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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_7_16srv476
_database_code_depnum_ccdc_archive 'CCDC 1576081'
_audit_update_record             
;
2017-09-22 deposited with the CCDC.
2017-12-14 downloaded from the CCDC.
;
_audit_creation_date             2017-07-07
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.07.04 svn.r3439 for OlexSys, GUI svn.r5361)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H38 F4 Ir2 N6 O2, 3(C H2 Cl2)'
_chemical_formula_sum            'C61 H44 Cl6 F4 Ir2 N6 O2'
_chemical_formula_weight         1566.12
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6095(6)
_cell_length_b                   11.7334(7)
_cell_length_c                   12.4455(7)
_cell_angle_alpha                96.8996(19)
_cell_angle_beta                 98.3065(19)
_cell_angle_gamma                113.6703(18)
_cell_volume                     1376.67(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    120
_cell_measurement_theta_max      32.30
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.185
_exptl_absorpt_correction_T_max  0.4376
_exptl_absorpt_correction_T_min  0.3374
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
; SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) 
 was 0.1111 before and 0.0470 after correction. The Ratio of minimum to maximum 
 transmission is 0.4725. The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       trapetsoid
_exptl_crystal_F_000             760
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 0.0070
0.00 0.00 1.00 0.0290
1.00 -1.00 -1.00 0.0950
-1.00 1.00 1.00 0.0660
-1.00 -1.00 1.00 0.0420
0.00 -1.00 1.00 0.0890
0.00 1.00 0.00 0.0520
0.00 -1.00 0.00 0.0830
1.00 1.00 0.00 0.0330

_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.058
_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°, 10s exposure), every run at a different φ angle.
Crystal to detector distance 3.50 cm.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            73629
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        33.000
_diffrn_reflns_theta_max         34.337
_diffrn_reflns_theta_min         1.933
_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 0.990
_diffrn_measurement_device       '3-circle area detector diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_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                10071
_reflns_number_total             11421
_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         2.051
_refine_diff_density_min         -1.310
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         11421
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0270
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0320P)²+0.6340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0607
_refine_special_details          
;
 Two independent studies on different crystals showed a strong peak of 
 electron density (up to 5.5 e/Å³) at ca. 0.7 A° from the Ir atom.
 Including this into the refinement as a minor position of the Ir atom 
 with refined occupancy converged at 0.0203(6), reduced R1 from 
 3.05% to 2.70%, suggesting minor disorder (minor positions of lighter 
 atoms are impossible to trace) or polytypism. 
 DCM molecule Cl(3)C(31)H₂Cl(4) is disordered between two overlapping 
 positions related by an inversion centre.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Ir) = Uanis(Ir1)
3. Others
 Sof(Ir1)=1-FVAR(1)
 Sof(Ir)=FVAR(1)
 Fixed Sof: Cl3(0.5) Cl4(0.5) C31(0.5) HB(0.5) HC(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C30(H,HA), C31(HB,HC)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23),
  C25(H25), C27(H27), C29(H29)
;
_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 0.81434(2) 0.93517(2) 0.61721(2) 0.01242(4) Uani 0.9797(6) 1 d . . P . .
F1 F 0.9411(2) 1.4002(2) 0.24673(17) 0.0469(5) Uani 1 1 d . . . . .
F2 F 1.2807(2) 1.58666(15) 0.57797(18) 0.0467(5) Uani 1 1 d . . . . .
O O 0.88059(17) 1.11636(15) 0.56776(14) 0.0178(3) Uani 1 1 d . . . . .
N1 N 0.97058(18) 0.94193(16) 0.52007(15) 0.0148(3) Uani 1 1 d . . . . .
N2 N 0.64765(19) 0.86262(17) 0.48510(16) 0.0169(3) Uani 1 1 d . . . . .
N3 N 0.9683(2) 0.99853(19) 0.75665(16) 0.0189(3) Uani 1 1 d . . . . .
C1 C 0.9747(2) 1.13647(19) 0.50882(17) 0.0143(3) Uani 1 1 d . . . . .
C2 C 0.6659(2) 0.9511(2) 0.69208(19) 0.0178(4) Uani 1 1 d . . . . .
C3 C 0.6798(3) 1.0013(2) 0.8035(2) 0.0231(4) Uani 1 1 d . . . . .
H3 H 0.769775 1.037021 0.851939 0.028 Uiso 1 1 calc R . . . .
C4 C 0.5627(3) 0.9995(3) 0.8443(2) 0.0284(5) Uani 1 1 d . . . . .
H4 H 0.573944 1.033299 0.920151 0.034 Uiso 1 1 calc R . . . .
C5 C 0.4313(3) 0.9490(3) 0.7751(2) 0.0299(5) Uani 1 1 d . . . . .
H5 H 0.352244 0.946562 0.803918 0.036 Uiso 1 1 calc R . . . .
C6 C 0.4141(3) 0.9018(2) 0.6635(2) 0.0257(5) Uani 1 1 d . . . . .
H6 H 0.324163 0.869070 0.615415 0.031 Uiso 1 1 calc R . . . .
C7 C 0.5303(2) 0.9030(2) 0.62292(19) 0.0190(4) Uani 1 1 d . . . . .
C8 C 0.5229(2) 0.8566(2) 0.50647(19) 0.0181(4) Uani 1 1 d . . . . .
C9 C 0.4032(2) 0.8103(2) 0.4209(2) 0.0229(5) Uani 1 1 d . . . . .
H9 H 0.317123 0.808016 0.436060 0.028 Uiso 1 1 calc R . . . .
C10 C 0.4102(3) 0.7680(2) 0.3143(2) 0.0261(5) Uani 1 1 d . . . . .
H10 H 0.329052 0.735386 0.256028 0.031 Uiso 1 1 calc R . . . .
C11 C 0.5376(3) 0.7738(2) 0.2939(2) 0.0248(5) Uani 1 1 d . . . . .
H11 H 0.544877 0.744922 0.221402 0.030 Uiso 1 1 calc R . . . .
C12 C 0.6535(2) 0.8222(2) 0.38041(19) 0.0204(4) Uani 1 1 d . . . . .
H12 H 0.740857 0.827351 0.365770 0.024 Uiso 1 1 calc R . . . .
C13 C 0.7620(2) 0.7750(2) 0.67619(19) 0.0172(4) Uani 1 1 d . . . . .
C14 C 0.6454(2) 0.6570(2) 0.6333(2) 0.0209(4) Uani 1 1 d . . . . .
H14 H 0.585961 0.645312 0.564095 0.025 Uiso 1 1 calc R . . . .
C15 C 0.6160(3) 0.5580(2) 0.6901(2) 0.0262(5) Uani 1 1 d . . . . .
H15 H 0.537331 0.479205 0.658951 0.031 Uiso 1 1 calc R . . . .
C16 C 0.7002(3) 0.5724(2) 0.7923(2) 0.0282(5) Uani 1 1 d . . . . .
H16 H 0.678198 0.504286 0.831121 0.034 Uiso 1 1 calc R . . . .
C17 C 0.8163(3) 0.6870(2) 0.8371(2) 0.0256(5) Uani 1 1 d . . . . .
H17 H 0.874372 0.697490 0.906626 0.031 Uiso 1 1 calc R . . . .
C18 C 0.8475(2) 0.7868(2) 0.77963(19) 0.0200(4) Uani 1 1 d . . . . .
C19 C 0.9671(2) 0.9103(2) 0.81923(19) 0.0205(4) Uani 1 1 d . . . . .
C20 C 1.0768(3) 0.9423(3) 0.9109(2) 0.0273(5) Uani 1 1 d . . . . .
H20 H 1.078767 0.879776 0.952277 0.033 Uiso 1 1 calc R . . . .
C21 C 1.1822(3) 1.0643(3) 0.9414(2) 0.0309(6) Uani 1 1 d . . . . .
H21 H 1.256741 1.086309 1.003608 0.037 Uiso 1 1 calc R . . . .
C22 C 1.1777(3) 1.1544(3) 0.8800(2) 0.0289(5) Uani 1 1 d . . . . .
H22 H 1.247902 1.239414 0.900709 0.035 Uiso 1 1 calc R . . . .
C23 C 1.0699(3) 1.1187(2) 0.7886(2) 0.0234(4) Uani 1 1 d . . . . .
H23 H 1.066983 1.180441 0.746702 0.028 Uiso 1 1 calc R . . . .
C24 C 1.0261(2) 1.2613(2) 0.47323(18) 0.0161(4) Uani 1 1 d . . . . .
C25 C 0.9606(2) 1.2724(2) 0.3730(2) 0.0217(4) Uani 1 1 d . . . . .
H25 H 0.886564 1.200275 0.324583 0.026 Uiso 1 1 calc R . . . .
C26 C 1.0054(3) 1.3905(3) 0.3449(2) 0.0281(5) Uani 1 1 d . . . . .
C27 C 1.1124(3) 1.4977(2) 0.4112(3) 0.0310(6) Uani 1 1 d . . . . .
H27 H 1.142022 1.577953 0.389791 0.037 Uiso 1 1 calc R . . . .
C28 C 1.1746(3) 1.4828(2) 0.5102(2) 0.0287(5) Uani 1 1 d . . . . .
C29 C 1.1344(3) 1.3678(2) 0.5438(2) 0.0224(4) Uani 1 1 d . . . . .
H29 H 1.179235 1.361353 0.613106 0.027 Uiso 1 1 calc R . . . .
Cl1 Cl 0.33532(12) 0.48012(8) 0.84406(9) 0.0577(2) Uani 1 1 d . . . . .
Cl2 Cl 0.43575(12) 0.72908(9) 0.98347(7) 0.0581(3) Uani 1 1 d . . . . .
C30 C 0.4037(4) 0.6435(3) 0.8493(3) 0.0430(7) Uani 1 1 d . . . . .
H H 0.336407 0.662507 0.799263 0.052 Uiso 1 1 calc R . . . .
HA H 0.492747 0.671339 0.822574 0.052 Uiso 1 1 calc R . . . .
Cl3 Cl 0.9502(3) 1.3554(3) 0.9072(2) 0.0690(7) Uani 0.5 1 d . . P A -1
Cl4 Cl 1.0961(3) 1.6131(3) 1.0387(3) 0.0964(11) Uani 0.5 1 d . . P A -1
C31 C 0.9408(10) 1.4812(10) 1.0021(9) 0.064(2) Uiso 0.5 1 d . . P A -1
HB H 0.866513 1.503693 0.966573 0.076 Uiso 0.5 1 calc R . P A -1
HC H 0.914077 1.449761 1.069556 0.076 Uiso 0.5 1 calc R . P A -1
Ir1 Ir 0.8456(7) 0.9757(8) 0.6514(6) 0.01242(4) Uani 0.0203(6) 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir O 2.1522(16) . ?
Ir N1 2.1708(17) . ?
Ir N2 2.0422(19) . ?
Ir N3 2.032(2) . ?
Ir C2 2.001(2) . ?
Ir C13 1.998(2) . ?
F1 C26 1.351(3) . ?
F2 C28 1.357(3) . ?
O C1 1.286(2) . ?
N1 N1 1.438(3) 2_776 ?
N1 C1 1.312(3) 2_776 ?
N2 C8 1.363(3) . ?
N2 C12 1.351(3) . ?
N3 C19 1.366(3) . ?
N3 C23 1.352(3) . ?
C1 C24 1.491(3) . ?
C2 C3 1.402(3) . ?
C2 C7 1.415(3) . ?
C3 C4 1.402(3) . ?
C4 C5 1.380(4) . ?
C5 C6 1.389(4) . ?
C6 C7 1.394(3) . ?
C7 C8 1.465(3) . ?
C8 C9 1.399(3) . ?
C9 C10 1.382(4) . ?
C10 C11 1.387(4) . ?
C11 C12 1.380(3) . ?
C13 C14 1.410(3) . ?
C13 C18 1.421(3) . ?
C14 C15 1.384(3) . ?
C15 C16 1.395(4) . ?
C16 C17 1.388(4) . ?
C17 C18 1.397(3) . ?
C18 C19 1.457(3) . ?
C19 C20 1.400(3) . ?
C20 C21 1.380(4) . ?
C21 C22 1.388(4) . ?
C22 C23 1.380(4) . ?
C24 C25 1.385(3) . ?
C24 C29 1.395(3) . ?
C25 C26 1.380(3) . ?
C26 C27 1.373(4) . ?
C27 C28 1.377(4) . ?
C28 C29 1.379(3) . ?
Cl1 C30 1.745(3) . ?
Cl2 C30 1.752(3) . ?
Cl3 C31 1.821(10) . ?
Cl4 C31 1.698(10) . ?

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 74.79(6) . . ?
N2 Ir O 89.01(7) . . ?
N2 Ir N1 95.33(7) . . ?
N3 Ir O 94.76(7) . . ?
N3 Ir N1 88.94(7) . . ?
N3 Ir N2 174.93(7) . . ?
C2 Ir O 95.99(7) . . ?
C2 Ir N1 169.97(7) . . ?
C2 Ir N2 80.34(9) . . ?
C2 Ir N3 95.87(9) . . ?
C13 Ir O 175.10(8) . . ?
C13 Ir N1 106.62(7) . . ?
C13 Ir N2 95.49(8) . . ?
C13 Ir N3 80.64(9) . . ?
C13 Ir C2 82.89(8) . . ?
C1 O Ir 113.50(13) . . ?
N1 N1 Ir 113.64(16) 2_776 . ?
C1 N1 Ir 133.89(14) 2_776 . ?
C1 N1 N1 112.5(2) 2_776 2_776 ?
C8 N2 Ir 116.17(15) . . ?
C12 N2 Ir 124.83(15) . . ?
C12 N2 C8 119.0(2) . . ?
C19 N3 Ir 115.86(16) . . ?
C23 N3 Ir 124.58(16) . . ?
C23 N3 C19 119.5(2) . . ?
O C1 N1 125.59(19) . 2_776 ?
O C1 C24 115.97(18) . . ?
N1 C1 C24 118.43(18) 2_776 . ?
C3 C2 Ir 128.04(18) . . ?
C3 C2 C7 117.1(2) . . ?
C7 C2 Ir 114.84(16) . . ?
C2 C3 C4 120.9(2) . . ?
C5 C4 C3 120.5(2) . . ?
C4 C5 C6 120.3(2) . . ?
C5 C6 C7 119.3(2) . . ?
C2 C7 C8 114.80(19) . . ?
C6 C7 C2 121.9(2) . . ?
C6 C7 C8 123.3(2) . . ?
N2 C8 C7 113.75(19) . . ?
N2 C8 C9 120.4(2) . . ?
C9 C8 C7 125.9(2) . . ?
C10 C9 C8 120.1(2) . . ?
C9 C10 C11 118.9(2) . . ?
C12 C11 C10 119.0(2) . . ?
N2 C12 C11 122.6(2) . . ?
C14 C13 Ir 128.23(17) . . ?
C14 C13 C18 116.9(2) . . ?
C18 C13 Ir 114.60(16) . . ?
C15 C14 C13 121.2(2) . . ?
C14 C15 C16 120.9(2) . . ?
C17 C16 C15 119.6(2) . . ?
C16 C17 C18 119.8(2) . . ?
C13 C18 C19 114.4(2) . . ?
C17 C18 C13 121.6(2) . . ?
C17 C18 C19 124.0(2) . . ?
N3 C19 C18 114.1(2) . . ?
N3 C19 C20 119.8(2) . . ?
C20 C19 C18 126.1(2) . . ?
