# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_david117a_0m-mon
_audit_block_doi                 10.5517/cc1jyfws
_database_code_depnum_ccdc_archive 'CCDC 1428476'
_audit_update_record             
;
2015-09-29 deposited with the CCDC.
2016-01-20 downloaded from the CCDC.
;
_audit_creation_date             2015-01-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.12.26 svn.r3119 for OlexSys, GUI svn.r4973)
;
_chemical_name_common            ?
_chemical_name_systematic        '[(mfpy)2Ir(dib)]PF6'
_chemical_formula_moiety         'C55 H56 Ir N6, F6 P, C2 H3 N'
_chemical_formula_sum            'C57 H59 F6 Ir N7 P'
_chemical_formula_weight         1179.28
_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 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.9598(7)
_cell_length_b                   22.5882(11)
_cell_length_c                   16.6294(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.4532(13)
_cell_angle_gamma                90.00
_cell_volume                     5193.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9692
_cell_measurement_temperature    100
_cell_measurement_theta_max      67.05
_cell_measurement_theta_min      3.39
_exptl_absorpt_coefficient_mu    5.826
_exptl_absorpt_correction_T_max  0.7375
_exptl_absorpt_correction_T_min  0.5774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1430 before and 0.1163 after correction.
The Ratio of minimum to maximum transmission is 0.7829.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2384
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: MeCN/Et2O'
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            54353
_diffrn_reflns_theta_full        67.47
_diffrn_reflns_theta_max         67.47
_diffrn_reflns_theta_min         3.48
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                8076
_reflns_number_total             8990
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         3.114
_refine_diff_density_min         -1.427
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         8990
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0647
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1065P)²+29.6657P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1706
_refine_ls_wR_factor_ref         0.1799
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C55-C54
 1.54 with sigma of 0.02
 C54-C53
 1.54 with sigma of 0.02
 N7-C57
 1.13 with sigma of 0.02
 C56-C57
 1.53 with sigma of 0.02
 C56-N7
 2.65 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C53) = Uanis(C52) = Uanis(C54) = Uanis(C55)
Uanis(C56) = Uanis(C57) = Uanis(N7)
4.a Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C52(H52A,H52B), C44(H44A,H44B), C53(H53A,H53B), C49(H49A,
 H49B), C50(H50A,H50B), C54(H54A,H54B)
4.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C21(H21), C14(H14), C27(H27), C37(H37), C11(H11), C7(H7), C31(H31),
 C34(H34), C42(H42), C12(H12), C32(H32), C1(H1), C4(H4), C47(H47), C46(H46),
 C43(H43), C23(H23), C24(H24), C3(H3), C33(H33), C2(H2), C13(H13), C22(H22)
4.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C39(H39A,H39B,H39C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C55(H55A,H55B,H55C), C51(H51A,H51B,H51C), C56(H56A,H56B,H56C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Ir1 Ir 0.092175(18) 0.325597(11) 0.339091(16) 0.03223(14) Uani 1 d . . .
C45 C -0.0169(5) 0.2939(3) 0.2238(4) 0.0406(15) Uani 1 d . . .
C41 C 0.0200(5) 0.4089(3) 0.3021(4) 0.0445(17) Uani 1 d . . .
N1 N 0.0207(4) 0.3029(3) 0.4197(4) 0.0369(12) Uani 1 d . . .
P1 P 0.39218(19) -0.17325(11) 0.66278(16) 0.0605(6) Uani 1 d . . .
F3 F 0.3577(6) -0.2219(4) 0.7125(5) 0.112(3) Uani 1 d . . .
N2 N 0.1877(4) 0.3393(3) 0.2792(4) 0.0380(12) Uani 1 d . . .
F6 F 0.3429(6) -0.1254(3) 0.7028(5) 0.106(2) Uani 1 d . . .
C5 C 0.0647(5) 0.3193(3) 0.5051(5) 0.0385(15) Uani 1 d . . .
N5 N -0.1102(5) 0.3156(3) 0.1936(4) 0.0506(16) Uani 1 d . . .
C18 C 0.1895(5) 0.3558(3) 0.4572(4) 0.0314(13) Uani 1 d . . .
C6 C 0.1568(5) 0.3495(3) 0.5261(4) 0.0331(13) Uani 1 d . . .
C17 C 0.2804(5) 0.3805(3) 0.4772(4) 0.0321(13) Uani 1 d . . .
H17 H 0.3054 0.3843 0.4328 0.039 Uiso 1 calc . . R
C16 C 0.3355(5) 0.3998(3) 0.5610(4) 0.0351(13) Uani 1 d . . .
F4 F 0.4900(6) -0.1621(4) 0.7435(5) 0.103(2) Uani 1 d . . .
C25 C 0.2637(5) 0.2998(3) 0.3019(5) 0.0407(15) Uani 1 d . . .
N6 N -0.0196(5) 0.2516(3) 0.1641(4) 0.0436(13) Uani 1 d . . .
C21 C 0.1821(6) 0.3820(3) 0.2217(4) 0.0432(16) Uani 1 d . . .
H21 H 0.1268 0.4069 0.2023 0.052 Uiso 1 calc . . R
F1 F 0.4225(4) -0.1216(3) 0.6130(4) 0.0751(15) Uani 1 d . . .
F2 F 0.2968(5) -0.1795(3) 0.5802(5) 0.093(2) Uani 1 d . . .
F5 F 0.4480(5) -0.2188(3) 0.6251(5) 0.0881(18) Uani 1 d . . .
N3 N 0.0508(5) 0.4660(3) 0.3069(4) 0.0441(14) Uani 1 d . . .
C15 C 0.4319(5) 0.4265(3) 0.5979(4) 0.0371(14) Uani 1 d . . .
C9 C 0.3719(5) 0.4183(3) 0.7135(4) 0.0383(15) Uani 1 d . . .
C14 C 0.4978(5) 0.4392(3) 0.5611(5) 0.0456(16) Uani 1 d . . .
H14 H 0.4835 0.4305 0.5016 0.055 Uiso 1 calc . . R
C27 C 0.3205(5) 0.2009(3) 0.3746(4) 0.0380(14) Uani 1 d . . .
H27 H 0.3779 0.2026 0.3630 0.046 Uiso 1 calc . . R
C29 C 0.3557(5) 0.0935(3) 0.4398(4) 0.0376(14) Uani 1 d . . .
C37 C 0.1508(4) 0.1972(3) 0.4104(4) 0.0333(13) Uani 1 d . . .
H37 H 0.0948 0.1955 0.4243 0.040 Uiso 1 calc . . R
C40 C 0.4530(5) 0.1034(3) 0.5146(5) 0.0448(16) Uani 1 d . . .
H40A H 0.4428 0.1245 0.5619 0.067 Uiso 1 calc . . GR
H40B H 0.4949 0.1271 0.4939 0.067 Uiso 1 calc . . GR
H40C H 0.4837 0.0651 0.5359 0.067 Uiso 1 calc . . GR
C48 C 0.1471(6) 0.4881(3) 0.3568(5) 0.0441(16) Uani 1 d . . .
H48A H 0.1595 0.5231 0.3269 0.053 Uiso 1 calc . . R
H48B H 0.1949 0.4573 0.3587 0.053 Uiso 1 calc . . R
C38 C 0.1704(4) 0.2484(3) 0.3724(4) 0.0331(13) Uani 1 d . . .
C11 C 0.5414(6) 0.4643(3) 0.7368(5) 0.0504(18) Uani 1 d . . .
H11 H 0.5562 0.4734 0.7963 0.061 Uiso 1 calc . . R
C10 C 0.4545(5) 0.4381(3) 0.6868(5) 0.0408(15) Uani 1 d . . .
C7 C 0.2117(5) 0.3686(3) 0.6114(4) 0.0333(13) Uani 1 d . . .
H7 H 0.1882 0.3638 0.6566 0.040 Uiso 1 calc . . R
C36 C 0.2133(5) 0.1487(3) 0.4280(4) 0.0343(13) Uani 1 d . . .
C26 C 0.2546(5) 0.2491(3) 0.3534(4) 0.0371(14) Uani 1 d . . .
C8 C 0.3000(5) 0.3944(3) 0.6277(4) 0.0340(13) Uani 1 d . . .
C31 C 0.2991(6) -0.0006(3) 0.5001(5) 0.0450(16) Uani 1 d . . .
H31 H 0.3548 -0.0230 0.5053 0.054 Uiso 1 calc . . R
C30 C 0.2886(5) 0.0571(3) 0.4697(4) 0.0388(15) Uani 1 d . . .
C35 C 0.2074(5) 0.0903(3) 0.4644(4) 0.0372(14) Uani 1 d . . .
C34 C 0.1369(5) 0.0657(4) 0.4892(5) 0.0466(17) Uani 1 d . . .
H34 H 0.0819 0.0881 0.4859 0.056 Uiso 1 calc . . R
C28 C 0.2987(5) 0.1510(3) 0.4129(4) 0.0357(14) Uani 1 d . . .
C39 C 0.3705(6) 0.0641(3) 0.3628(5) 0.0468(17) Uani 1 d . . .
H39A H 0.4134 0.0887 0.3446 0.070 Uiso 1 calc . . GR
H39B H 0.3079 0.0598 0.3143 0.070 Uiso 1 calc . . GR
H39C H 0.3997 0.0249 0.3803 0.070 Uiso 1 calc . . GR
N4 N -0.0761(5) 0.4125(3) 0.2530(4) 0.0504(16) Uani 1 d . . .
C42 C -0.0250(7) 0.5042(4) 0.2604(5) 0.055(2) Uani 1 d . . .
H42 H -0.0215 0.5458 0.2541 0.066 Uiso 1 calc . . R
C52 C 0.0598(8) 0.2166(4) 0.1611(7) 0.0711(13) Uani 1 d . . .
H52A H 0.0383 0.1750 0.1479 0.085 Uiso 1 calc . . R
H52B H 0.1131 0.2174 0.2192 0.085 Uiso 1 calc . . R
C12 C 0.6067(6) 0.4768(4) 0.6983(6) 0.058(2) Uani 1 d . . .
H12 H 0.6674 0.4940 0.7323 0.069 Uiso 1 calc . . R
C32 C 0.2266(6) -0.0254(4) 0.5231(5) 0.0508(18) Uani 1 d . . .
H32 H 0.2318 -0.0654 0.5418 0.061 Uiso 1 calc . . R
C1 C -0.0609(5) 0.2706(4) 0.3957(5) 0.0474(17) Uani 1 d . . .
H1 H -0.0903 0.2581 0.3368 0.057 Uiso 1 calc . . R
C4 C 0.0251(6) 0.3037(4) 0.5643(6) 0.057(2) Uani 1 d . . .
H4 H 0.0573 0.3140 0.6239 0.068 Uiso 1 calc . . R
C19 C 0.3299(6) 0.4707(4) 0.7458(5) 0.0518(19) Uani 1 d . . .
H19A H 0.3790 0.4865 0.7993 0.078 Uiso 1 calc . . GR
H19B H 0.2736 0.4575 0.7575 0.078 Uiso 1 calc . . GR
H19C H 0.3100 0.5017 0.7011 0.078 Uiso 1 calc . . GR
C20 C 0.4059(5) 0.3706(3) 0.7843(4) 0.0429(16) Uani 1 d . . .
H20A H 0.4345 0.3375 0.7642 0.064 Uiso 1 calc . . GR
H20B H 0.3505 0.3562 0.7965 0.064 Uiso 1 calc . . GR
H20C H 0.4543 0.3874 0.8374 0.064 Uiso 1 calc . . GR
C47 C -0.1125(6) 0.2480(4) 0.1012(4) 0.0509(19) Uani 1 d . . .
H47 H -0.1324 0.2219 0.0528 0.061 Uiso 1 calc . . R
C46 C -0.1693(6) 0.2866(4) 0.1190(5) 0.053(2) Uani 1 d . . .
H46 H -0.2364 0.2930 0.0872 0.064 Uiso 1 calc . . R
C43 C -0.1030(7) 0.4701(4) 0.2269(5) 0.063(3) Uani 1 d . . .
H43 H -0.1662 0.4831 0.1913 0.075 Uiso 1 calc . . R
C44 C -0.1406(6) 0.3633(4) 0.2341(6) 0.057(2) Uani 1 d . . .
H44A H -0.2059 0.3764 0.1950 0.069 Uiso 1 calc . . R
H44B H -0.1448 0.3489 0.2887 0.069 Uiso 1 calc . . R
C53 C 0.0977(8) 0.2384(4) 0.0937(7) 0.0711(13) Uani 1 d . . D
H53A H 0.1341 0.2755 0.1154 0.085 Uiso 1 calc . . R
H53B H 0.0417 0.2481 0.0398 0.085 Uiso 1 calc . . R
C23 C 0.3322(7) 0.3542(4) 0.2148(7) 0.065(2) Uani 1 d . . .
H23 H 0.3820 0.3599 0.1934 0.078 Uiso 1 calc . . R
C24 C 0.3378(7) 0.3081(4) 0.2728(6) 0.056(2) Uani 1 d . . .
H24 H 0.3924 0.2826 0.2920 0.067 Uiso 1 calc . . R
C3 C -0.0614(7) 0.2730(5) 0.5376(6) 0.076(3) Uani 1 d . . .
H3 H -0.0911 0.2645 0.5776 0.091 Uiso 1 calc . . R
C33 C 0.1480(6) 0.0077(4) 0.5189(5) 0.0512(19) Uani 1 d . . .
H33 H 0.1003 -0.0094 0.5365 0.061 Uiso 1 calc . . R
C2 C -0.1037(7) 0.2549(5) 0.4528(6) 0.066(2) Uani 1 d . . .
H2 H -0.1613 0.2320 0.4337 0.080 Uiso 1 calc . . R
C13 C 0.5856(6) 0.4650(4) 0.6121(6) 0.0538(19) Uani 1 d . . .
H13 H 0.6313 0.4744 0.5871 0.065 Uiso 1 calc . . R
C49 C 0.1622(7) 0.5058(4) 0.4526(6) 0.059(2) Uani 1 d . . .
H49A H 0.1530 0.4702 0.4833 0.070 Uiso 1 calc . . R
H49B H 0.2298 0.5193 0.4830 0.070 Uiso 1 calc . . R
C50 C 0.0956(8) 0.5532(5) 0.4583(6) 0.068(2) Uani 1 d . . .
H50A H 0.0276 0.5401 0.4294 0.081 Uiso 1 calc . . R
H50B H 0.1045 0.5895 0.4288 0.081 Uiso 1 calc . . R
C22 C 0.2529(6) 0.3913(4) 0.1894(5) 0.0544(19) Uani 1 d . . .
H22 H 0.2473 0.4229 0.1500 0.065 Uiso 1 calc . . R
C54 C 0.1628(8) 0.1952(4) 0.0708(6) 0.0711(13) Uani 1 d . . D
H54A H 0.1236 0.1605 0.0413 0.085 Uiso 1 calc . . R
H54B H 0.1853 0.2148 0.0286 0.085 Uiso 1 calc . . R
C55 C 0.2483(8) 0.1739(4) 0.1447(7) 0.0711(13) Uani 1 d . . D
H55A H 0.2890 0.2076 0.1737 0.107 Uiso 1 calc . . GR
H55B H 0.2854 0.1467 0.1233 0.107 Uiso 1 calc . . GR
H55C H 0.2273 0.1531 0.1861 0.107 Uiso 1 calc . . GR
C51 C 0.1185(8) 0.5662(5) 0.5550(6) 0.072(3) Uani 1 d . . .
H51A H 0.0733 0.5961 0.5599 0.108 Uiso 1 calc . . GR
H51B H 0.1848 0.5811 0.5824 0.108 Uiso 1 calc . . GR
H51C H 0.1118 0.5298 0.5842 0.108 Uiso 1 calc . . GR
C57 C 0.0783(19) 0.1251(9) 0.7454(15) 0.201(7) Uani 1 d . . D
N7 N 0.0861(16) 0.1369(7) 0.6772(14) 0.201(7) Uani 1 d . . D
C56 C 0.1008(16) 0.1250(10) 0.8443(14) 0.201(7) Uani 1 d . . D
H56A H 0.0507 0.1473 0.8557 0.301 Uiso 1 calc . . GR
H56B H 0.1639 0.1436 0.8752 0.301 Uiso 1 calc . . GR
H56C H 0.1021 0.0842 0.8646 0.301 Uiso 1 calc . . GR


_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 C45 2.112(7) . ?
Ir1 C41 2.139(7) . ?
Ir1 N1 2.074(6) . ?
Ir1 N2 2.053(6) . ?
Ir1 C18 2.064(6) . ?
Ir1 C38 2.054(6) . ?
C45 N5 1.381(10) . ?
C45 N6 1.366(9) . ?
C41 N3 1.362(10) . ?
C41 N4 1.358(10) . ?
N1 C5 1.368(9) . ?
N1 C1 1.345(9) . ?
P1 F3 1.575(7) . ?
P1 F6 1.591(7) . ?
P1 F4 1.584(8) . ?
P1 F1 1.594(6) . ?
P1 F2 1.564(8) . ?
P1 F5 1.596(7) . ?
N2 C25 1.381(9) . ?
N2 C21 1.338(9) . ?
C5 C6 1.455(10) . ?
C5 C4 1.375(11) . ?
N5 C46 1.383(10) . ?
N5 C44 1.433(11) . ?
C18 C6 1.415(9) . ?
C18 C17 1.386(9) . ?
C6 C7 1.408(9) . ?
C17 C16 1.391(9) . ?
C16 C15 1.465(10) . ?
C16 C8 1.407(9) . ?
C25 C26 1.467(10) . ?
C25 C24 1.380(11) . ?
N6 C52 1.444(12) . ?
N6 C47 1.386(10) . ?
C21 C22 1.374(11) . ?
N3 C48 1.448(11) . ?
N3 C42 1.400(10) . ?
C15 C14 1.374(10) . ?
C15 C10 1.410(10) . ?
C9 C10 1.530(10) . ?
C9 C8 1.521(9) . ?
C9 C19 1.531(10) . ?
C9 C20 1.534(10) . ?
C14 C13 1.391(11) . ?
C27 C26 1.419(10) . ?
C27 C28 1.394(10) . ?
C29 C40 1.528(9) . ?
C29 C30 1.521(10) . ?
C29 C28 1.524(9) . ?
C29 C39 1.531(9) . ?
C37 C38 1.402(10) . ?
C37 C36 1.397(10) . ?
C48 C49 1.571(11) . ?
C38 C26 1.412(9) . ?
C11 C10 1.381(10) . ?
C11 C12 1.387(13) . ?
C7 C8 1.372(9) . ?
C36 C35 1.467(10) . ?
