# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_meso7-16s481
_database_code_depnum_ccdc_archive 'CCDC 1871136'
_audit_update_record             
;
2018-10-02 deposited with the CCDC.
2018-11-02 downloaded from the CCDC.
;
_audit_creation_date             2017-01-09
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C86 H64 F14 Ir2 N10 O2, 6(C H2 Cl2)'
_chemical_formula_sum            'C92 H76 Cl12 F14 Ir2 N10 O2'
_chemical_formula_weight         2429.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.2045(10)
_cell_length_b                   14.8901(6)
_cell_length_c                   27.9788(12)
_cell_angle_alpha                90
_cell_angle_beta                 110.2650(15)
_cell_angle_gamma                90
_cell_volume                     9459.6(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.95
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   0.842
_shelx_estimated_absorpt_T_min   0.498
_exptl_absorpt_coefficient_mu    3.232
_exptl_absorpt_correction_T_max  0.9000
_exptl_absorpt_correction_T_min  0.6426
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
; SADABS-2014/5 (Krause et al., 2015) was used for absorption correction. 
 wR2(int) was 0.1104 before and 0.0597 after correction. The Ratio of 
 minimum to maximum transmission is 0.7140. The λ/2 correction factor 
 is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       trapetsoid
_exptl_crystal_F_000             4792
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 1.00 0.0100
1.00 0.00 -1.00 0.0270
-1.00 0.00 0.00 0.0220
0.00 -1.00 1.00 0.0920
-2.00 1.00 -3.00 0.0280
-1.00 2.00 3.00 0.0700
0.00 0.00 1.00 0.0180
0.00 0.00 -1.00 0.0350

_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.055
_exptl_special_details           
;
 Data were collected in shutterless mode. Full sphere of reciprocal 
space was nominally covered by 4 runs of 340 narrow-frame ω-scans (scan 
width 0.5°, 30s exposure), every run at a different φ angle.
Two runs of 358 φ-scans (scan width 1°, 3s exposure) were used for 
scaling overflowing intensities. Crystal to detector distance 3.50 cm.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            101919
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         2.459
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'Bruker PHOTON 100 CMOS'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '3-circle area detector diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11072
_reflns_number_total             13754
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX3 v.2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 multi-CPU (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS 2013/1 (Sheldrick, 2008)'
_refine_diff_density_max         3.041
_refine_diff_density_min         -1.446
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         13754
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0570P)²+41.4830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1125
_refine_special_details          
; Cl(4) is disordered between positions A (75%) and B (25%).
 Methyl groups were refined as rigid bodies rotating around C---C 
 bonds, with a common refined U for three H atoms. Other H atoms: 
 riding model.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Others
 Uiso(H32A)=Uiso(H32B)=Uiso(H32C)=FVAR(1)
 Uiso(H33A)=Uiso(H33B)=Uiso(H33C)=FVAR(2)
 Uiso(H34A)=Uiso(H34B)=Uiso(H34C)=FVAR(3)
 Uiso(H41A)=Uiso(H41B)=Uiso(H41C)=FVAR(4)
 Uiso(H42A)=Uiso(H42B)=Uiso(H42C)=FVAR(5)
 Uiso(H43A)=Uiso(H43B)=Uiso(H43C)=FVAR(6)
 Fixed Sof: Cl4A(0.75) Cl4B(0.25) H45A(0.75) H45B(0.75) H45D(0.25) H45C(0.25)
3.a Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C45(H45D,H45C), C44(H44A,H44B), C46(H46A,H46B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C12(H12), C14(H14), C15(H15),
 C18(H18), C19(H19), C28(H28), C30(H30), C37(H37), C39(H39)
3.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C)
;
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir 0.93847(2) 0.51080(2) 0.40722(2) 0.01887(5) Uani 1 1 d . . . . .
F1 F 0.71417(11) 0.3850(2) 0.33999(12) 0.0440(7) Uani 1 1 d . . . . .
F2 F 0.93522(13) 0.5802(2) 0.21644(10) 0.0400(7) Uani 1 1 d . . . . .
F3 F 1.15808(12) 0.54434(19) 0.49233(12) 0.0412(7) Uani 1 1 d . . . . .
F4 F 1.24758(13) 0.6619(2) 0.53034(15) 0.0583(10) Uani 1 1 d . . . . .
F5 F 1.22752(15) 0.8229(2) 0.56729(13) 0.0608(10) Uani 1 1 d . . . . .
F6 F 1.11828(18) 0.8670(2) 0.56356(14) 0.0613(10) Uani 1 1 d . . . . .
F7 F 1.02878(14) 0.7505(2) 0.52453(13) 0.0483(8) Uani 1 1 d . . . . .
O O 1.01397(12) 0.59337(19) 0.43690(10) 0.0235(6) Uani 1 1 d . . . . .
N1 N 0.97464(14) 0.4739(2) 0.48605(12) 0.0188(6) Uani 1 1 d . . . . .
N2 N 0.98205(14) 0.4087(2) 0.38850(12) 0.0223(7) Uani 1 1 d . . . . .
N3 N 0.98406(15) 0.2788(3) 0.35302(14) 0.0295(8) Uani 1 1 d . . . . .
N4 N 0.89086(15) 0.6137(2) 0.41972(12) 0.0226(7) Uani 1 1 d . . . . .
N5 N 0.84562(15) 0.7425(2) 0.39676(12) 0.0238(7) Uani 1 1 d . . . . .
C1 C 1.04012(17) 0.5828(3) 0.48483(14) 0.0200(7) Uani 1 1 d . . . . .
C2 C 0.87147(16) 0.4261(3) 0.37543(13) 0.0186(7) Uani 1 1 d . . . . .
C3 C 0.81204(17) 0.4378(3) 0.36858(15) 0.0241(8) Uani 1 1 d . . . . .
H3 H 0.7992 0.4913 0.3800 0.029 Uiso 1 1 calc R . . . .
C4 C 0.77185(18) 0.3713(3) 0.34520(16) 0.0289(9) Uani 1 1 d . . . . .
C5 C 0.78605(18) 0.2923(3) 0.32750(15) 0.0267(8) Uani 1 1 d . . . . .
H5 H 0.7568 0.2484 0.3120 0.032 Uiso 1 1 calc R . . . .
C6 C 0.84475(18) 0.2782(3) 0.33296(15) 0.0257(8) Uani 1 1 d . . . . .
H6 H 0.8564 0.2240 0.3211 0.031 Uiso 1 1 calc R . . . .