C21 C20 C19 120.2(2) . . ?
C20 C21 C22 119.1(2) . . ?
C23 C22 C21 119.0(2) . . ?
N3 C23 C22 122.1(2) . . ?
C25 C24 C1 119.8(2) . . ?
C25 C24 C29 120.3(2) . . ?
C29 C24 C1 119.9(2) . . ?
C26 C25 C24 118.5(2) . . ?
F1 C26 C25 118.0(3) . . ?
F1 C26 C27 118.7(2) . . ?
C27 C26 C25 123.3(2) . . ?
C26 C27 C28 116.5(2) . . ?
F2 C28 C27 118.2(2) . . ?
F2 C28 C29 118.5(3) . . ?
C27 C28 C29 123.3(2) . . ?
C28 C29 C24 118.2(2) . . ?
Cl1 C30 Cl2 112.2(2) . . ?
Cl4 C31 Cl3 112.2(5) . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_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_13_17srv087
_database_code_depnum_ccdc_archive 'CCDC 1576095'
_audit_update_record             
;
2017-09-22 deposited with the CCDC.
2017-12-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_13_17srv087         
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note
RESPONSE: Reflections obscured by the beam stop
;
# Added during the CSD deposition process: Friday 22 September 2017 03:37 PM
# end Validation Reply Form

_audit_creation_date             2017-06-06
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C118 H104 F18 Ir2 N6 O6, 2.25(C Cl2 D2)'
_chemical_formula_sum            'C120.25 H104 Cl4.5 D4.5 F18 Ir2 N6 O6'
_chemical_formula_weight         2624.08
_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'
D D 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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.5810(8)
_cell_length_b                   17.1571(9)
_cell_length_c                   19.9803(10)
_cell_angle_alpha                82.3655(16)
_cell_angle_beta                 83.9971(17)
_cell_angle_gamma                89.7030(17)
_cell_volume                     5602.5(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9728
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.92
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.891
_shelx_estimated_absorpt_T_min   0.672
_exptl_absorpt_coefficient_mu    2.568
_exptl_absorpt_correction_T_max  0.9117
_exptl_absorpt_correction_T_min  0.7575
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0759 before and 0.0538 after correction. The Ratio of minimum to maximum transmission is 0.8309. 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    1.556
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2625
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 0.00 0.0230
-1.00 0.00 0.00 0.0200
0.00 -1.00 1.00 0.0740
0.00 1.00 -1.00 0.0490
0.00 1.00 1.00 0.0440
0.00 -1.00 -1.00 0.0120

_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.046
_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°, 60s exposure), every run at a different φ angle.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            98934
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.068
_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       ω-scan
_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                19552
_reflns_number_total             25715
_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, 2016)'
_computing_data_collection       'APEX3 v.2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2016)'
_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         1.967
_refine_diff_density_min         -1.130
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1462
_refine_ls_number_reflns         25715
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0240P)²+17.4410P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0831
_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. Restrained distances
 Cl8-C4S \\sim Cl7-C4S
 with sigma of 0.02
3. Others
 Fixed Sof: Cl3(0.6) Cl4(0.6) C2S(0.6) D2SA(0.6) D2SB(0.6) Cl5(0.4) Cl6(0.4)
 C3S(0.4) D3SA(0.4) D3SB(0.4) Cl7(0.25) Cl8(0.25) C4S(0.25) D4SA(0.25)
 D4SB(0.25)
4.a Ternary CH refined with riding coordinates:
 C68(H68), C83(H83), C98(H98), C113(H113)
4.b Secondary CH2 refined with riding coordinates:
 C67(H67A,H67B), C69(H69A,H69B), C70(H70A,H70B), C71(H71A,H71B), C72(H72A,
 H72B), C73(H73A,H73B), C82(H82A,H82B), C84(H84A,H84B), C85(H85A,H85B),
 C86(H86A,H86B), C87(H87A,H87B), C88(H88A,H88B), C97(H97A,H97B), C99(H99A,H99B),
  C100(H10A,H10B), C101(H10C,H10D), C102(H10E,H10F), C103(H10G,H10H), C112(H11G,
 H11H), C114(H11I,H11J), C115(H11K,H11L), C116(H11M,H11N), C117(H11O,H11P),
 C118(H11Q,H11R), C1S(D1SA,D1SB), C2S(D2SA,D2SB), C3S(D3SA,D3SB), C4S(D4SA,D4SB)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C10(H10), C12(H12), C13(H13), C15(H15), C17(H17), C21(H21),
 C23(H23), C24(H24), C26(H26), C28(H28), C32(H32), C34(H34), C35(H35), C37(H37),
  C39(H39), C43(H43), C45(H45), C46(H46), C61(H61), C63(H63), C76(H76),
 C78(H78), C91(H91), C93(H93), C106(H106), C108(H108)
4.d Idealised Me refined as rotating group:
 C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C80(H80A,H80B,H80C), C81(H81A,H81B,
 H81C), C95(H95A,H95B,H95C), C96(H96A,H96B,H96C), C110(H11A,H11B,H11C),
 C111(H11D,H11E,H11F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.46845(2) 0.13978(2) 0.27668(2) 0.01312(4) Uani 1 1 d . . . . .
Ir2 Ir 0.69329(2) 0.34397(2) 0.21583(2) 0.01669(4) Uani 1 1 d . . . . .
F1 F 0.22754(15) 0.10522(17) 0.11943(14) 0.0367(7) Uani 1 1 d . . . . .
F2 F 0.43345(15) -0.08093(14) 0.12531(13) 0.0284(6) Uani 1 1 d . . . . .
F3 F 0.36260(16) -0.13154(14) 0.42753(13) 0.0312(6) Uani 1 1 d . . . . .
F4 F 0.20149(16) 0.09021(15) 0.44316(15) 0.0402(7) Uani 1 1 d . . . . .
F5 F 0.96136(17) 0.41322(19) 0.04030(16) 0.0483(8) Uani 1 1 d . . . . .
F6 F 0.74424(17) 0.58620(17) 0.02630(14) 0.0395(7) Uani 1 1 d . . . . .
F7 F 0.74694(18) 0.57334(15) 0.36622(14) 0.0392(7) Uani 1 1 d . . . . .
F8 F 0.88965(16) 0.33967(16) 0.40530(13) 0.0340(6) Uani 1 1 d . . . . .
F9 F 0.44104(15) 0.30834(16) 0.11006(13) 0.0319(6) Uani 1 1 d . . . . .
F10 F 0.36719(16) 0.24525(18) 0.01517(13) 0.0376(7) Uani 1 1 d . . . . .
F11 F 0.42809(16) 0.11565(16) -0.03332(13) 0.0335(6) Uani 1 1 d . . . . .
F12 F 0.56641(17) 0.04836(15) 0.01241(13) 0.0342(6) Uani 1 1 d . . . . .
F13 F 0.64167(14) 0.11421(14) 0.10378(12) 0.0236(5) Uani 1 1 d . . . . .
F14 F 0.70344(15) 0.15119(14) 0.40000(13) 0.0287(6) Uani 1 1 d . . . . .
F15 F 0.78029(17) 0.20651(17) 0.49695(14) 0.0400(7) Uani 1 1 d . . . . .
F16 F 0.7378(2) 0.34752(18) 0.53669(14) 0.0529(9) Uani 1 1 d . . . . .
F17 F 0.6208(2) 0.43389(17) 0.47828(15) 0.0492(8) Uani 1 1 d . . . . .
F18 F 0.54591(16) 0.38031(14) 0.37925(13) 0.0305(6) Uani 1 1 d . . . . .
O1 O 0.53349(17) 0.17550(16) 0.35419(13) 0.0181(6) Uani 1 1 d . . . . .
O2 O 0.64749(16) 0.28703(16) 0.13956(13) 0.0184(6) Uani 1 1 d . . . . .
O3 O 0.8588(2) -0.30827(18) 0.14249(16) 0.0322(8) Uani 1 1 d . . . . .
O4 O 0.01959(17) 0.53586(17) 0.41290(16) 0.0264(7) Uani 1 1 d . . . . .
O5 O 0.30046(19) 0.77930(18) 0.03516(16) 0.0307(7) Uani 1 1 d . . . . .
O6 O 1.1343(2) -0.0708(2) 0.33820(17) 0.0393(9) Uani 1 1 d . . . . .
N1 N 0.5539(2) 0.22872(18) 0.22505(16) 0.0157(7) Uani 1 1 d . . . . .
N2 N 0.59867(19) 0.26502(19) 0.27052(16) 0.0155(7) Uani 1 1 d . . . . .
N3 N 0.54791(19) 0.05446(18) 0.25188(16) 0.0155(7) Uani 1 1 d . . . . .
N4 N 0.38054(19) 0.21702(18) 0.30168(16) 0.0157(7) Uani 1 1 d . . . . .
N5 N 0.6178(2) 0.43316(19) 0.18806(17) 0.0187(7) Uani 1 1 d . . . . .
N6 N 0.7752(2) 0.2613(2) 0.24494(17) 0.0196(7) Uani 1 1 d . . . . .
C1 C 0.5843(2) 0.2453(2) 0.1620(2) 0.0153(8) Uani 1 1 d . . . . .
C2 C 0.5818(2) 0.2332(2) 0.33313(19) 0.0142(8) Uani 1 1 d . . . . .
C3 C 0.4097(2) 0.0968(2) 0.20734(19) 0.0158(8) Uani 1 1 d . . . . .
C4 C 0.3354(3) 0.1223(2) 0.1844(2) 0.0221(9) Uani 1 1 d . . . . .
H4 H 0.3104 0.1684 0.1981 0.026 Uiso 1 1 calc R . . . .
C5 C 0.2995(3) 0.0797(3) 0.1420(2) 0.0243(9) Uani 1 1 d . . . . .
C6 C 0.3303(3) 0.0118(3) 0.1207(2) 0.0235(9) Uani 1 1 d . . . . .
H6 H 0.3035 -0.0166 0.0917 0.028 Uiso 1 1 calc R . . . .
C7 C 0.4025(2) -0.0124(2) 0.1440(2) 0.0193(9) Uani 1 1 d . . . . .
C8 C 0.4443(2) 0.0279(2) 0.18531(19) 0.0161(8) Uani 1 1 d . . . . .
C9 C 0.5231(2) 0.0059(2) 0.20860(19) 0.0164(8) Uani 1 1 d . . . . .
C10 C 0.5732(2) -0.0547(2) 0.1903(2) 0.0198(9) Uani 1 1 d . . . . .
H10 H 0.5559 -0.0880 0.1601 0.024 Uiso 1 1 calc R . . . .
C11 C 0.6474(2) -0.0675(2) 0.2151(2) 0.0204(9) Uani 1 1 d . . . . .
C12 C 0.6707(2) -0.0171(2) 0.2588(2) 0.0214(9) Uani 1 1 d . . . . .
H12 H 0.7215 -0.0238 0.2768 0.026 Uiso 1 1 calc R . . . .
C13 C 0.6201(2) 0.0424(2) 0.2759(2) 0.0189(9) Uani 1 1 d . . . . .
H13 H 0.6368 0.0762 0.3059 0.023 Uiso 1 1 calc R . . . .
C14 C 0.3949(2) 0.0677(2) 0.34203(19) 0.0163(8) Uani 1 1 d . . . . .
C15 C 0.4065(2) -0.0126(2) 0.3621(2) 0.0185(8) Uani 1 1 d . . . . .
H15 H 0.4531 -0.0384 0.3441 0.022 Uiso 1 1 calc R . . . .
C16 C 0.3496(3) -0.0534(2) 0.4081(2) 0.0226(9) Uani 1 1 d . . . . .
C17 C 0.2802(3) -0.0212(2) 0.4357(2) 0.0263(10) Uani 1 1 d . . . . .
H17 H 0.2416 -0.0516 0.4668 0.032 Uiso 1 1 calc R . . . .
C18 C 0.2695(3) 0.0576(3) 0.4158(2) 0.0256(10) Uani 1 1 d . . . . .
C19 C 0.3249(2) 0.1037(2) 0.3704(2) 0.0174(8) Uani 1 1 d . . . . .
C20 C 0.3186(2) 0.1884(2) 0.3482(2) 0.0180(8) Uani 1 1 d . . . . .
C21 C 0.2585(3) 0.2389(2) 0.3704(2) 0.0223(9) Uani 1 1 d . . . . .
H21 H 0.2158 0.2188 0.4035 0.027 Uiso 1 1 calc R . . . .
C22 C 0.2601(2) 0.3180(2) 0.3449(2) 0.0207(9) Uani 1 1 d . . . . .
C23 C 0.3222(3) 0.3448(2) 0.2949(2) 0.0252(10) Uani 1 1 d . . . . .
H23 H 0.3243 0.3983 0.2748 0.030 Uiso 1 1 calc R . . . .
C24 C 0.3807(3) 0.2929(2) 0.2750(2) 0.0201(9) Uani 1 1 d . . . . .
H24 H 0.4229 0.3116 0.2409 0.024 Uiso 1 1 calc R . . . .
C25 C 0.7674(3) 0.4075(2) 0.1440(2) 0.0211(9) Uani 1 1 d . . . . .
C26 C 0.8463(3) 0.3876(3) 0.1197(2) 0.0281(10) Uani 1 1 d . . . . .
H26 H 0.8721 0.3430 0.1412 0.034 Uiso 1 1 calc R . . . .
C27 C 0.8858(3) 0.4335(3) 0.0643(2) 0.0317(11) Uani 1 1 d . . . . .
C28 C 0.8532(3) 0.5008(3) 0.0323(2) 0.0349(12) Uani 1 1 d . . . . .
H28 H 0.8825 0.5324 -0.0049 0.042 Uiso 1 1 calc R . . . .
C29 C 0.7765(3) 0.5197(3) 0.0568(2) 0.0291(10) Uani 1 1 d . . . . .
C30 C 0.7313(3) 0.4745(3) 0.1110(2) 0.0225(9) Uani 1 1 d . . . . .
C31 C 0.6466(3) 0.4885(2) 0.1358(2) 0.0202(9) Uani 1 1 d . . . . .
C32 C 0.5960(3) 0.5470(2) 0.1108(2) 0.0237(9) Uani 1 1 d . . . . .
H32 H 0.6162 0.5852 0.0741 0.028 Uiso 1 1 calc R . . . .
C33 C 0.5158(3) 0.5509(2) 0.1387(2) 0.0221(9) Uani 1 1 d . . . . .
C34 C 0.4897(3) 0.4963(2) 0.1938(2) 0.0237(9) Uani 1 1 d . . . . .
H34 H 0.4360 0.4986 0.2154 0.028 Uiso 1 1 calc R . . . .
C35 C 0.5414(3) 0.4388(2) 0.2173(2) 0.0211(9) Uani 1 1 d . . . . .
H35 H 0.5227 0.4017 0.2554 0.025 Uiso 1 1 calc R . . . .
C36 C 0.7413(3) 0.3961(2) 0.28530(19) 0.0185(9) Uani 1 1 d . . . . .
C37 C 0.7237(3) 0.4719(2) 0.3027(2) 0.0235(9) Uani 1 1 d . . . . .
H37 H 0.6842 0.5033 0.2810 0.028 Uiso 1 1 calc R . . . .
C38 C 0.7638(3) 0.4999(2) 0.3509(2) 0.0264(10) Uani 1 1 d . . . . .
C39 C 0.8210(3) 0.4575(3) 0.3859(2) 0.0298(11) Uani 1 1 d . . . . .