C36 C28 1.395(9) . ?
C31 C30 1.387(10) . ?
C31 C32 1.397(12) . ?
C30 C35 1.401(10) . ?
C35 C34 1.388(10) . ?
C34 C33 1.387(11) . ?
N4 C43 1.381(11) . ?
N4 C44 1.426(12) . ?
C42 C43 1.330(14) . ?
C52 C53 1.518(14) . ?
C12 C13 1.370(13) . ?
C32 C33 1.372(12) . ?
C1 C2 1.379(12) . ?
C4 C3 1.384(12) . ?
C47 C46 1.328(13) . ?
C53 C54 1.526(11) . ?
C23 C24 1.400(13) . ?
C23 C22 1.379(13) . ?
C3 C2 1.369(13) . ?
C49 C50 1.492(13) . ?
C50 C51 1.539(13) . ?
C54 C55 1.476(12) . ?
C57 N7 1.215(16) . ?
C57 C56 1.547(17) . ?

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
C45 Ir1 C41 84.7(3) . . ?
N1 Ir1 C45 95.4(3) . . ?
N1 Ir1 C41 94.3(3) . . ?
N2 Ir1 C45 92.9(3) . . ?
N2 Ir1 C41 95.5(3) . . ?
N2 Ir1 N1 167.8(2) . . ?
N2 Ir1 C18 92.4(2) . . ?
N2 Ir1 C38 80.1(2) . . ?
C18 Ir1 C45 174.7(3) . . ?
C18 Ir1 C41 94.5(3) . . ?
C18 Ir1 N1 79.5(2) . . ?
C38 Ir1 C45 96.9(3) . . ?
C38 Ir1 C41 175.4(3) . . ?
C38 Ir1 N1 89.9(2) . . ?
C38 Ir1 C18 84.4(2) . . ?
N5 C45 Ir1 122.2(5) . . ?
N6 C45 Ir1 134.0(5) . . ?
N6 C45 N5 103.8(6) . . ?
N3 C41 Ir1 133.9(5) . . ?
N4 C41 Ir1 121.9(6) . . ?
N4 C41 N3 103.6(6) . . ?
C5 N1 Ir1 116.2(5) . . ?
C1 N1 Ir1 125.1(5) . . ?
C1 N1 C5 118.5(6) . . ?
F3 P1 F6 87.6(5) . . ?
F3 P1 F4 92.8(4) . . ?
F3 P1 F1 176.8(5) . . ?
F3 P1 F5 94.6(5) . . ?
F6 P1 F1 89.3(4) . . ?
F6 P1 F5 176.2(4) . . ?
F4 P1 F6 87.9(5) . . ?
F4 P1 F1 88.2(4) . . ?
F4 P1 F5 89.0(4) . . ?
F1 P1 F5 88.4(4) . . ?
F2 P1 F3 91.5(4) . . ?
F2 P1 F6 90.9(5) . . ?
F2 P1 F4 175.5(4) . . ?
F2 P1 F1 87.4(4) . . ?
F2 P1 F5 92.1(4) . . ?
C25 N2 Ir1 115.0(5) . . ?
C21 N2 Ir1 126.2(5) . . ?
C21 N2 C25 118.7(6) . . ?
N1 C5 C6 114.3(6) . . ?
N1 C5 C4 120.4(7) . . ?
C4 C5 C6 125.2(7) . . ?
C45 N5 C46 111.7(7) . . ?
C45 N5 C44 123.7(6) . . ?
C46 N5 C44 124.7(7) . . ?
C6 C18 Ir1 113.6(5) . . ?
C17 C18 Ir1 129.2(5) . . ?
C17 C18 C6 117.2(5) . . ?
C18 C6 C5 116.2(6) . . ?
C7 C6 C5 121.4(6) . . ?
C7 C6 C18 122.4(6) . . ?
C18 C17 C16 121.2(6) . . ?
C17 C16 C15 131.4(6) . . ?
C17 C16 C8 120.4(6) . . ?
C8 C16 C15 108.2(6) . . ?
N2 C25 C26 114.5(6) . . ?
N2 C25 C24 120.3(7) . . ?
C24 C25 C26 125.2(7) . . ?
C45 N6 C52 127.6(7) . . ?
C45 N6 C47 109.5(7) . . ?
C47 N6 C52 122.9(7) . . ?
N2 C21 C22 122.9(7) . . ?
C41 N3 C48 126.9(6) . . ?
C41 N3 C42 111.5(7) . . ?
C42 N3 C48 121.5(7) . . ?
C14 C15 C16 131.2(7) . . ?
C14 C15 C10 120.2(7) . . ?
C10 C15 C16 108.6(6) . . ?
C10 C9 C20 111.2(6) . . ?
C8 C9 C10 101.1(5) . . ?
C8 C9 C19 111.4(6) . . ?
C8 C9 C20 112.2(6) . . ?
C19 C9 C10 111.2(6) . . ?
C19 C9 C20 109.6(6) . . ?
C15 C14 C13 119.1(7) . . ?
C28 C27 C26 118.3(6) . . ?
C40 C29 C39 110.3(6) . . ?
C30 C29 C40 110.9(6) . . ?
C30 C29 C28 101.0(5) . . ?
C30 C29 C39 111.4(6) . . ?
C28 C29 C40 111.5(6) . . ?
C28 C29 C39 111.5(6) . . ?
C36 C37 C38 120.2(6) . . ?
N3 C48 C49 113.3(6) . . ?
C37 C38 Ir1 128.7(5) . . ?
C37 C38 C26 118.0(6) . . ?
C26 C38 Ir1 113.3(5) . . ?
C10 C11 C12 118.4(8) . . ?
C15 C10 C9 110.7(6) . . ?
C11 C10 C15 120.3(7) . . ?
C11 C10 C9 128.9(7) . . ?
C8 C7 C6 118.5(6) . . ?
C37 C36 C35 130.6(6) . . ?
C28 C36 C37 121.3(6) . . ?
C28 C36 C35 108.1(6) . . ?
C27 C26 C25 122.3(6) . . ?
C38 C26 C25 115.4(6) . . ?
C38 C26 C27 122.0(6) . . ?
C16 C8 C9 111.4(6) . . ?
C7 C8 C16 120.3(6) . . ?
C7 C8 C9 128.3(6) . . ?
C30 C31 C32 119.0(7) . . ?
C31 C30 C29 129.0(7) . . ?
C31 C30 C35 120.1(7) . . ?
C35 C30 C29 110.8(6) . . ?
C30 C35 C36 108.7(6) . . ?
C34 C35 C36 130.9(6) . . ?
C34 C35 C30 120.3(7) . . ?
C33 C34 C35 118.9(7) . . ?
C27 C28 C29 128.4(6) . . ?
C27 C28 C36 120.1(6) . . ?
C36 C28 C29 111.4(6) . . ?
C41 N4 C43 111.2(8) . . ?
C41 N4 C44 123.9(7) . . ?
C43 N4 C44 125.0(7) . . ?
C43 C42 N3 105.7(7) . . ?
N6 C52 C53 113.1(8) . . ?
C13 C12 C11 121.5(7) . . ?
C33 C32 C31 120.6(7) . . ?
N1 C1 C2 122.8(7) . . ?
C5 C4 C3 120.3(8) . . ?
C46 C47 N6 109.6(7) . . ?
C47 C46 N5 105.5(7) . . ?
C42 C43 N4 108.1(7) . . ?
N4 C44 N5 112.4(7) . . ?
C52 C53 C54 115.6(9) . . ?
C22 C23 C24 118.8(8) . . ?
C25 C24 C23 119.8(8) . . ?
C2 C3 C4 119.2(8) . . ?
C32 C33 C34 121.0(8) . . ?
C3 C2 C1 118.7(8) . . ?
C12 C13 C14 120.4(8) . . ?
C50 C49 C48 114.0(8) . . ?
C49 C50 C51 108.5(8) . . ?
C21 C22 C23 119.2(7) . . ?
C55 C54 C53 115.7(8) . . ?
N7 C57 C56 159(3) . . ?

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 C45 N5 C46 -177.8(5) . . . . ?
Ir1 C45 N5 C44 3.6(11) . . . . ?
Ir1 C45 N6 C52 -4.2(12) . . . . ?
Ir1 C45 N6 C47 178.4(6) . . . . ?
Ir1 C41 N3 C48 -13.6(11) . . . . ?
Ir1 C41 N3 C42 170.2(6) . . . . ?
Ir1 C41 N4 C43 -171.1(5) . . . . ?
Ir1 C41 N4 C44 11.0(10) . . . . ?
Ir1 N1 C5 C6 -1.0(7) . . . . ?
Ir1 N1 C5 C4 -176.8(6) . . . . ?
Ir1 N1 C1 C2 177.5(7) . . . . ?
Ir1 N2 C25 C26 9.7(7) . . . . ?
Ir1 N2 C25 C24 -173.4(6) . . . . ?
Ir1 N2 C21 C22 174.7(6) . . . . ?
Ir1 C18 C6 C5 4.4(7) . . . . ?
Ir1 C18 C6 C7 -178.7(5) . . . . ?
Ir1 C18 C17 C16 178.5(5) . . . . ?
Ir1 C38 C26 C25 -9.0(7) . . . . ?
Ir1 C38 C26 C27 177.4(5) . . . . ?
C45 Ir1 C41 N3 -142.0(7) . . . . ?
C45 Ir1 C41 N4 27.6(6) . . . . ?
C45 Ir1 N1 C5 -176.2(5) . . . . ?
C45 Ir1 N1 C1 8.3(6) . . . . ?
C45 Ir1 N2 C25 -107.8(5) . . . . ?
C45 Ir1 N2 C21 71.9(6) . . . . ?
C45 Ir1 C18 C6 9(3) . . . . ?
C45 Ir1 C18 C17 -171(2) . . . . ?
C45 Ir1 C38 C37 -77.6(6) . . . . ?
C45 Ir1 C38 C26 102.6(5) . . . . ?
C45 N5 C46 C47 -1.7(9) . . . . ?
C45 N5 C44 N4 47.5(11) . . . . ?
C45 N6 C52 C53 -102.2(10) . . . . ?
C45 N6 C47 C46 -0.2(9) . . . . ?
C41 Ir1 C45 N5 -34.2(6) . . . . ?
C41 Ir1 C45 N6 146.7(7) . . . . ?
C41 Ir1 N1 C5 -91.1(5) . . . . ?
C41 Ir1 N1 C1 93.3(6) . . . . ?
C41 Ir1 N2 C25 167.2(5) . . . . ?
C41 Ir1 N2 C21 -13.0(6) . . . . ?
C41 Ir1 C18 C6 89.8(5) . . . . ?
C41 Ir1 C18 C17 -90.5(6) . . . . ?
C41 Ir1 C38 C37 173(3) . . . . ?
C41 Ir1 C38 C26 -7(3) . . . . ?
C41 N3 C48 C49 -88.2(9) . . . . ?
C41 N3 C42 C43 0.0(9) . . . . ?
C41 N4 C43 C42 -1.3(9) . . . . ?
C41 N4 C44 N5 -56.1(10) . . . . ?
N1 Ir1 C45 N5 59.6(6) . . . . ?
N1 Ir1 C45 N6 -119.5(7) . . . . ?
N1 Ir1 C41 N3 123.0(7) . . . . ?
N1 Ir1 C41 N4 -67.4(6) . . . . ?
N1 Ir1 N2 C25 24.3(13) . . . . ?
N1 Ir1 N2 C21 -155.9(9) . . . . ?
N1 Ir1 C18 C6 -3.7(4) . . . . ?
N1 Ir1 C18 C17 175.9(6) . . . . ?
N1 Ir1 C38 C37 17.8(6) . . . . ?
N1 Ir1 C38 C26 -162.0(5) . . . . ?
N1 C5 C6 C18 -2.2(8) . . . . ?
N1 C5 C6 C7 -179.2(6) . . . . ?
N1 C5 C4 C3 -2.2(14) . . . . ?
N1 C1 C2 C3 0.1(15) . . . . ?
N2 Ir1 C45 N5 -129.5(6) . . . . ?
N2 Ir1 C45 N6 51.4(7) . . . . ?
N2 Ir1 C41 N3 -49.6(7) . . . . ?
N2 Ir1 C41 N4 120.0(6) . . . . ?
N2 Ir1 N1 C5 51.9(12) . . . . ?
N2 Ir1 N1 C1 -123.7(11) . . . . ?
N2 Ir1 C18 C6 -174.5(5) . . . . ?
N2 Ir1 C18 C17 5.2(6) . . . . ?
N2 Ir1 C38 C37 -169.3(6) . . . . ?
N2 Ir1 C38 C26 10.9(4) . . . . ?
N2 C25 C26 C27 173.2(6) . . . . ?
N2 C25 C26 C38 -0.3(9) . . . . ?
N2 C25 C24 C23 -4.8(13) . . . . ?
N2 C21 C22 C23 2.1(13) . . . . ?
C5 N1 C1 C2 2.0(12) . . . . ?
C5 C6 C7 C8 177.0(6) . . . . ?
C5 C4 C3 C2 4.4(17) . . . . ?
N5 C45 N6 C52 176.6(8) . . . . ?
N5 C45 N6 C47 -0.8(8) . . . . ?
C18 Ir1 C45 N5 47(3) . . . . ?
C18 Ir1 C45 N6 -132(2) . . . . ?
C18 Ir1 C41 N3 43.3(7) . . . . ?
C18 Ir1 C41 N4 -147.2(6) . . . . ?
C18 Ir1 N1 C5 2.6(5) . . . . ?
C18 Ir1 N1 C1 -172.9(6) . . . . ?
C18 Ir1 N2 C25 72.5(5) . . . . ?
C18 Ir1 N2 C21 -107.8(6) . . . . ?
C18 Ir1 C38 C37 97.2(6) . . . . ?
C18 Ir1 C38 C26 -82.6(5) . . . . ?
C18 C6 C7 C8 0.2(9) . . . . ?
C18 C17 C16 C15 179.6(6) . . . . ?
C18 C17 C16 C8 0.2(9) . . . . ?
C6 C5 C4 C3 -177.5(9) . . . . ?
C6 C18 C17 C16 -1.8(9) . . . . ?
C6 C7 C8 C16 -2.0(9) . . . . ?
C6 C7 C8 C9 180.0(6) . . . . ?
C17 C18 C6 C5 -175.3(6) . . . . ?
C17 C18 C6 C7 1.7(9) . . . . ?
C17 C16 C15 C14 -1.8(12) . . . . ?
C17 C16 C15 C10 179.7(7) . . . . ?
C17 C16 C8 C9 -179.8(6) . . . . ?
C17 C16 C8 C7 1.8(9) . . . . ?
C16 C15 C14 C13 -179.9(7) . . . . ?
C16 C15 C10 C9 0.7(8) . . . . ?
C16 C15 C10 C11 -179.1(6) . . . . ?
C25 N2 C21 C22 -5.5(11) . . . . ?
N6 C45 N5 C46 1.5(9) . . . . ?
N6 C45 N5 C44 -177.1(7) . . . . ?
N6 C52 C53 C54 -165.0(8) . . . . ?
N6 C47 C46 N5 1.1(9) . . . . ?
C21 N2 C25 C26 -170.1(6) . . . . ?
C21 N2 C25 C24 6.8(10) . . . . ?
N3 C41 N4 C43 1.2(8) . . . . ?
N3 C41 N4 C44 -176.7(7) . . . . ?
N3 C48 C49 C50 -60.1(10) . . . . ?
N3 C42 C43 N4 0.8(9) . . . . ?
C15 C16 C8 C9 0.6(7) . . . . ?
C15 C16 C8 C7 -177.7(6) . . . . ?
C15 C14 C13 C12 0.9(12) . . . . ?
C14 C15 C10 C9 -178.0(6) . . . . ?
C14 C15 C10 C11 2.3(10) . . . . ?
C29 C30 C35 C36 2.3(7) . . . . ?
C29 C30 C35 C34 -179.6(6) . . . . ?
C37 C38 C26 C25 171.1(6) . . . . ?
C37 C38 C26 C27 -2.4(9) . . . . ?
C37 C36 C35 C30 -179.7(6) . . . . ?
C37 C36 C35 C34 2.4(12) . . . . ?
C37 C36 C28 C27 -3.9(9) . . . . ?
C37 C36 C28 C29 178.2(5) . . . . ?
C40 C29 C30 C31 -63.6(9) . . . . ?
C40 C29 C30 C35 115.7(6) . . . . ?
C40 C29 C28 C27 66.5(9) . . . . ?
C40 C29 C28 C36 -115.9(6) . . . . ?
C48 N3 C42 C43 -176.4(7) . . . . ?
C48 C49 C50 C51 -179.8(8) . . . . ?
C38 Ir1 C45 N5 150.1(6) . . . . ?
C38 Ir1 C45 N6 -29.0(7) . . . . ?
C38 Ir1 C41 N3 -32(3) . . . . ?
C38 Ir1 C41 N4 138(3) . . . . ?
C38 Ir1 N1 C5 87.0(5) . . . . ?
C38 Ir1 N1 C1 -88.6(6) . . . . ?
C38 Ir1 N2 C25 -11.4(5) . . . . ?
C38 Ir1 N2 C21 168.4(6) . . . . ?
C38 Ir1 C18 C6 -94.6(5) . . . . ?
C38 Ir1 C18 C17 85.0(6) . . . . ?
C38 C37 C36 C35 -177.9(6) . . . . ?
C38 C37 C36 C28 3.5(9) . . . . ?
C11 C12 C13 C14 -0.8(13) . . . . ?
C10 C15 C14 C13 -1.6(11) . . . . ?
C10 C9 C8 C16 -0.2(7) . . . . ?
C10 C9 C8 C7 177.9(6) . . . . ?
C10 C11 C12 C13 1.4(12) . . . . ?
C36 C37 C38 Ir1 179.8(4) . . . . ?
C36 C37 C38 C26 -0.4(9) . . . . ?
C36 C35 C34 C33 177.4(7) . . . . ?
C26 C25 C24 C23 171.7(8) . . . . ?
C26 C27 C28 C29 178.6(6) . . . . ?
C26 C27 C28 C36 1.1(10) . . . . ?
C8 C16 C15 C14 177.7(7) . . . . ?
C8 C16 C15 C10 -0.8(7) . . . . ?
C8 C9 C10 C15 -0.3(7) . . . . ?
C8 C9 C10 C11 179.4(7) . . . . ?
C31 C30 C35 C36 -178.3(6) . . . . ?
C31 C30 C35 C34 -0.2(10) . . . . ?
C31 C32 C33 C34 2.0(12) . . . . ?
C30 C29 C28 C27 -175.8(7) . . . . ?