C7 C 0.88661(17) 0.3444(3) 0.35604(14) 0.0214(8) Uani 1 1 d . . . . .
C8 C 0.94947(17) 0.3404(3) 0.36465(14) 0.0221(8) Uani 1 1 d . . . . .
C9 C 1.04160(19) 0.3121(3) 0.37134(18) 0.0332(10) Uani 1 1 d . . . . .
H9 H 1.0757 0.2837 0.3690 0.040 Uiso 1 1 calc R . . . .
C10 C 1.03933(18) 0.3922(3) 0.39303(15) 0.0277(9) Uani 1 1 d . . . . .
H10 H 1.0719 0.4306 0.4088 0.033 Uiso 1 1 calc R . . . .
C11 C 0.91669(16) 0.5740(3) 0.33962(14) 0.0196(7) Uani 1 1 d . . . . .
C12 C 0.93244(18) 0.5493(3) 0.29796(15) 0.0241(8) Uani 1 1 d . . . . .
H12 H 0.9526 0.4944 0.2982 0.029 Uiso 1 1 calc R . . . .
C13 C 0.91822(19) 0.6059(3) 0.25622(15) 0.0296(9) Uani 1 1 d . . . . .
C14 C 0.8901(2) 0.6864(3) 0.25265(16) 0.0327(10) Uani 1 1 d . . . . .
H14 H 0.8820 0.7234 0.2234 0.039 Uiso 1 1 calc R . . . .
C15 C 0.87375(19) 0.7117(3) 0.29359(15) 0.0279(9) Uani 1 1 d . . . . .
H15 H 0.8537 0.7669 0.2926 0.034 Uiso 1 1 calc R . . . .
C16 C 0.88666(17) 0.6562(3) 0.33620(14) 0.0218(8) Uani 1 1 d . . . . .
C17 C 0.87326(17) 0.6749(3) 0.38221(14) 0.0213(8) Uani 1 1 d . . . . .
C18 C 0.8455(2) 0.7234(3) 0.44510(15) 0.0281(9) Uani 1 1 d . . . . .
H18 H 0.8288 0.7592 0.4648 0.034 Uiso 1 1 calc R . . . .
C19 C 0.8734(2) 0.6444(3) 0.45883(16) 0.0281(9) Uani 1 1 d . . . . .
H19 H 0.8800 0.6146 0.4904 0.034 Uiso 1 1 calc R . . . .
C20 C 1.09097(18) 0.6440(3) 0.50823(14) 0.0227(8) Uani 1 1 d . . . . .
C21 C 1.14721(19) 0.6241(3) 0.50980(16) 0.0280(9) Uani 1 1 d . . . . .
C22 C 1.19332(19) 0.6842(3) 0.52871(18) 0.0351(11) Uani 1 1 d . . . . .
C23 C 1.1829(2) 0.7651(3) 0.54666(18) 0.0384(12) Uani 1 1 d . . . . .
C24 C 1.1281(2) 0.7875(3) 0.54540(18) 0.0372(11) Uani 1 1 d . . . . .
C25 C 1.0821(2) 0.7278(3) 0.52568(17) 0.0304(9) Uani 1 1 d . . . . .
C26 C 0.96653(19) 0.1982(3) 0.32307(18) 0.0327(10) Uani 1 1 d . . . . .
C27 C 0.9811(2) 0.1150(4) 0.34710(19) 0.0373(11) Uani 1 1 d . . . . .
C28 C 0.9633(2) 0.0388(4) 0.3167(2) 0.0439(12) Uani 1 1 d . . . . .
H28 H 0.9730 -0.0188 0.3319 0.053 Uiso 1 1 calc R . . . .
C29 C 0.9325(2) 0.0448(4) 0.2657(2) 0.0485(14) Uani 1 1 d . . . . .
C30 C 0.9199(2) 0.1279(4) 0.2436(2) 0.0471(14) Uani 1 1 d . . . . .
H30 H 0.8989 0.1314 0.2080 0.057 Uiso 1 1 calc R . . . .
C31 C 0.9364(2) 0.2073(4) 0.27065(18) 0.0368(11) Uani 1 1 d . . . . .
C32 C 1.0143(2) 0.1070(4) 0.4033(2) 0.0450(13) Uani 1 1 d . . . . .
H32A H 1.0527 0.1365 0.4117 0.064(11) Uiso 1 1 calc GR . . . .
H32B H 1.0201 0.0434 0.4127 0.064(11) Uiso 1 1 calc GR . . . .
H32C H 0.9918 0.1358 0.4222 0.064(11) Uiso 1 1 calc GR . . . .
C33 C 0.9133(3) -0.0399(5) 0.2332(3) 0.073(2) Uani 1 1 d . . . . .
H33A H 0.9395 -0.0498 0.2137 0.12(2) Uiso 1 1 calc GR . . . .
H33B H 0.8728 -0.0325 0.2097 0.12(2) Uiso 1 1 calc GR . . . .
H33C H 0.9154 -0.0916 0.2554 0.12(2) Uiso 1 1 calc GR . . . .
C34 C 0.9217(2) 0.2979(4) 0.24614(19) 0.0426(12) Uani 1 1 d . . . . .
H34A H 0.8930 0.3277 0.2584 0.059(11) Uiso 1 1 calc GR . . . .
H34B H 0.9048 0.2908 0.2091 0.059(11) Uiso 1 1 calc GR . . . .
H34C H 0.9575 0.3343 0.2549 0.059(11) Uiso 1 1 calc GR . . . .
C35 C 0.82178(18) 0.8218(3) 0.36753(14) 0.0222(8) Uani 1 1 d . . . . .
C36 C 0.85422(19) 0.9007(3) 0.37804(16) 0.0272(9) Uani 1 1 d . . . . .
C37 C 0.8322(2) 0.9739(3) 0.34659(18) 0.0309(9) Uani 1 1 d . . . . .
H37 H 0.8537 1.0287 0.3532 0.037 Uiso 1 1 calc R . . . .
C38 C 0.7792(2) 0.9694(3) 0.30550(17) 0.0304(9) Uani 1 1 d . . . . .
C39 C 0.74734(19) 0.8898(3) 0.29709(16) 0.0281(9) Uani 1 1 d . . . . .
H39 H 0.7107 0.8868 0.2698 0.034 Uiso 1 1 calc R . . . .
C40 C 0.76761(19) 0.8146(3) 0.32743(15) 0.0257(8) Uani 1 1 d . . . . .