H39 H 0.8474 0.4783 0.4198 0.036 Uiso 1 1 calc R . . . .
C40 C 0.8374(3) 0.3842(3) 0.3690(2) 0.0267(10) Uani 1 1 d . . . . .
C41 C 0.8020(3) 0.3524(2) 0.3182(2) 0.0222(9) Uani 1 1 d . . . . .
C42 C 0.8212(3) 0.2762(2) 0.2949(2) 0.0230(9) Uani 1 1 d . . . . .
C43 C 0.8796(3) 0.2227(3) 0.3159(2) 0.0256(10) Uani 1 1 d . . . . .
H43 H 0.9104 0.2328 0.3514 0.031 Uiso 1 1 calc R . . . .
C44 C 0.8934(3) 0.1550(3) 0.2862(2) 0.0272(10) Uani 1 1 d . . . . .
C45 C 0.8443(3) 0.1409(3) 0.2363(2) 0.0296(10) Uani 1 1 d . . . . .
H45 H 0.8510 0.0942 0.2156 0.036 Uiso 1 1 calc R . . . .
C46 C 0.7868(3) 0.1940(2) 0.2171(2) 0.0243(9) Uani 1 1 d . . . . .
H46 H 0.7539 0.1834 0.1832 0.029 Uiso 1 1 calc R . . . .
C47 C 0.5421(2) 0.2118(2) 0.10993(19) 0.0160(8) Uani 1 1 d . . . . .
C48 C 0.4729(2) 0.2447(2) 0.0856(2) 0.0203(9) Uani 1 1 d . . . . .
C49 C 0.4342(2) 0.2123(3) 0.0379(2) 0.0234(9) Uani 1 1 d . . . . .
C50 C 0.4657(3) 0.1463(3) 0.0133(2) 0.0230(9) Uani 1 1 d . . . . .
C51 C 0.5355(3) 0.1129(2) 0.0356(2) 0.0201(9) Uani 1 1 d . . . . .
C52 C 0.5736(2) 0.1470(2) 0.08258(19) 0.0168(8) Uani 1 1 d . . . . .
C53 C 0.6239(2) 0.2653(2) 0.3864(2) 0.0188(9) Uani 1 1 d . . . . .
C54 C 0.6821(3) 0.2214(2) 0.4189(2) 0.0225(9) Uani 1 1 d . . . . .
C55 C 0.7213(3) 0.2484(3) 0.4690(2) 0.0301(11) Uani 1 1 d . . . . .
C56 C 0.6995(3) 0.3201(3) 0.4888(2) 0.0331(12) Uani 1 1 d . . . . .
C57 C 0.6411(3) 0.3638(3) 0.4587(2) 0.0321(11) Uani 1 1 d . . . . .
C58 C 0.6032(3) 0.3370(3) 0.4081(2) 0.0240(10) Uani 1 1 d . . . . .
C59 C 0.6999(2) -0.1338(2) 0.1957(2) 0.0207(9) Uani 1 1 d . . . . .
C60 C 0.7005(3) -0.2042(3) 0.2392(2) 0.0243(9) Uani 1 1 d . . . . .
C61 C 0.7519(3) -0.2647(3) 0.2215(2) 0.0264(10) Uani 1 1 d . . . . .
H61 H 0.7517 -0.3131 0.2508 0.032 Uiso 1 1 calc R . . . .
C62 C 0.8027(3) -0.2548(3) 0.1619(2) 0.0255(10) Uani 1 1 d . . . . .
C63 C 0.7993(3) -0.1863(3) 0.1173(2) 0.0262(10) Uani 1 1 d . . . . .
H63 H 0.8320 -0.1811 0.0750 0.031 Uiso 1 1 calc R . . . .
C64 C 0.7491(3) -0.1253(3) 0.1333(2) 0.0246(9) Uani 1 1 d . . . . .
C65 C 0.6468(3) -0.2163(3) 0.3056(2) 0.0365(12) Uani 1 1 d . . . . .
H65A H 0.6629 -0.1794 0.3354 0.055 Uiso 1 1 calc GR . . . .
H65B H 0.6524 -0.2703 0.3276 0.055 Uiso 1 1 calc GR . . . .
H65C H 0.5902 -0.2070 0.2970 0.055 Uiso 1 1 calc GR . . . .
C66 C 0.7490(3) -0.0501(3) 0.0840(2) 0.0365(12) Uani 1 1 d . . . . .
H66A H 0.6940 -0.0400 0.0714 0.055 Uiso 1 1 calc GR . . . .
H66B H 0.7857 -0.0557 0.0432 0.055 Uiso 1 1 calc GR . . . .
H66C H 0.7673 -0.0062 0.1055 0.055 Uiso 1 1 calc GR . . . .
C67 C 0.8736(3) -0.3749(3) 0.1909(2) 0.0290(10) Uani 1 1 d . . . . .
H67A H 0.8294 -0.4142 0.1941 0.035 Uiso 1 1 calc R . . . .
H67B H 0.8757 -0.3584 0.2363 0.035 Uiso 1 1 calc R . . . .
C68 C 0.9541(3) -0.4104(2) 0.1674(2) 0.0244(9) Uani 1 1 d . . . . .
H68 H 0.9521 -0.4207 0.1194 0.029 Uiso 1 1 calc R . . . .
C69 C 1.0251(3) -0.3558(3) 0.1686(2) 0.0311(11) Uani 1 1 d . . . . .
H69A H 1.0264 -0.3426 0.2153 0.037 Uiso 1 1 calc R . . . .
H69B H 1.0179 -0.3064 0.1382 0.037 Uiso 1 1 calc R . . . .
C70 C 1.1055(3) -0.3932(3) 0.1461(3) 0.0372(12) Uani 1 1 d . . . . .
H70A H 1.1072 -0.3998 0.0975 0.045 Uiso 1 1 calc R . . . .
H70B H 1.1507 -0.3577 0.1511 0.045 Uiso 1 1 calc R . . . .
C71 C 1.1165(3) -0.4728(3) 0.1877(3) 0.0396(12) Uani 1 1 d . . . . .
H71A H 1.1667 -0.4974 0.1692 0.048 Uiso 1 1 calc R . . . .
H71B H 1.1224 -0.4654 0.2352 0.048 Uiso 1 1 calc R . . . .
C72 C 1.0451(3) -0.5266(3) 0.1862(3) 0.0392(12) Uani 1 1 d . . . . .
H72A H 1.0525 -0.5768 0.2155 0.047 Uiso 1 1 calc R . . . .
H72B H 1.0426 -0.5383 0.1392 0.047 Uiso 1 1 calc R . . . .
C73 C 0.9656(3) -0.4889(3) 0.2108(3) 0.0317(11) Uani 1 1 d . . . . .
H73A H 0.9197 -0.5246 0.2081 0.038 Uiso 1 1 calc R . . . .
H73B H 0.9664 -0.4805 0.2588 0.038 Uiso 1 1 calc R . . . .
C74 C 0.1967(2) 0.3738(2) 0.3676(2) 0.0206(9) Uani 1 1 d . . . . .
C75 C 0.2175(3) 0.4363(3) 0.4007(2) 0.0272(10) Uani 1 1 d . . . . .
C76 C 0.1587(3) 0.4914(3) 0.4172(2) 0.0254(10) Uani 1 1 d . . . . .
H76 H 0.1725 0.5337 0.4402 0.030 Uiso 1 1 calc R . . . .
C77 C 0.0810(3) 0.4844(2) 0.4002(2) 0.0220(9) Uani 1 1 d . . . . .
C78 C 0.0603(3) 0.4221(2) 0.3683(2) 0.0239(9) Uani 1 1 d . . . . .
H78 H 0.0064 0.4175 0.3572 0.029 Uiso 1 1 calc R . . . .
C79 C 0.1171(3) 0.3657(2) 0.3520(2) 0.0242(9) Uani 1 1 d . . . . .
C80 C 0.3017(3) 0.4456(3) 0.4213(3) 0.0482(15) Uani 1 1 d . . . . .
H80A H 0.3267 0.3937 0.4293 0.072 Uiso 1 1 calc GR . . . .
H80B H 0.2983 0.4702 0.4630 0.072 Uiso 1 1 calc GR . . . .
H80C H 0.3347 0.4787 0.3850 0.072 Uiso 1 1 calc GR . . . .
C81 C 0.0912(3) 0.2981(3) 0.3175(3) 0.0334(11) Uani 1 1 d . . . . .
H81A H 0.1307 0.2919 0.2786 0.050 Uiso 1 1 calc GR . . . .
H81B H 0.0377 0.3090 0.3018 0.050 Uiso 1 1 calc GR . . . .
H81C H 0.0884 0.2496 0.3497 0.050 Uiso 1 1 calc GR . . . .
C82 C 0.0393(3) 0.6059(3) 0.4403(2) 0.0263(10) Uani 1 1 d . . . . .
H82A H 0.0848 0.6343 0.4112 0.032 Uiso 1 1 calc R . . . .
H82B H 0.0562 0.5918 0.4864 0.032 Uiso 1 1 calc R . . . .
C83 C -0.0345(3) 0.6581(3) 0.4434(2) 0.0268(10) Uani 1 1 d . . . . .
H83 H -0.0782 0.6294 0.4754 0.032 Uiso 1 1 calc R . . . .
C84 C -0.0127(3) 0.7325(3) 0.4723(2) 0.0330(11) Uani 1 1 d . . . . .
H84A H 0.0055 0.7179 0.5179 0.040 Uiso 1 1 calc R . . . .
H84B H 0.0326 0.7604 0.4426 0.040 Uiso 1 1 calc R . . . .
C85 C -0.0853(3) 0.7872(3) 0.4775(3) 0.0420(13) Uani 1 1 d . . . . .
H85A H -0.1286 0.7614 0.5108 0.050 Uiso 1 1 calc R . . . .
H85B H -0.0689 0.8361 0.4939 0.050 Uiso 1 1 calc R . . . .
C86 C -0.1178(4) 0.8075(3) 0.4095(3) 0.0519(16) Uani 1 1 d . . . . .
H86A H -0.0768 0.8390 0.3777 0.062 Uiso 1 1 calc R . . . .
H86B H -0.1670 0.8400 0.4150 0.062 Uiso 1 1 calc R . . . .
C87 C -0.1387(4) 0.7338(3) 0.3797(4) 0.0564(17) Uani 1 1 d . . . . .
H87A H -0.1553 0.7490 0.3336 0.068 Uiso 1 1 calc R . . . .
H87B H -0.1850 0.7061 0.4082 0.068 Uiso 1 1 calc R . . . .
C88 C -0.0663(3) 0.6786(3) 0.3758(3) 0.0342(11) Uani 1 1 d . . . . .
H88A H -0.0829 0.6297 0.3594 0.041 Uiso 1 1 calc R . . . .
H88B H -0.0226 0.7040 0.3427 0.041 Uiso 1 1 calc R . . . .
C89 C 0.4593(3) 0.6106(2) 0.1093(2) 0.0247(9) Uani 1 1 d . . . . .
C90 C 0.4675(3) 0.6895(2) 0.1187(2) 0.0224(9) Uani 1 1 d . . . . .
C91 C 0.4117(3) 0.7428(2) 0.0935(2) 0.0237(9) Uani 1 1 d . . . . .
H91 H 0.4152 0.7962 0.1010 0.028 Uiso 1 1 calc R . . . .
C92 C 0.3509(3) 0.7204(2) 0.0576(2) 0.0249(10) Uani 1 1 d . . . . .
C93 C 0.3442(3) 0.6423(3) 0.0465(2) 0.0269(10) Uani 1 1 d . . . . .
H93 H 0.3036 0.6270 0.0204 0.032 Uiso 1 1 calc R . . . .
C94 C 0.3972(3) 0.5870(3) 0.0739(2) 0.0281(10) Uani 1 1 d . . . . .
C95 C 0.5351(3) 0.7169(3) 0.1558(2) 0.0319(11) Uani 1 1 d . . . . .
H95A H 0.5863 0.7186 0.1263 0.048 Uiso 1 1 calc GR . . . .
H95B H 0.5398 0.6804 0.1972 0.048 Uiso 1 1 calc GR . . . .
H95C H 0.5227 0.7696 0.1678 0.048 Uiso 1 1 calc GR . . . .
C96 C 0.3870(4) 0.5024(3) 0.0634(3) 0.0459(14) Uani 1 1 d . . . . .
H96A H 0.3649 0.4717 0.1063 0.069 Uiso 1 1 calc GR . . . .
H96B H 0.4398 0.4812 0.0483 0.069 Uiso 1 1 calc GR . . . .
H96C H 0.3497 0.4992 0.0289 0.069 Uiso 1 1 calc GR . . . .
C97 C 0.2286(3) 0.7581(3) 0.0080(2) 0.0301(11) Uani 1 1 d . . . . .
H97A H 0.2028 0.7113 0.0363 0.036 Uiso 1 1 calc R . . . .
H97B H 0.2421 0.7453 -0.0387 0.036 Uiso 1 1 calc R . . . .
C98 C 0.1709(3) 0.8272(3) 0.0074(3) 0.0343(11) Uani 1 1 d . . . . .
H98 H 0.1971 0.8728 -0.0234 0.041 Uiso 1 1 calc R . . . .
C99 C 0.0924(3) 0.8062(3) -0.0202(3) 0.0452(14) Uani 1 1 d . . . . .
H99A H 0.1047 0.7956 -0.0677 0.054 Uiso 1 1 calc R . . . .
H99B H 0.0689 0.7576 0.0070 0.054 Uiso 1 1 calc R . . . .
C100 C 0.0303(4) 0.8718(4) -0.0179(4) 0.0645(19) Uani 1 1 d . . . . .
H10A H 0.0508 0.9182 -0.0498 0.077 Uiso 1 1 calc R . . . .
H10B H -0.0208 0.8541 -0.0328 0.077 Uiso 1 1 calc R . . . .
C101 C 0.0135(3) 0.8949(4) 0.0526(4) 0.0586(18) Uani 1 1 d . . . . .
H10C H -0.0126 0.8502 0.0837 0.070 Uiso 1 1 calc R . . . .
H10D H -0.0246 0.9397 0.0515 0.070 Uiso 1 1 calc R . . . .
C102 C 0.0910(3) 0.9181(3) 0.0793(4) 0.0551(17) Uani 1 1 d . . . . .
H10E H 0.0788 0.9301 0.1264 0.066 Uiso 1 1 calc R . . . .
H10F H 0.1144 0.9660 0.0510 0.066 Uiso 1 1 calc R . . . .
C103 C 0.1527(3) 0.8510(3) 0.0781(3) 0.0387(12) Uani 1 1 d . . . . .
H10G H 0.2036 0.8679 0.0938 0.046 Uiso 1 1 calc R . . . .
H10H H 0.1310 0.8049 0.1098 0.046 Uiso 1 1 calc R . . . .
C104 C 0.9606(3) 0.1001(3) 0.3028(2) 0.0283(10) Uani 1 1 d . . . . .
C105 C 1.0299(3) 0.1009(3) 0.2567(2) 0.0300(10) Uani 1 1 d . . . . .
C106 C 1.0908(3) 0.0463(3) 0.2684(2) 0.0330(11) Uani 1 1 d . . . . .
H106 H 1.1385 0.0477 0.2375 0.040 Uiso 1 1 calc R . . . .
C107 C 1.0821(3) -0.0104(3) 0.3251(2) 0.0316(11) Uani 1 1 d . . . . .