C30 C29 C28 C36 1.9(7) . . . . ?
C30 C31 C32 C33 -2.5(11) . . . . ?
C30 C35 C34 C33 -0.3(10) . . . . ?
C35 C36 C28 C27 177.2(6) . . . . ?
C35 C36 C28 C29 -0.7(7) . . . . ?
C35 C34 C33 C32 -0.6(11) . . . . ?
C28 C27 C26 C25 -171.0(6) . . . . ?
C28 C27 C26 C38 2.1(10) . . . . ?
C28 C29 C30 C31 178.2(7) . . . . ?
C28 C29 C30 C35 -2.5(7) . . . . ?
C28 C36 C35 C30 -1.0(7) . . . . ?
C28 C36 C35 C34 -178.8(7) . . . . ?
C39 C29 C30 C31 59.7(9) . . . . ?
C39 C29 C30 C35 -121.0(6) . . . . ?
C39 C29 C28 C27 -57.4(9) . . . . ?
C39 C29 C28 C36 120.3(7) . . . . ?
N4 C41 N3 C48 175.5(6) . . . . ?
N4 C41 N3 C42 -0.8(8) . . . . ?
C42 N3 C48 C49 87.7(8) . . . . ?
C52 N6 C47 C46 -177.7(8) . . . . ?
C52 C53 C54 C55 -55.6(13) . . . . ?
C12 C11 C10 C15 -2.1(11) . . . . ?
C12 C11 C10 C9 178.2(7) . . . . ?
C32 C31 C30 C29 -179.1(7) . . . . ?
C32 C31 C30 C35 1.6(10) . . . . ?
C1 N1 C5 C6 174.8(6) . . . . ?
C1 N1 C5 C4 -0.9(10) . . . . ?
C4 C5 C6 C18 173.3(7) . . . . ?
C4 C5 C6 C7 -3.7(11) . . . . ?
C4 C3 C2 C1 -3.3(17) . . . . ?
C19 C9 C10 C15 -118.6(6) . . . . ?
C19 C9 C10 C11 61.1(9) . . . . ?
C19 C9 C8 C16 118.0(7) . . . . ?
C19 C9 C8 C7 -63.8(9) . . . . ?
C20 C9 C10 C15 119.0(6) . . . . ?
C20 C9 C10 C11 -61.3(9) . . . . ?
C20 C9 C8 C16 -118.8(6) . . . . ?
C20 C9 C8 C7 59.4(9) . . . . ?
C47 N6 C52 C53 74.9(11) . . . . ?
C46 N5 C44 N4 -130.9(8) . . . . ?
C43 N4 C44 N5 126.3(8) . . . . ?
C44 N5 C46 C47 176.9(8) . . . . ?
C44 N4 C43 C42 176.6(7) . . . . ?
C24 C25 C26 C27 -3.6(11) . . . . ?
C24 C25 C26 C38 -177.1(7) . . . . ?
C24 C23 C22 C21 0.1(14) . . . . ?
C22 C23 C24 C25 1.3(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_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_david60_0m-pbca
_audit_block_doi                 10.5517/cc1jyfxt
_database_code_depnum_ccdc_archive 'CCDC 1428477'
_audit_update_record             
;
2015-09-29 deposited with the CCDC.
2016-01-20 downloaded from the CCDC.
;
_audit_creation_date             2015-01-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.12.26 svn.r3119 for OlexSys, GUI svn.r4973)
;
_chemical_name_common            ?
_chemical_name_systematic        '[(Hbta)2Ir(dib)]OTf'
_chemical_formula_moiety         'C41 H40 Ir N6 S2, C F3 O3 S'
_chemical_formula_sum            'C42 H40 F3 Ir N6 O3 S3'
_chemical_formula_weight         1022.18
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 '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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 '-x-1/2, y-1/2, z'
8 'x, -y-1/2, z-1/2'

_cell_length_a                   13.3460(5)
_cell_length_b                   19.6302(7)
_cell_length_c                   30.1437(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7897.2(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9264
_cell_measurement_temperature    100
_cell_measurement_theta_max      67.09
_cell_measurement_theta_min      2.93
_exptl_absorpt_coefficient_mu    8.566
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.4286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4080
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/Et2O'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            144642
_diffrn_reflns_theta_full        67.61
_diffrn_reflns_theta_max         67.61
_diffrn_reflns_theta_min         2.93
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_diffrn_special_details          ?
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                7011
_reflns_number_total             7057
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         7057
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0227
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0235P)²+12.7141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0590
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C38(H38A,H38B), C40(H40A,H40B), C30(H30A,H30B), C34(H34A,
 H34B), C35(H35A,H35B), C36(H36A,H36B)
2.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C28(H28), C22(H22), C15(H15), C16(H16), C17(H17), C5(H5), C2(H2),
 C33(H33), C9(H9), C12(H12), C10(H10), C29(H29), C3(H3), C32(H32), C11(H11),
 C24(H24), C23(H23), C4(H4), C18(H18)
2.c Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Ir1 Ir 0.199939(7) 0.239783(5) 0.375704(3) 0.01141(5) Uani 1 d . . .
S1 S 0.22534(4) 0.43841(3) 0.30127(2) 0.01982(13) Uani 1 d . . .
S2 S 0.17990(4) 0.14588(3) 0.511839(19) 0.01778(12) Uani 1 d . . .
S3 S 0.77594(4) 0.53471(3) 0.32620(2) 0.01819(12) Uani 1 d . . .
N2 N 0.21459(14) 0.17549(10) 0.42960(6) 0.0137(4) Uani 1 d . . .
C6 C 0.30435(17) 0.37203(14) 0.37647(7) 0.0156(5) Uani 1 d . . .
N5 N 0.13320(14) 0.13870(10) 0.30381(6) 0.0155(4) Uani 1 d . . .
N4 N 0.30256(14) 0.17222(11) 0.29522(7) 0.0151(4) Uani 1 d . . .
N1 N 0.17828(14) 0.31958(10) 0.33178(6) 0.0147(4) Uani 1 d . . .
C31 C 0.11112(17) 0.16510(12) 0.34461(7) 0.0147(5) Uani 1 d . . .
O1 O 0.80762(13) 0.60472(10) 0.32960(6) 0.0249(4) Uani 1 d . . .
C1 C 0.29359(16) 0.31317(13) 0.40295(8) 0.0153(5) Uani 1 d . . .
C39 C 0.5412(2) 0.27170(14) 0.37584(8) 0.0187(5) Uani 1 d . . .
H39A H 0.4968 0.3092 0.3661 0.022 Uiso 1 calc . . R
H39B H 0.5695 0.2847 0.4050 0.022 Uiso 1 calc . . R
O2 O 0.70045(13) 0.51370(10) 0.35727(7) 0.0283(4) Uani 1 d . . .
F1 F 0.96644(13) 0.50528(10) 0.31946(8) 0.0519(6) Uani 1 d . . .
C14 C 0.09646(17) 0.28153(12) 0.41818(8) 0.0143(5) Uani 1 d . . .
C38 C 0.47759(19) 0.20759(13) 0.38204(8) 0.0182(5) Uani 1 d . . .
H38A H 0.5221 0.1689 0.3895 0.022 Uiso 1 calc . . R
H38B H 0.4314 0.2146 0.4073 0.022 Uiso 1 calc . . R
N6 N 0.03566(14) 0.12407(10) 0.35886(6) 0.0155(4) Uani 1 d . . .
O3 O 0.76066(18) 0.51297(12) 0.28127(7) 0.0433(6) Uani 1 d . . .
C7 C 0.23904(17) 0.37217(12) 0.33831(8) 0.0149(5) Uani 1 d . . .
C25 C 0.31052(17) 0.07156(13) 0.40582(9) 0.0180(5) Uani 1 d . . .
H25 H 0.3174 0.0859 0.3759 0.022 Uiso 1 calc . . R
C27 C 0.31838(17) 0.20029(12) 0.33607(8) 0.0137(5) Uani 1 d . . .
F3 F 0.87590(13) 0.42213(9) 0.34206(9) 0.0569(6) Uani 1 d . . .
C28 C 0.46142(18) 0.15522(13) 0.30722(8) 0.0198(5) Uani 1 d . . .
H28 H 0.5297 0.1421 0.3046 0.024 Uiso 1 calc . . R
C22 C 0.28948(18) 0.02651(14) 0.49451(9) 0.0215(5) Uani 1 d . . .
H22 H 0.2823 0.0115 0.5243 0.026 Uiso 1 calc . . R
C15 C 0.02790(17) 0.33471(12) 0.41172(8) 0.0161(5) Uani 1 d . . .
H15 H 0.0198 0.3533 0.3828 0.019 Uiso 1 calc . . R
F2 F 0.90948(16) 0.50480(12) 0.38609(7) 0.0567(6) Uani 1 d . . .
C13 C 0.10907(17) 0.33296(13) 0.29813(7) 0.0160(5) Uani 1 d . . .
C16 C -0.02868(18) 0.36103(13) 0.44667(8) 0.0189(5) Uani 1 d . . .
H16 H -0.0758 0.3963 0.4410 0.023 Uiso 1 calc . . R
C17 C -0.01721(18) 0.33642(13) 0.48983(8) 0.0190(5) Uani 1 d . . .
H17 H -0.0541 0.3560 0.5136 0.023 Uiso 1 calc . . R
C40 C 0.62688(19) 0.26563(13) 0.34283(9) 0.0235(6) Uani 1 d . . .
H40A H 0.5991 0.2617 0.3125 0.028 Uiso 1 calc . . R
H40B H 0.6653 0.2236 0.3492 0.028 Uiso 1 calc . . R
C20 C 0.16771(17) 0.19744(12) 0.46578(7) 0.0147(5) Uani 1 d . . .
C8 C 0.12602(18) 0.39536(13) 0.27668(8) 0.0181(5) Uani 1 d . . .
C42 C 0.8869(2) 0.48848(15) 0.34428(11) 0.0321(7) Uani 1 d . . .
C5 C 0.36536(19) 0.42714(13) 0.38829(9) 0.0199(5) Uani 1 d . . .
H5 H 0.3708 0.4656 0.3693 0.024 Uiso 1 calc . . R
C41 C 0.6972(2) 0.32678(16) 0.34482(10) 0.0301(6) Uani 1 d . . .
H41A H 0.7479 0.3227 0.3215 0.045 Uiso 1 calc . . GR
H41B H 0.7302 0.3281 0.3738 0.045 Uiso 1 calc . . GR
H41C H 0.6587 0.3687 0.3404 0.045 Uiso 1 calc . . GR
C21 C 0.24954(18) 0.08839(13) 0.48043(8) 0.0170(5) Uani 1 d . . .
C30 C 0.20515(17) 0.16959(14) 0.27413(8) 0.0172(5) Uani 1 d . . .
H30A H 0.1831 0.2163 0.2664 0.021 Uiso 1 calc . . R
H30B H 0.2095 0.1427 0.2464 0.021 Uiso 1 calc . . R
C19 C 0.10361(17) 0.25645(12) 0.46216(8) 0.0150(5) Uani 1 d . . .
C2 C 0.34481(17) 0.31426(13) 0.44333(8) 0.0171(5) Uani 1 d . . .
H2 H 0.3380 0.2767 0.4630 0.021 Uiso 1 calc . . R
C33 C 0.01316(18) 0.07366(12) 0.32830(8) 0.0180(5) Uani 1 d . . .
H33 H -0.0366 0.0394 0.3313 0.022 Uiso 1 calc . . R
C26 C 0.26034(17) 0.11217(12) 0.43670(8) 0.0155(5) Uani 1 d . . .
C9 C 0.0656(2) 0.41787(14) 0.24179(8) 0.0235(5) Uani 1 d . . .
H9 H 0.0797 0.4592 0.2267 0.028 Uiso 1 calc . . R
C12 C 0.02547(18) 0.29404(13) 0.28631(8) 0.0189(5) Uani 1 d . . .
H12 H 0.0111 0.2525 0.3012 0.023 Uiso 1 calc . . R
N3 N 0.41865(14) 0.18987(10) 0.34236(6) 0.0159(4) Uani 1 d . . .
C10 C -0.0153(2) 0.37782(15) 0.23008(9) 0.0260(6) Uani 1 d . . .
H10 H -0.0575 0.3917 0.2064 0.031 Uiso 1 calc . . R
C29 C 0.38872(18) 0.14359(13) 0.27747(8) 0.0192(5) Uani 1 d . . .
H29 H 0.3949 0.1205 0.2499 0.023 Uiso 1 calc . . R
C3 C 0.40551(18) 0.36865(13) 0.45560(8) 0.0203(5) Uani 1 d . . .
H3 H 0.4394 0.3675 0.4833 0.024 Uiso 1 calc . . R
C32 C 0.07484(17) 0.08228(12) 0.29356(8) 0.0176(5) Uani 1 d . . .
H32 H 0.0779 0.0554 0.2674 0.021 Uiso 1 calc . . R
C11 C -0.03587(19) 0.31724(14) 0.25256(8) 0.0238(6) Uani 1 d . . .
H11 H -0.0932 0.2914 0.2445 0.029 Uiso 1 calc . . R
C24 C 0.35000(19) 0.01012(13) 0.41965(9) 0.0216(5) Uani 1 d . . .
H24 H 0.3848 -0.0176 0.3989 0.026 Uiso 1 calc . . R
C23 C 0.34005(19) -0.01227(13) 0.46340(9) 0.0231(5) Uani 1 d . . .
H23 H 0.3684 -0.0547 0.4719 0.028 Uiso 1 calc . . R
C34 C -0.02675(17) 0.13483(13) 0.39858(8) 0.0171(5) Uani 1 d . . .
H34A H 0.0150 0.1540 0.4227 0.021 Uiso 1 calc . . R
H34B H -0.0537 0.0906 0.4088 0.021 Uiso 1 calc . . R
C35 C -0.11320(18) 0.18324(13) 0.38864(8) 0.0182(5) Uani 1 d . . .
H35A H -0.1555 0.1635 0.3649 0.022 Uiso 1 calc . . R
H35B H -0.0860 0.2270 0.3776 0.022 Uiso 1 calc . . R
C4 C 0.41726(19) 0.42503(13) 0.42769(9) 0.0220(5) Uani 1 d . . .
H4 H 0.4605 0.4614 0.4358 0.026 Uiso 1 calc . . R
C18 C 0.04830(17) 0.28340(13) 0.49754(8) 0.0177(5) Uani 1 d . . .
H18 H 0.0558 0.2653 0.5266 0.021 Uiso 1 calc . . R
C36 C -0.17763(19) 0.19654(14) 0.42967(9) 0.0223(5) Uani 1 d . . .
H36A H -0.1336 0.2115 0.4542 0.027 Uiso 1 calc . . R
H36B H -0.2246 0.2342 0.4231 0.027 Uiso 1 calc . . R
C37 C -0.2377(2) 0.13461(15) 0.44495(9) 0.0279(6) Uani 1 d . . .
H37A H -0.2827 0.1200 0.4211 0.042 Uiso 1 calc . . GR
H37B H -0.2773 0.1467 0.4712 0.042 Uiso 1 calc . . GR
H37C H -0.1918 0.0974 0.4524 0.042 Uiso 1 calc . . GR


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N2 2.067(2) . ?
Ir1 N1 2.071(2) . ?
Ir1 C31 2.105(2) . ?
Ir1 C1 2.077(2) . ?
Ir1 C14 2.054(2) . ?
Ir1 C27 2.128(2) . ?
S1 C7 1.724(2) . ?
S1 C8 1.738(2) . ?
S2 C20 1.726(2) . ?
S2 C21 1.742(2) . ?
S3 O1 1.441(2) . ?
S3 O2 1.4361(19) . ?
S3 O3 1.435(2) . ?
S3 C42 1.821(3) . ?
N2 C20 1.329(3) . ?
N2 C26 1.401(3) . ?
C6 C1 1.412(4) . ?
C6 C7 1.443(3) . ?
C6 C5 1.400(4) . ?
N5 C31 1.367(3) . ?
N5 C30 1.446(3) . ?
N5 C32 1.389(3) . ?
N4 C27 1.366(3) . ?
N4 C30 1.448(3) . ?
N4 C29 1.387(3) . ?
N1 C7 1.327(3) . ?
N1 C13 1.397(3) . ?
C31 N6 1.359(3) . ?
C1 C2 1.396(3) . ?
C39 C38 1.530(4) . ?
C39 C40 1.520(4) . ?
F1 C42 1.340(3) . ?
C14 C15 1.402(3) . ?
C14 C19 1.417(3) . ?
C38 N3 1.473(3) . ?
N6 C33 1.385(3) . ?
N6 C34 1.474(3) . ?
C25 C26 1.396(3) . ?
C25 C24 1.381(4) . ?
C27 N3 1.367(3) . ?
F3 C42 1.312(3) . ?
C28 N3 1.382(3) . ?
C28 C29 1.341(4) . ?
C22 C21 1.393(4) . ?
C22 C23 1.383(4) . ?
C15 C16 1.395(3) . ?
F2 C42 1.335(4) . ?
C13 C8 1.403(3) . ?
C13 C12 1.398(3) . ?
C16 C17 1.396(4) . ?
C17 C18 1.379(4) . ?
C40 C41 1.525(4) . ?
C20 C19 1.444(3) . ?
C8 C9 1.397(3) . ?
C5 C4 1.376(4) . ?
C21 C26 1.406(3) . ?
C19 C18 1.401(3) . ?
C2 C3 1.390(4) . ?
C33 C32 1.343(4) . ?
C9 C10 1.381(4) . ?
C12 C11 1.383(4) . ?
C10 C11 1.396(4) . ?
C3 C4 1.399(4) . ?
C24 C23 1.396(4) . ?
C34 C35 1.524(3) . ?
C35 C36 1.529(3) . ?
C36 C37 1.527(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ir1 N1 167.85(8) . . ?
N2 Ir1 C31 88.74(8) . . ?
N2 Ir1 C1 93.20(9) . . ?
N2 Ir1 C27 98.55(8) . . ?
N1 Ir1 C31 99.41(8) . . ?
N1 Ir1 C1 79.17(9) . . ?
N1 Ir1 C27 91.16(8) . . ?
C31 Ir1 C27 85.10(9) . . ?
C1 Ir1 C31 176.38(9) . . ?
C1 Ir1 C27 91.59(9) . . ?
C14 Ir1 N2 79.47(8) . . ?
C14 Ir1 N1 90.16(9) . . ?
C14 Ir1 C31 100.18(9) . . ?
C14 Ir1 C1 83.18(9) . . ?
C14 Ir1 C27 174.27(9) . . ?
C7 S1 C8 89.44(12) . . ?