C41 C 0.9120(2) 0.9072(4) 0.4220(2) 0.0419(12) Uani 1 1 d . . . . .
H41A H 0.9312 0.9643 0.4200 0.062(11) Uiso 1 1 calc GR . . . .
H41B H 0.9376 0.8573 0.4202 0.062(11) Uiso 1 1 calc GR . . . .
H41C H 0.9046 0.9042 0.4542 0.062(11) Uiso 1 1 calc GR . . . .
C42 C 0.7561(3) 1.0489(3) 0.2708(2) 0.0469(13) Uani 1 1 d . . . . .
H42A H 0.7363 1.0904 0.2867 0.084(14) Uiso 1 1 calc GR . . . .
H42B H 0.7281 1.0281 0.2382 0.084(14) Uiso 1 1 calc GR . . . .
H42C H 0.7890 1.0798 0.2650 0.084(14) Uiso 1 1 calc GR . . . .
C43 C 0.7334(2) 0.7289(3) 0.31754(18) 0.0368(11) Uani 1 1 d . . . . .
H43A H 0.7583 0.6799 0.3133 0.045(9) Uiso 1 1 calc GR . . . .
H43B H 0.6988 0.7350 0.2865 0.045(9) Uiso 1 1 calc GR . . . .
H43C H 0.7206 0.7156 0.3464 0.045(9) Uiso 1 1 calc GR . . . .
Cl3 Cl 1.13038(7) 0.73610(14) 0.38943(7) 0.0672(5) Uani 1 1 d . . . . .
Cl4A Cl 1.02114(14) 0.8167(2) 0.38369(18) 0.1092(13) Uani 0.75 1 d . . P A 1
Cl4B Cl 1.0178(3) 0.8066(6) 0.3289(4) 0.082(3) Uani 0.25 1 d . . P A 2
C45 C 1.0535(2) 0.7245(3) 0.3660(2) 0.0394(11) Uani 1 1 d . . . . .
H45A H 1.0394 0.7197 0.3284 0.047 Uiso 0.75 1 calc R . P A 1
H45B H 1.0422 0.6690 0.3797 0.047 Uiso 0.75 1 calc R . P A 1
H45D H 1.0434 0.6675 0.3467 0.047 Uiso 0.25 1 calc R . P A 2
H45C H 1.0396 0.7200 0.3952 0.047 Uiso 0.25 1 calc R . P A 2
Cl1 Cl 0.64542(9) 0.47702(14) 0.47679(7) 0.0699(5) Uani 1 1 d . . . . .
Cl2 Cl 0.68375(13) 0.5925(2) 0.41188(10) 0.1213(11) Uani 1 1 d . . . . .
C44 C 0.6521(4) 0.4890(5) 0.4173(3) 0.070(2) Uani 1 1 d . . . . .
H44A H 0.6127 0.4843 0.3906 0.085 Uiso 1 1 calc R . . . .
H44B H 0.6769 0.4398 0.4120 0.085 Uiso 1 1 calc R . . . .
Cl5 Cl 1.16238(8) 0.49639(12) 0.36618(8) 0.0655(5) Uani 1 1 d . . . . .
Cl6 Cl 1.20603(7) 0.35066(13) 0.43743(7) 0.0646(4) Uani 1 1 d . . . . .
C46 C 1.2225(3) 0.4551(5) 0.4168(3) 0.0543(15) Uani 1 1 d . . . . .
H46A H 1.2570 0.4488 0.4057 0.065 Uiso 1 1 calc R . . . .
H46B H 1.2329 0.4983 0.4455 0.065 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir O 2.119(3) . ?
Ir N1 2.143(3) . ?
Ir N2 2.020(3) . ?
Ir N4 2.019(4) . ?
Ir C2 2.003(4) . ?
Ir C11 2.012(4) . ?
F1 C4 1.368(5) . ?
F2 C13 1.368(5) . ?
F3 C21 1.345(5) . ?
F4 C22 1.340(6) . ?
F5 C23 1.346(5) . ?
F6 C24 1.341(6) . ?
F7 C25 1.323(5) . ?
O C1 1.279(4) . ?
N1 N1 1.433(6) 5_766 ?
N1 C1 1.307(5) 5_766 ?
N2 C8 1.318(5) . ?
N2 C10 1.370(5) . ?
N3 C8 1.355(5) . ?
N3 C9 1.398(6) . ?
N3 C26 1.440(6) . ?
N4 C17 1.344(5) . ?
N4 C19 1.381(5) . ?
N5 C17 1.347(5) . ?
N5 C18 1.384(5) . ?
N5 C35 1.438(5) . ?
C1 N1 1.307(5) 5_766 ?
C1 C20 1.489(5) . ?
C2 C3 1.395(5) . ?
C2 C7 1.430(5) . ?
C3 C4 1.383(6) . ?
C4 C5 1.366(6) . ?
C5 C6 1.391(6) . ?
C6 C7 1.401(5) . ?
C7 C8 1.457(5) . ?
C9 C10 1.348(7) . ?
C11 C12 1.395(5) . ?
C11 C16 1.410(6) . ?
C12 C13 1.384(6) . ?
C13 C14 1.365(7) . ?
C14 C15 1.387(6) . ?
C15 C16 1.394(5) . ?
C16 C17 1.460(5) . ?
C18 C19 1.345(6) . ?
C20 C21 1.379(6) . ?
C20 C25 1.383(6) . ?
C21 C22 1.385(6) . ?
C22 C23 1.361(8) . ?
C23 C24 1.356(8) . ?
C24 C25 1.383(6) . ?
C26 C27 1.396(7) . ?
C26 C31 1.400(7) . ?
C27 C28 1.394(7) . ?
C27 C32 1.502(7) . ?
C28 C29 1.366(8) . ?
C29 C30 1.370(9) . ?
C29 C33 1.529(8) . ?
C30 C31 1.385(7) . ?
C31 C34 1.499(8) . ?
C35 C36 1.388(6) . ?
C35 C40 1.404(6) . ?
C36 C37 1.386(6) . ?
C36 C41 1.512(6) . ?
C37 C38 1.396(7) . ?
C38 C39 1.388(6) . ?
C38 C42 1.510(6) . ?
C39 C40 1.388(6) . ?
C40 C43 1.494(6) . ?
Cl3 C45 1.754(6) . ?
Cl4A C45 1.735(6) . ?
Cl4B C45 1.641(8) . ?
Cl1 C44 1.736(7) . ?