C108 C 1.0148(3) -0.0091(3) 0.3722(3) 0.0385(12) Uani 1 1 d . . . . .
H108 H 1.0104 -0.0462 0.4122 0.046 Uiso 1 1 calc R . . . .
C109 C 0.9539(3) 0.0454(3) 0.3619(3) 0.0370(12) Uani 1 1 d . . . . .
C110 C 1.0413(3) 0.1613(3) 0.1935(3) 0.0412(13) Uani 1 1 d . . . . .
H11A H 1.0053 0.1483 0.1605 0.062 Uiso 1 1 calc GR . . . .
H11B H 1.0978 0.1608 0.1733 0.062 Uiso 1 1 calc GR . . . .
H11C H 1.0283 0.2137 0.2057 0.062 Uiso 1 1 calc GR . . . .
C111 C 0.8804(4) 0.0446(4) 0.4140(3) 0.0568(18) Uani 1 1 d . . . . .
H11D H 0.8778 0.0944 0.4330 0.085 Uiso 1 1 calc GR . . . .
H11E H 0.8848 0.0010 0.4505 0.085 Uiso 1 1 calc GR . . . .
H11F H 0.8311 0.0377 0.3922 0.085 Uiso 1 1 calc GR . . . .
C112 C 1.2009(3) -0.0802(3) 0.2879(2) 0.0361(12) Uani 1 1 d . . . . .
H11G H 1.2443 -0.0414 0.2897 0.043 Uiso 1 1 calc R . . A 1
H11H H 1.1825 -0.0721 0.2419 0.043 Uiso 1 1 calc R . . A 1
C113 C 1.2323(3) -0.1631(3) 0.3034(2) 0.0272(10) Uani 1 1 d . . . . .
H113 H 1.2394 -0.1732 0.3529 0.033 Uiso 1 1 calc R . . B 1
C114 C 1.3146(3) -0.1720(3) 0.2632(3) 0.0339(11) Uani 1 1 d . . . . .
H11I H 1.3095 -0.1594 0.2141 0.041 Uiso 1 1 calc R . . . .
H11J H 1.3539 -0.1344 0.2755 0.041 Uiso 1 1 calc R . . . .
C115 C 1.3461(3) -0.2552(3) 0.2779(3) 0.0429(13) Uani 1 1 d . . . . .
H11K H 1.3988 -0.2597 0.2504 0.051 Uiso 1 1 calc R . . . .
H11L H 1.3552 -0.2662 0.3264 0.051 Uiso 1 1 calc R . . . .
C116 C 1.2870(4) -0.3154(3) 0.2616(3) 0.0488(15) Uani 1 1 d . . . . .
H11M H 1.2819 -0.3079 0.2123 0.059 Uiso 1 1 calc R . . . .
H11N H 1.3078 -0.3690 0.2740 0.059 Uiso 1 1 calc R . . . .
C117 C 1.2049(3) -0.3072(3) 0.3002(3) 0.0425(13) Uani 1 1 d . . . . .
H11O H 1.2089 -0.3218 0.3494 0.051 Uiso 1 1 calc R . . . .
H11P H 1.1661 -0.3439 0.2861 0.051 Uiso 1 1 calc R . . . .
C118 C 1.1729(3) -0.2240(3) 0.2880(3) 0.0365(12) Uani 1 1 d . . . . .
H11Q H 1.1212 -0.2204 0.3169 0.044 Uiso 1 1 calc R . . . .
H11R H 1.1617 -0.2121 0.2400 0.044 Uiso 1 1 calc R . . . .
Cl1 Cl 0.40232(13) 0.05133(17) 0.55741(9) 0.1060(9) Uani 1 1 d . . . . .
Cl2 Cl 0.4096(2) 0.2180(2) 0.50203(12) 0.1437(12) Uani 1 1 d . . . . .
C1S C 0.4560(4) 0.1267(5) 0.5042(3) 0.081(2) Uani 1 1 d . . . . .
D1SA D 0.5106 0.1310 0.5193 0.097 Uiso 1 1 calc R . . . .
D1SB D 0.4632 0.1124 0.4575 0.097 Uiso 1 1 calc R . . . .
Cl3 Cl 0.08957(19) 0.30508(19) 0.05376(19) 0.0828(10) Uani 0.6 1 d . . P . .
Cl4 Cl 0.2240(2) 0.3148(2) 0.1344(2) 0.0873(10) Uani 0.6 1 d . . P . .
C2S C 0.1887(7) 0.2738(7) 0.0658(6) 0.069(3) Uani 0.6 1 d . . P . .
D2SA D 0.2251 0.2901 0.0238 0.083 Uiso 0.6 1 calc R . P . .
D2SB D 0.1894 0.2157 0.0753 0.083 Uiso 0.6 1 calc R . P . .
Cl5 Cl 0.9133(3) -0.0242(3) 0.1672(3) 0.0749(13) Uani 0.4 1 d . . P . .
Cl6 Cl 0.9828(3) -0.1656(3) 0.2316(3) 0.0879(15) Uani 0.4 1 d . . P . .
C3S C 0.9077(9) -0.0888(9) 0.2359(7) 0.050(4) Uani 0.4 1 d . . P . .
D3SA D 0.8529 -0.1131 0.2433 0.060 Uiso 0.4 1 calc R . P . .
D3SB D 0.9149 -0.0612 0.2754 0.060 Uiso 0.4 1 calc R . P . .
Cl7 Cl 0.5526(6) 0.6289(7) 0.4548(5) 0.114(3) Uani 0.25 1 d D . P . .
Cl8 Cl 0.4793(10) 0.5983(7) 0.3399(5) 0.163(6) Uani 0.25 1 d D . P . .
C4S C 0.5294(17) 0.5640(17) 0.4042(11) 0.072(8) Uiso 0.25 1 d D . P . .
D4SA D 0.5804 0.5406 0.3860 0.087 Uiso 0.25 1 calc R . P . .
D4SB D 0.4967 0.5210 0.4323 0.087 Uiso 0.25 1 calc R . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 O1 2.132(3) . ?
Ir1 N1 2.168(3) . ?
Ir1 N3 2.040(3) . ?
Ir1 N4 2.033(3) . ?
Ir1 C3 1.993(4) . ?
Ir1 C14 1.994(4) . ?
Ir2 O2 2.121(3) . ?
Ir2 N2 2.182(3) . ?
Ir2 N5 2.029(3) . ?
Ir2 N6 2.030(3) . ?
Ir2 C25 1.997(4) . ?
Ir2 C36 1.982(4) . ?
F1 C5 1.370(5) . ?
F2 C7 1.362(5) . ?
F3 C16 1.367(5) . ?
F4 C18 1.353(5) . ?
F5 C27 1.355(5) . ?
F6 C29 1.355(5) . ?
F7 C38 1.356(5) . ?
F8 C40 1.355(5) . ?
F9 C48 1.338(5) . ?
F10 C49 1.339(5) . ?
F11 C50 1.338(4) . ?
F12 C51 1.336(5) . ?
F13 C52 1.342(4) . ?
F14 C54 1.344(5) . ?
F15 C55 1.337(5) . ?
F16 C56 1.338(5) . ?
F17 C57 1.343(5) . ?
F18 C58 1.335(5) . ?
O1 C2 1.275(4) . ?
O2 C1 1.280(4) . ?
O3 C62 1.367(5) . ?
O3 C67 1.434(5) . ?
O4 C77 1.370(5) . ?
O4 C82 1.438(5) . ?
O5 C92 1.369(5) . ?
O5 C97 1.428(5) . ?
O6 C107 1.363(5) . ?
O6 C112 1.438(6) . ?
N1 N2 1.436(4) . ?
N1 C1 1.302(5) . ?
N2 C2 1.299(5) . ?
N3 C9 1.372(5) . ?
N3 C13 1.340(5) . ?
N4 C20 1.358(5) . ?
N4 C24 1.339(5) . ?
N5 C31 1.363(5) . ?
N5 C35 1.346(5) . ?
N6 C42 1.368(5) . ?
N6 C46 1.351(5) . ?
C1 C47 1.489(5) . ?
C2 C53 1.496(5) . ?
C3 C4 1.405(6) . ?
C3 C8 1.414(5) . ?
C4 C5 1.371(6) . ?
C5 C6 1.371(6) . ?
C6 C7 1.371(6) . ?
C7 C8 1.385(5) . ?
C8 C9 1.463(5) . ?
C9 C10 1.390(5) . ?
C10 C11 1.379(6) . ?
C11 C12 1.392(6) . ?
C11 C59 1.496(6) . ?
C12 C13 1.373(6) . ?
C14 C15 1.400(5) . ?
C14 C19 1.414(5) . ?
C15 C16 1.371(6) . ?
C16 C17 1.370(6) . ?
C17 C18 1.374(6) . ?
C18 C19 1.391(6) . ?
C19 C20 1.468(5) . ?
C20 C21 1.393(5) . ?
C21 C22 1.384(6) . ?
C22 C23 1.392(6) . ?
C22 C74 1.494(6) . ?
C23 C24 1.378(6) . ?
C25 C26 1.403(6) . ?
C25 C30 1.410(6) . ?
C26 C27 1.377(6) . ?
C27 C28 1.380(7) . ?
C28 C29 1.368(7) . ?
C29 C30 1.396(6) . ?
C30 C31 1.468(6) . ?
C31 C32 1.382(6) . ?
C32 C33 1.391(6) . ?
C33 C34 1.381(6) . ?
C33 C89 1.491(6) . ?
C34 C35 1.372(6) . ?
C36 C37 1.412(6) . ?
C36 C41 1.418(6) . ?
C37 C38 1.363(6) . ?
C38 C39 1.384(7) . ?
C39 C40 1.365(6) . ?
C40 C41 1.396(6) . ?
C41 C42 1.467(6) . ?
C42 C43 1.389(6) . ?
C43 C44 1.381(6) . ?
C44 C45 1.396(6) . ?
C44 C104 1.490(6) . ?
C45 C46 1.364(6) . ?
C47 C48 1.381(6) . ?
C47 C52 1.380(5) . ?
C48 C49 1.379(6) . ?
C49 C50 1.371(6) . ?
C50 C51 1.380(6) . ?
C51 C52 1.375(5) . ?
C53 C54 1.383(6) . ?
C53 C58 1.389(6) . ?
C54 C55 1.378(6) . ?
C55 C56 1.376(7) . ?
C56 C57 1.364(7) . ?
C57 C58 1.374(6) . ?
C59 C60 1.391(6) . ?
C59 C64 1.408(6) . ?
C60 C61 1.399(6) . ?
C60 C65 1.509(6) . ?
C61 C62 1.377(6) . ?
C62 C63 1.381(6) . ?
C63 C64 1.384(6) . ?
C64 C66 1.516(6) . ?
C67 C68 1.520(6) . ?
C68 C69 1.512(6) . ?
C68 C73 1.525(6) . ?
C69 C70 1.528(6) . ?
C70 C71 1.523(7) . ?
C71 C72 1.509(7) . ?
C72 C73 1.529(6) . ?
C74 C75 1.395(6) . ?
C74 C79 1.399(6) . ?
C75 C76 1.400(6) . ?
C75 C80 1.511(6) . ?
C76 C77 1.377(6) . ?
C77 C78 1.378(6) . ?
C78 C79 1.392(6) . ?
C79 C81 1.511(6) . ?
C82 C83 1.513(6) . ?
C83 C84 1.529(6) . ?
C83 C88 1.500(7) . ?
C84 C85 1.526(6) . ?
C85 C86 1.510(8) . ?
C86 C87 1.524(7) . ?
C87 C88 1.528(7) . ?
C89 C90 1.400(6) . ?
C89 C94 1.398(6) . ?
C90 C91 1.385(6) . ?
C90 C95 1.515(6) . ?
C91 C92 1.380(6) . ?
C92 C93 1.394(6) . ?
C93 C94 1.389(6) . ?
C94 C96 1.506(6) . ?
C97 C98 1.519(6) . ?
C98 C99 1.528(7) . ?
C98 C103 1.522(7) . ?
C99 C100 1.522(8) . ?
C100 C101 1.512(9) . ?
C101 C102 1.517(8) . ?
C102 C103 1.536(7) . ?
C104 C105 1.394(6) . ?
C104 C109 1.403(6) . ?
C105 C106 1.392(6) . ?
C105 C110 1.520(6) . ?
C106 C107 1.387(6) . ?
C107 C108 1.383(7) . ?
C108 C109 1.386(7) . ?
C109 C111 1.516(7) . ?
C112 C113 1.517(6) . ?
C113 C114 1.527(6) . ?
C113 C118 1.521(7) . ?
C114 C115 1.519(7) . ?
C115 C116 1.517(8) . ?
C116 C117 1.508(7) . ?
C117 C118 1.518(7) . ?
Cl1 C1S 1.745(7) . ?
Cl2 C1S 1.739(9) . ?
Cl3 C2S 1.756(11) . ?
Cl4 C2S 1.774(13) . ?
Cl5 C3S 1.640(15) . ?
Cl6 C3S 1.813(15) . ?
Cl7 C4S 1.672(19) . ?
Cl8 C4S 1.644(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 74.67(11) . . ?
N3 Ir1 O1 95.69(12) . . ?
N3 Ir1 N1 89.63(12) . . ?
N4 Ir1 O1 88.02(12) . . ?
N4 Ir1 N1 95.33(12) . . ?
N4 Ir1 N3 174.46(13) . . ?
C3 Ir1 O1 175.05(13) . . ?
C3 Ir1 N1 108.48(13) . . ?
C3 Ir1 N3 80.65(15) . . ?
C3 Ir1 N4 95.40(15) . . ?
C3 Ir1 C14 83.57(15) . . ?
C14 Ir1 O1 93.50(13) . . ?
C14 Ir1 N1 167.64(14) . . ?
C14 Ir1 N3 95.21(14) . . ?
C14 Ir1 N4 80.42(14) . . ?
O2 Ir2 N2 75.51(11) . . ?
N5 Ir2 O2 85.90(12) . . ?
N5 Ir2 N2 95.81(13) . . ?
N5 Ir2 N6 175.42(13) . . ?
N6 Ir2 O2 97.82(12) . . ?
N6 Ir2 N2 87.73(13) . . ?
C25 Ir2 O2 89.19(14) . . ?
C25 Ir2 N2 164.51(14) . . ?
C25 Ir2 N5 80.45(16) . . ?
C25 Ir2 N6 96.88(16) . . ?
C36 Ir2 O2 177.33(14) . . ?
C36 Ir2 N2 106.28(14) . . ?
C36 Ir2 N5 95.83(15) . . ?
C36 Ir2 N6 80.35(16) . . ?
C36 Ir2 C25 89.10(16) . . ?
C2 O1 Ir1 113.4(2) . . ?
C1 O2 Ir2 112.5(2) . . ?
C62 O3 C67 118.0(3) . . ?
C77 O4 C82 117.8(3) . . ?
C92 O5 C97 118.1(3) . . ?
C107 O6 C112 118.2(4) . . ?
N2 N1 Ir1 113.3(2) . . ?
C1 N1 Ir1 132.8(3) . . ?
C1 N1 N2 112.3(3) . . ?
N1 N2 Ir2 111.8(2) . . ?
C2 N2 Ir2 135.2(3) . . ?
C2 N2 N1 111.8(3) . . ?
C9 N3 Ir1 116.0(3) . . ?
C13 N3 Ir1 124.7(3) . . ?
C13 N3 C9 119.2(3) . . ?
C20 N4 Ir1 116.8(3) . . ?