C20 S2 C21 89.60(11) . . ?
O1 S3 C42 102.43(12) . . ?
O2 S3 O1 115.67(12) . . ?
O2 S3 C42 103.43(13) . . ?
O3 S3 O1 113.11(13) . . ?
O3 S3 O2 115.50(13) . . ?
O3 S3 C42 104.48(15) . . ?
C20 N2 Ir1 113.74(16) . . ?
C20 N2 C26 111.6(2) . . ?
C26 N2 Ir1 134.67(16) . . ?
C1 C6 C7 113.0(2) . . ?
C5 C6 C1 123.2(2) . . ?
C5 C6 C7 123.5(2) . . ?
C31 N5 C30 122.8(2) . . ?
C31 N5 C32 112.4(2) . . ?
C32 N5 C30 124.7(2) . . ?
C27 N4 C30 123.30(19) . . ?
C27 N4 C29 112.53(19) . . ?
C29 N4 C30 124.1(2) . . ?
C7 N1 Ir1 114.09(15) . . ?
C7 N1 C13 111.4(2) . . ?
C13 N1 Ir1 134.33(16) . . ?
N5 C31 Ir1 122.90(16) . . ?
N6 C31 Ir1 133.56(17) . . ?
N6 C31 N5 102.7(2) . . ?
C6 C1 Ir1 113.92(17) . . ?
C2 C1 Ir1 130.55(19) . . ?
C2 C1 C6 115.5(2) . . ?
C40 C39 C38 115.7(2) . . ?
C15 C14 Ir1 130.51(17) . . ?
C15 C14 C19 115.6(2) . . ?
C19 C14 Ir1 113.53(17) . . ?
N3 C38 C39 113.1(2) . . ?
C31 N6 C33 112.0(2) . . ?
C31 N6 C34 126.2(2) . . ?
C33 N6 C34 121.3(2) . . ?
C6 C7 S1 125.58(19) . . ?
N1 C7 S1 115.21(17) . . ?
N1 C7 C6 119.0(2) . . ?
C24 C25 C26 118.7(2) . . ?
N4 C27 Ir1 122.59(16) . . ?
N4 C27 N3 102.48(19) . . ?
N3 C27 Ir1 134.74(17) . . ?
C29 C28 N3 107.3(2) . . ?
C23 C22 C21 117.4(2) . . ?
C16 C15 C14 121.6(2) . . ?
N1 C13 C8 113.1(2) . . ?
N1 C13 C12 127.6(2) . . ?
C12 C13 C8 119.2(2) . . ?
C15 C16 C17 121.1(2) . . ?
C18 C17 C16 119.2(2) . . ?
C39 C40 C41 112.1(2) . . ?
N2 C20 S2 115.18(18) . . ?
N2 C20 C19 118.5(2) . . ?
C19 C20 S2 125.96(18) . . ?
C13 C8 S1 110.54(17) . . ?
C9 C8 S1 127.4(2) . . ?
C9 C8 C13 122.0(2) . . ?
F1 C42 S3 110.8(2) . . ?
F3 C42 S3 112.8(2) . . ?
F3 C42 F1 107.7(2) . . ?
F3 C42 F2 108.2(3) . . ?
F2 C42 S3 110.3(2) . . ?
F2 C42 F1 106.8(2) . . ?
C4 C5 C6 119.3(2) . . ?
C22 C21 S2 127.1(2) . . ?
C22 C21 C26 122.4(2) . . ?
C26 C21 S2 110.44(18) . . ?
N5 C30 N4 109.86(19) . . ?
C14 C19 C20 112.9(2) . . ?
C18 C19 C14 123.1(2) . . ?
C18 C19 C20 123.9(2) . . ?
C3 C2 C1 121.9(2) . . ?
C32 C33 N6 107.2(2) . . ?
N2 C26 C21 113.1(2) . . ?
C25 C26 N2 127.8(2) . . ?
C25 C26 C21 119.0(2) . . ?
C10 C9 C8 117.6(2) . . ?
C11 C12 C13 118.7(2) . . ?
C27 N3 C38 126.9(2) . . ?
C27 N3 C28 111.8(2) . . ?
C28 N3 C38 121.2(2) . . ?
C9 C10 C11 121.0(2) . . ?
C28 C29 N4 105.8(2) . . ?
C2 C3 C4 120.9(2) . . ?
C33 C32 N5 105.7(2) . . ?
C12 C11 C10 121.4(2) . . ?
C25 C24 C23 121.6(2) . . ?
C22 C23 C24 120.9(2) . . ?
N6 C34 C35 110.94(19) . . ?
C34 C35 C36 111.9(2) . . ?
C5 C4 C3 119.1(2) . . ?
C17 C18 C19 119.4(2) . . ?
C37 C36 C35 113.8(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 N2 C20 S2 -178.94(10) . . . . ?
Ir1 N2 C20 C19 7.7(3) . . . . ?
Ir1 N2 C26 C25 -1.9(4) . . . . ?
Ir1 N2 C26 C21 -179.99(16) . . . . ?
Ir1 N1 C7 S1 178.19(10) . . . . ?
Ir1 N1 C7 C6 -6.2(3) . . . . ?
Ir1 N1 C13 C8 -179.38(17) . . . . ?
Ir1 N1 C13 C12 4.7(4) . . . . ?
Ir1 C31 N6 C33 -168.27(18) . . . . ?
Ir1 C31 N6 C34 19.8(4) . . . . ?
Ir1 C1 C2 C3 179.40(18) . . . . ?
Ir1 C14 C15 C16 -172.42(18) . . . . ?
Ir1 C14 C19 C20 -11.8(3) . . . . ?
Ir1 C14 C19 C18 172.52(18) . . . . ?
Ir1 C27 N3 C38 -2.7(4) . . . . ?
Ir1 C27 N3 C28 173.24(19) . . . . ?
S1 C8 C9 C10 -174.2(2) . . . . ?
S2 C20 C19 C14 -169.83(17) . . . . ?
S2 C20 C19 C18 5.8(3) . . . . ?
S2 C21 C26 N2 0.9(3) . . . . ?
S2 C21 C26 C25 -177.33(18) . . . . ?
N2 Ir1 N1 C7 59.2(4) . . . . ?
N2 Ir1 N1 C13 -115.7(4) . . . . ?
N2 Ir1 C31 N5 -123.83(19) . . . . ?
N2 Ir1 C31 N6 43.5(2) . . . . ?
N2 Ir1 C1 C6 -178.02(17) . . . . ?
N2 Ir1 C1 C2 0.1(2) . . . . ?
N2 Ir1 C14 C15 -174.8(2) . . . . ?
N2 Ir1 C14 C19 12.26(16) . . . . ?
N2 Ir1 C27 N4 118.46(19) . . . . ?
N2 Ir1 C27 N3 -55.5(2) . . . . ?
N2 C20 C19 C14 2.7(3) . . . . ?
N2 C20 C19 C18 178.3(2) . . . . ?
C6 C1 C2 C3 -2.5(3) . . . . ?
C6 C5 C4 C3 -1.8(4) . . . . ?
N5 C31 N6 C33 0.9(2) . . . . ?
N5 C31 N6 C34 -171.0(2) . . . . ?
N4 C27 N3 C38 -177.5(2) . . . . ?
N4 C27 N3 C28 -1.5(3) . . . . ?
N1 Ir1 N2 C20 21.0(4) . . . . ?
N1 Ir1 N2 C26 -161.5(3) . . . . ?
N1 Ir1 C31 N5 65.23(19) . . . . ?
N1 Ir1 C31 N6 -127.4(2) . . . . ?
N1 Ir1 C1 C6 -7.55(16) . . . . ?
N1 Ir1 C1 C2 170.5(2) . . . . ?
N1 Ir1 C14 C15 11.6(2) . . . . ?
N1 Ir1 C14 C19 -161.37(17) . . . . ?
N1 Ir1 C27 N4 -68.9(2) . . . . ?
N1 Ir1 C27 N3 117.2(2) . . . . ?
N1 C13 C8 S1 -3.1(3) . . . . ?
N1 C13 C8 C9 179.4(2) . . . . ?
N1 C13 C12 C11 178.2(2) . . . . ?
C31 Ir1 N2 C20 -111.46(17) . . . . ?
C31 Ir1 N2 C26 66.0(2) . . . . ?
C31 Ir1 N1 C7 -169.21(16) . . . . ?
C31 Ir1 N1 C13 15.9(2) . . . . ?
C31 Ir1 C1 C6 59.6(15) . . . . ?
C31 Ir1 C1 C2 -122.3(14) . . . . ?
C31 Ir1 C14 C15 -88.0(2) . . . . ?
C31 Ir1 C14 C19 99.05(17) . . . . ?
C31 Ir1 C27 N4 30.47(19) . . . . ?
C31 Ir1 C27 N3 -143.5(2) . . . . ?
C31 N5 C30 N4 59.7(3) . . . . ?
C31 N5 C32 C33 1.2(3) . . . . ?
C31 N6 C33 C32 -0.2(3) . . . . ?
C31 N6 C34 C35 83.8(3) . . . . ?
O1 S3 C42 F1 -56.5(2) . . . . ?
O1 S3 C42 F3 -177.4(2) . . . . ?
O1 S3 C42 F2 61.5(2) . . . . ?
C1 Ir1 N2 C20 71.59(17) . . . . ?
C1 Ir1 N2 C26 -110.9(2) . . . . ?
C1 Ir1 N1 C7 7.41(16) . . . . ?
C1 Ir1 N1 C13 -167.5(2) . . . . ?
C1 Ir1 C31 N5 -1.3(16) . . . . ?
C1 Ir1 C31 N6 166.1(14) . . . . ?
C1 Ir1 C14 C15 90.6(2) . . . . ?
C1 Ir1 C14 C19 -82.29(18) . . . . ?
C1 Ir1 C27 N4 -148.1(2) . . . . ?
C1 Ir1 C27 N3 38.0(2) . . . . ?
C1 C6 C7 S1 174.83(17) . . . . ?
C1 C6 C7 N1 -0.3(3) . . . . ?
C1 C6 C5 C4 -0.6(4) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C39 C38 N3 C27 -103.2(3) . . . . ?
C39 C38 N3 C28 81.2(3) . . . . ?
O2 S3 C42 F1 -177.1(2) . . . . ?
O2 S3 C42 F3 62.0(3) . . . . ?
O2 S3 C42 F2 -59.1(2) . . . . ?
C14 Ir1 N2 C20 -10.86(16) . . . . ?
C14 Ir1 N2 C26 166.6(2) . . . . ?
C14 Ir1 N1 C7 90.44(17) . . . . ?
C14 Ir1 N1 C13 -84.5(2) . . . . ?
C14 Ir1 C31 N5 157.10(18) . . . . ?
C14 Ir1 C31 N6 -35.5(2) . . . . ?
C14 Ir1 C1 C6 -99.03(18) . . . . ?
C14 Ir1 C1 C2 79.1(2) . . . . ?
C14 Ir1 C27 N4 -172.2(8) . . . . ?
C14 Ir1 C27 N3 13.8(11) . . . . ?
C14 C15 C16 C17 1.7(4) . . . . ?
C14 C19 C18 C17 0.6(4) . . . . ?
C38 C39 C40 C41 -169.7(2) . . . . ?
N6 C33 C32 N5 -0.6(3) . . . . ?
N6 C34 C35 C36 -178.6(2) . . . . ?
O3 S3 C42 F1 61.6(2) . . . . ?
O3 S3 C42 F3 -59.2(3) . . . . ?
O3 S3 C42 F2 179.7(2) . . . . ?
C7 S1 C8 C13 -0.02(18) . . . . ?
C7 S1 C8 C9 177.3(2) . . . . ?
C7 C6 C1 Ir1 6.6(3) . . . . ?
C7 C6 C1 C2 -171.8(2) . . . . ?
C7 C6 C5 C4 173.4(2) . . . . ?
C7 N1 C13 C8 5.6(3) . . . . ?
C7 N1 C13 C12 -170.3(2) . . . . ?
C25 C24 C23 C22 0.3(4) . . . . ?
C27 Ir1 N2 C20 163.69(16) . . . . ?
C27 Ir1 N2 C26 -18.8(2) . . . . ?
C27 Ir1 N1 C7 -83.99(17) . . . . ?
C27 Ir1 N1 C13 101.1(2) . . . . ?
C27 Ir1 C31 N5 -25.14(19) . . . . ?
C27 Ir1 C31 N6 142.2(2) . . . . ?
C27 Ir1 C1 C6 83.33(18) . . . . ?
C27 Ir1 C1 C2 -98.6(2) . . . . ?
C27 Ir1 C14 C15 114.9(9) . . . . ?
C27 Ir1 C14 C19 -58.0(10) . . . . ?
C27 N4 C30 N5 -53.0(3) . . . . ?
C27 N4 C29 C28 -1.5(3) . . . . ?
C22 C21 C26 N2 -179.9(2) . . . . ?
C22 C21 C26 C25 1.8(4) . . . . ?
C15 C14 C19 C20 174.1(2) . . . . ?
C15 C14 C19 C18 -1.5(3) . . . . ?
C15 C16 C17 C18 -2.6(4) . . . . ?
C13 N1 C7 S1 -5.7(3) . . . . ?
C13 N1 C7 C6 169.9(2) . . . . ?
C13 C8 C9 C10 2.9(4) . . . . ?
C13 C12 C11 C10 0.6(4) . . . . ?
C16 C17 C18 C19 1.5(4) . . . . ?
C40 C39 C38 N3 -67.5(3) . . . . ?
C20 S2 C21 C22 -178.5(2) . . . . ?
C20 S2 C21 C26 0.58(18) . . . . ?
C20 N2 C26 C25 175.6(2) . . . . ?
C20 N2 C26 C21 -2.5(3) . . . . ?
C20 C19 C18 C17 -174.6(2) . . . . ?
C8 S1 C7 C6 -171.9(2) . . . . ?
C8 S1 C7 N1 3.36(19) . . . . ?
C8 C13 C12 C11 2.4(3) . . . . ?
C8 C9 C10 C11 0.3(4) . . . . ?
C5 C6 C1 Ir1 -178.88(19) . . . . ?
C5 C6 C1 C2 2.7(3) . . . . ?
C5 C6 C7 S1 0.3(3) . . . . ?
C5 C6 C7 N1 -174.8(2) . . . . ?
C21 S2 C20 N2 -2.09(19) . . . . ?
C21 S2 C20 C19 170.7(2) . . . . ?
C21 C22 C23 C24 -0.2(4) . . . . ?
C30 N5 C31 Ir1 -14.2(3) . . . . ?
C30 N5 C31 N6 175.1(2) . . . . ?
C30 N5 C32 C33 -175.1(2) . . . . ?
C30 N4 C27 Ir1 3.1(3) . . . . ?
C30 N4 C27 N3 178.7(2) . . . . ?
C30 N4 C29 C28 -178.3(2) . . . . ?
C19 C14 C15 C16 0.4(3) . . . . ?
C2 C3 C4 C5 2.0(4) . . . . ?
C33 N6 C34 C35 -87.5(3) . . . . ?
C26 N2 C20 S2 3.0(2) . . . . ?
C26 N2 C20 C19 -170.4(2) . . . . ?
C26 C25 C24 C23 0.6(4) . . . . ?
C9 C10 C11 C12 -2.1(4) . . . . ?
C12 C13 C8 S1 173.21(18) . . . . ?
C12 C13 C8 C9 -4.3(4) . . . . ?
N3 C28 C29 N4 0.5(3) . . . . ?
C29 N4 C27 Ir1 -173.75(17) . . . . ?
C29 N4 C27 N3 1.9(3) . . . . ?
C29 N4 C30 N5 123.4(2) . . . . ?
C29 C28 N3 C38 176.9(2) . . . . ?
C29 C28 N3 C27 0.7(3) . . . . ?
C32 N5 C31 Ir1 169.39(16) . . . . ?
C32 N5 C31 N6 -1.3(2) . . . . ?
C32 N5 C30 N4 -124.3(2) . . . . ?
C24 C25 C26 N2 -179.6(2) . . . . ?
C24 C25 C26 C21 -1.6(3) . . . . ?
C23 C22 C21 S2 178.08(19) . . . . ?
C23 C22 C21 C26 -0.9(4) . . . . ?
C34 N6 C33 C32 172.1(2) . . . . ?
C34 C35 C36 C37 -68.7(3) . . . . ?

_olex2_date_sample_data_collection 23/05/2014
_olex2_date_sample_submission    13/05/2014
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_david160_0m-p-1
_audit_block_doi                 10.5517/cc1jyfyv
_database_code_depnum_ccdc_archive 'CCDC 1428478'
_audit_update_record             
;
2015-09-29 deposited with the CCDC.
2016-01-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_david160_0m-p-1     
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The reflections that lower than resolution value of 1.05 in crystallography measurements could not be detected.
;
_vrf_DIFMX01_david160_0m-p-1     
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*1.00
RESPONSE: The highest residue value is about 9.71 around one of Ir metal atoms.
;
_vrf_RFACG01_david160_0m-p-1     
;
PROBLEM: The value of the R factor is > 0.15
RESPONSE: The overall quality of the data may be poor due to the crystal quality
;
_vrf_RFACR01_david160_0m-p-1     
;
PROBLEM: The value of the weighted R factor is > 0.35
RESPONSE: The overall quality of the data may be poor due to the crystal quality
;
_vrf_PLAT082_david160_0m-p-1     
;
PROBLEM: High R1 Value ..................................       0.17 Report
RESPONSE: The overall quality of the data may be poor due to the crystal quality
;
_vrf_PLAT084_david160_0m-p-1     
;
PROBLEM: High wR2 Value (i.e. &gt; 0.25) ...................       0.44 Report
RESPONSE: The overall quality of the data may be poor due to the crystal quality
;
_vrf_PLAT097_david160_0m-p-1     
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       9.71 eA-3
RESPONSE: This residue is at the side of one of Ir atoms
;
_vrf_PLAT201_david160_0m-p-1     
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          1 Report
RESPONSE: ISOR restraint was applied to atomes, diorder modelling was not applied to the structures due to many atoms should be applied.
;

# Added during the CSD deposition process: Tuesday 29th of September 2015 11:02:38 AM
# end Validation Reply Form

_audit_creation_date             2015-06-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        '[cis-(Hbta)2Ir(dib)]OTf'
_chemical_formula_moiety         'C41 H40 Ir N6 S2, C F3 O3 S'
_chemical_formula_sum            'C42 H40 F3 Ir N6 O3 S3'
_chemical_formula_weight         1022.18
_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 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   15.8141(6)
_cell_length_b                   16.3895(6)
_cell_length_c                   18.8888(7)
_cell_angle_alpha                67.0480(19)
_cell_angle_beta                 67.5521(17)
_cell_angle_gamma                82.559(2)
_cell_volume                     4165.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9191
_cell_measurement_temperature    100
_cell_measurement_theta_max      54.10
_cell_measurement_theta_min      3.02
_exptl_absorpt_coefficient_mu    8.120
_exptl_absorpt_correction_T_max  0.7507
_exptl_absorpt_correction_T_min  0.5780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1064 before and 0.0799 after correction.