Cl2 C44 1.751(8) . ?
Cl5 C46 1.754(7) . ?
Cl6 C46 1.752(7) . ?

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
O Ir N1 75.87(11) . . ?
N2 Ir O 94.66(12) . . ?
N2 Ir N1 90.59(13) . . ?
N4 Ir O 87.61(12) . . ?
N4 Ir N1 94.03(13) . . ?
N4 Ir N2 175.24(12) . . ?
C2 Ir O 174.30(13) . . ?
C2 Ir N1 105.96(13) . . ?
C2 Ir N2 79.99(14) . . ?
C2 Ir N4 97.58(15) . . ?
C2 Ir C11 88.21(15) . . ?
C11 Ir O 90.38(13) . . ?
C11 Ir N1 165.35(14) . . ?
C11 Ir N2 95.64(14) . . ?
C11 Ir N4 80.14(14) . . ?
C1 O Ir 112.7(2) . . ?
N1 N1 Ir 112.9(3) 5_766 . ?
C1 N1 Ir 134.8(3) 5_766 . ?
C1 N1 N1 112.2(4) 5_766 5_766 ?
C8 N2 Ir 115.9(3) . . ?
C8 N2 C10 108.5(4) . . ?
C10 N2 Ir 135.5(3) . . ?
C8 N3 C9 106.9(4) . . ?
C8 N3 C26 128.4(4) . . ?
C9 N3 C26 124.3(4) . . ?
C17 N4 Ir 115.2(3) . . ?
C17 N4 C19 107.0(3) . . ?
C19 N4 Ir 137.6(3) . . ?
C17 N5 C18 108.1(3) . . ?
C17 N5 C35 125.8(3) . . ?
C18 N5 C35 126.1(3) . . ?
O C1 N1 126.2(3) . 5_766 ?
O C1 C20 114.8(3) . . ?
N1 C1 C20 119.0(3) 5_766 . ?
C3 C2 Ir 128.3(3) . . ?
C3 C2 C7 116.2(4) . . ?
C7 C2 Ir 115.4(3) . . ?
C4 C3 C2 119.9(4) . . ?
F1 C4 C3 117.9(4) . . ?
C5 C4 F1 117.8(4) . . ?
C5 C4 C3 124.3(4) . . ?
C4 C5 C6 117.8(4) . . ?
C5 C6 C7 119.5(4) . . ?
C2 C7 C8 111.2(3) . . ?
C6 C7 C2 122.3(4) . . ?
C6 C7 C8 126.4(4) . . ?
N2 C8 N3 109.4(3) . . ?
N2 C8 C7 117.3(4) . . ?
N3 C8 C7 133.2(4) . . ?
C10 C9 N3 106.8(4) . . ?
C9 C10 N2 108.4(4) . . ?
C12 C11 Ir 127.1(3) . . ?
C12 C11 C16 117.1(3) . . ?
C16 C11 Ir 115.5(3) . . ?
C13 C12 C11 119.0(4) . . ?
F2 C13 C12 117.3(4) . . ?
C14 C13 F2 118.0(4) . . ?
C14 C13 C12 124.6(4) . . ?
C13 C14 C15 117.1(4) . . ?
C14 C15 C16 120.1(4) . . ?
C11 C16 C17 111.9(3) . . ?
C15 C16 C11 122.0(4) . . ?
C15 C16 C17 126.0(4) . . ?
N4 C17 N5 109.1(3) . . ?
N4 C17 C16 116.8(4) . . ?
N5 C17 C16 134.0(4) . . ?
C19 C18 N5 106.7(4) . . ?
C18 C19 N4 109.0(4) . . ?
C21 C20 C1 122.6(4) . . ?
C21 C20 C25 117.1(4) . . ?
C25 C20 C1 120.1(4) . . ?
F3 C21 C20 119.6(4) . . ?
F3 C21 C22 118.5(4) . . ?
C20 C21 C22 122.0(4) . . ?
F4 C22 C21 120.2(5) . . ?
F4 C22 C23 120.8(4) . . ?
C23 C22 C21 119.0(5) . . ?
F5 C23 C22 120.0(5) . . ?
F5 C23 C24 119.1(5) . . ?
C24 C23 C22 120.9(4) . . ?
F6 C24 C23 120.5(4) . . ?
F6 C24 C25 119.7(5) . . ?
C23 C24 C25 119.8(5) . . ?
F7 C25 C20 119.5(4) . . ?
F7 C25 C24 119.3(4) . . ?
C20 C25 C24 121.2(4) . . ?
C27 C26 N3 119.0(4) . . ?
C27 C26 C31 122.9(4) . . ?
C31 C26 N3 118.1(4) . . ?
C26 C27 C32 122.0(4) . . ?
C28 C27 C26 117.1(5) . . ?
C28 C27 C32 120.9(5) . . ?
C29 C28 C27 121.8(6) . . ?
C28 C29 C30 119.1(5) . . ?
C28 C29 C33 120.7(7) . . ?
C30 C29 C33 120.2(6) . . ?
C29 C30 C31 123.1(5) . . ?
C26 C31 C34 121.4(5) . . ?
C30 C31 C26 116.0(5) . . ?
C30 C31 C34 122.6(5) . . ?
C36 C35 N5 119.3(4) . . ?
C36 C35 C40 122.5(4) . . ?
C40 C35 N5 118.2(4) . . ?
C35 C36 C41 121.5(4) . . ?
C37 C36 C35 117.8(4) . . ?
C37 C36 C41 120.7(4) . . ?
C36 C37 C38 121.8(4) . . ?
C37 C38 C42 121.4(4) . . ?
C39 C38 C37 118.6(4) . . ?
C39 C38 C42 120.0(4) . . ?
C38 C39 C40 121.8(4) . . ?
C35 C40 C43 121.2(4) . . ?
C39 C40 C35 117.5(4) . . ?
C39 C40 C43 121.3(4) . . ?
Cl4A C45 Cl3 109.9(3) . . ?
Cl4B C45 Cl3 114.9(4) . . ?
Cl1 C44 Cl2 111.3(5) . . ?
Cl6 C46 Cl5 110.9(3) . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/hexane'
_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_meso8-16s473
_database_code_depnum_ccdc_archive 'CCDC 1871137'
_audit_update_record             
;
2018-10-02 deposited with the CCDC.
2018-11-02 downloaded from the CCDC.