C24 N4 Ir1 123.9(3) . . ?
C24 N4 C20 119.3(3) . . ?
C31 N5 Ir2 117.0(3) . . ?
C35 N5 Ir2 123.5(3) . . ?
C35 N5 C31 119.5(4) . . ?
C42 N6 Ir2 117.3(3) . . ?
C46 N6 Ir2 123.5(3) . . ?
C46 N6 C42 119.3(4) . . ?
O2 C1 N1 127.0(4) . . ?
O2 C1 C47 115.8(3) . . ?
N1 C1 C47 117.2(3) . . ?
O1 C2 N2 126.4(4) . . ?
O1 C2 C53 115.8(3) . . ?
N2 C2 C53 117.8(3) . . ?
C4 C3 Ir1 127.5(3) . . ?
C4 C3 C8 118.1(4) . . ?
C8 C3 Ir1 114.0(3) . . ?
C5 C4 C3 119.1(4) . . ?
F1 C5 C4 118.8(4) . . ?
F1 C5 C6 116.7(4) . . ?
C4 C5 C6 124.5(4) . . ?
C5 C6 C7 115.5(4) . . ?
F2 C7 C6 117.0(4) . . ?
F2 C7 C8 119.0(4) . . ?
C6 C7 C8 124.1(4) . . ?
C3 C8 C9 115.8(3) . . ?
C7 C8 C3 118.6(4) . . ?
C7 C8 C9 125.6(4) . . ?
N3 C9 C8 112.8(3) . . ?
N3 C9 C10 119.5(4) . . ?
C10 C9 C8 127.7(4) . . ?
C11 C10 C9 121.5(4) . . ?
C10 C11 C12 117.5(4) . . ?
C10 C11 C59 120.7(4) . . ?
C12 C11 C59 121.8(4) . . ?
C13 C12 C11 119.8(4) . . ?
N3 C13 C12 122.5(4) . . ?
C15 C14 Ir1 126.8(3) . . ?
C15 C14 C19 118.6(4) . . ?
C19 C14 Ir1 114.6(3) . . ?
C16 C15 C14 119.1(4) . . ?
F3 C16 C15 118.0(4) . . ?
F3 C16 C17 117.7(4) . . ?
C17 C16 C15 124.3(4) . . ?
C16 C17 C18 116.2(4) . . ?
F4 C18 C17 116.7(4) . . ?
F4 C18 C19 120.0(4) . . ?
C17 C18 C19 123.3(4) . . ?
C14 C19 C20 115.1(3) . . ?
C18 C19 C14 118.6(4) . . ?
C18 C19 C20 126.3(4) . . ?
N4 C20 C19 113.0(3) . . ?
N4 C20 C21 119.9(4) . . ?
C21 C20 C19 127.1(4) . . ?
C22 C21 C20 121.0(4) . . ?
C21 C22 C23 117.8(4) . . ?
C21 C22 C74 122.4(4) . . ?
C23 C22 C74 119.8(4) . . ?
C24 C23 C22 119.1(4) . . ?
N4 C24 C23 122.8(4) . . ?
C26 C25 Ir2 126.7(3) . . ?
C26 C25 C30 118.7(4) . . ?
C30 C25 Ir2 114.2(3) . . ?
C27 C26 C25 119.3(4) . . ?
F5 C27 C26 119.0(5) . . ?
F5 C27 C28 117.6(4) . . ?
C26 C27 C28 123.4(4) . . ?
C29 C28 C27 116.6(4) . . ?
F6 C29 C28 117.1(4) . . ?
F6 C29 C30 119.6(4) . . ?
C28 C29 C30 123.3(5) . . ?
C25 C30 C31 115.9(4) . . ?
C29 C30 C25 118.6(4) . . ?
C29 C30 C31 125.5(4) . . ?
N5 C31 C30 112.3(4) . . ?
N5 C31 C32 119.7(4) . . ?
C32 C31 C30 127.9(4) . . ?
C31 C32 C33 120.9(4) . . ?
C32 C33 C89 121.2(4) . . ?
C34 C33 C32 117.8(4) . . ?
C34 C33 C89 120.9(4) . . ?
C35 C34 C33 119.8(4) . . ?
N5 C35 C34 122.0(4) . . ?
C37 C36 Ir2 127.1(3) . . ?
C37 C36 C41 117.9(4) . . ?
C41 C36 Ir2 115.0(3) . . ?
C38 C37 C36 119.7(4) . . ?
F7 C38 C37 118.8(4) . . ?
F7 C38 C39 117.3(4) . . ?
C37 C38 C39 123.8(4) . . ?
C40 C39 C38 116.1(4) . . ?
F8 C40 C39 117.3(4) . . ?
F8 C40 C41 118.9(4) . . ?
C39 C40 C41 123.8(4) . . ?
C36 C41 C42 115.4(4) . . ?
C40 C41 C36 118.5(4) . . ?
C40 C41 C42 126.1(4) . . ?
N6 C42 C41 112.0(4) . . ?
N6 C42 C43 119.9(4) . . ?
C43 C42 C41 128.0(4) . . ?
C44 C43 C42 121.0(4) . . ?
C43 C44 C45 117.5(4) . . ?
C43 C44 C104 122.5(4) . . ?
C45 C44 C104 119.9(4) . . ?
C46 C45 C44 120.2(4) . . ?
N6 C46 C45 122.0(4) . . ?
C48 C47 C1 122.5(4) . . ?
C52 C47 C1 119.9(4) . . ?
C52 C47 C48 117.6(4) . . ?
F9 C48 C47 119.5(4) . . ?
F9 C48 C49 118.9(4) . . ?
C49 C48 C47 121.6(4) . . ?
F10 C49 C48 120.4(4) . . ?
F10 C49 C50 120.2(4) . . ?
C50 C49 C48 119.3(4) . . ?
F11 C50 C49 118.9(4) . . ?
F11 C50 C51 120.6(4) . . ?
C49 C50 C51 120.5(4) . . ?
F12 C51 C50 121.0(4) . . ?
F12 C51 C52 119.9(4) . . ?
C52 C51 C50 119.0(4) . . ?
F13 C52 C47 119.5(3) . . ?
F13 C52 C51 118.6(4) . . ?
C51 C52 C47 121.8(4) . . ?
C54 C53 C2 120.4(4) . . ?
C54 C53 C58 117.4(4) . . ?
C58 C53 C2 122.0(4) . . ?
F14 C54 C53 119.5(4) . . ?
F14 C54 C55 118.4(4) . . ?
C55 C54 C53 122.1(4) . . ?
F15 C55 C54 120.7(4) . . ?
F15 C55 C56 120.5(4) . . ?
C56 C55 C54 118.8(4) . . ?
F16 C56 C55 119.5(5) . . ?
F16 C56 C57 120.1(5) . . ?
C57 C56 C55 120.4(4) . . ?
F17 C57 C56 119.8(4) . . ?
F17 C57 C58 119.8(5) . . ?
C56 C57 C58 120.4(4) . . ?
F18 C58 C53 119.4(4) . . ?
F18 C58 C57 119.8(4) . . ?
C57 C58 C53 120.8(4) . . ?
C60 C59 C11 120.3(4) . . ?
C60 C59 C64 119.5(4) . . ?
C64 C59 C11 120.1(4) . . ?
C59 C60 C61 119.7(4) . . ?
C59 C60 C65 121.1(4) . . ?
C61 C60 C65 119.2(4) . . ?
C62 C61 C60 120.5(4) . . ?
O3 C62 C61 124.8(4) . . ?
O3 C62 C63 115.6(4) . . ?
C61 C62 C63 119.7(4) . . ?
C62 C63 C64 121.1(4) . . ?
C59 C64 C66 121.2(4) . . ?
C63 C64 C59 119.3(4) . . ?
C63 C64 C66 119.5(4) . . ?
O3 C67 C68 108.1(4) . . ?
C67 C68 C73 109.7(4) . . ?
C69 C68 C67 112.4(4) . . ?
C69 C68 C73 110.6(4) . . ?
C68 C69 C70 111.6(4) . . ?
C71 C70 C69 111.5(4) . . ?
C72 C71 C70 111.0(4) . . ?
C71 C72 C73 111.2(4) . . ?
C68 C73 C72 110.3(4) . . ?
C75 C74 C22 120.2(4) . . ?
C75 C74 C79 120.1(4) . . ?
C79 C74 C22 119.6(4) . . ?
C74 C75 C76 119.6(4) . . ?
C74 C75 C80 122.0(4) . . ?
C76 C75 C80 118.3(4) . . ?
C77 C76 C75 120.1(4) . . ?
O4 C77 C76 124.6(4) . . ?
O4 C77 C78 115.3(4) . . ?
C76 C77 C78 120.1(4) . . ?
C77 C78 C79 121.2(4) . . ?
C74 C79 C81 122.0(4) . . ?
C78 C79 C74 118.8(4) . . ?
C78 C79 C81 119.1(4) . . ?
O4 C82 C83 109.1(4) . . ?
C82 C83 C84 108.7(4) . . ?
C88 C83 C82 112.9(4) . . ?
C88 C83 C84 110.6(4) . . ?
C85 C84 C83 111.1(4) . . ?
C86 C85 C84 111.1(4) . . ?
C85 C86 C87 111.4(5) . . ?
C86 C87 C88 111.1(4) . . ?
C83 C88 C87 112.0(4) . . ?
C90 C89 C33 119.7(4) . . ?
C94 C89 C33 119.6(4) . . ?
C94 C89 C90 120.7(4) . . ?
C89 C90 C95 121.8(4) . . ?
C91 C90 C89 118.2(4) . . ?
C91 C90 C95 120.0(4) . . ?
C92 C91 C90 121.5(4) . . ?
O5 C92 C91 115.3(4) . . ?
O5 C92 C93 124.5(4) . . ?
C91 C92 C93 120.2(4) . . ?
C94 C93 C92 119.3(4) . . ?
C89 C94 C96 121.5(4) . . ?
C93 C94 C89 119.9(4) . . ?
C93 C94 C96 118.6(4) . . ?
O5 C97 C98 108.3(4) . . ?
C97 C98 C99 109.9(4) . . ?
C97 C98 C103 111.1(4) . . ?
C103 C98 C99 110.3(4) . . ?
C100 C99 C98 112.0(5) . . ?
C101 C100 C99 111.8(5) . . ?
C100 C101 C102 111.2(5) . . ?
C101 C102 C103 110.3(5) . . ?
C98 C103 C102 112.0(5) . . ?
C105 C104 C44 119.0(4) . . ?
C105 C104 C109 119.5(4) . . ?
C109 C104 C44 121.5(4) . . ?
C104 C105 C110 121.3(4) . . ?
C106 C105 C104 120.1(4) . . ?
C106 C105 C110 118.5(4) . . ?
C107 C106 C105 120.2(4) . . ?
O6 C107 C106 124.9(4) . . ?
O6 C107 C108 115.4(4) . . ?
C108 C107 C106 119.6(4) . . ?
C107 C108 C109 121.0(4) . . ?
C104 C109 C111 120.8(4) . . ?
C108 C109 C104 119.4(4) . . ?
C108 C109 C111 119.8(4) . . ?
O6 C112 C113 107.3(4) . . ?
C112 C113 C114 110.6(4) . . ?
C112 C113 C118 111.6(4) . . ?
C118 C113 C114 109.9(4) . . ?
C115 C114 C113 110.9(4) . . ?
C116 C115 C114 111.6(5) . . ?
C117 C116 C115 110.4(4) . . ?
C116 C117 C118 112.0(4) . . ?
C117 C118 C113 112.4(4) . . ?
Cl2 C1S Cl1 114.2(4) . . ?
Cl3 C2S Cl4 110.6(7) . . ?
Cl5 C3S Cl6 113.3(8) . . ?
Cl8 C4S Cl7 116.3(18) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

#===END
_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_12_16srv475
_database_code_depnum_ccdc_archive 'CCDC 1576094'
_audit_update_record             
;
2017-09-22 deposited with the CCDC.
2017-12-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_12_16srv475         
;
PROBLEM: Check Calcd Residual Density  0.79A From     IrB       4.49 eA-3
RESPONSE: The structure is loosely packed and contains large voids with disordered solvent, which may result in minor disorder of the host molecules, hence high residual electron density near the Ir atoms
;
_vrf_PLAT971_12_16srv475_2       
;
PROBLEM: Check Calcd Residual Density  1.86A From    C33B       2.75 eA-3
RESPONSE: Due to complicated disorder of the solvent and (possibly) host molecule
;
_vrf_PLAT973_12_16srv475         
;
PROBLEM: Check Calcd Positive Residual Density on     IrA       1.82 eA-3
RESPONSE: Due to complicated disorder of the host molecule (see PLAT971)
;
# Added during the CSD deposition process: Friday 22 September 2017 03:37 PM
# end Validation Reply Form

_audit_creation_date             2016-12-27
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.12.12 svn.r3370 for OlexSys, GUI svn.r5282)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H72 F6 Ir2 N6 O2, 5(C H2 Cl2)'
_chemical_formula_sum            'C89 H82 Cl10 F6 Ir2 N6 O2'
_chemical_formula_weight         2120.50
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.3594(14)
_cell_length_b                   17.7516(14)
_cell_length_c                   18.4512(15)
_cell_angle_alpha                66.269(3)
_cell_angle_beta                 77.005(3)
_cell_angle_gamma                64.469(3)
_cell_volume                     4417.7(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      34.63
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   0.532
_shelx_estimated_absorpt_T_min   0.360
_exptl_absorpt_coefficient_mu    3.375
_exptl_absorpt_correction_T_max  0.3856
_exptl_absorpt_correction_T_min  0.2093
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1107 before and 0.0548 after correction. The Ratio of minimum to maximum transmission is 0.5428. 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    1.594
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 -1.00 0.0920
0.00 1.00 1.00 0.1070
1.00 -1.00 0.00 0.1100
-1.00 1.00 0.00 0.1030
1.00 1.00 0.00 0.1460
-1.00 -1.00 0.00 0.1410
-1.00 0.00 1.00 0.1290
1.00 0.00 1.00 0.1420
-1.00 0.00 -1.00 0.0990

_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.214
_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°, 5s exposure), every run at a different φ angle.