The Ratio of minimum to maximum transmission is 0.7699.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2040
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CHCl3/Et2O'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_unetI/netI     0.0759
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            50514
_diffrn_reflns_theta_full        54.43
_diffrn_reflns_theta_max         54.43
_diffrn_reflns_theta_min         2.73
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                6324
_reflns_number_total             10044
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         9.706
_refine_diff_density_min         -4.684
_refine_diff_density_rms         0.274
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     996
_refine_ls_number_reflns         10044
_refine_ls_number_restraints     828
_refine_ls_R_factor_all          0.2365
_refine_ls_R_factor_gt           0.1713
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1623P)²+353.9409P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3922
_refine_ls_wR_factor_ref         0.4436
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S6-O6 = S6-O5 = S6-O4
 1.4 with sigma of 0.02
 F5-C84 = F4-C84 = F6-C84
 1.33 with sigma of 0.02
 C78-C77 = C76-C75 = C77-C76 = C82-C81 = C80-C79 = C81-C80
 1.53 with sigma of 0.02
 F4-F5
 1.96 with sigma of 0.04
 F5-F6
 1.96 with sigma of 0.04
 F4-F6
 1.96 with sigma of 0.04
 O5-O4
 2.45 with sigma of 0.04
 O5-O6
 2.45 with sigma of 0.04
 O4-O6
 2.45 with sigma of 0.04
 C84-O6
 2.44 with sigma of 0.04
 C84-O5
 2.44 with sigma of 0.04
 C84-O4
 2.44 with sigma of 0.04
 F6-S6
 2.6 with sigma of 0.04
 F5-S6
 2.6 with sigma of 0.04
 F4-S6
 2.6 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(F4) \\sim
Ueq, Uanis(S6) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O6)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C38(H38A,H38B), C71(H71A,H71B), C80(H80A,H80B), C79(H79A,
 H79B), C81(H81A,H81B), C39(H39A,H39B), C34(H34A,H34B), C35(H35A,H35B),
 C36(H36A,H36B), C75(H75A,H75B), C40(H40A,H40B), C76(H76A,H76B), C77(H77A,H77B)
4.b Aromatic/amide H refined with riding coordinates:
 C33(H33), C9(H9), C10(H10), C11(H11), C12(H12), C32(H32), C25(H25), C24(H24),
 C23(H23), C22(H22), C15(H15), C16(H16), C17(H17), C18(H18), C28(H28), C29(H29),
  C74(H74), C73(H73), C52(H52), C43(H43), C53(H53), C50(H50), C70(H70),
 C51(H51), C44(H44), C45(H45), C69(H69), C59(H59), C3(H3), C2(H2), C5(H5),
 C4(H4), C56(H56), C63(H63), C64(H64), C57(H57), C66(H66), C65(H65), C58(H58),
 C46(H46)
4.c Fitted hexagon refined as free rotating group:
 C9(C10,C11,C12,C13,C8), C21(C26,C25,C24,C23,C22), C15(C16,C17,C18,C19,C14),
 C3(C2,C1,C6,C5,C4)
4.d Idealised Me refined as rotating group:
 C82(H82A,H82B,H82C), C37(H37A,H37B,H37C), C41(H41A,H41B,H41C), C78(H78A,H78B,
 H78C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ir1 Ir 0.69743(11) 0.26850(12) 0.10194(9) 0.0829(7) Uani 1 d . . . U
S2 S 0.6179(7) 0.3484(7) -0.1258(6) 0.089(3) Uani 1 d . . . U
S1 S 1.0065(8) 0.2875(8) 0.0183(7) 0.114(3) Uani 1 d . . . U
N2 N 0.699(2) 0.330(2) -0.0248(18) 0.085(5) Uani 1 d . . . U
N3 N 0.7205(19) 0.153(2) 0.2659(16) 0.076(5) Uani 1 d . . . U
C31 C 0.671(2) 0.208(2) 0.2234(19) 0.067(5) Uani 1 d . . . U
N5 N 0.555(2) 0.361(2) 0.2028(17) 0.082(5) Uani 1 d . . . U
C30 C 0.521(2) 0.275(2) 0.264(2) 0.080(6) Uani 1 d . . . U
H30A H 0.4894 0.2470 0.2436 0.096 Uiso 1 calc . . R .
H30B H 0.4772 0.2810 0.3139 0.096 Uiso 1 calc . . R .
N4 N 0.5959(19) 0.2201(19) 0.2812(16) 0.073(5) Uani 1 d . . . U
C33 C 0.674(2) 0.130(2) 0.351(2) 0.077(6) Uani 1 d . . . U
H33 H 0.6952 0.0922 0.3925 0.092 Uiso 1 calc . . R .
N6 N 0.630(2) 0.464(2) 0.0956(18) 0.087(5) Uani 1 d . . . U
C20 C 0.624(3) 0.305(2) -0.025(2) 0.078(5) Uani 1 d . . . U
C7 C 0.901(3) 0.261(3) 0.037(2) 0.094(5) Uani 1 d . . . U
C27 C 0.625(3) 0.373(3) 0.130(2) 0.083(6) Uani 1 d . . . U
C9 C 0.9344(12) 0.1414(17) -0.0170(14) 0.087(6) Uani 1 d . . . U
H9 H 0.9963 0.1568 -0.0397 0.104 Uiso 1 calc . . R .
C10 C 0.9054(14) 0.0685(16) -0.0228(13) 0.088(6) Uani 1 d . . G U
H10 H 0.9479 0.0352 -0.0494 0.105 Uiso 1 calc . . R .
C11 C 0.8129(16) 0.0454(13) 0.0113(14) 0.079(6) Uani 1 d . . G U
H11 H 0.7935 -0.0034 0.0074 0.094 Uiso 1 calc . . R .
C12 C 0.7494(12) 0.0952(16) 0.0512(13) 0.074(6) Uani 1 d . . G U
H12 H 0.6875 0.0798 0.0739 0.089 Uiso 1 calc . . R .
C13 C 0.7784(15) 0.1681(15) 0.0570(14) 0.085(6) Uani 1 d . . G U
C8 C 0.8709(17) 0.1912(14) 0.0229(15) 0.087(5) Uani 1 d . . G U
C32 C 0.596(3) 0.170(2) 0.363(2) 0.079(6) Uani 1 d . . . U
H32 H 0.5509 0.1670 0.4130 0.095 Uiso 1 calc . . R .
C21 C 0.5608(14) 0.2433(13) 0.0423(11) 0.077(5) Uani 1 d . . . U
C26 C 0.5831(13) 0.2051(15) 0.1126(14) 0.074(6) Uani 1 d . . G U
C25 C 0.5317(15) 0.1334(15) 0.1789(11) 0.078(6) Uani 1 d . . G U
H25 H 0.5467 0.1078 0.2260 0.093 Uiso 1 calc . . R .
C24 C 0.4580(15) 0.0999(13) 0.1749(12) 0.087(6) Uani 1 d . . G U
H24 H 0.4236 0.0519 0.2193 0.105 Uiso 1 calc . . R .
C23 C 0.4356(13) 0.1381(15) 0.1047(14) 0.080(6) Uani 1 d . . G U
H23 H 0.3863 0.1157 0.1020 0.097 Uiso 1 calc . . R .
C22 C 0.4870(15) 0.2098(15) 0.0384(11) 0.075(6) Uani 1 d . . G U
H22 H 0.4721 0.2354 -0.0087 0.090 Uiso 1 calc . . R .
C15 C 0.8370(17) 0.4210(18) -0.1168(13) 0.099(7) Uani 1 d . . . U
H15 H 0.8603 0.4087 -0.0754 0.119 Uiso 1 calc . . R .
C16 C 0.8876(14) 0.4736(18) -0.1977(16) 0.104(7) Uani 1 d . . G U
H16 H 0.9447 0.4963 -0.2103 0.125 Uiso 1 calc . . R .
C17 C 0.8528(17) 0.4920(17) -0.2595(11) 0.106(7) Uani 1 d . . G U
H17 H 0.8867 0.5272 -0.3136 0.127 Uiso 1 calc . . R .
C18 C 0.7675(18) 0.4580(18) -0.2406(13) 0.102(7) Uani 1 d . . G U
H18 H 0.7442 0.4704 -0.2820 0.122 Uiso 1 calc . . R .
C19 C 0.7169(14) 0.4055(18) -0.1598(15) 0.087(5) Uani 1 d . . G U
C14 C 0.7517(16) 0.3870(17) -0.0979(11) 0.090(5) Uani 1 d . . G U
C28 C 0.564(3) 0.505(3) 0.146(2) 0.090(6) Uani 1 d . . . U
H28 H 0.5558 0.5650 0.1343 0.108 Uiso 1 calc . . R .
C29 C 0.519(3) 0.442(3) 0.211(2) 0.088(6) Uani 1 d . . . U
H29 H 0.4701 0.4477 0.2553 0.106 Uiso 1 calc . . R .
C38 C 0.806(3) 0.105(3) 0.239(2) 0.090(6) Uani 1 d . . . U
H38A H 0.8457 0.1077 0.2660 0.108 Uiso 1 calc . . R .
H38B H 0.8371 0.1344 0.1798 0.108 Uiso 1 calc . . R .
Ir2 Ir 0.74916(11) 0.18968(12) -0.37051(10) 0.0811(6) Uani 1 d . . . U
S4 S 0.8280(11) -0.0778(8) -0.3922(6) 0.123(4) Uani 1 d . . . U
S3 S 1.0257(10) 0.3331(13) -0.4778(9) 0.154(5) Uani 1 d . . . U
N9 N 0.7229(17) 0.0681(19) -0.1815(15) 0.069(5) Uani 1 d . . . U
N11 N 0.587(2) 0.279(2) -0.2880(18) 0.085(5) Uani 1 d . . . U
C74 C 0.662(2) 0.052(2) -0.1039(19) 0.070(5) Uani 1 d . . . U
H74 H 0.6697 0.0168 -0.0547 0.083 Uiso 1 calc . . R .
C71 C 0.543(2) 0.199(2) -0.229(2) 0.076(6) Uani 1 d . . . U
H71A H 0.5187 0.1713 -0.2539 0.091 Uiso 1 calc . . R .
H71B H 0.4924 0.2110 -0.1850 0.091 Uiso 1 calc . . R .
C68 C 0.669(3) 0.288(3) -0.351(2) 0.089(5) Uani 1 d . . . U
C55 C 0.655(3) 0.126(3) -0.382(2) 0.099(6) Uani 1 d . . . U
N7 N 0.863(2) 0.257(3) -0.384(2) 0.130(7) Uani 1 d . . . U
N8 N 0.824(3) 0.078(2) -0.3835(17) 0.107(6) Uani 1 d . . . U
N10 N 0.6063(18) 0.1401(18) -0.1944(15) 0.070(5) Uani 1 d . . . U
C73 C 0.586(2) 0.097(2) -0.1127(19) 0.069(5) Uani 1 d . . . U
H73 H 0.5311 0.0979 -0.0708 0.083 Uiso 1 calc . . R .
C54 C 0.812(3) 0.245(4) -0.497(3) 0.115(7) Uani 1 d . . . U
C72 C 0.695(2) 0.129(2) -0.2400(18) 0.066(5) Uani 1 d . . . U
C80 C 0.8162(17) -0.0662(19) -0.1817(18) 0.070(6) Uani 1 d . . D U
H80A H 0.8001 -0.0714 -0.2245 0.083 Uiso 1 calc . . R .
H80B H 0.7712 -0.0995 -0.1286 0.083 Uiso 1 calc . . R .
C52 C 0.838(3) 0.277(3) -0.645(2) 0.111(7) Uani 1 d . . . U
H52 H 0.8158 0.2794 -0.6848 0.133 Uiso 1 calc . . R .
C43 C 0.852(3) 0.250(4) -0.248(3) 0.127(7) Uani 1 d . . . U
H43 H 0.7922 0.2284 -0.2204 0.153 Uiso 1 calc . . R .
C79 C 0.817(2) 0.0308(19) -0.1927(19) 0.071(6) Uani 1 d . . D U
H79A H 0.8382 0.0361 -0.1526 0.085 Uiso 1 calc . . R .
H79B H 0.8595 0.0644 -0.2474 0.085 Uiso 1 calc . . R .
C53 C 0.784(3) 0.241(3) -0.564(2) 0.109(7) Uani 1 d . . . U
H53 H 0.7292 0.2137 -0.5491 0.131 Uiso 1 calc . . R .
C67 C 0.917(4) 0.038(3) -0.390(2) 0.112(6) Uani 1 d . . . U
C50 C 0.959(3) 0.315(3) -0.612(2) 0.120(7) Uani 1 d . . . U
H50 H 1.0162 0.3398 -0.6276 0.144 Uiso 1 calc . . R .
C49 C 0.898(3) 0.281(4) -0.526(3) 0.124(7) Uani 1 d . . . U
C61 C 0.778(4) 0.019(3) -0.385(2) 0.109(6) Uani 1 d . . . U
C42 C 0.899(3) 0.267(4) -0.332(3) 0.132(6) Uani 1 d . . . U
C70 C 0.550(3) 0.361(3) -0.291(2) 0.094(7) Uani 1 d . . . U
H70 H 0.4938 0.3716 -0.2546 0.113 Uiso 1 calc . . R .
C81 C 0.9112(17) -0.103(2) -0.1871(19) 0.075(6) Uani 1 d . . D U
H81A H 0.9571 -0.0664 -0.2380 0.090 Uiso 1 calc . . R .
H81B H 0.9249 -0.1036 -0.1411 0.090 Uiso 1 calc . . R .
C51 C 0.926(3) 0.310(3) -0.670(3) 0.118(8) Uani 1 d . . . U
H51 H 0.9635 0.3280 -0.7250 0.142 Uiso 1 calc . . R .
C44 C 0.901(3) 0.268(4) -0.205(3) 0.134(8) Uani 1 d . . . U
H44 H 0.8734 0.2571 -0.1493 0.161 Uiso 1 calc . . R .
C47 C 0.991(3) 0.309(4) -0.374(3) 0.144(6) Uani 1 d . . . U
C48 C 0.925(3) 0.284(4) -0.461(3) 0.135(6) Uani 1 d . . . U
C62 C 0.928(4) -0.042(3) -0.394(2) 0.117(6) Uani 1 d . . . U
C45 C 0.991(3) 0.301(4) -0.248(3) 0.141(8) Uani 1 d . . . U
H45 H 1.0220 0.3097 -0.2184 0.169 Uiso 1 calc . . R .
C69 C 0.610(3) 0.423(3) -0.356(3) 0.105(7) Uani 1 d . . . U
H69 H 0.6037 0.4843 -0.3705 0.126 Uiso 1 calc . . R .
C82 C 0.912(2) -0.197(2) -0.185(2) 0.087(9) Uani 1 d . . D U
H82A H 0.8948 -0.1960 -0.2288 0.130 Uiso 1 calc . . GR .
H82B H 0.8691 -0.2335 -0.1330 0.130 Uiso 1 calc . . GR .
H82C H 0.9722 -0.2201 -0.1918 0.130 Uiso 1 calc . . GR .
S5 S 0.6968(7) -0.2397(9) 0.0698(6) 0.093(3) Uani 1 d . . . U
O2 O 0.6183(17) -0.295(2) 0.1150(16) 0.104(7) Uani 1 d . . . U
F2 F 0.6770(18) -0.2278(19) 0.2083(15) 0.125(7) Uani 1 d . . . U
C83 C 0.736(3) -0.243(4) 0.146(3) 0.115(6) Uani 1 d . . . U
O1 O 0.7669(18) -0.265(2) 0.0112(17) 0.120(8) Uani 1 d . . . U
O3 O 0.666(2) -0.148(2) 0.0472(18) 0.128(9) Uani 1 d . . . U
F3 F 0.812(2) -0.189(2) 0.1123(19) 0.153(8) Uani 1 d . . . U
F1 F 0.7778(19) -0.314(2) 0.1733(18) 0.149(8) Uani 1 d . . . U
C59 C 0.637(3) -0.004(3) -0.405(2) 0.106(7) Uani 1 d . . . U
H59 H 0.6565 -0.0579 -0.4103 0.127 Uiso 1 calc . . R .
C60 C 0.688(4) 0.044(3) -0.392(2) 0.106(6) Uani 1 d . . . U
C3 C 0.8733(18) 0.4740(16) 0.1476(15) 0.099(7) Uani 1 d . . . U
H3 H 0.8422 0.5114 0.1753 0.118 Uiso 1 calc . . R .
C2 C 0.8247(13) 0.4191(18) 0.1353(15) 0.093(6) Uani 1 d . . G U
H2 H 0.7611 0.4198 0.1546 0.112 Uiso 1 calc . . R .
C1 C 0.8712(18) 0.3632(16) 0.0940(16) 0.098(6) Uani 1 d . . G U
C6 C 0.9663(18) 0.3622(17) 0.0651(16) 0.105(6) Uani 1 d . . G U
C5 C 1.0148(13) 0.4171(19) 0.0775(16) 0.108(7) Uani 1 d . . G U
H5 H 1.0784 0.4164 0.0581 0.129 Uiso 1 calc . . R .
C4 C 0.9683(18) 0.4730(17) 0.1187(17) 0.108(7) Uani 1 d . . G U
H4 H 1.0008 0.5097 0.1270 0.129 Uiso 1 calc . . R .
C56 C 0.575(3) 0.166(3) -0.403(2) 0.107(7) Uani 1 d . . . U
H56 H 0.5610 0.2245 -0.4097 0.128 Uiso 1 calc . . R .
C63 C 1.010(4) -0.086(3) -0.404(2) 0.121(7) Uani 1 d . . . U
H63 H 1.0192 -0.1416 -0.4080 0.146 Uiso 1 calc . . R .
C64 C 1.076(4) -0.035(3) -0.407(2) 0.124(8) Uani 1 d . . . U
H64 H 1.1328 -0.0619 -0.4106 0.149 Uiso 1 calc . . R .
C57 C 0.521(4) 0.116(3) -0.413(2) 0.115(7) Uani 1 d . . . U
H57 H 0.4658 0.1379 -0.4203 0.138 Uiso 1 calc . . R .