;
_audit_creation_date             2017-01-09
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C86 H60 F18 Ir2 N10 O2, 2(C H4 O)'
_chemical_formula_sum            'C88 H68 F18 Ir2 N10 O4'
_chemical_formula_weight         2055.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.0605(10)
_cell_length_b                   13.1557(6)
_cell_length_c                   30.6755(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8095.6(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9810
_cell_measurement_temperature    120
_cell_measurement_theta_max      32.82
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.695
_shelx_estimated_absorpt_T_min   0.317
_exptl_absorpt_coefficient_mu    3.385
_exptl_absorpt_correction_T_max  0.5354
_exptl_absorpt_correction_T_min  0.3021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; SADABS-2014/5 (Krause et al., 2015) was used for absorption correction. 
 wR2(int) was 0.1215 before and 0.0583 after correction. The Ratio of 
 minimum to maximum transmission is 0.5643. The λ/2 correction factor 
 is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       tablet
_exptl_crystal_F_000             4056
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 1.00 0.0580
0.00 0.00 -1.00 0.0580
-1.00 -1.00 -1.00 0.0950
-1.00 -1.00 1.00 0.0980
1.00 1.00 0.00 0.1280
-1.00 1.00 1.00 0.0870
1.00 -1.00 -1.00 0.1150
0.00 -1.00 1.00 0.0770

_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.251
_exptl_crystal_size_min          0.116
_exptl_special_details           
;
 Data were collected in shutterless mode. Full sphere of reciprocal 
space was nominally covered by 4 runs of narrow-frame (0.5°) ω-scans 
(3 runs of 340 frames with 5s exposure, one of 284 frames with 7.5s 
exposure), every run at a different φ angle.
Two runs of 358 φ-scans (scan width 1°, 1.5s exposure) were used for 
scaling overflowing intensities. Crystal to detector distance 3.50 cm.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            175372
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        32.000
_diffrn_reflns_theta_max         32.575
_diffrn_reflns_theta_min         2.278
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'Bruker PHOTON 100 CMOS'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '3-circle area detector diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11317
_reflns_number_total             14709
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX3 v.2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2014/7 multi-CPU (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS 2013/1 (Sheldrick, 2008)'
_refine_diff_density_max         3.658
_refine_diff_density_min         -1.595
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         14709
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0310P)²+16.6500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0813
_refine_special_details          
;
 Methanol molecules is disordered between 3 positions with occupancies
 of 0.45 (A), 0.45 (B) and 0.1 (C).
 Mesityl methyl groups were refined as rigid bodies rotating around C---C 
 bonds, with a common refined U for three H atoms. Other H atoms: 
 riding model.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O2C-C44C
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O2A) = Uanis(O2B)
Uanis(C44B) = Uanis(C44A)
4. Others
 Uiso(H41A)=Uiso(H41B)=Uiso(H41C)=FVAR(1)
 Uiso(H32A)=Uiso(H32B)=Uiso(H32C)=FVAR(2)
 Uiso(H34A)=Uiso(H34B)=Uiso(H34C)=FVAR(3)
 Uiso(H42A)=Uiso(H42B)=Uiso(H42C)=FVAR(4)
 Uiso(H43A)=Uiso(H43B)=Uiso(H43C)=FVAR(5)
 Uiso(H33A)=Uiso(H33B)=Uiso(H33C)=FVAR(6)
 Fixed Sof: O2A(0.45) H2A(0.45) C44A(0.45) H44A(0.45) H44B(0.45) H44C(0.45)
 O2B(0.45) H2B(0.45) C44B(0.45) H44D(0.45) H44E(0.45) H44F(0.45) O2C(0.1)
 H2C(0.1) C44C(0.1) H44G(0.1) H44H(0.1) H44I(0.1)
5.a Riding coordinates:
 O2A(H2A), C44A(H44A,H44B,H44C), O2B(H2B), C44B(H44D,H44E,H44F), O2C(H2C),
 C44C(H44G,H44H,H44I)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C10(H10), C12(H12), C14(H14), C18(H18), C19(H19),
 C28(H28), C30(H30), C37(H37), C39(H39)
5.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   mixed
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.50639(2) 0.51629(2) 0.58216(2) 0.01553(3) Uani 1 1 d . . . . .
F1 F 0.50923(9) 0.89319(15) 0.65215(7) 0.0346(5) Uani 1 1 d . . . . .
F2 F 0.30400(8) 0.72714(14) 0.64597(7) 0.0303(4) Uani 1 1 d . . . . .
F3 F 0.46177(11) 0.34266(15) 0.73977(6) 0.0355(5) Uani 1 1 d . . . . .
F4 F 0.68119(10) 0.42853(17) 0.70457(7) 0.0409(5) Uani 1 1 d . . . . .
F5 F 0.35536(9) 0.69393(15) 0.52119(6) 0.0324(4) Uani 1 1 d . . . . .
F6 F 0.33644(11) 0.88224(17) 0.55398(7) 0.0445(5) Uani 1 1 d . . . . .
F7 F 0.44148(13) 1.01205(16) 0.56174(8) 0.0460(6) Uani 1 1 d . . . . .
F8 F 0.56472(11) 0.95284(16) 0.53579(7) 0.0386(5) Uani 1 1 d . . . . .
F9 F 0.58244(9) 0.76803(14) 0.50054(6) 0.0285(4) Uani 1 1 d . . . . .
O1 O 0.53193(10) 0.37614(15) 0.55167(6) 0.0209(4) Uani 1 1 d . . . . .
N1 N 0.49607(11) 0.54474(18) 0.51317(7) 0.0160(4) Uani 1 1 d . . . . .
N2 N 0.40898(11) 0.47919(18) 0.58614(7) 0.0174(4) Uani 1 1 d . . . . .
N3 N 0.30742(12) 0.50137(18) 0.61070(8) 0.0208(5) Uani 1 1 d . . . . .
N4 N 0.60478(11) 0.5542(2) 0.58624(8) 0.0207(5) Uani 1 1 d . . . . .
N5 N 0.69759(12) 0.5710(2) 0.62404(8) 0.0271(6) Uani 1 1 d . . . . .
C1 C 0.47831(13) 0.6230(2) 0.48973(9) 0.0172(5) Uani 1 1 d . . . . .
C2 C 0.47022(13) 0.6416(2) 0.61074(8) 0.0167(5) Uani 1 1 d . . . . .
C3 C 0.50592(13) 0.7279(2) 0.62294(9) 0.0200(5) Uani 1 1 d . . . . .
H3 H 0.552690 0.730839 0.618250 0.024 Uiso 1 1 calc R . . . .