Two runs of 358 φ-scans (scan width 1°, 1s 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  0.0382
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            115844
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        32.500
_diffrn_reflns_theta_max         33.142
_diffrn_reflns_theta_min         2.106
_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                25210
_reflns_number_total             33660
_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 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         4.886
_refine_diff_density_min         -1.519
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1129
_refine_ls_number_reflns         33660
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0390P)²+10.4500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0972
_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(H31A)=Uiso(H31B)=Uiso(H31C)=FVAR(1)
 Uiso(H32A)=Uiso(H32B)=Uiso(H32C)=FVAR(2)
 Uiso(H33A)=Uiso(H33B)=Uiso(H33C)=FVAR(3)
 Uiso(H40A)=Uiso(H40B)=Uiso(H40C)=FVAR(4)
 Uiso(H41A)=Uiso(H41B)=Uiso(H41C)=FVAR(5)
 Uiso(H42A)=Uiso(H42B)=Uiso(H42C)=FVAR(6)
 Uiso(H40D)=Uiso(H40E)=Uiso(H40F)=FVAR(7)
 Uiso(H41D)=Uiso(H41E)=Uiso(H41F)=FVAR(8)
 Uiso(H31D)=Uiso(H31E)=Uiso(H31F)=Uiso(H42D)=Uiso(H42E)=Uiso(H42F)=FVAR(9)
 Uiso(H32D)=Uiso(H32E)=Uiso(H32F)=FVAR(10)
 Uiso(H33D)=Uiso(H33E)=Uiso(H33F)=FVAR(11)
 Fixed Sof: Cl5A(0.5) Cl6A(0.5) Cl5B(0.5) Cl6B(0.5) H3SA(0.5) H3SB(0.5)
 H3SC(0.5) H3SD(0.5) Cl1B(0.5) Cl2B(0.5) Cl1A(0.5) Cl2A(0.5) H1SC(0.5)
 H1SD(0.5) H1SA(0.5) H1SB(0.5) Cl3A(0.85) Cl4A(0.85) C2SA(0.85) H2SA(0.85)
 H2SB(0.85) Cl7A(0.75) Cl8A(0.75) C4SA(0.75) H4SA(0.75) H4SB(0.75) Cl3B(0.15)
 Cl4B(0.15) C2SB(0.15) H2SC(0.15) H2SD(0.15) Cl7B(0.25) Cl8B(0.25) C4SB(0.25)
 H4SC(0.25) H4SD(0.25)
3.a Secondary CH2 refined with riding coordinates:
 C3S(H3SA,H3SB), C3S(H3SC,H3SD), C1S(H1SC,H1SD), C1S(H1SA,H1SB), C2SA(H2SA,
 H2SB), C4SA(H4SA,H4SB), C2SB(H2SC,H2SD), C5S(H5SA,H5SB), C4SB(H4SC,H4SD)
3.b Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A), C9A(H9A), C11A(H11A), C12A(H12A),
 C14A(H14A), C15A(H15A), C16A(H16A), C17A(H17A), C20A(H20A), C22A(H22A),
 C23A(H23A), C27A(H27A), C29A(H29A), C36A(H36A), C38A(H38A), C3B(H3B), C4B(H4B),
  C5B(H5B), C6B(H6B), C9B(H9B), C11B(H11B), C12B(H12B), C14B(H14B), C15B(H15B),
 C16B(H16B), C17B(H17B), C20B(H20B), C22B(H22B), C23B(H23B), C27B(H27B),
 C29B(H29B), C36B(H36B), C38B(H38B)
3.c Idealised Me refined as rotating group:
 C31A(H31A,H31B,H31C), C32A(H32A,H32B,H32C), C33A(H33A,H33B,H33C), C40A(H40A,
 H40B,H40C), C41A(H41A,H41B,H41C), C42A(H42A,H42B,H42C), C31B(H31D,H31E,H31F),
 C32B(H32D,H32E,H32F), C33B(H33D,H33E,H33F), C40B(H40D,H40E,H40F), C41B(H41D,
 H41E,H41F), C42B(H42D,H42E,H42F)
;
_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
IrA Ir 0.43237(2) 0.37993(2) 0.07174(2) 0.01608(3) Uani 1 1 d . . . . .
F1A F 0.69916(14) 0.44349(14) 0.08065(13) 0.0302(4) Uani 1 1 d . . . . .
F2A F 0.74935(14) 0.39639(16) -0.01742(14) 0.0367(5) Uani 1 1 d . . . . .
F3A F 0.73065(15) 0.30728(14) 0.09892(15) 0.0388(6) Uani 1 1 d . . . . .
O1A O 0.57754(14) 0.34397(14) 0.05674(13) 0.0191(4) Uani 1 1 d . . . . .
N1A N 0.45446(16) 0.50439(17) -0.00168(15) 0.0173(5) Uani 1 1 d . . . . .
N2A N 0.44793(17) 0.38979(16) 0.17390(15) 0.0179(5) Uani 1 1 d . . . . .
N3A N 0.41885(17) 0.35613(17) -0.02266(15) 0.0182(5) Uani 1 1 d . . . . .
C1A C 0.5978(2) 0.4118(2) 0.03359(17) 0.0177(5) Uani 1 1 d . . . . .
C2A C 0.4434(2) 0.25847(19) 0.14647(18) 0.0185(5) Uani 1 1 d . . . . .
C3A C 0.4304(2) 0.1920(2) 0.1328(2) 0.0232(6) Uani 1 1 d . . . . .
H3A H 0.4103 0.2045 0.0833 0.028 Uiso 1 1 calc R . . . .
C4A C 0.4465(2) 0.1079(2) 0.1912(2) 0.0265(7) Uani 1 1 d . . . . .
H4A H 0.4379 0.0638 0.1806 0.032 Uiso 1 1 calc R . . . .
C5A C 0.4750(2) 0.0883(2) 0.2644(2) 0.0279(7) Uani 1 1 d . . . . .
H5A H 0.4863 0.0308 0.3036 0.033 Uiso 1 1 calc R . . . .
C6A C 0.4870(2) 0.1527(2) 0.2802(2) 0.0244(6) Uani 1 1 d . . . . .
H6A H 0.5062 0.1397 0.3302 0.029 Uiso 1 1 calc R . . . .
C7A C 0.4706(2) 0.2372(2) 0.22181(18) 0.0193(5) Uani 1 1 d . . . . .
C8A C 0.4757(2) 0.31063(19) 0.23591(18) 0.0182(5) Uani 1 1 d . . . . .
C9A C 0.5033(2) 0.3059(2) 0.30404(18) 0.0205(6) Uani 1 1 d . . . . .
H9A H 0.5235 0.2503 0.3461 0.025 Uiso 1 1 calc R . . . .
C10A C 0.5017(2) 0.3813(2) 0.31131(18) 0.0210(6) Uani 1 1 d . . . . .
C11A C 0.4686(2) 0.4623(2) 0.24910(19) 0.0241(6) Uani 1 1 d . . . . .
H11A H 0.4634 0.5159 0.2531 0.029 Uiso 1 1 calc R . . . .
C12A C 0.4435(2) 0.4636(2) 0.18176(19) 0.0214(6) Uani 1 1 d . . . . .
H12A H 0.4223 0.5187 0.1394 0.026 Uiso 1 1 calc R . . . .
C13A C 0.2995(2) 0.40696(19) 0.08525(18) 0.0181(5) Uani 1 1 d . . . . .
C14A C 0.2377(2) 0.4317(2) 0.14558(19) 0.0229(6) Uani 1 1 d . . . . .
H14A H 0.2578 0.4410 0.1846 0.027 Uiso 1 1 calc R . . . .
C15A C 0.1472(2) 0.4430(2) 0.1494(2) 0.0265(7) Uani 1 1 d . . . . .
H15A H 0.1065 0.4598 0.1909 0.032 Uiso 1 1 calc R . . . .
C16A C 0.1163(2) 0.4298(2) 0.0929(2) 0.0270(7) Uani 1 1 d . . . . .
H16A H 0.0544 0.4386 0.0953 0.032 Uiso 1 1 calc R . . . .
C17A C 0.1759(2) 0.4040(2) 0.0330(2) 0.0236(6) Uani 1 1 d . . . . .
H17A H 0.1552 0.3943 -0.0055 0.028 Uiso 1 1 calc R . . . .
C18A C 0.2665(2) 0.3921(2) 0.02953(19) 0.0200(6) Uani 1 1 d . . . . .
C19A C 0.3351(2) 0.3620(2) -0.02982(18) 0.0190(5) Uani 1 1 d . . . . .
C20A C 0.3233(2) 0.3341(2) -0.08591(19) 0.0220(6) Uani 1 1 d . . . . .
H20A H 0.2644 0.3399 -0.0917 0.026 Uiso 1 1 calc R . . . .
C21A C 0.3962(2) 0.2981(2) -0.13364(18) 0.0223(6) Uani 1 1 d . . . . .
C22A C 0.4804(2) 0.2962(2) -0.1271(2) 0.0257(6) Uani 1 1 d . . . . .
H22A H 0.5313 0.2749 -0.1605 0.031 Uiso 1 1 calc R . . . .
C23A C 0.4890(2) 0.3258(2) -0.07132(19) 0.0230(6) Uani 1 1 d . . . . .
H23A H 0.5465 0.3246 -0.0673 0.028 Uiso 1 1 calc R . . . .
C24A C 0.6950(2) 0.3902(2) 0.0487(2) 0.0226(6) Uani 1 1 d . . . . .
C25A C 0.5335(2) 0.3781(2) 0.38247(18) 0.0220(6) Uani 1 1 d . . . . .
C26A C 0.4782(3) 0.3750(3) 0.4525(2) 0.0306(7) Uani 1 1 d . . . . .
C27A C 0.5094(3) 0.3750(3) 0.5170(2) 0.0381(9) Uani 1 1 d . . . . .
H27A H 0.4721 0.3726 0.5649 0.046 Uiso 1 1 calc R . . . .
C28A C 0.5933(3) 0.3786(2) 0.5128(2) 0.0347(8) Uani 1 1 d . . . . .
C29A C 0.6476(3) 0.3808(2) 0.4430(2) 0.0293(7) Uani 1 1 d . . . . .
H29A H 0.7054 0.3828 0.4398 0.035 Uiso 1 1 calc R . . . .
C30A C 0.6197(2) 0.3802(2) 0.3775(2) 0.0239(6) Uani 1 1 d . . . . .
C31A C 0.3861(3) 0.3722(4) 0.4588(3) 0.0502(12) Uani 1 1 d . . . . .
H31A H 0.3542 0.4158 0.4109 0.092(13) Uiso 1 1 calc GR . . . .
H31B H 0.3509 0.3864 0.5054 0.092(13) Uiso 1 1 calc GR . . . .
H31C H 0.3933 0.3124 0.4643 0.092(13) Uiso 1 1 calc GR . . . .
C32A C 0.6250(4) 0.3811(3) 0.5830(3) 0.0518(13) Uani 1 1 d . . . . .
H32A H 0.6818 0.3299 0.5998 0.110(15) Uiso 1 1 calc GR . . . .
H32B H 0.5786 0.3787 0.6270 0.110(15) Uiso 1 1 calc GR . . . .
H32C H 0.6351 0.4363 0.5674 0.110(15) Uiso 1 1 calc GR . . . .
C33A C 0.6814(3) 0.3802(3) 0.3035(2) 0.0318(7) Uani 1 1 d . . . . .
H33A H 0.6950 0.3260 0.2928 0.052(8) Uiso 1 1 calc GR . . . .
H33B H 0.7379 0.3820 0.3107 0.052(8) Uiso 1 1 calc GR . . . .
H33C H 0.6513 0.4325 0.2586 0.052(8) Uiso 1 1 calc GR . . . .
C34A C 0.3837(2) 0.2593(2) -0.18703(18) 0.0220(6) Uani 1 1 d . . . . .
C35A C 0.3477(2) 0.3151(2) -0.26094(19) 0.0256(6) Uani 1 1 d . . . . .
C36A C 0.3304(2) 0.2782(2) -0.3068(2) 0.0286(7) Uani 1 1 d . . . . .
H36A H 0.3055 0.3160 -0.3569 0.034 Uiso 1 1 calc R . . . .
C37A C 0.3482(2) 0.1882(3) -0.2818(2) 0.0275(7) Uani 1 1 d . . . . .
C38A C 0.3861(2) 0.1339(2) -0.2092(2) 0.0265(7) Uani 1 1 d . . . . .
H38A H 0.3997 0.0718 -0.1916 0.032 Uiso 1 1 calc R . . . .
C39A C 0.4049(2) 0.1679(2) -0.16149(19) 0.0239(6) Uani 1 1 d . . . . .
C40A C 0.3289(3) 0.4130(2) -0.2908(2) 0.0390(9) Uani 1 1 d . . . . .
H40A H 0.2842 0.4403 -0.2543 0.048(8) Uiso 1 1 calc GR . . . .
H40B H 0.3051 0.4412 -0.3436 0.048(8) Uiso 1 1 calc GR . . . .
H40C H 0.3853 0.4212 -0.2940 0.048(8) Uiso 1 1 calc GR . . . .
C41A C 0.3282(3) 0.1502(3) -0.3326(2) 0.0385(9) Uani 1 1 d . . . . .
H41A H 0.3761 0.1436 -0.3751 0.054(8) Uiso 1 1 calc GR . . . .
H41B H 0.2697 0.1904 -0.3559 0.054(8) Uiso 1 1 calc GR . . . .
H41C H 0.3259 0.0918 -0.2998 0.054(8) Uiso 1 1 calc GR . . . .
C42A C 0.4478(3) 0.1055(2) -0.0836(2) 0.0347(8) Uani 1 1 d . . . . .
H42A H 0.5119 0.0970 -0.0890 0.044(8) Uiso 1 1 calc GR . . . .
H42B H 0.4431 0.0480 -0.0692 0.044(8) Uiso 1 1 calc GR . . . .
H42C H 0.4162 0.1312 -0.0421 0.044(8) Uiso 1 1 calc GR . . . .
IrB Ir 0.05397(2) 0.12832(2) 0.46241(2) 0.01774(3) Uani 1 1 d . . . . .
F1B F 0.16592(14) -0.21082(13) 0.59053(14) 0.0339(5) Uani 1 1 d . . . . .
F2B F 0.18424(15) -0.18939(14) 0.46519(15) 0.0355(5) Uani 1 1 d . . . . .
F3B F 0.26667(13) -0.16070(14) 0.51808(15) 0.0336(5) Uani 1 1 d . . . . .
O1B O 0.15001(15) -0.00485(14) 0.48523(13) 0.0207(4) Uani 1 1 d . . . . .
N1B N -0.02788(17) 0.04683(16) 0.49123(15) 0.0180(5) Uani 1 1 d . . . . .
N2B N 0.07288(18) 0.14702(17) 0.34419(15) 0.0195(5) Uani 1 1 d . . . . .
N3B N 0.03370(18) 0.12047(18) 0.57745(16) 0.0210(5) Uani 1 1 d . . . . .
C1B C 0.1142(2) -0.06115(19) 0.50261(17) 0.0177(5) Uani 1 1 d . . . . .
C2B C 0.1502(2) 0.1778(2) 0.43264(19) 0.0202(6) Uani 1 1 d . . . . .
C3B C 0.1922(2) 0.1907(2) 0.4822(2) 0.0269(7) Uani 1 1 d . . . . .
H3B H 0.1740 0.1762 0.5371 0.032 Uiso 1 1 calc R . . . .
C4B C 0.2601(2) 0.2242(3) 0.4524(2) 0.0308(7) Uani 1 1 d . . . . .
H4B H 0.2879 0.2322 0.4873 0.037 Uiso 1 1 calc R . . . .
C5B C 0.2881(2) 0.2463(3) 0.3726(2) 0.0309(7) Uani 1 1 d . . . . .
H5B H 0.3340 0.2701 0.3528 0.037 Uiso 1 1 calc R . . . .
C6B C 0.2487(2) 0.2333(2) 0.3217(2) 0.0253(6) Uani 1 1 d . . . . .
H6B H 0.2683 0.2472 0.2671 0.030 Uiso 1 1 calc R . . . .
C7B C 0.1800(2) 0.1998(2) 0.35130(19) 0.0206(6) Uani 1 1 d . . . . .
C8B C 0.1337(2) 0.1847(2) 0.30219(19) 0.0204(6) Uani 1 1 d . . . . .
C9B C 0.1443(2) 0.2083(2) 0.21994(19) 0.0215(6) Uani 1 1 d . . . . .
H9B H 0.1866 0.2348 0.1909 0.026 Uiso 1 1 calc R . . . .
C10B C 0.0934(2) 0.1933(2) 0.17986(19) 0.0217(6) Uani 1 1 d . . . . .