C66 C 0.985(4) 0.088(3) -0.393(2) 0.116(7) Uani 1 d . . . U
H66 H 0.9766 0.1430 -0.3889 0.140 Uiso 1 calc . . R .
C65 C 1.071(4) 0.040(3) -0.405(2) 0.122(8) Uani 1 d . . . U
H65 H 1.1232 0.0671 -0.4109 0.146 Uiso 1 calc . . R .
C39 C 0.786(3) 0.009(3) 0.258(3) 0.101(7) Uani 1 d . . . U
H39A H 0.7663 -0.0243 0.3172 0.121 Uiso 1 calc . . R .
H39B H 0.7386 0.0047 0.2393 0.121 Uiso 1 calc . . R .
C58 C 0.549(4) 0.031(3) -0.412(2) 0.116(7) Uani 1 d . . . U
H58 H 0.5114 -0.0045 -0.4165 0.139 Uiso 1 calc . . R .
C46 C 1.031(3) 0.318(4) -0.324(3) 0.145(8) Uani 1 d . . . U
H46 H 1.0916 0.3389 -0.3478 0.174 Uiso 1 calc . . R .
N12 N 0.679(2) 0.382(2) -0.395(2) 0.108(6) Uani 1 d . . . U
C34 C 0.691(3) 0.519(3) 0.016(2) 0.090(6) Uani 1 d . . . U
H34A H 0.7183 0.5645 0.0223 0.108 Uiso 1 calc . . R .
H34B H 0.7407 0.4833 -0.0054 0.108 Uiso 1 calc . . R .
C35 C 0.648(3) 0.562(3) -0.044(2) 0.098(7) Uani 1 d . . . U
H35A H 0.5921 0.5886 -0.0199 0.118 Uiso 1 calc . . R .
H35B H 0.6331 0.5179 -0.0604 0.118 Uiso 1 calc . . R .
C36 C 0.712(3) 0.634(3) -0.121(2) 0.108(8) Uani 1 d . . . U
H36A H 0.7696 0.6077 -0.1441 0.129 Uiso 1 calc . . R .
H36B H 0.7244 0.6795 -0.1060 0.129 Uiso 1 calc . . R .
C75 C 0.751(3) 0.434(3) -0.488(3) 0.130(8) Uani 1 d . . D U
H75A H 0.7758 0.4879 -0.4928 0.156 Uiso 1 calc . . R .
H75B H 0.8009 0.3967 -0.5055 0.156 Uiso 1 calc . . R .
C37 C 0.666(3) 0.676(3) -0.188(3) 0.120(11) Uani 1 d . . . U
H37A H 0.7127 0.7054 -0.2411 0.180 Uiso 1 calc . . GR .
H37B H 0.6218 0.7177 -0.1736 0.180 Uiso 1 calc . . GR .
H37C H 0.6373 0.6299 -0.1912 0.180 Uiso 1 calc . . GR .
C40 C 0.872(3) -0.029(3) 0.216(3) 0.115(9) Uani 1 d . . . U
H40A H 0.8946 0.0084 0.1573 0.137 Uiso 1 calc . . R .
H40B H 0.9175 -0.0289 0.2381 0.137 Uiso 1 calc . . R .
C41 C 0.855(4) -0.119(4) 0.226(3) 0.151(15) Uani 1 d . . . U
H41A H 0.8921 -0.1288 0.1760 0.227 Uiso 1 calc . . GR .
H41B H 0.7916 -0.1268 0.2363 0.227 Uiso 1 calc . . GR .
H41C H 0.8706 -0.1604 0.2710 0.227 Uiso 1 calc . . GR .
S6 S 0.316(2) 0.297(2) 0.458(2) 0.365(14) Uani 1 d . . D U
O5 O 0.381(4) 0.364(4) 0.395(3) 0.350(18) Uani 1 d . . D U
O6 O 0.225(3) 0.323(5) 0.470(4) 0.384(19) Uani 1 d . . D U
O4 O 0.336(5) 0.207(3) 0.466(4) 0.369(19) Uani 1 d . . D U
C76 C 0.688(3) 0.455(4) -0.539(2) 0.157(10) Uani 1 d . . D U
H76A H 0.6524 0.4022 -0.5203 0.188 Uiso 1 calc . . R .
H76B H 0.6462 0.5003 -0.5256 0.188 Uiso 1 calc . . R .
C77 C 0.736(4) 0.487(4) -0.633(3) 0.171(12) Uani 1 d . . D U
H77A H 0.7875 0.4494 -0.6470 0.205 Uiso 1 calc . . R .
H77B H 0.7598 0.5473 -0.6545 0.205 Uiso 1 calc . . R .
C78 C 0.666(4) 0.483(4) -0.669(4) 0.191(18) Uani 1 d . . D U
H78A H 0.6724 0.5351 -0.7177 0.286 Uiso 1 calc . . GR .
H78B H 0.6052 0.4801 -0.6291 0.286 Uiso 1 calc . . GR .
H78C H 0.6756 0.4313 -0.6831 0.286 Uiso 1 calc . . GR .
C84 C 0.329(3) 0.294(3) 0.543(2) 0.379(15) Uani 1 d . . D U
F5 F 0.319(5) 0.218(3) 0.606(3) 0.397(17) Uani 1 d . . D U
F4 F 0.411(3) 0.316(5) 0.537(4) 0.397(17) Uani 1 d . . D U
F6 F 0.278(4) 0.343(4) 0.584(4) 0.399(17) Uani 1 d . . D U
N1 N 0.829(2) 0.304(2) 0.077(2) 0.097(5) Uiso 1 d . . . 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 N2 2.20(3) . ?
Ir1 C31 2.00(3) . ?
Ir1 C27 2.06(4) . ?
Ir1 C13 2.187(18) . ?
Ir1 C26 2.106(16) . ?
Ir1 N1 2.05(3) . ?
S2 C20 1.79(3) . ?
S2 C19 1.70(2) . ?
S1 C7 1.65(4) . ?
S1 C6 1.70(3) . ?
N2 C20 1.30(4) . ?
N2 C14 1.34(3) . ?
N3 C31 1.34(4) . ?
N3 C33 1.41(4) . ?
N3 C38 1.49(4) . ?
C31 N4 1.33(4) . ?
N5 C30 1.44(4) . ?
N5 C27 1.36(4) . ?
N5 C29 1.40(4) . ?
C30 N4 1.46(4) . ?
N4 C32 1.44(4) . ?
C33 C32 1.30(5) . ?
N6 C27 1.38(5) . ?
N6 C28 1.41(4) . ?
N6 C34 1.45(5) . ?
C20 C21 1.39(4) . ?
C7 C8 1.44(5) . ?
C7 N1 1.37(5) . ?
C9 C10 1.3900 . ?
C9 C8 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C13 C8 1.3900 . ?
C21 C26 1.3900 . ?
C21 C22 1.3900 . ?
C26 C25 1.3900 . ?
C25 C24 1.3900 . ?
C24 C23 1.3900 . ?
C23 C22 1.3900 . ?
C15 C16 1.3900 . ?
C15 C14 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C19 C14 1.3900 . ?
C28 C29 1.27(5) . ?
C38 C39 1.52(5) . ?
Ir2 C68 1.97(4) . ?
Ir2 C55 2.05(4) . ?
Ir2 N7 2.11(4) . ?
Ir2 N8 2.10(4) . ?
Ir2 C54 2.05(4) . ?
Ir2 C72 2.12(3) . ?
S4 C61 1.71(5) . ?
S4 C62 1.75(6) . ?
S3 C47 1.71(5) . ?
S3 C48 1.74(5) . ?
N9 C74 1.36(4) . ?
N9 C72 1.35(4) . ?
N9 C79 1.51(4) . ?
N11 C71 1.39(4) . ?
N11 C68 1.37(4) . ?
N11 C70 1.39(5) . ?
C74 C73 1.35(4) . ?
C71 N10 1.46(4) . ?
C68 N12 1.44(5) . ?
C55 C60 1.44(6) . ?
C55 C56 1.47(6) . ?
N7 C42 1.38(5) . ?
N7 C48 1.34(5) . ?
N8 C67 1.50(6) . ?
N8 C61 1.29(5) . ?
N10 C73 1.35(4) . ?
N10 C72 1.37(4) . ?
C54 C53 1.51(5) . ?
C54 C49 1.37(6) . ?
C80 C79 1.523(19) . ?
C80 C81 1.525(18) . ?
C52 C53 1.36(5) . ?
C52 C51 1.39(6) . ?
C43 C42 1.41(6) . ?
C43 C44 1.43(6) . ?
C67 C62 1.34(6) . ?
C67 C66 1.40(6) . ?
C50 C49 1.45(6) . ?
C50 C51 1.42(6) . ?
C49 C48 1.47(6) . ?
C61 C60 1.46(6) . ?
C42 C47 1.47(6) . ?
C70 C69 1.35(5) . ?
C81 C82 1.519(19) . ?
C44 C45 1.39(6) . ?
C47 C46 1.39(6) . ?
C62 C63 1.37(6) . ?
C45 C46 1.26(6) . ?
C69 N12 1.34(5) . ?
S5 O2 1.41(3) . ?
S5 C83 1.76(5) . ?
S5 O1 1.39(3) . ?
S5 O3 1.46(3) . ?
F2 C83 1.29(5) . ?
C83 F3 1.37(5) . ?
C83 F1 1.29(5) . ?
C59 C60 1.35(6) . ?
C59 C58 1.46(6) . ?
C3 C2 1.3900 . ?
C3 C4 1.3900 . ?
C2 C1 1.3900 . ?
C1 C6 1.3900 . ?
C1 N1 1.45(4) . ?
C6 C5 1.3900 . ?
C5 C4 1.3900 . ?
C56 C57 1.36(6) . ?
C63 C64 1.40(7) . ?
C64 C65 1.24(6) . ?
C57 C58 1.41(6) . ?
C66 C65 1.46(6) . ?
C39 C40 1.47(5) . ?
N12 C75 1.63(5) . ?
C34 C35 1.44(5) . ?
C35 C36 1.54(5) . ?
C36 C37 1.57(5) . ?
C75 C76 1.54(2) . ?
C40 C41 1.46(6) . ?
S6 O5 1.416(19) . ?
S6 O6 1.414(19) . ?
S6 O4 1.429(18) . ?
S6 C84 1.67(3) . ?
C76 C77 1.54(2) . ?
C77 C78 1.54(2) . ?
C84 F5 1.33(2) . ?
C84 F4 1.33(2) . ?
C84 F6 1.32(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
C31 Ir1 N2 169.1(12) . . ?
C31 Ir1 C27 86.0(14) . . ?
C31 Ir1 C13 100.8(11) . . ?
C31 Ir1 C26 91.3(11) . . ?
C31 Ir1 N1 93.2(13) . . ?
C27 Ir1 N2 90.6(13) . . ?
C27 Ir1 C13 173.1(12) . . ?
C27 Ir1 C26 94.8(12) . . ?
C13 Ir1 N2 82.8(10) . . ?
C26 Ir1 N2 78.7(10) . . ?
C26 Ir1 C13 85.8(9) . . ?
N1 Ir1 N2 97.7(12) . . ?
N1 Ir1 C27 101.7(14) . . ?
N1 Ir1 C13 77.4(11) . . ?
N1 Ir1 C26 163.2(11) . . ?
C19 S2 C20 87.8(15) . . ?
C7 S1 C6 90.2(19) . . ?
C20 N2 Ir1 108(2) . . ?
C20 N2 C14 114(3) . . ?
C14 N2 Ir1 138(2) . . ?
C31 N3 C33 111(3) . . ?
C31 N3 C38 131(3) . . ?
C33 N3 C38 117(3) . . ?
N3 C31 Ir1 132(2) . . ?
N4 C31 Ir1 124(2) . . ?
N4 C31 N3 104(3) . . ?
C27 N5 C30 122(3) . . ?
C27 N5 C29 113(3) . . ?
C29 N5 C30 125(3) . . ?
N5 C30 N4 110(3) . . ?
C31 N4 C30 124(3) . . ?
C31 N4 C32 112(3) . . ?
C32 N4 C30 124(3) . . ?
C32 C33 N3 108(3) . . ?
C27 N6 C28 114(3) . . ?
C27 N6 C34 127(3) . . ?
C28 N6 C34 119(3) . . ?
N2 C20 S2 112(3) . . ?
N2 C20 C21 125(3) . . ?
C21 C20 S2 123(2) . . ?
C8 C7 S1 128(3) . . ?
N1 C7 S1 119(3) . . ?
N1 C7 C8 113(3) . . ?
N5 C27 Ir1 123(3) . . ?
N5 C27 N6 99(3) . . ?
N6 C27 Ir1 138(3) . . ?
C10 C9 C8 120.0 . . ?
C9 C10 C11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C13 C12 C11 120.0 . . ?
C12 C13 Ir1 129.5(13) . . ?
C12 C13 C8 120.0 . . ?
C8 C13 Ir1 110.1(13) . . ?
C9 C8 C7 121(2) . . ?
C13 C8 C7 119(2) . . ?
C13 C8 C9 120.0 . . ?
C33 C32 N4 105(3) . . ?
C20 C21 C26 116(2) . . ?
C20 C21 C22 124(2) . . ?
C26 C21 C22 120.0 . . ?
C21 C26 Ir1 112.0(12) . . ?
C25 C26 Ir1 128.0(12) . . ?
C25 C26 C21 120.0 . . ?
C26 C25 C24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C24 C23 C22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C16 C15 C14 120.0 . . ?
C17 C16 C15 120.0 . . ?
C16 C17 C18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C18 C19 S2 127.2(15) . . ?
C18 C19 C14 120.0 . . ?
C14 C19 S2 112.4(15) . . ?
N2 C14 C15 127(2) . . ?
N2 C14 C19 113(2) . . ?
C19 C14 C15 120.0 . . ?
C29 C28 N6 106(4) . . ?
C28 C29 N5 108(4) . . ?
N3 C38 C39 112(3) . . ?
C68 Ir2 C55 95.4(18) . . ?
C68 Ir2 N7 90.6(17) . . ?
C68 Ir2 N8 174.9(15) . . ?
C68 Ir2 C54 99.5(18) . . ?
C68 Ir2 C72 83.7(14) . . ?
C55 Ir2 N7 167.9(14) . . ?
C55 Ir2 N8 80.9(17) . . ?
C55 Ir2 C54 90.7(16) . . ?
C55 Ir2 C72 92.3(13) . . ?
N7 Ir2 C72 98.8(13) . . ?
N8 Ir2 N7 93.7(17) . . ?
N8 Ir2 C72 92.8(12) . . ?
C54 Ir2 N7 77.9(16) . . ?
C54 Ir2 N8 84.2(17) . . ?
C54 Ir2 C72 175.3(16) . . ?
C61 S4 C62 89(3) . . ?
C47 S3 C48 89(2) . . ?
C74 N9 C79 119(3) . . ?
C72 N9 C74 113(3) . . ?
C72 N9 C79 127(3) . . ?
C68 N11 C71 126(3) . . ?
C68 N11 C70 111(3) . . ?
C70 N11 C71 123(3) . . ?
C73 C74 N9 106(3) . . ?
N11 C71 N10 111(3) . . ?
N11 C68 Ir2 126(3) . . ?
N11 C68 N12 103(3) . . ?
N12 C68 Ir2 132(3) . . ?
C60 C55 Ir2 112(3) . . ?
C60 C55 C56 119(4) . . ?
C56 C55 Ir2 127(3) . . ?
C42 N7 Ir2 136(3) . . ?
C48 N7 Ir2 113(3) . . ?
C48 N7 C42 109(4) . . ?
C67 N8 Ir2 141(3) . . ?
C61 N8 Ir2 114(4) . . ?
C61 N8 C67 105(4) . . ?
C73 N10 C71 123(3) . . ?
C73 N10 C72 113(3) . . ?
C72 N10 C71 124(3) . . ?
N10 C73 C74 106(3) . . ?
C53 C54 Ir2 130(3) . . ?
C49 C54 Ir2 116(3) . . ?
C49 C54 C53 113(4) . . ?
N9 C72 Ir2 136(2) . . ?
N9 C72 N10 101(3) . . ?
N10 C72 Ir2 122(2) . . ?
C79 C80 C81 109(2) . . ?
C53 C52 C51 121(4) . . ?
C42 C43 C44 117(4) . . ?
N9 C79 C80 110(2) . . ?
C52 C53 C54 122(4) . . ?
C62 C67 N8 116(5) . . ?
C62 C67 C66 125(6) . . ?
C66 C67 N8 119(4) . . ?
C51 C50 C49 116(4) . . ?
C54 C49 C50 126(4) . . ?
C54 C49 C48 113(4) . . ?
C50 C49 C48 120(4) . . ?
N8 C61 S4 120(4) . . ?
N8 C61 C60 118(4) . . ?
C60 C61 S4 122(4) . . ?
N7 C42 C43 126(4) . . ?
N7 C42 C47 114(4) . . ?
C43 C42 C47 119(4) . . ?
C69 C70 N11 107(3) . . ?
C82 C81 C80 108(2) . . ?
C52 C51 C50 121(4) . . ?
C45 C44 C43 120(4) . . ?
C42 C47 S3 110(4) . . ?
C46 C47 S3 134(4) . . ?
C46 C47 C42 117(4) . . ?
N7 C48 S3 117(4) . . ?
N7 C48 C49 117(4) . . ?
C49 C48 S3 125(4) . . ?
C67 C62 S4 110(5) . . ?
C67 C62 C63 124(6) . . ?
C63 C62 S4 126(4) . . ?
C46 C45 C44 123(5) . . ?
N12 C69 C70 109(4) . . ?
O2 S5 C83 103(2) . . ?
O2 S5 O3 107.6(18) . . ?
O1 S5 O2 116(2) . . ?
O1 S5 C83 109(2) . . ?
O1 S5 O3 119(2) . . ?
O3 S5 C83 99(2) . . ?
F2 C83 S5 116(3) . . ?
F2 C83 F3 110(4) . . ?
F3 C83 S5 111(3) . . ?
F1 C83 S5 114(4) . . ?
F1 C83 F2 108(4) . . ?
F1 C83 F3 95(4) . . ?
C60 C59 C58 119(5) . . ?
C55 C60 C61 115(4) . . ?
C59 C60 C55 119(5) . . ?
C59 C60 C61 126(5) . . ?
C2 C3 C4 120.0 . . ?
C1 C2 C3 120.0 . . ?
C2 C1 C6 120.0 . . ?
C2 C1 N1 125(2) . . ?
C6 C1 N1 115(2) . . ?
C1 C6 S1 111.0(18) . . ?
C5 C6 S1 129.0(18) . . ?
C5 C6 C1 120.0 . . ?