C4 C 0.47334(15) 0.8089(2) 0.64179(10) 0.0233(6) Uani 1 1 d . . . . .
C5 C 0.40575(15) 0.8116(2) 0.64988(10) 0.0234(6) Uani 1 1 d . . . . .
H5 H 0.384643 0.869067 0.662529 0.028 Uiso 1 1 calc R . . . .
C6 C 0.37074(13) 0.7252(2) 0.63839(9) 0.0202(5) Uani 1 1 d . . . . .
C7 C 0.39991(13) 0.6404(2) 0.61977(8) 0.0164(5) Uani 1 1 d . . . . .
C8 C 0.36866(13) 0.5451(2) 0.60634(9) 0.0173(5) Uani 1 1 d . . . . .
C9 C 0.31075(15) 0.4052(2) 0.59265(10) 0.0240(6) Uani 1 1 d . . . . .
H9 H 0.275538 0.356989 0.591186 0.029 Uiso 1 1 calc R . . . .
C10 C 0.37378(14) 0.3924(2) 0.57742(9) 0.0216(5) Uani 1 1 d . . . . .
H10 H 0.390515 0.333590 0.563203 0.026 Uiso 1 1 calc R . . . .
C11 C 0.52698(14) 0.4666(2) 0.64284(8) 0.0182(5) Uani 1 1 d . . . . .
C12 C 0.48285(15) 0.4198(2) 0.67191(9) 0.0213(5) Uani 1 1 d . . . . .
H12 H 0.437076 0.412818 0.664557 0.026 Uiso 1 1 calc R . . . .
C13 C 0.50620(16) 0.3837(2) 0.71139(9) 0.0258(6) Uani 1 1 d . . . . .
C14 C 0.57210(18) 0.3855(2) 0.72328(10) 0.0301(7) Uani 1 1 d . . . . .
H14 H 0.587068 0.356905 0.749979 0.036 Uiso 1 1 calc R . . . .
C15 C 0.61539(16) 0.4310(2) 0.69440(10) 0.0280(6) Uani 1 1 d . . . . .
C16 C 0.59490(14) 0.4759(2) 0.65584(9) 0.0218(5) Uani 1 1 d . . . . .
C17 C 0.63489(14) 0.5310(2) 0.62402(9) 0.0219(6) Uani 1 1 d . . . . .
C18 C 0.70712(15) 0.6186(3) 0.58425(11) 0.0328(7) Uani 1 1 d . . . . .
H18 H 0.746222 0.653038 0.574896 0.039 Uiso 1 1 calc R . . . .
C19 C 0.64983(15) 0.6068(3) 0.56112(10) 0.0289(7) Uani 1 1 d . . . . .
H19 H 0.642199 0.630802 0.532347 0.035 Uiso 1 1 calc R . . . .
C20 C 0.46961(14) 0.7236(2) 0.51178(9) 0.0199(5) Uani 1 1 d . . . . .
C21 C 0.40731(15) 0.7568(2) 0.52505(10) 0.0242(6) Uani 1 1 d . . . . .
C22 C 0.39742(17) 0.8535(3) 0.54160(11) 0.0305(7) Uani 1 1 d . . . . .
C23 C 0.45034(18) 0.9184(2) 0.54544(10) 0.0309(7) Uani 1 1 d . . . . .
C24 C 0.51292(17) 0.8890(2) 0.53229(10) 0.0274(6) Uani 1 1 d . . . . .
C25 C 0.52146(15) 0.7932(2) 0.51505(9) 0.0226(6) Uani 1 1 d . . . . .
C26 C 0.24752(14) 0.5367(2) 0.63205(10) 0.0224(6) Uani 1 1 d . . . . .
C27 C 0.20192(14) 0.5947(2) 0.60858(11) 0.0246(6) Uani 1 1 d . . . . .
C28 C 0.14349(15) 0.6235(2) 0.62988(12) 0.0292(7) Uani 1 1 d . . . . .
H28 H 0.111605 0.663288 0.614602 0.035 Uiso 1 1 calc R . . . .
C29 C 0.13051(15) 0.5960(2) 0.67255(12) 0.0311(7) Uani 1 1 d . . . . .
C30 C 0.17734(16) 0.5382(3) 0.69482(11) 0.0304(7) Uani 1 1 d . . . . .
H30 H 0.168972 0.520114 0.724302 0.036 Uiso 1 1 calc R . . . .
C31 C 0.23634(14) 0.5060(2) 0.67511(10) 0.0253(6) Uani 1 1 d . . . . .
C32 C 0.21491(16) 0.6252(3) 0.56230(11) 0.0315(7) Uani 1 1 d . . . . .
H32A H 0.247692 0.680392 0.561674 0.056(8) Uiso 1 1 calc GR . . . .
H32B H 0.173271 0.648337 0.548864 0.056(8) Uiso 1 1 calc GR . . . .
H32C H 0.232271 0.566720 0.546072 0.056(8) Uiso 1 1 calc GR . . . .
C33 C 0.06507(18) 0.6236(3) 0.69384(14) 0.0448(10) Uani 1 1 d . . . . .
H33A H 0.034717 0.565333 0.692498 0.078(10) Uiso 1 1 calc GR . . . .
H33B H 0.045138 0.681413 0.678466 0.078(10) Uiso 1 1 calc GR . . . .
H33C H 0.072907 0.642045 0.724367 0.078(10) Uiso 1 1 calc GR . . . .
C34 C 0.28401(16) 0.4366(3) 0.69885(11) 0.0322(7) Uani 1 1 d . . . . .
H34A H 0.271529 0.432976 0.729694 0.050(7) Uiso 1 1 calc GR . . . .
H34B H 0.329440 0.463286 0.696250 0.050(7) Uiso 1 1 calc GR . . . .
H34C H 0.282000 0.368450 0.686002 0.050(7) Uiso 1 1 calc GR . . . .
C35 C 0.74690(14) 0.5761(3) 0.65826(10) 0.0266(6) Uani 1 1 d . . . . .
C36 C 0.80261(15) 0.5122(3) 0.65518(10) 0.0277(6) Uani 1 1 d . . . . .
C37 C 0.85171(14) 0.5230(3) 0.68689(10) 0.0279(6) Uani 1 1 d . . . . .
H37 H 0.889607 0.479709 0.686014 0.033 Uiso 1 1 calc R . . . .
C38 C 0.84690(15) 0.5951(3) 0.71973(10) 0.0271(6) Uani 1 1 d . . . . .
