d D U P B 2
H56G H -0.7113 -0.0780 0.2436 0.094 Uiso 0.323(8) 1 calc R U P B 2
H56H H -0.6590 -0.0276 0.3538 0.094 Uiso 0.323(8) 1 calc R U P B 2
H56I H -0.7432 -0.1385 0.3365 0.094 Uiso 0.323(8) 1 calc R U P B 2
C566 C -0.6227(15) -0.2764(13) 0.2644(15) 0.055(3) Uani 0.323(8) 1 d D U P B 2
H56J H -0.6857 -0.3112 0.2902 0.083 Uiso 0.323(8) 1 calc R U P B 2
H56K H -0.5603 -0.3222 0.2763 0.083 Uiso 0.323(8) 1 calc R U P B 2
H56L H -0.6468 -0.2686 0.1930 0.083 Uiso 0.323(8) 1 calc R U 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
P1 F7 1.576(3) . ?
P1 F9 1.587(3) . ?
P1 F5 1.587(3) . ?
P1 F6 1.589(3) . ?
P1 F8 1.601(3) . ?
P1 F10 1.649(2) . ?
Ir1 C11 1.986(4) . ?
Ir1 C50 2.036(4) . ?
Ir1 C31 2.043(4) . ?
Ir1 N2 2.045(3) . ?
Ir1 N1 2.047(3) . ?
Ir1 F10 2.325(2) . ?
N1 C25 1.344(5) . ?
N1 C21 1.372(5) . ?
N2 C41 1.355(5) . ?
N2 C45 1.368(5) . ?
N3 C50 1.131(5) . ?
N3 C51 1.417(5) . ?
F1 C13 1.360(6) . ?
F2 C15 1.358(6) . ?
F3 C33 1.369(5) . ?
F4 C35 1.363(5) . ?
C1S Cl1S 1.646(15) . ?
C1S Cl2S 1.665(15) . ?
C1SA Cl3S 1.659(17) . ?
C1SA Cl4S 1.707(16) . ?
C2S C3S 1.394(14) . ?
C3S C4S 1.380(12) . ?
C4S C4S 1.385(15) 2_545 ?
C11 C12 1.399(6) . ?
C11 C16 1.414(6) . ?
C12 C13 1.385(7) . ?
C13 C14 1.371(8) . ?
C14 C15 1.371(9) . ?
C15 C16 1.396(7) . ?
C16 C21 1.452(6) . ?
C21 C22 1.396(6) . ?
C22 C23 1.381(8) . ?
C23 C24 1.385(8) . ?
C24 C25 1.380(6) . ?
C31 C32 1.406(6) . ?
C31 C36 1.420(5) . ?
C32 C33 1.341(6) . ?
C33 C34 1.384(7) . ?
C34 C35 1.375(7) . ?
C35 C36 1.384(6) . ?
C36 C45 1.472(6) . ?
C41 C42 1.375(6) . ?
C42 C43 1.380(7) . ?
C43 C44 1.381(7) . ?
C44 C45 1.393(6) . ?
C51 C52 1.391(7) . ?
C51 C56 1.403(6) . ?
C52 C53 1.396(7) . ?
C52 C521 1.522(8) . ?
C53 C54 1.389(10) . ?
C54 C55 1.359(10) . ?
C55 C56 1.405(8) . ?
C56 C564 1.528(15) . ?
C56 C561 1.536(10) . ?
C521 C522 1.515(11) . ?
C521 C523 1.532(11) . ?
C561 C562 1.527(10) . ?
C561 C563 1.536(9) . ?
C564 C565 1.515(14) . ?
C564 C566 1.522(15) . ?