C6 C5 C4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C57 C56 C55 120(5) . . ?
C62 C63 C64 110(5) . . ?
C65 C64 C63 129(6) . . ?
C56 C57 C58 118(5) . . ?
C67 C66 C65 110(5) . . ?
C64 C65 C66 121(6) . . ?
C40 C39 C38 108(4) . . ?
C57 C58 C59 122(5) . . ?
C45 C46 C47 124(5) . . ?
C68 N12 C75 126(3) . . ?
C69 N12 C68 110(3) . . ?
C69 N12 C75 122(4) . . ?
C35 C34 N6 114(3) . . ?
C34 C35 C36 111(3) . . ?
C35 C36 C37 111(4) . . ?
C76 C75 N12 101(3) . . ?
C41 C40 C39 111(4) . . ?
O5 S6 O4 118(3) . . ?
O5 S6 C84 102(2) . . ?
O6 S6 O5 114(3) . . ?
O6 S6 O4 116(3) . . ?
O6 S6 C84 104(3) . . ?
O4 S6 C84 99(2) . . ?
C77 C76 C75 116(4) . . ?
C76 C77 C78 108(5) . . ?
F5 C84 S6 120(3) . . ?
F5 C84 F4 96(3) . . ?
F4 C84 S6 119(3) . . ?
F6 C84 S6 121(3) . . ?
F6 C84 F5 98(3) . . ?
F6 C84 F4 98(3) . . ?
C7 N1 Ir1 119(3) . . ?
C7 N1 C1 105(3) . . ?
C1 N1 Ir1 136(2) . . ?

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

data_mo_chem0033_0mb
_audit_block_doi                 10.5517/cc1jyfzw
_database_code_depnum_ccdc_archive 'CCDC 1428479'
_audit_update_record             
;
2015-09-29 deposited with the CCDC.
2016-01-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_DIFF003_mo_chem0033_0mb     
;
PROBLEM: _diffrn_measurement_device_type is missing
RESPONSE: PHOTON 100 CMOS detector
;

# Added during the CSD deposition process: Tuesday 29th of September 2015 11:02:38 AM
# end Validation Reply Form

_audit_creation_date             2015-01-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.12.26 svn.r3119 for OlexSys, GUI svn.r4975)
;
_chemical_name_common            ?
_chemical_name_systematic        (lpt)2Ir(dib)OTf
_chemical_formula_moiety         'C43 H44 Ir N6 S2, C F3 O3 S'
_chemical_formula_sum            'C44 H44 F3 Ir N6 O3 S3'
_chemical_formula_weight         1050.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   11.6716(7)
_cell_length_b                   12.4594(8)
_cell_length_c                   14.7489(9)
_cell_angle_alpha                74.683(2)
_cell_angle_beta                 86.255(2)
_cell_angle_gamma                83.689(2)
_cell_volume                     2054.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    115
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    3.465
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.0903 before and 0.0367 after correction. The Ratio of minimum to maximum transmission is 0.8067. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.354
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43882
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.56
_diffrn_ambient_temperature      115.04
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7115
_reflns_number_total             7243
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_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    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.00164(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         7243
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0126
_refine_ls_R_factor_gt           0.0123
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0119P)²+1.8364P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0307
_refine_ls_wR_factor_ref         0.0309
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C40(H40A,
 H40B), C41(H41A,H41B), C42(H42A,H42B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C12(H12), C13(H13), C16(H16),
 C17(H17), C18(H18), C19(H19), C22(H22), C26(H26), C27(H27), C30(H30), C31(H31),
  C33(H33), C34(H34)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C28(H28A,H28B,H28C), C39(H39A,H39B,H39C), C43(H43A,H43B,
 H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Ir1 Ir 0.243791(5) 0.090472(5) 0.273901(4) 0.00821(3) Uani 1 d . . .
S1 S 0.13699(4) -0.15451(3) 0.54132(3) 0.01271(9) Uani 1 d . . .
S2 S -0.04432(4) 0.00599(4) 0.12546(3) 0.01485(9) Uani 1 d . . .
S3 S 0.27571(4) 0.58107(4) 0.80496(3) 0.01990(10) Uani 1 d . . .
O1 O 0.17261(15) 0.56689(14) 0.86296(11) 0.0398(4) Uani 1 d . . .
O2 O 0.30577(13) 0.69412(11) 0.77152(11) 0.0298(3) Uani 1 d . . .
O3 O 0.37118(13) 0.49863(12) 0.83669(11) 0.0332(4) Uani 1 d . . .
F1 F 0.23128(13) 0.43887(10) 0.71177(9) 0.0383(3) Uani 1 d . . .
F2 F 0.31922(11) 0.57704(11) 0.62924(8) 0.0363(3) Uani 1 d . . .
F3 F 0.13847(11) 0.60130(12) 0.66610(10) 0.0407(3) Uani 1 d . . .
N1 N 0.17496(12) 0.15567(12) 0.38682(10) 0.0105(3) Uani 1 d . . .
N2 N 0.29068(12) 0.00124(12) 0.17337(9) 0.0113(3) Uani 1 d . . .
N3 N 0.28039(12) 0.29475(12) 0.09606(10) 0.0143(3) Uani 1 d . . .
N4 N 0.38411(12) 0.29369(12) 0.20980(10) 0.0142(3) Uani 1 d . . .
N5 N 0.46883(12) 0.15206(12) 0.33688(10) 0.0138(3) Uani 1 d . . .
N6 N 0.47521(12) -0.02572(12) 0.37586(10) 0.0143(3) Uani 1 d . . .
C1 C 0.15436(14) 0.26644(14) 0.38966(12) 0.0120(3) Uani 1 d . . .
C2 C 0.14551(15) 0.35154(15) 0.30523(13) 0.0158(4) Uani 1 d . . .
H2 H 0.1457 0.3323 0.2470 0.019 Uiso 1 calc . . R
C3 C 0.13666(17) 0.46180(16) 0.30609(14) 0.0231(4) Uani 1 d . . .
H3 H 0.1323 0.5184 0.2485 0.028 Uiso 1 calc . . R
C4 C 0.13395(19) 0.49138(16) 0.39117(15) 0.0279(5) Uani 1 d . . .
H4 H 0.1329 0.5677 0.3911 0.033 Uiso 1 calc . . R
C5 C 0.13278(17) 0.41103(16) 0.47436(14) 0.0228(4) Uani 1 d . . .
H5 H 0.1269 0.4324 0.5319 0.027 Uiso 1 calc . . R
C6 C 0.14029(14) 0.29612(15) 0.47634(13) 0.0147(4) Uani 1 d . . .
C7 C 0.13059(14) 0.21006(15) 0.56184(12) 0.0137(3) Uani 1 d . . .
C8 C 0.13399(14) 0.10323(15) 0.55477(12) 0.0128(3) Uani 1 d . . .
H8 H 0.1199 0.0452 0.6095 0.015 Uiso 1 calc . . R
C9 C 0.15801(13) 0.07677(14) 0.46761(12) 0.0104(3) Uani 1 d . . .
C10 C 0.16618(14) -0.03410(14) 0.45602(11) 0.0110(3) Uani 1 d . . .
C11 C 0.19224(13) -0.05089(14) 0.36829(12) 0.0105(3) Uani 1 d . . .
C12 C 0.18212(14) -0.16415(14) 0.37032(12) 0.0128(3) Uani 1 d . . .
H12 H 0.1930 -0.1923 0.3161 0.015 Uiso 1 calc . . R
C13 C 0.15517(15) -0.22854(15) 0.45783(12) 0.0147(4) Uani 1 d . . .
H13 H 0.1473 -0.3063 0.4710 0.018 Uiso 1 calc . . R
C14 C 0.11433(17) 0.23658(16) 0.65561(13) 0.0210(4) Uani 1 d . . .
H14A H 0.1007 0.1684 0.7046 0.031 Uiso 1 calc . . GR
H14B H 0.0479 0.2924 0.6543 0.031 Uiso 1 calc . . GR
H14C H 0.1838 0.2663 0.6691 0.031 Uiso 1 calc . . GR
C15 C 0.40103(15) -0.03594(15) 0.14674(12) 0.0142(4) Uani 1 d . . .
C16 C 0.49642(15) 0.01788(16) 0.16017(12) 0.0176(4) Uani 1 d . . .
H16 H 0.4842 0.0827 0.1833 0.021 Uiso 1 calc . . R
C17 C 0.60633(17) -0.02244(19) 0.14010(14) 0.0269(5) Uani 1 d . . .
H17 H 0.6698 0.0141 0.1503 0.032 Uiso 1 calc . . R
C18 C 0.62620(18) -0.1162(2) 0.10497(17) 0.0347(5) Uani 1 d . . .
H18 H 0.7030 -0.1457 0.0944 0.042 Uiso 1 calc . . R
C19 C 0.53515(18) -0.16590(19) 0.08566(16) 0.0306(5) Uani 1 d . . .
H19 H 0.5495 -0.2286 0.0599 0.037 Uiso 1 calc . . R
C20 C 0.42007(16) -0.12560(16) 0.10346(13) 0.0190(4) Uani 1 d . . .
C21 C 0.32260(16) -0.16923(16) 0.07648(13) 0.0194(4) Uani 1 d . . .
C22 C 0.21602(15) -0.11908(15) 0.09178(12) 0.0152(4) Uani 1 d . . .
H22 H 0.1507 -0.1411 0.0687 0.018 Uiso 1 calc . . R
C23 C 0.19987(15) -0.03508(14) 0.14115(11) 0.0121(3) Uani 1 d . . .
C24 C 0.09074(14) 0.01856(14) 0.16322(11) 0.0122(3) Uani 1 d . . .
C25 C 0.08786(14) 0.09429(14) 0.21701(11) 0.0113(3) Uani 1 d . . .
C26 C -0.02692(14) 0.14274(14) 0.22670(11) 0.0126(3) Uani 1 d . . .
H26 H -0.0469 0.1971 0.2611 0.015 Uiso 1 calc . . R
C27 C -0.10549(15) 0.10388(15) 0.18207(12) 0.0160(4) Uani 1 d . . .
H27 H -0.1855 0.1282 0.1822 0.019 Uiso 1 calc . . R
C28 C 0.33854(18) -0.26367(19) 0.02992(17) 0.0309(5) Uani 1 d . . .
H28A H 0.2632 -0.2797 0.0139 0.046 Uiso 1 calc . . GR
H28B H 0.3757 -0.3304 0.0730 0.046 Uiso 1 calc . . GR
H28C H 0.3871 -0.2426 -0.0275 0.046 Uiso 1 calc . . GR
C29 C 0.30283(14) 0.23652(14) 0.18574(12) 0.0125(3) Uani 1 d . . .
C30 C 0.34407(17) 0.38592(16) 0.06659(13) 0.0211(4) Uani 1 d . . .
H30 H 0.3417 0.4389 0.0069 0.025 Uiso 1 calc . . R
C31 C 0.40957(17) 0.38556(16) 0.13781(13) 0.0211(4) Uani 1 d . . .
H31 H 0.4627 0.4377 0.1388 0.025 Uiso 1 calc . . R
C32 C 0.42915(15) 0.26970(15) 0.30293(12) 0.0154(4) Uani 1 d . . .
H32A H 0.3681 0.2905 0.3468 0.019 Uiso 1 calc . . R
H32B H 0.4940 0.3152 0.3012 0.019 Uiso 1 calc . . R
C33 C 0.57609(16) 0.11372(17) 0.37285(13) 0.0197(4) Uani 1 d . . .
H33 H 0.6355 0.1577 0.3785 0.024 Uiso 1 calc . . R
C34 C 0.57964(16) 0.00252(17) 0.39809(13) 0.0210(4) Uani 1 d . . .
H34 H 0.6422 -0.0481 0.4261 0.025 Uiso 1 calc . . R
C35 C 0.40496(14) 0.06691(14) 0.33664(11) 0.0119(3) Uani 1 d . . .
C36 C 0.44663(15) -0.14118(15) 0.39080(13) 0.0171(4) Uani 1 d . . .
H36A H 0.4052 -0.1462 0.3358 0.021 Uiso 1 calc . . R
H36B H 0.3936 -0.1594 0.4467 0.021 Uiso 1 calc . . R
C37 C 0.55065(17) -0.22760(17) 0.40491(16) 0.0278(5) Uani 1 d . . .
H37A H 0.5935 -0.2223 0.4591 0.033 Uiso 1 calc . . R
H37B H 0.6028 -0.2118 0.3483 0.033 Uiso 1 calc . . R
C38 C 0.5146(2) -0.34569(18) 0.42277(17) 0.0362(5) Uani 1 d . . .
H38A H 0.5833 -0.3998 0.4404 0.043 Uiso 1 calc . . R
H38B H 0.4585 -0.3587 0.4770 0.043 Uiso 1 calc . . R
C39 C 0.4609(2) -0.3691(2) 0.3397(2) 0.0473(7) Uani 1 d . . .
H39A H 0.3887 -0.3209 0.3253 0.071 Uiso 1 calc . . GR
H39B H 0.4450 -0.4476 0.3553 0.071 Uiso 1 calc . . GR
H39C H 0.5144 -0.3538 0.2848 0.071 Uiso 1 calc . . GR
C40 C 0.19556(15) 0.27283(15) 0.03565(12) 0.0145(4) Uani 1 d . . .
H40A H 0.1791 0.1937 0.0581 0.017 Uiso 1 calc . . R
H40B H 0.2288 0.2848 -0.0293 0.017 Uiso 1 calc . . R
C41 C 0.08343(15) 0.34748(15) 0.03475(13) 0.0168(4) Uani 1 d . . .
H41A H 0.0983 0.4263 0.0064 0.020 Uiso 1 calc . . R
H41B H 0.0537 0.3410 0.1002 0.020 Uiso 1 calc . . R
C42 C -0.00750(16) 0.31590(16) -0.02091(13) 0.0201(4) Uani 1 d . . .
H42A H -0.0255 0.2387 0.0104 0.024 Uiso 1 calc . . R
H42B H -0.0790 0.3661 -0.0190 0.024 Uiso 1 calc . . R
C43 C 0.02800(18) 0.32254(18) -0.12278(14) 0.0272(5) Uani 1 d . . .
H43A H 0.0489 0.3979 -0.1539 0.041 Uiso 1 calc . . GR
H43B H -0.0364 0.3060 -0.1547 0.041 Uiso 1 calc . . GR
H43C H 0.0945 0.2680 -0.1256 0.041 Uiso 1 calc . . GR
C44 C 0.23903(17) 0.54803(16) 0.69794(14) 0.0232(4) Uani 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 N1 2.1156(14) . ?
Ir1 N2 2.0894(14) . ?
Ir1 C11 2.0568(17) . ?
Ir1 C25 2.0440(17) . ?
Ir1 C29 2.0941(17) . ?
Ir1 C35 2.1080(17) . ?
S1 C10 1.7346(17) . ?
S1 C13 1.7132(17) . ?
S2 C24 1.7420(17) . ?
S2 C27 1.7213(18) . ?
S3 O1 1.4295(15) . ?
S3 O2 1.4386(14) . ?
S3 O3 1.4417(16) . ?
S3 C44 1.820(2) . ?
F1 C44 1.333(2) . ?
F2 C44 1.338(2) . ?
F3 C44 1.332(2) . ?
N1 C1 1.386(2) . ?
N1 C9 1.348(2) . ?
N2 C15 1.388(2) . ?
N2 C23 1.356(2) . ?
N3 C29 1.357(2) . ?
N3 C30 1.384(2) . ?
N3 C40 1.467(2) . ?
N4 C29 1.364(2) . ?
N4 C31 1.385(2) . ?
N4 C32 1.448(2) . ?
N5 C32 1.452(2) . ?
N5 C33 1.378(2) . ?
N5 C35 1.363(2) . ?
N6 C34 1.387(2) . ?
N6 C35 1.356(2) . ?
N6 C36 1.469(2) . ?
C1 C2 1.407(2) . ?
C1 C6 1.417(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.370(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.364(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.417(3) . ?
C6 C7 1.431(3) . ?
C7 C8 1.358(2) . ?
C7 C14 1.500(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.413(2) . ?
C9 C10 1.428(2) . ?
C10 C11 1.374(2) . ?
C11 C12 1.421(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.365(2) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.411(3) . ?
C15 C20 1.417(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.369(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.368(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.414(3) . ?
C20 C21 1.434(3) . ?
C21 C22 1.362(3) . ?
C21 C28 1.501(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.415(2) . ?
C23 C24 1.431(2) . ?
C24 C25 1.381(2) . ?
C25 C26 1.422(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.362(2) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C31 1.338(3) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33 0.9500 . ?
C33 C34 1.333(3) . ?
C34 H34 0.9500 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.518(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.526(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.519(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.519(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.527(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.515(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?

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
N2 Ir1 N1 168.75(5) . . ?
N2 Ir1 C29 91.79(6) . . ?
N2 Ir1 C35 97.43(6) . . ?
C11 Ir1 N1 78.63(6) . . ?
C11 Ir1 N2 91.05(6) . . ?
C11 Ir1 C29 175.81(6) . . ?
C11 Ir1 C35 90.99(6) . . ?
C25 Ir1 N1 95.00(6) . . ?
C25 Ir1 N2 79.28(6) . . ?
C25 Ir1 C11 83.61(6) . . ?
C25 Ir1 C29 99.95(6) . . ?
C25 Ir1 C35 173.60(6) . . ?
C29 Ir1 N1 98.77(6) . . ?
C29 Ir1 C35 85.58(6) . . ?
C35 Ir1 N1 87.29(6) . . ?
C13 S1 C10 89.77(8) . . ?
C27 S2 C24 89.93(8) . . ?
O1 S3 O2 115.53(9) . . ?
O1 S3 O3 115.07(10) . . ?
O1 S3 C44 103.76(10) . . ?
O2 S3 O3 114.83(9) . . ?
O2 S3 C44 103.02(9) . . ?
O3 S3 C44 102.00(9) . . ?
C1 N1 Ir1 128.59(11) . . ?
C9 N1 Ir1 113.84(11) . . ?
C9 N1 C1 117.36(14) . . ?
C15 N2 Ir1 127.74(11) . . ?
C23 N2 Ir1 113.55(11) . . ?
C23 N2 C15 118.11(14) . . ?
C29 N3 C30 111.70(15) . . ?
C29 N3 C40 126.86(14) . . ?
C30 N3 C40 121.35(14) . . ?
C29 N4 C31 112.14(15) . . ?
C29 N4 C32 124.26(14) . . ?
C31 N4 C32 123.24(15) . . ?
C33 N5 C32 123.64(15) . . ?
C35 N5 C32 124.16(14) . . ?
C35 N5 C33 112.20(15) . . ?