C39 C 0.79021(16) 0.6551(3) 0.72185(11) 0.0294(7) Uani 1 1 d . . . . .
H39 H 0.786132 0.703255 0.744767 0.035 Uiso 1 1 calc R . . . .
C40 C 0.73904(15) 0.6469(2) 0.69138(11) 0.0282(6) Uani 1 1 d . . . . .
C41 C 0.80901(19) 0.4362(3) 0.61906(13) 0.0434(9) Uani 1 1 d . . . . .
H41A H 0.810253 0.471828 0.591007 0.068(9) Uiso 1 1 calc GR . . . .
H41B H 0.770741 0.389963 0.619666 0.068(9) Uiso 1 1 calc GR . . . .
H41C H 0.850222 0.397250 0.622874 0.068(9) Uiso 1 1 calc GR . . . .
C42 C 0.90309(16) 0.6093(3) 0.75176(11) 0.0345(7) Uani 1 1 d . . . . .
H42A H 0.925768 0.544180 0.756385 0.052(7) Uiso 1 1 calc GR . . . .
H42B H 0.885157 0.633885 0.779543 0.052(7) Uiso 1 1 calc GR . . . .
H42C H 0.934883 0.658980 0.740194 0.052(7) Uiso 1 1 calc GR . . . .
C43 C 0.67768(18) 0.7124(3) 0.69504(14) 0.0424(9) Uani 1 1 d . . . . .
H43A H 0.640171 0.670977 0.705237 0.078(10) Uiso 1 1 calc GR . . . .
H43B H 0.667005 0.741220 0.666426 0.078(10) Uiso 1 1 calc GR . . . .
H43C H 0.685948 0.767488 0.715836 0.078(10) Uiso 1 1 calc GR . . . .
O2A O 0.6480(6) 0.2725(7) 0.5860(4) 0.056(2) Uani 0.45 1 d . . P A 1
H2A H 0.625597 0.310423 0.569551 0.085 Uiso 0.45 1 d R . P A 1
C44A C 0.6048(9) 0.2188(11) 0.6157(6) 0.065(4) Uani 0.45 1 d . . P A 1
H44A H 0.589182 0.155716 0.602071 0.098 Uiso 0.45 1 d R . P A 1
H44B H 0.566422 0.262266 0.622351 0.098 Uiso 0.45 1 d R . P A 1
H44C H 0.628672 0.202716 0.642671 0.098 Uiso 0.45 1 d R . P A 1
O2B O 0.6314(6) 0.2277(7) 0.5807(4) 0.056(2) Uani 0.45 1 d . . P B 2
H2B H 0.615126 0.268608 0.562584 0.085 Uiso 0.45 1 d R . P B 2
C44B C 0.5785(9) 0.1841(12) 0.6063(6) 0.065(4) Uani 0.45 1 d . . P B 2
H44D H 0.535978 0.195335 0.591376 0.098 Uiso 0.45 1 d R . P B 2
H44E H 0.577248 0.216215 0.635116 0.098 Uiso 0.45 1 d R . P B 2
H44F H 0.586138 0.110905 0.609646 0.098 Uiso 0.45 1 d R . P B 2
O2C O 0.6507(13) 0.184(2) 0.5604(9) 0.043(6) Uiso 0.1 1 d D . P C 3
H2C H 0.639525 0.218280 0.538410 0.064 Uiso 0.1 1 d R . P C 3
C44C C 0.5936(19) 0.157(4) 0.5844(16) 0.057(12) Uiso 0.1 1 d D . P C 3
H44G H 0.557914 0.139665 0.563971 0.086 Uiso 0.1 1 d R . P C 3
H44H H 0.603764 0.098385 0.602831 0.086 Uiso 0.1 1 d R . P C 3
H44I H 0.579164 0.214115 0.602831 0.086 Uiso 0.1 1 d R . P C 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 O1 2.1300(19) . ?
Ir1 N1 2.159(2) . ?
Ir1 N2 2.018(2) . ?
Ir1 N4 2.040(2) . ?
Ir1 C2 2.003(3) . ?
Ir1 C11 2.016(3) . ?
F1 C4 1.360(3) . ?
F2 C6 1.359(3) . ?
F3 C13 1.358(3) . ?
F4 C15 1.357(4) . ?
F5 C21 1.335(4) . ?
F6 C22 1.336(4) . ?
F7 C23 1.341(4) . ?
F8 C24 1.341(4) . ?
F9 C25 1.343(3) . ?
O1 C1 1.286(3) 5_666 ?
N1 N1 1.436(5) 5_666 ?
N1 C1 1.306(3) . ?
N2 C8 1.338(3) . ?
N2 C10 1.368(4) . ?
N3 C8 1.363(3) . ?
N3 C9 1.383(4) . ?
N3 C26 1.445(4) . ?
N4 C17 1.342(4) . ?
N4 C19 1.374(4) . ?
N5 C17 1.364(4) . ?
N5 C18 1.385(4) . ?
N5 C35 1.444(4) . ?
C1 C20 1.496(4) . ?
C2 C3 1.393(4) . ?
C2 C7 1.437(4) . ?
C3 C4 1.377(4) . ?
C4 C5 1.379(4) . ?
C5 C6 1.381(4) . ?
C6 C7 1.384(4) . ?
C7 C8 1.461(4) . ?
C9 C10 1.358(4) . ?
C11 C12 1.399(4) . ?
C11 C16 1.425(4) . ?
C12 C13 1.382(4) . ?
C13 C14 1.372(5) . ?
C14 C15 1.377(5) . ?
C15 C16 1.385(4) . ?
C16 C17 1.457(4) . ?
C18 C19 1.360(4) . ?
C20 C21 1.385(4) . ?
C20 C25 1.389(4) . ?
C21 C22 1.384(4) . ?
C22 C23 1.367(5) . ?
C23 C24 1.374(5) . ?
C24 C25 1.377(4) . ?
C26 C27 1.392(4) . ?
C26 C31 1.400(4) . ?
C27 C28 1.394(4) . ?
C27 C32 1.498(5) . ?
C28 C29 1.383(5) . ?
C29 C30 1.388(5) . ?
C29 C33 1.511(4) . ?
C30 C31 1.395(4) . ?
C31 C34 1.509(5) . ?
C35 C36 1.401(4) . ?
C35 C40 1.387(5) . ?
C36 C37 1.391(4) . ?
C36 C41 1.497(5) . ?