C11B C 0.0351(2) 0.1501(2) 0.2255(2) 0.0265(7) Uani 1 1 d . . . . .
H11B H 0.0012 0.1361 0.2007 0.032 Uiso 1 1 calc R . . . .
C12B C 0.0271(2) 0.1282(2) 0.3061(2) 0.0235(6) Uani 1 1 d . . . . .
H12B H -0.0124 0.0984 0.3365 0.028 Uiso 1 1 calc R . . . .
C13B C -0.0303(2) 0.2535(2) 0.4494(2) 0.0240(6) Uani 1 1 d . . . . .
C14B C -0.0592(2) 0.3255(2) 0.3790(2) 0.0282(7) Uani 1 1 d . . . . .
H14B H -0.0409 0.3158 0.3298 0.034 Uiso 1 1 calc R . . . .
C15B C -0.1139(3) 0.4105(2) 0.3794(3) 0.0361(9) Uani 1 1 d . . . . .
H15B H -0.1319 0.4581 0.3307 0.043 Uiso 1 1 calc R . . . .
C16B C -0.1428(3) 0.4266(3) 0.4504(3) 0.0380(9) Uani 1 1 d . . . . .
H16B H -0.1813 0.4849 0.4502 0.046 Uiso 1 1 calc R . . . .
C17B C -0.1155(3) 0.3580(3) 0.5212(3) 0.0350(8) Uani 1 1 d . . . . .
H17B H -0.1349 0.3686 0.5699 0.042 Uiso 1 1 calc R . . . .
C18B C -0.0590(2) 0.2727(2) 0.5204(2) 0.0269(7) Uani 1 1 d . . . . .
C19B C -0.0236(2) 0.1964(2) 0.5921(2) 0.0251(6) Uani 1 1 d . . . . .
C20B C -0.0422(2) 0.1960(3) 0.6701(2) 0.0315(8) Uani 1 1 d . . . . .
H20B H -0.0825 0.2490 0.6801 0.038 Uiso 1 1 calc R . . . .
C21B C -0.0030(2) 0.1202(3) 0.7323(2) 0.0299(7) Uani 1 1 d . . . . .
C22B C 0.0561(2) 0.0431(3) 0.7156(2) 0.0288(7) Uani 1 1 d . . . . .
H22B H 0.0845 -0.0106 0.7571 0.035 Uiso 1 1 calc R . . . .
C23B C 0.0723(2) 0.0464(2) 0.6382(2) 0.0244(6) Uani 1 1 d . . . . .
H23B H 0.1126 -0.0059 0.6272 0.029 Uiso 1 1 calc R . . . .
C24B C 0.1827(2) -0.1568(2) 0.5192(2) 0.0251(6) Uani 1 1 d . . . . .
C25B C 0.0964(2) 0.2271(2) 0.09127(19) 0.0224(6) Uani 1 1 d . . . . .
C26B C 0.0206(2) 0.2994(2) 0.0533(2) 0.0248(6) Uani 1 1 d . . . . .
C27B C 0.0256(3) 0.3343(2) -0.0290(2) 0.0295(7) Uani 1 1 d . . . . .
H27B H -0.0254 0.3832 -0.0552 0.035 Uiso 1 1 calc R . . . .
C28B C 0.1024(3) 0.3001(3) -0.0744(2) 0.0311(8) Uani 1 1 d . . . . .
C29B C 0.1745(3) 0.2267(2) -0.0357(2) 0.0287(7) Uani 1 1 d . . . . .
H29B H 0.2264 0.2009 -0.0661 0.034 Uiso 1 1 calc R . . . .
C30B C 0.1732(2) 0.1894(2) 0.0470(2) 0.0248(6) Uani 1 1 d . . . . .
C31B C -0.0641(2) 0.3410(3) 0.0989(2) 0.0330(8) Uani 1 1 d . . . . .
H31D H -0.1002 0.3039 0.1179 0.048(6) Uiso 1 1 calc GR . . . .
H31E H -0.0999 0.4005 0.0643 0.048(6) Uiso 1 1 calc GR . . . .
H31F H -0.0473 0.3455 0.1443 0.048(6) Uiso 1 1 calc GR . . . .
C32B C 0.1065(4) 0.3435(3) -0.1636(2) 0.0464(11) Uani 1 1 d . . . . .
H32D H 0.1005 0.4051 -0.1777 0.070(10) Uiso 1 1 calc GR . . . .
H32E H 0.0569 0.3432 -0.1848 0.070(10) Uiso 1 1 calc GR . . . .
H32F H 0.1648 0.3105 -0.1860 0.070(10) Uiso 1 1 calc GR . . . .
C33B C 0.2549(3) 0.1103(3) 0.0868(2) 0.0332(8) Uani 1 1 d . . . . .
H33D H 0.2950 0.1312 0.0989 0.043(7) Uiso 1 1 calc GR . . . .
H33E H 0.2880 0.0766 0.0511 0.043(7) Uiso 1 1 calc GR . . . .
H33F H 0.2348 0.0719 0.1360 0.043(7) Uiso 1 1 calc GR . . . .
C34B C -0.0191(2) 0.1204(3) 0.8156(2) 0.0308(7) Uani 1 1 d . . . . .
C35B C -0.0890(3) 0.0984(3) 0.8657(3) 0.0368(9) Uani 1 1 d . . . . .
C36B C -0.1016(3) 0.0999(3) 0.9419(3) 0.0391(9) Uani 1 1 d . . . . .
H36B H -0.1489 0.0842 0.9765 0.047 Uiso 1 1 calc R . . . .
C37B C -0.0471(3) 0.1239(3) 0.9693(2) 0.0364(8) Uani 1 1 d . . . . .
C38B C 0.0227(3) 0.1434(3) 0.9193(2) 0.0382(9) Uani 1 1 d . . . . .
H38B H 0.0617 0.1580 0.9379 0.046 Uiso 1 1 calc R . . . .
C39B C 0.0382(3) 0.1426(3) 0.8421(2) 0.0354(8) Uani 1 1 d . . . . .
C40B C -0.1500(3) 0.0718(4) 0.8388(3) 0.0603(16) Uani 1 1 d . . . . .
H40D H -0.1754 0.1175 0.7888 0.085(12) Uiso 1 1 calc GR . . . .
H40E H -0.1995 0.0661 0.8793 0.085(12) Uiso 1 1 calc GR . . . .
H40F H -0.1148 0.0147 0.8308 0.085(12) Uiso 1 1 calc GR . . . .
C41B C -0.0640(3) 0.1274(4) 1.0520(3) 0.0481(11) Uani 1 1 d . . . . .
H41D H -0.1159 0.1820 1.0532 0.106(15) Uiso 1 1 calc GR . . . .
H41E H -0.0100 0.1269 1.0672 0.106(15) Uiso 1 1 calc GR . . . .
H41F H -0.0771 0.0756 1.0894 0.106(15) Uiso 1 1 calc GR . . . .
C42B C 0.1153(3) 0.1646(4) 0.7885(3) 0.0528(13) Uani 1 1 d . . . . .
H42D H 0.1487 0.1200 0.7630 0.048(6) Uiso 1 1 calc GR . . . .
H42E H 0.1563 0.1646 0.8199 0.048(6) Uiso 1 1 calc GR . . . .
H42F H 0.0910 0.2236 0.7479 0.048(6) Uiso 1 1 calc GR . . . .
Cl5A Cl 0.1483(3) 0.6103(2) 0.2496(2) 0.0762(9) Uani 0.5 1 d . . P A 1
Cl6A Cl 0.2823(3) 0.6924(3) 0.1916(4) 0.1106(17) Uani 0.5 1 d . . P A 1
Cl5B Cl 0.2274(4) 0.5999(4) 0.2776(3) 0.163(3) Uani 0.5 1 d . . P A 2
Cl6B Cl 0.2855(2) 0.7005(2) 0.1256(3) 0.0911(14) Uani 0.5 1 d . . P A 2
C3S C 0.2005(5) 0.6659(5) 0.1733(4) 0.0780(19) Uani 1 1 d . . . . .
H3SA H 0.1534 0.7223 0.1434 0.094 Uiso 0.5 1 calc R . P A 1
H3SB H 0.2294 0.6307 0.1378 0.094 Uiso 0.5 1 calc R . P A 1
H3SC H 0.1939 0.6291 0.1481 0.094 Uiso 0.5 1 calc R . P A 2
H3SD H 0.1426 0.7179 0.1703 0.094 Uiso 0.5 1 calc R . P A 2
Cl1B Cl 0.7238(4) 0.0876(3) 0.1874(4) 0.0886(16) Uani 0.5 1 d . . P B 1
Cl2B Cl 0.6822(4) 0.0599(3) 0.0560(4) 0.0846(18) Uani 0.5 1 d . . P B 1
Cl1A Cl 0.7444(4) 0.0496(4) 0.1646(4) 0.116(2) Uani 0.5 1 d . . P B 2
Cl2A Cl 0.6538(4) 0.0934(4) 0.0241(4) 0.0792(14) Uani 0.5 1 d . . P B 2
C1S C 0.6695(4) 0.1335(4) 0.0969(5) 0.0746(19) Uani 1 1 d . . . . .
H1SC H 0.6921 0.1821 0.0685 0.090 Uiso 0.5 1 calc R . P B 2
H1SD H 0.6103 0.1577 0.1247 0.090 Uiso 0.5 1 calc R . P B 2
H1SA H 0.6038 0.1653 0.1070 0.090 Uiso 0.5 1 calc R . P B 1
H1SB H 0.6935 0.1781 0.0580 0.090 Uiso 0.5 1 calc R . P B 1
Cl3A Cl 0.30333(13) -0.02389(10) 0.31942(9) 0.0575(4) Uani 0.85 1 d . . P C 1
Cl4A Cl 0.36406(14) -0.16109(14) 0.25167(13) 0.0793(6) Uani 0.85 1 d . . P C 1
C2SA C 0.3819(4) -0.1317(4) 0.3251(4) 0.0483(13) Uani 0.85 1 d . . P C 1
H2SA H 0.4444 -0.1335 0.3179 0.058 Uiso 0.85 1 calc R . P C 1
H2SB H 0.3747 -0.1749 0.3781 0.058 Uiso 0.85 1 calc R . P C 1
Cl7A Cl 0.09657(17) 0.35859(15) 0.57880(17) 0.0859(7) Uani 0.75 1 d . . P D 1
Cl8A Cl 0.14280(16) 0.45274(16) 0.4199(2) 0.0963(10) Uani 0.75 1 d . . P D 1
C4SA C 0.0730(5) 0.4001(5) 0.4775(6) 0.068(2) Uani 0.75 1 d . . P D 1
H4SA H 0.0818 0.3502 0.4611 0.081 Uiso 0.75 1 calc R . P D 1
H4SB H 0.0090 0.4422 0.4704 0.081 Uiso 0.75 1 calc R . P D 1
Cl3B Cl 0.2547(8) -0.0351(7) 0.3166(6) 0.066(2) Uiso 0.15 1 d . . P E 2
Cl4B Cl 0.4175(8) -0.1638(7) 0.2700(7) 0.070(3) Uiso 0.15 1 d . . P E 2
C2SB C 0.323(2) -0.142(2) 0.3351(19) 0.045(7) Uiso 0.15 1 d . . P E 2
H2SC H 0.2871 -0.1748 0.3352 0.054 Uiso 0.15 1 calc R . P E 2
H2SD H 0.3444 -0.1666 0.3892 0.054 Uiso 0.15 1 calc R . P E 2
Cl9 Cl 0.54183(9) 0.09952(10) 0.51512(9) 0.0737(5) Uani 1 1 d . . . . .
Cl10 Cl 0.67811(8) 0.03080(10) 0.40147(7) 0.0603(3) Uani 1 1 d . . . . .
C5S C 0.6469(3) 0.0158(3) 0.5032(3) 0.0407(9) Uani 1 1 d . . . . .
H5SA H 0.6427 -0.0433 0.5311 0.049 Uiso 1 1 calc R . . . .
H5SB H 0.6942 0.0174 0.5273 0.049 Uiso 1 1 calc R . . . .
Cl7B Cl 0.1171(5) 0.4321(6) 0.4790(6) 0.090(3) Uani 0.25 1 d . . P F 2
Cl8B Cl 0.0200(5) 0.5403(3) 0.3308(3) 0.0693(16) Uani 0.25 1 d . . P F 2
C4SB C 0.0772(11) 0.4348(10) 0.3988(9) 0.032(3) Uiso 0.25 1 d . . P F 2
H4SC H 0.0357 0.4025 0.4191 0.039 Uiso 0.25 1 calc R . P F 2
H4SD H 0.1294 0.4016 0.3697 0.039 Uiso 0.25 1 calc R . P F 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
IrA O1A 2.160(2) . ?
IrA N1A 2.215(2) . ?
IrA N2A 2.042(2) . ?
IrA N3A 2.027(2) . ?
IrA C2A 1.991(3) . ?
IrA C13A 1.993(3) . ?
F1A C24A 1.330(4) . ?
F2A C24A 1.334(4) . ?
F3A C24A 1.330(4) . ?
O1A C1A 1.268(4) . ?
N1A N1A 1.443(5) 2_665 ?
N1A C1A 1.310(4) 2_665 ?
N2A C8A 1.371(4) . ?
N2A C12A 1.345(4) . ?
N3A C19A 1.361(4) . ?
N3A C23A 1.344(4) . ?
C1A N1A 1.310(4) 2_665 ?
C1A C24A 1.531(4) . ?
C2A C3A 1.407(4) . ?
C2A C7A 1.408(4) . ?
C3A C4A 1.397(5) . ?
C4A C5A 1.389(5) . ?
C5A C6A 1.384(5) . ?
C6A C7A 1.402(4) . ?
C7A C8A 1.466(4) . ?
C8A C9A 1.389(4) . ?
C9A C10A 1.387(4) . ?
C10A C11A 1.399(4) . ?
C10A C25A 1.490(4) . ?
C11A C12A 1.382(4) . ?
C13A C14A 1.399(4) . ?
C13A C18A 1.416(4) . ?
C14A C15A 1.394(5) . ?
C15A C16A 1.391(5) . ?
C16A C17A 1.386(5) . ?
C17A C18A 1.396(4) . ?
C18A C19A 1.465(4) . ?
C19A C20A 1.392(4) . ?
C20A C21A 1.389(5) . ?
C21A C22A 1.396(5) . ?
C21A C34A 1.496(4) . ?
C22A C23A 1.385(4) . ?
C25A C26A 1.396(5) . ?
C25A C30A 1.408(5) . ?
C26A C27A 1.397(5) . ?
C26A C31A 1.506(6) . ?
C27A C28A 1.384(6) . ?
C28A C29A 1.388(6) . ?
C28A C32A 1.522(5) . ?
C29A C30A 1.389(5) . ?
C30A C33A 1.504(5) . ?
C34A C35A 1.400(4) . ?
C34A C39A 1.396(5) . ?
C35A C36A 1.393(5) . ?
C35A C40A 1.505(5) . ?
C36A C37A 1.384(5) . ?
C37A C38A 1.388(5) . ?
C37A C41A 1.509(5) . ?
C38A C39A 1.395(4) . ?
C39A C42A 1.512(5) . ?
IrB O1B 2.128(2) . ?
IrB N1B 2.213(2) . ?
IrB N2B 2.041(3) . ?
IrB N3B 2.030(3) . ?
IrB C2B 1.992(3) . ?