C34 N6 C36 124.01(15) . . ?
C35 N6 C34 111.10(15) . . ?
C35 N6 C36 124.87(14) . . ?
N1 C1 C2 119.80(15) . . ?
N1 C1 C6 121.24(15) . . ?
C2 C1 C6 118.96(16) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.68(17) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.31(18) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.22(18) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.01(18) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 118.25(17) . . ?
C1 C6 C7 119.15(16) . . ?
C5 C6 C7 122.57(16) . . ?
C6 C7 C14 121.51(16) . . ?
C8 C7 C6 117.37(15) . . ?
C8 C7 C14 121.10(16) . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.31(16) . . ?
C9 C8 H8 119.3 . . ?
N1 C9 C8 122.29(15) . . ?
N1 C9 C10 113.70(14) . . ?
C8 C9 C10 124.01(15) . . ?
C9 C10 S1 126.71(13) . . ?
C11 C10 S1 113.83(13) . . ?
C11 C10 C9 119.32(15) . . ?
C10 C11 Ir1 111.97(12) . . ?
C10 C11 C12 109.98(15) . . ?
C12 C11 Ir1 137.92(13) . . ?
C11 C12 H12 123.3 . . ?
C13 C12 C11 113.36(15) . . ?
C13 C12 H12 123.3 . . ?
S1 C13 H13 123.5 . . ?
C12 C13 S1 112.98(13) . . ?
C12 C13 H13 123.5 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 C16 119.96(16) . . ?
N2 C15 C20 121.21(16) . . ?
C16 C15 C20 118.80(16) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.57(17) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.75(19) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.96(19) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.14(19) . . ?
C20 C19 H19 119.4 . . ?
C15 C20 C21 119.01(16) . . ?
C19 C20 C15 118.35(17) . . ?
C19 C20 C21 122.60(17) . . ?
C20 C21 C28 120.91(17) . . ?
C22 C21 C20 117.40(17) . . ?
C22 C21 C28 121.65(17) . . ?
C21 C22 H22 119.1 . . ?
C21 C22 C23 121.86(16) . . ?
C23 C22 H22 119.1 . . ?
N2 C23 C22 121.24(16) . . ?
N2 C23 C24 113.47(15) . . ?
C22 C23 C24 125.29(16) . . ?
C23 C24 S2 127.83(13) . . ?
C25 C24 S2 113.31(13) . . ?
C25 C24 C23 118.78(15) . . ?
C24 C25 Ir1 111.63(12) . . ?
C24 C25 C26 110.25(15) . . ?
C26 C25 Ir1 137.51(13) . . ?
C25 C26 H26 123.1 . . ?
C27 C26 C25 113.70(16) . . ?
C27 C26 H26 123.1 . . ?
S2 C27 H27 123.6 . . ?
C26 C27 S2 112.81(13) . . ?
C26 C27 H27 123.6 . . ?
C21 C28 H28A 109.5 . . ?
C21 C28 H28B 109.5 . . ?
C21 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 Ir1 133.06(13) . . ?
N3 C29 N4 102.95(14) . . ?
N4 C29 Ir1 123.92(12) . . ?
N3 C30 H30 126.4 . . ?
C31 C30 N3 107.18(16) . . ?
C31 C30 H30 126.4 . . ?
N4 C31 H31 127.0 . . ?
C30 C31 N4 106.01(16) . . ?
C30 C31 H31 127.0 . . ?
N4 C32 N5 111.11(14) . . ?
N4 C32 H32A 109.4 . . ?
N4 C32 H32B 109.4 . . ?
N5 C32 H32A 109.4 . . ?
N5 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
N5 C33 H33 127.0 . . ?
C34 C33 N5 106.09(16) . . ?
C34 C33 H33 127.0 . . ?
N6 C34 H34 126.3 . . ?
C33 C34 N6 107.43(16) . . ?
C33 C34 H34 126.3 . . ?
N5 C35 Ir1 123.70(12) . . ?
N6 C35 Ir1 132.86(13) . . ?
N6 C35 N5 103.16(14) . . ?
N6 C36 H36A 108.7 . . ?
N6 C36 H36B 108.7 . . ?
N6 C36 C37 114.05(15) . . ?
H36A C36 H36B 107.6 . . ?
C37 C36 H36A 108.7 . . ?
C37 C36 H36B 108.7 . . ?
C36 C37 H37A 109.4 . . ?
C36 C37 H37B 109.4 . . ?
C36 C37 C38 111.29(17) . . ?
H37A C37 H37B 108.0 . . ?
C38 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
C37 C38 H38A 108.6 . . ?
C37 C38 H38B 108.6 . . ?
H38A C38 H38B 107.6 . . ?
C39 C38 C37 114.5(2) . . ?
C39 C38 H38A 108.6 . . ?
C39 C38 H38B 108.6 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N3 C40 H40A 109.1 . . ?
N3 C40 H40B 109.1 . . ?
N3 C40 C41 112.45(14) . . ?
H40A C40 H40B 107.8 . . ?
C41 C40 H40A 109.1 . . ?
C41 C40 H40B 109.1 . . ?
C40 C41 H41A 109.3 . . ?
C40 C41 H41B 109.3 . . ?
C40 C41 C42 111.58(15) . . ?
H41A C41 H41B 108.0 . . ?
C42 C41 H41A 109.3 . . ?
C42 C41 H41B 109.3 . . ?
C41 C42 H42A 108.7 . . ?
C41 C42 H42B 108.7 . . ?
H42A C42 H42B 107.6 . . ?
C43 C42 C41 114.34(16) . . ?
C43 C42 H42A 108.7 . . ?
C43 C42 H42B 108.7 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
F1 C44 S3 111.59(13) . . ?
F1 C44 F2 107.10(16) . . ?
F2 C44 S3 111.22(14) . . ?
F3 C44 S3 111.80(14) . . ?
F3 C44 F1 107.42(16) . . ?
F3 C44 F2 107.46(16) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C16 H16 N5 0.95 2.62 3.430(2) 143.7 .
C26 H26 S1 0.95 2.96 3.6093(17) 126.4 2_556
C30 H30 O3 0.95 2.44 3.318(2) 154.4 1_554
C31 H31 O3 0.95 2.26 3.162(2) 158.6 2_666
C32 H32B O2 0.99 2.51 3.253(2) 131.6 2_666
C33 H33 S1 0.95 2.97 3.7873(19) 145.1 2_656
C33 H33 O2 0.95 2.59 3.133(2) 116.8 2_666
C41 H41A O1 0.99 2.54 3.406(2) 146.4 1_554

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 N1 C1 C2 19.6(2) . . . . ?
Ir1 N1 C1 C6 -161.25(12) . . . . ?
Ir1 N1 C9 C8 167.61(12) . . . . ?
Ir1 N1 C9 C10 -12.67(17) . . . . ?
Ir1 N2 C15 C16 -23.8(2) . . . . ?
Ir1 N2 C15 C20 158.03(13) . . . . ?
Ir1 N2 C23 C22 -163.97(13) . . . . ?
Ir1 N2 C23 C24 15.34(17) . . . . ?
Ir1 C11 C12 C13 172.30(14) . . . . ?
Ir1 C25 C26 C27 -169.63(14) . . . . ?
S1 C10 C11 Ir1 -173.53(8) . . . . ?
S1 C10 C11 C12 3.06(18) . . . . ?
S2 C24 C25 Ir1 172.36(8) . . . . ?
S2 C24 C25 C26 -0.28(18) . . . . ?
O1 S3 C44 F1 -71.92(16) . . . . ?
O1 S3 C44 F2 168.55(14) . . . . ?
O1 S3 C44 F3 48.42(16) . . . . ?
O2 S3 C44 F1 167.28(14) . . . . ?
O2 S3 C44 F2 47.74(15) . . . . ?
O2 S3 C44 F3 -72.39(15) . . . . ?
O3 S3 C44 F1 47.95(16) . . . . ?
O3 S3 C44 F2 -71.58(15) . . . . ?
O3 S3 C44 F3 168.29(14) . . . . ?
N1 Ir1 N2 C15 -127.2(3) . . . . ?
N1 Ir1 N2 C23 43.7(3) . . . . ?
N1 Ir1 C11 C10 -12.74(11) . . . . ?
N1 Ir1 C11 C12 172.04(18) . . . . ?
N1 Ir1 C25 C24 -156.21(12) . . . . ?
N1 Ir1 C25 C26 13.54(18) . . . . ?
N1 Ir1 C29 N3 -122.56(16) . . . . ?
N1 Ir1 C29 N4 60.95(14) . . . . ?
N1 Ir1 C35 N5 -72.65(14) . . . . ?
N1 Ir1 C35 N6 114.59(16) . . . . ?
N1 C1 C2 C3 -173.47(17) . . . . ?
N1 C1 C6 C5 172.83(16) . . . . ?
N1 C1 C6 C7 -9.1(2) . . . . ?
N1 C9 C10 S1 -173.81(12) . . . . ?
N1 C9 C10 C11 1.6(2) . . . . ?
N2 Ir1 N1 C1 -147.6(2) . . . . ?
N2 Ir1 N1 C9 37.9(3) . . . . ?
N2 Ir1 C11 C10 171.75(12) . . . . ?
N2 Ir1 C11 C12 -3.47(18) . . . . ?
N2 Ir1 C25 C24 14.02(12) . . . . ?
N2 Ir1 C25 C26 -176.23(19) . . . . ?
N2 Ir1 C29 N3 53.56(17) . . . . ?
N2 Ir1 C29 N4 -122.93(14) . . . . ?
N2 Ir1 C35 N5 117.60(13) . . . . ?
N2 Ir1 C35 N6 -55.15(16) . . . . ?
N2 C15 C16 C17 175.61(17) . . . . ?
N2 C15 C20 C19 -174.47(18) . . . . ?
N2 C15 C20 C21 7.7(3) . . . . ?
N2 C23 C24 S2 173.30(12) . . . . ?
N2 C23 C24 C25 -3.3(2) . . . . ?
N3 C30 C31 N4 -0.1(2) . . . . ?
N3 C40 C41 C42 -174.59(14) . . . . ?
N5 C33 C34 N6 0.9(2) . . . . ?
N6 C36 C37 C38 178.39(17) . . . . ?
C1 N1 C9 C8 -7.6(2) . . . . ?
C1 N1 C9 C10 172.12(14) . . . . ?
C1 C2 C3 C4 -1.3(3) . . . . ?
C1 C6 C7 C8 -0.8(2) . . . . ?
C1 C6 C7 C14 -179.35(16) . . . . ?
C2 C1 C6 C5 -8.1(2) . . . . ?
C2 C1 C6 C7 170.00(15) . . . . ?
C2 C3 C4 C5 -4.1(3) . . . . ?
C3 C4 C5 C6 3.3(3) . . . . ?
C4 C5 C6 C1 2.8(3) . . . . ?
C4 C5 C6 C7 -175.15(18) . . . . ?
C5 C6 C7 C8 177.13(17) . . . . ?
C5 C6 C7 C14 -1.4(3) . . . . ?
C6 C1 C2 C3 7.4(3) . . . . ?
C6 C7 C8 C9 6.4(2) . . . . ?
C7 C8 C9 N1 -2.2(3) . . . . ?
C7 C8 C9 C10 178.07(16) . . . . ?
C8 C9 C10 S1 5.9(2) . . . . ?
C8 C9 C10 C11 -178.71(15) . . . . ?
C9 N1 C1 C2 -165.96(15) . . . . ?
C9 N1 C1 C6 13.2(2) . . . . ?
C9 C10 C11 Ir1 10.52(19) . . . . ?
C9 C10 C11 C12 -172.88(14) . . . . ?
C10 S1 C13 C12 0.11(14) . . . . ?
C10 C11 C12 C13 -3.0(2) . . . . ?
C11 Ir1 N1 C1 -171.21(14) . . . . ?
C11 Ir1 N1 C9 14.23(11) . . . . ?
C11 Ir1 N2 C15 -104.04(14) . . . . ?
C11 Ir1 N2 C23 66.83(12) . . . . ?
C11 Ir1 C25 C24 -78.27(12) . . . . ?
C11 Ir1 C25 C26 91.48(18) . . . . ?
C11 Ir1 C29 N3 -173.9(8) . . . . ?
C11 Ir1 C29 N4 9.6(9) . . . . ?
C11 Ir1 C35 N5 -151.21(14) . . . . ?
C11 Ir1 C35 N6 36.03(16) . . . . ?
C11 C12 C13 S1 1.63(19) . . . . ?
C13 S1 C10 C9 173.71(15) . . . . ?
C13 S1 C10 C11 -1.88(14) . . . . ?
C14 C7 C8 C9 -175.12(16) . . . . ?
C15 N2 C23 C22 7.9(2) . . . . ?
C15 N2 C23 C24 -172.84(14) . . . . ?
C15 C16 C17 C18 0.9(3) . . . . ?
C15 C20 C21 C22 1.9(3) . . . . ?
C15 C20 C21 C28 179.64(18) . . . . ?
C16 C15 C20 C19 7.3(3) . . . . ?
C16 C15 C20 C21 -170.49(17) . . . . ?
C16 C17 C18 C19 3.3(4) . . . . ?
C17 C18 C19 C20 -1.9(4) . . . . ?
C18 C19 C20 C15 -3.4(3) . . . . ?
C18 C19 C20 C21 174.3(2) . . . . ?
C19 C20 C21 C22 -175.86(19) . . . . ?
C19 C20 C21 C28 1.9(3) . . . . ?
C20 C15 C16 C17 -6.2(3) . . . . ?
C20 C21 C22 C23 -6.5(3) . . . . ?
C21 C22 C23 N2 1.7(3) . . . . ?
C21 C22 C23 C24 -177.50(17) . . . . ?
C22 C23 C24 S2 -7.4(3) . . . . ?
C22 C23 C24 C25 176.01(16) . . . . ?
C23 N2 C15 C16 165.68(16) . . . . ?
C23 N2 C15 C20 -12.5(2) . . . . ?
C23 C24 C25 Ir1 -10.59(19) . . . . ?
C23 C24 C25 C26 176.77(14) . . . . ?
C24 S2 C27 C26 -0.10(14) . . . . ?
C24 C25 C26 C27 0.2(2) . . . . ?
C25 Ir1 N1 C1 -88.76(14) . . . . ?
C25 Ir1 N1 C9 96.67(12) . . . . ?
C25 Ir1 N2 C15 172.66(15) . . . . ?
C25 Ir1 N2 C23 -16.47(11) . . . . ?
C25 Ir1 C11 C10 -109.16(13) . . . . ?
C25 Ir1 C11 C12 75.62(18) . . . . ?
C25 Ir1 C29 N3 -25.87(17) . . . . ?
C25 Ir1 C29 N4 157.64(14) . . . . ?
C25 Ir1 C35 N5 176.2(5) . . . . ?
C25 Ir1 C35 N6 3.5(6) . . . . ?
C25 C26 C27 S2 0.0(2) . . . . ?
C27 S2 C24 C23 -176.51(16) . . . . ?
C27 S2 C24 C25 0.22(14) . . . . ?
C28 C21 C22 C23 175.75(18) . . . . ?
C29 Ir1 N1 C1 12.13(14) . . . . ?
C29 Ir1 N1 C9 -162.43(11) . . . . ?
C29 Ir1 N2 C15 72.87(15) . . . . ?
C29 Ir1 N2 C23 -116.26(12) . . . . ?
C29 Ir1 C11 C10 39.2(9) . . . . ?
C29 Ir1 C11 C12 -136.1(8) . . . . ?
C29 Ir1 C25 C24 103.96(12) . . . . ?
C29 Ir1 C25 C26 -86.29(18) . . . . ?
C29 Ir1 C35 N5 26.37(14) . . . . ?
C29 Ir1 C35 N6 -146.39(16) . . . . ?
C29 N3 C30 C31 0.8(2) . . . . ?
C29 N3 C40 C41 98.2(2) . . . . ?
C29 N4 C31 C30 -0.6(2) . . . . ?
C29 N4 C32 N5 51.7(2) . . . . ?
C30 N3 C29 Ir1 -178.15(14) . . . . ?
C30 N3 C29 N4 -1.14(19) . . . . ?
C30 N3 C40 C41 -78.0(2) . . . . ?
C31 N4 C29 Ir1 178.43(12) . . . . ?
C31 N4 C29 N3 1.06(19) . . . . ?
C31 N4 C32 N5 -135.81(17) . . . . ?
C32 N4 C29 Ir1 -8.3(2) . . . . ?
C32 N4 C29 N3 174.29(15) . . . . ?
C32 N4 C31 C30 -173.92(17) . . . . ?
C32 N5 C33 C34 178.70(16) . . . . ?
C32 N5 C35 Ir1 6.7(2) . . . . ?
C32 N5 C35 N6 -178.79(15) . . . . ?
C33 N5 C32 N4 129.17(17) . . . . ?
C33 N5 C35 Ir1 -173.11(12) . . . . ?
C33 N5 C35 N6 1.44(18) . . . . ?
C34 N6 C35 Ir1 172.99(13) . . . . ?
C34 N6 C35 N5 -0.83(18) . . . . ?
C34 N6 C36 C37 -17.4(2) . . . . ?
C35 Ir1 N1 C1 97.23(14) . . . . ?
C35 Ir1 N1 C9 -77.33(12) . . . . ?
C35 Ir1 N2 C15 -12.90(15) . . . . ?
C35 Ir1 N2 C23 157.97(12) . . . . ?
C35 Ir1 C11 C10 74.30(12) . . . . ?
C35 Ir1 C11 C12 -100.92(18) . . . . ?
C35 Ir1 C25 C24 -45.5(6) . . . . ?
C35 Ir1 C25 C26 124.3(5) . . . . ?
C35 Ir1 C29 N3 150.87(17) . . . . ?
C35 Ir1 C29 N4 -25.62(14) . . . . ?
C35 N5 C32 N4 -50.6(2) . . . . ?
C35 N5 C33 C34 -1.5(2) . . . . ?
C35 N6 C34 C33 -0.1(2) . . . . ?
C35 N6 C36 C37 160.79(17) . . . . ?
C36 N6 C34 C33 178.39(16) . . . . ?
C36 N6 C35 Ir1 -5.4(3) . . . . ?
C36 N6 C35 N5 -179.26(15) . . . . ?
C36 C37 C38 C39 66.2(2) . . . . ?
C40 N3 C29 Ir1 5.3(3) . . . . ?
C40 N3 C29 N4 -177.64(15) . . . . ?
C40 N3 C30 C31 177.55(16) . . . . ?
C40 C41 C42 C43 -59.0(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: MeCN/Et2O'
_exptl_crystal_preparation       Luminescent