C37 C38 1.387(5) . ?
C38 C39 1.386(4) . ?
C38 C42 1.507(4) . ?
C39 C40 1.392(4) . ?
C40 C43 1.507(5) . ?
O2A C44A 1.44(2) . ?
O2B C44B 1.44(3) . ?
O2C C44C 1.408(19) . ?

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
O1 Ir1 N1 75.09(8) . . ?
N2 Ir1 O1 92.88(9) . . ?
N2 Ir1 N1 90.48(8) . . ?
N2 Ir1 N4 173.01(9) . . ?
N4 Ir1 O1 90.34(9) . . ?
N4 Ir1 N1 96.35(9) . . ?
C2 Ir1 O1 172.60(10) . . ?
C2 Ir1 N1 104.57(9) . . ?
C2 Ir1 N2 79.73(10) . . ?
C2 Ir1 N4 97.04(10) . . ?
C2 Ir1 C11 86.38(10) . . ?
C11 Ir1 O1 94.34(9) . . ?
C11 Ir1 N1 168.84(9) . . ?
C11 Ir1 N2 93.68(10) . . ?
C11 Ir1 N4 79.88(10) . . ?
C1 O1 Ir1 112.82(17) 5_666 . ?
N1 N1 Ir1 113.5(2) 5_666 . ?
C1 N1 Ir1 134.64(19) . . ?
C1 N1 N1 111.5(3) . 5_666 ?
C8 N2 Ir1 117.19(18) . . ?
C8 N2 C10 108.6(2) . . ?
C10 N2 Ir1 133.59(19) . . ?
C8 N3 C9 107.7(2) . . ?
C8 N3 C26 131.1(2) . . ?
C9 N3 C26 121.1(2) . . ?
C17 N4 Ir1 115.66(19) . . ?
C17 N4 C19 107.6(2) . . ?
C19 N4 Ir1 136.5(2) . . ?
C17 N5 C18 107.5(2) . . ?
C17 N5 C35 130.5(3) . . ?
C18 N5 C35 121.7(3) . . ?
O1 C1 N1 126.4(3) 5_666 . ?
O1 C1 C20 114.9(2) 5_666 . ?
N1 C1 C20 118.7(2) . . ?
C3 C2 Ir1 127.0(2) . . ?
C3 C2 C7 117.5(2) . . ?
C7 C2 Ir1 115.51(19) . . ?
C4 C3 C2 119.9(3) . . ?
F1 C4 C3 118.6(3) . . ?
F1 C4 C5 117.2(3) . . ?
C3 C4 C5 124.2(3) . . ?
C4 C5 C6 115.7(3) . . ?
F2 C6 C5 116.3(2) . . ?
F2 C6 C7 120.1(2) . . ?
C5 C6 C7 123.6(3) . . ?
C2 C7 C8 112.1(2) . . ?
C6 C7 C2 119.0(2) . . ?
C6 C7 C8 128.8(2) . . ?
N2 C8 N3 108.5(2) . . ?
N2 C8 C7 115.3(2) . . ?
N3 C8 C7 136.2(2) . . ?
C10 C9 N3 107.2(3) . . ?
C9 C10 N2 108.1(2) . . ?
C12 C11 Ir1 127.0(2) . . ?
C12 C11 C16 117.7(2) . . ?
C16 C11 Ir1 115.2(2) . . ?
C13 C12 C11 119.7(3) . . ?
F3 C13 C12 118.4(3) . . ?
F3 C13 C14 118.0(3) . . ?
C14 C13 C12 123.6(3) . . ?
C13 C14 C15 116.4(3) . . ?
F4 C15 C14 117.1(3) . . ?
F4 C15 C16 119.7(3) . . ?
C14 C15 C16 123.2(3) . . ?
C11 C16 C17 112.5(2) . . ?
C15 C16 C11 119.1(3) . . ?
C15 C16 C17 128.4(3) . . ?
N4 C17 N5 109.1(3) . . ?
N4 C17 C16 116.3(3) . . ?
N5 C17 C16 134.4(3) . . ?
C19 C18 N5 106.9(3) . . ?
C18 C19 N4 108.7(3) . . ?
C21 C20 C1 121.1(3) . . ?
C21 C20 C25 116.5(3) . . ?
C25 C20 C1 121.9(2) . . ?
F5 C21 C20 118.9(3) . . ?
F5 C21 C22 119.3(3) . . ?
C22 C21 C20 121.8(3) . . ?
F6 C22 C21 119.7(3) . . ?
F6 C22 C23 120.6(3) . . ?
C23 C22 C21 119.6(3) . . ?
F7 C23 C22 120.2(3) . . ?
F7 C23 C24 119.3(3) . . ?
C22 C23 C24 120.5(3) . . ?
F8 C24 C23 120.5(3) . . ?
F8 C24 C25 120.5(3) . . ?
C23 C24 C25 119.0(3) . . ?
F9 C25 C20 119.7(3) . . ?
F9 C25 C24 117.8(3) . . ?
C24 C25 C20 122.5(3) . . ?
C27 C26 N3 119.2(3) . . ?
C27 C26 C31 122.8(3) . . ?
C31 C26 N3 117.9(3) . . ?
C26 C27 C28 117.3(3) . . ?
C26 C27 C32 121.5(3) . . ?
C28 C27 C32 121.2(3) . . ?
C29 C28 C27 122.0(3) . . ?
C28 C29 C30 118.8(3) . . ?
C28 C29 C33 120.6(3) . . ?
C30 C29 C33 120.5(3) . . ?
C29 C30 C31 121.8(3) . . ?
C26 C31 C34 121.9(3) . . ?
C30 C31 C26 117.2(3) . . ?
C30 C31 C34 120.8(3) . . ?
C36 C35 N5 118.0(3) . . ?
C40 C35 N5 119.0(3) . . ?
C40 C35 C36 122.9(3) . . ?
C35 C36 C41 121.2(3) . . ?
C37 C36 C35 117.1(3) . . ?
C37 C36 C41 121.6(3) . . ?
C38 C37 C36 121.9(3) . . ?
C37 C38 C42 120.4(3) . . ?
C39 C38 C37 118.7(3) . . ?
C39 C38 C42 120.8(3) . . ?
C38 C39 C40 122.0(3) . . ?
C35 C40 C39 117.4(3) . . ?
C35 C40 C43 122.1(3) . . ?
C39 C40 C43 120.5(3) . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'

#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/methanol'
_exptl_crystal_preparation       Luminescent