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
F7 P1 F9 90.07(16) . . ?
F7 P1 F5 91.8(2) . . ?
F9 P1 F5 91.05(16) . . ?
F7 P1 F6 176.82(19) . . ?
F9 P1 F6 90.53(17) . . ?
F5 P1 F6 91.3(2) . . ?
F7 P1 F8 90.14(15) . . ?
F9 P1 F8 177.47(14) . . ?
F5 P1 F8 91.46(16) . . ?
F6 P1 F8 89.12(17) . . ?
F7 P1 F10 89.08(16) . . ?
F9 P1 F10 88.40(13) . . ?
F5 P1 F10 179.0(2) . . ?
F6 P1 F10 87.81(17) . . ?
F8 P1 F10 89.09(13) . . ?
C11 Ir1 C50 95.48(16) . . ?
C11 Ir1 C31 91.35(16) . . ?
C50 Ir1 C31 173.05(14) . . ?
C11 Ir1 N2 96.61(15) . . ?
C50 Ir1 N2 97.37(14) . . ?
C31 Ir1 N2 80.50(14) . . ?
C11 Ir1 N1 80.47(15) . . ?
C50 Ir1 N1 87.98(13) . . ?
C31 Ir1 N1 94.45(14) . . ?
N2 Ir1 N1 174.15(12) . . ?
C11 Ir1 F10 173.24(13) . . ?
C50 Ir1 F10 90.14(12) . . ?
C31 Ir1 F10 83.14(12) . . ?
N2 Ir1 F10 86.38(11) . . ?
N1 Ir1 F10 96.00(12) . . ?
C25 N1 C21 120.9(3) . . ?
C25 N1 Ir1 123.3(3) . . ?
C21 N1 Ir1 115.8(3) . . ?
C41 N2 C45 119.8(3) . . ?
C41 N2 Ir1 123.9(3) . . ?
C45 N2 Ir1 116.4(3) . . ?
C50 N3 C51 174.5(4) . . ?
P1 F10 Ir1 141.07(14) . . ?
Cl1S C1S Cl2S 125.3(16) . . ?
Cl3S C1SA Cl4S 112.2(14) . . ?
C4S C3S C2S 105.5(12) . . ?
C3S C4S C4S 118.3(14) . 2_545 ?
C12 C11 C16 119.8(4) . . ?
C12 C11 Ir1 125.4(3) . . ?
C16 C11 Ir1 114.8(3) . . ?
C13 C12 C11 118.3(5) . . ?
F1 C13 C14 118.1(5) . . ?
F1 C13 C12 118.0(5) . . ?
C14 C13 C12 123.9(5) . . ?
C15 C14 C13 116.5(5) . . ?
F2 C15 C14 117.7(5) . . ?
F2 C15 C16 118.6(5) . . ?
C14 C15 C16 123.8(5) . . ?
C15 C16 C11 117.7(4) . . ?
C15 C16 C21 126.7(4) . . ?
C11 C16 C21 115.7(4) . . ?
N1 C21 C22 118.9(4) . . ?
N1 C21 C16 113.2(3) . . ?
C22 C21 C16 127.9(4) . . ?
C23 C22 C21 120.1(5) . . ?
C22 C23 C24 119.7(4) . . ?
C25 C24 C23 118.9(5) . . ?
N1 C25 C24 121.5(4) . . ?
C32 C31 C36 117.9(4) . . ?
C32 C31 Ir1 128.5(3) . . ?
C36 C31 Ir1 113.5(3) . . ?
C33 C32 C31 120.1(4) . . ?
C32 C33 F3 119.5(4) . . ?
C32 C33 C34 124.0(4) . . ?
F3 C33 C34 116.4(4) . . ?
C35 C34 C33 116.0(4) . . ?
F4 C35 C34 116.4(4) . . ?
F4 C35 C36 120.2(4) . . ?
C34 C35 C36 123.4(4) . . ?
C35 C36 C31 118.6(4) . . ?
C35 C36 C45 125.9(4) . . ?
C31 C36 C45 115.5(3) . . ?
N2 C41 C42 122.7(4) . . ?
C41 C42 C43 118.1(4) . . ?
C42 C43 C44 120.0(4) . . ?
C43 C44 C45 120.4(4) . . ?
N2 C45 C44 119.1(4) . . ?
N2 C45 C36 114.0(3) . . ?
C44 C45 C36 126.9(4) . . ?
N3 C50 Ir1 172.3(3) . . ?
C52 C51 C56 124.5(4) . . ?
C52 C51 N3 117.9(4) . . ?
C56 C51 N3 117.6(4) . . ?
C51 C52 C53 116.2(5) . . ?
C51 C52 C521 122.6(4) . . ?
C53 C52 C521 121.2(5) . . ?
C54 C53 C52 121.1(7) . . ?
C55 C54 C53 120.8(6) . . ?
C54 C55 C56 121.4(6) . . ?
C51 C56 C55 115.9(6) . . ?
C51 C56 C564 119.7(7) . . ?
C55 C56 C564 120.7(7) . . ?
C51 C56 C561 120.9(5) . . ?
C55 C56 C561 122.7(5) . . ?
C522 C521 C52 109.0(6) . . ?
C522 C521 C523 110.0(5) . . ?
C52 C521 C523 113.3(6) . . ?
C562 C561 C563 110.9(7) . . ?
C562 C561 C56 107.5(8) . . ?
C563 C561 C56 116.1(7) . . ?
C565 C564 C566 110.7(14) . . ?
C565 C564 C56 117.1(14) . . ?
C566 C564 C56 100.8(12) . . ?

_refine_diff_density_max         1.667
_refine_diff_density_min         -1.162
_refine_diff_density_rms         0.109

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane and pentane'
_chemical_properties_physical    ', Moisture-sensitive'