IrB C13B 1.994(3) . ?
F1B C24B 1.332(4) . ?
F2B C24B 1.330(4) . ?
F3B C24B 1.342(4) . ?
O1B C1B 1.268(4) . ?
N1B N1B 1.447(5) 2_556 ?
N1B C1B 1.309(4) 2_556 ?
N2B C8B 1.359(4) . ?
N2B C12B 1.344(4) . ?
N3B C19B 1.362(4) . ?
N3B C23B 1.342(4) . ?
C1B N1B 1.309(4) 2_556 ?
C1B C24B 1.526(4) . ?
C2B C3B 1.395(4) . ?
C2B C7B 1.416(4) . ?
C3B C4B 1.388(5) . ?
C4B C5B 1.385(5) . ?
C5B C6B 1.386(5) . ?
C6B C7B 1.397(4) . ?
C7B C8B 1.465(4) . ?
C8B C9B 1.393(4) . ?
C9B C10B 1.391(4) . ?
C10B C11B 1.400(4) . ?
C10B C25B 1.495(4) . ?
C11B C12B 1.368(5) . ?
C13B C14B 1.401(5) . ?
C13B C18B 1.413(5) . ?
C14B C15B 1.385(5) . ?
C15B C16B 1.389(6) . ?
C16B C17B 1.379(6) . ?
C17B C18B 1.397(5) . ?
C18B C19B 1.465(5) . ?
C19B C20B 1.401(5) . ?
C20B C21B 1.373(6) . ?
C21B C22B 1.404(5) . ?
C21B C34B 1.500(5) . ?
C22B C23B 1.373(5) . ?
C25B C26B 1.404(5) . ?
C25B C30B 1.396(5) . ?
C26B C27B 1.388(5) . ?
C26B C31B 1.506(5) . ?
C27B C28B 1.389(6) . ?
C28B C29B 1.379(5) . ?
C28B C32B 1.510(5) . ?
C29B C30B 1.397(5) . ?
C30B C33B 1.514(5) . ?
C34B C35B 1.391(5) . ?
C34B C39B 1.398(5) . ?
C35B C36B 1.385(5) . ?
C35B C40B 1.511(5) . ?
C36B C37B 1.390(5) . ?
C37B C38B 1.374(6) . ?
C37B C41B 1.511(5) . ?
C38B C39B 1.394(5) . ?
C39B C42B 1.507(6) . ?
Cl5A C3S 1.660(7) . ?
Cl6A C3S 1.731(9) . ?
Cl5B C3S 1.842(8) . ?
Cl6B C3S 1.683(7) . ?
Cl1B C1S 1.786(10) . ?
Cl2B C1S 1.676(8) . ?
Cl1A C1S 1.702(8) . ?
Cl2A C1S 1.860(10) . ?
Cl3A C2SA 1.762(6) . ?
Cl4A C2SA 1.752(6) . ?
Cl7A C4SA 1.777(10) . ?
Cl8A C4SA 1.698(8) . ?
Cl3B C2SB 1.67(3) . ?
Cl4B C2SB 1.73(3) . ?
Cl9 C5S 1.761(4) . ?
Cl10 C5S 1.772(5) . ?
Cl7B C4SB 1.723(16) . ?
Cl8B C4SB 1.756(16) . ?

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
O1A IrA N1A 73.72(8) . . ?
N2A IrA O1A 82.61(9) . . ?
N2A IrA N1A 91.89(9) . . ?
N3A IrA O1A 97.44(9) . . ?
N3A IrA N1A 94.12(9) . . ?
N3A IrA N2A 173.76(10) . . ?
C2A IrA O1A 92.95(10) . . ?
C2A IrA N1A 165.55(10) . . ?
C2A IrA N2A 80.63(11) . . ?
C2A IrA N3A 93.13(11) . . ?
C2A IrA C13A 84.80(12) . . ?
C13A IrA O1A 176.97(10) . . ?
C13A IrA N1A 108.71(10) . . ?
C13A IrA N2A 99.00(11) . . ?
C13A IrA N3A 80.68(11) . . ?
C1A O1A IrA 111.52(18) . . ?
N1A N1A IrA 112.0(2) 2_665 . ?
C1A N1A IrA 135.6(2) 2_665 . ?
C1A N1A N1A 110.6(3) 2_665 2_665 ?
C8A N2A IrA 114.91(19) . . ?
C12A N2A IrA 125.7(2) . . ?
C12A N2A C8A 118.9(3) . . ?
C19A N3A IrA 116.3(2) . . ?
C23A N3A IrA 123.6(2) . . ?
C23A N3A C19A 119.7(3) . . ?
O1A C1A N1A 128.1(3) . 2_665 ?
O1A C1A C24A 113.9(3) . . ?
N1A C1A C24A 117.9(3) 2_665 . ?
C3A C2A IrA 128.7(2) . . ?
C3A C2A C7A 117.1(3) . . ?
C7A C2A IrA 114.1(2) . . ?
C4A C3A C2A 120.9(3) . . ?
C5A C4A C3A 120.6(3) . . ?
C6A C5A C4A 119.9(3) . . ?
C5A C6A C7A 119.6(3) . . ?
C2A C7A C8A 115.4(3) . . ?
C6A C7A C2A 121.8(3) . . ?
C6A C7A C8A 122.8(3) . . ?
N2A C8A C7A 113.2(3) . . ?
N2A C8A C9A 120.5(3) . . ?
C9A C8A C7A 126.3(3) . . ?
C10A C9A C8A 120.7(3) . . ?
C9A C10A C11A 117.8(3) . . ?
C9A C10A C25A 122.2(3) . . ?
C11A C10A C25A 120.1(3) . . ?
C12A C11A C10A 119.4(3) . . ?
N2A C12A C11A 122.5(3) . . ?
C14A C13A IrA 128.1(2) . . ?
C14A C13A C18A 117.2(3) . . ?
C18A C13A IrA 114.5(2) . . ?
C15A C14A C13A 121.2(3) . . ?
C16A C15A C14A 120.4(3) . . ?
C17A C16A C15A 120.0(3) . . ?
C16A C17A C18A 119.5(3) . . ?
C13A C18A C19A 114.8(3) . . ?
C17A C18A C13A 121.7(3) . . ?
C17A C18A C19A 123.4(3) . . ?
N3A C19A C18A 113.5(3) . . ?
N3A C19A C20A 119.8(3) . . ?
C20A C19A C18A 126.6(3) . . ?
C21A C20A C19A 121.2(3) . . ?
C20A C21A C22A 117.7(3) . . ?
C20A C21A C34A 120.1(3) . . ?
C22A C21A C34A 122.2(3) . . ?
C23A C22A C21A 119.3(3) . . ?
N3A C23A C22A 122.3(3) . . ?
F1A C24A F2A 107.3(3) . . ?
F1A C24A F3A 107.0(3) . . ?
F1A C24A C1A 112.5(3) . . ?
F2A C24A C1A 112.4(3) . . ?
F3A C24A F2A 107.1(3) . . ?
F3A C24A C1A 110.2(2) . . ?
C26A C25A C10A 120.8(3) . . ?
C26A C25A C30A 120.4(3) . . ?
C30A C25A C10A 118.8(3) . . ?
C25A C26A C27A 119.0(3) . . ?
C25A C26A C31A 121.0(3) . . ?
C27A C26A C31A 120.1(4) . . ?
C28A C27A C26A 121.5(4) . . ?
C27A C28A C29A 118.7(3) . . ?
C27A C28A C32A 120.8(4) . . ?
C29A C28A C32A 120.5(4) . . ?
C28A C29A C30A 121.8(3) . . ?
C25A C30A C33A 120.9(3) . . ?
C29A C30A C25A 118.6(3) . . ?
C29A C30A C33A 120.4(3) . . ?
C35A C34A C21A 120.1(3) . . ?
C39A C34A C21A 119.7(3) . . ?
C39A C34A C35A 120.2(3) . . ?
C34A C35A C40A 120.6(3) . . ?
C36A C35A C34A 118.9(3) . . ?
C36A C35A C40A 120.5(3) . . ?
C37A C36A C35A 122.1(3) . . ?
C36A C37A C38A 118.0(3) . . ?
C36A C37A C41A 120.9(3) . . ?
C38A C37A C41A 121.1(3) . . ?
C37A C38A C39A 121.8(3) . . ?
C34A C39A C42A 121.4(3) . . ?
C38A C39A C34A 119.0(3) . . ?
C38A C39A C42A 119.7(3) . . ?
O1B IrB N1B 74.80(9) . . ?
N2B IrB O1B 88.91(9) . . ?
N2B IrB N1B 95.13(10) . . ?
N3B IrB O1B 95.03(10) . . ?
N3B IrB N1B 88.51(10) . . ?
N3B IrB N2B 175.23(10) . . ?
C2B IrB O1B 92.94(10) . . ?
C2B IrB N1B 167.17(11) . . ?
C2B IrB N2B 80.60(11) . . ?
C2B IrB N3B 96.48(12) . . ?
C2B IrB C13B 84.09(13) . . ?
C13B IrB O1B 174.20(11) . . ?
C13B IrB N1B 108.44(11) . . ?
C13B IrB N2B 95.51(12) . . ?
C13B IrB N3B 80.39(13) . . ?
C1B O1B IrB 113.62(19) . . ?
N1B N1B IrB 112.3(2) 2_556 . ?
C1B N1B IrB 136.5(2) 2_556 . ?
C1B N1B N1B 111.2(3) 2_556 2_556 ?
C8B N2B IrB 116.1(2) . . ?
C12B N2B IrB 124.5(2) . . ?
C12B N2B C8B 119.4(3) . . ?
C19B N3B IrB 116.3(2) . . ?
C23B N3B IrB 124.3(2) . . ?
C23B N3B C19B 119.3(3) . . ?
O1B C1B N1B 128.1(3) . 2_556 ?
O1B C1B C24B 113.9(3) . . ?
N1B C1B C24B 118.0(3) 2_556 . ?
C3B C2B IrB 127.9(2) . . ?
C3B C2B C7B 117.4(3) . . ?
C7B C2B IrB 114.7(2) . . ?
C4B C3B C2B 121.0(3) . . ?
C5B C4B C3B 121.0(3) . . ?
C4B C5B C6B 119.7(3) . . ?
C5B C6B C7B 119.6(3) . . ?
C2B C7B C8B 115.0(3) . . ?
C6B C7B C2B 121.4(3) . . ?
C6B C7B C8B 123.6(3) . . ?
N2B C8B C7B 113.5(3) . . ?
N2B C8B C9B 120.0(3) . . ?
C9B C8B C7B 126.4(3) . . ?
C10B C9B C8B 120.8(3) . . ?
C9B C10B C11B 117.5(3) . . ?
C9B C10B C25B 121.4(3) . . ?
C11B C10B C25B 121.1(3) . . ?
C12B C11B C10B 119.6(3) . . ?
N2B C12B C11B 122.6(3) . . ?
C14B C13B IrB 128.4(3) . . ?
C14B C13B C18B 116.4(3) . . ?
C18B C13B IrB 115.1(2) . . ?
C15B C14B C13B 121.6(4) . . ?
C14B C15B C16B 120.6(4) . . ?
C17B C16B C15B 119.9(3) . . ?
C16B C17B C18B 119.3(4) . . ?
C13B C18B C19B 114.4(3) . . ?
C17B C18B C13B 122.2(3) . . ?
C17B C18B C19B 123.4(3) . . ?
N3B C19B C18B 113.7(3) . . ?
N3B C19B C20B 119.8(3) . . ?
C20B C19B C18B 126.5(3) . . ?
C21B C20B C19B 120.9(3) . . ?
C20B C21B C22B 118.1(3) . . ?
C20B C21B C34B 121.2(3) . . ?
C22B C21B C34B 120.6(3) . . ?
C23B C22B C21B 119.0(3) . . ?
N3B C23B C22B 122.8(3) . . ?
F1B C24B F3B 106.9(3) . . ?
F1B C24B C1B 111.9(3) . . ?
F2B C24B F1B 108.4(3) . . ?
F2B C24B F3B 107.0(3) . . ?
F2B C24B C1B 112.2(3) . . ?
F3B C24B C1B 110.1(3) . . ?
C26B C25B C10B 118.4(3) . . ?
C30B C25B C10B 121.1(3) . . ?
C30B C25B C26B 120.5(3) . . ?
C25B C26B C31B 122.1(3) . . ?
C27B C26B C25B 118.3(3) . . ?
C27B C26B C31B 119.6(3) . . ?
C26B C27B C28B 122.3(3) . . ?
C27B C28B C32B 120.3(4) . . ?
C29B C28B C27B 118.2(3) . . ?
C29B C28B C32B 121.5(4) . . ?
C28B C29B C30B 121.7(3) . . ?
C25B C30B C29B 118.9(3) . . ?
C25B C30B C33B 121.4(3) . . ?
C29B C30B C33B 119.8(3) . . ?
C35B C34B C21B 120.9(3) . . ?
C35B C34B C39B 120.6(3) . . ?
C39B C34B C21B 118.5(3) . . ?
C34B C35B C40B 121.2(4) . . ?
C36B C35B C34B 118.9(3) . . ?
C36B C35B C40B 119.8(4) . . ?
C35B C36B C37B 121.8(4) . . ?
C36B C37B C41B 120.7(4) . . ?
C38B C37B C36B 118.1(4) . . ?
C38B C37B C41B 121.2(4) . . ?
C37B C38B C39B 122.2(3) . . ?
C34B C39B C42B 120.7(3) . . ?
C38B C39B C34B 118.4(4) . . ?
C38B C39B C42B 120.9(3) . . ?
Cl5A C3S Cl6A 118.7(5) . . ?
Cl6B C3S Cl5B 108.4(5) . . ?
Cl2B C1S Cl1B 115.5(4) . . ?
Cl1A C1S Cl2A 111.1(4) . . ?
Cl4A C2SA Cl3A 110.0(3) . . ?
Cl8A C4SA Cl7A 110.0(5) . . ?
Cl3B C2SB Cl4B 116.4(19) . . ?
Cl9 C5S Cl10 110.9(2) . . ?
Cl7B C4SB Cl8B 116.9(9) . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_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_11_16srv477
_database_code_depnum_ccdc_archive 'CCDC 1576093'
_audit_update_record             
;
2017-09-22 deposited with the CCDC.
2017-12-14 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     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C94 H72 F10 Ir2 N6 O2, 2(C H2 Cl2)'
_chemical_formula_sum            'C96 H76 Cl4 F10 Ir2 N6 O2'
_chemical_formula_weight         2061.82
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8310(8)
_cell_length_b                   13.3678(8)
_cell_length_c                   27.8367(16)
_cell_angle_alpha                101.8809(19)
_cell_angle_beta                 93.1589(19)
_cell_angle_gamma                109.7449(19)
_cell_volume                     4357.2(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    120
_cell_measurement_theta_max      31.83
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.831
_shelx_estimated_absorpt_T_min   0.447
_exptl_absorpt_coefficient_mu    3.248
_exptl_absorpt_correction_T_max  0.8595
_exptl_absorpt_correction_T_min  0.5267
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
; SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. 
 wR2(int) was 0.1284 before and 0.0562 after correction. The Ratio of 
 minimum to maximum transmission is 0.6128. 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    1.572
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2044
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 0.00 0.1190
-1.00 0.00 0.00 0.0940
0.00 1.00 0.00 0.0320
0.00 -1.00 0.00 0.0500
0.00 0.00 -1.00 0.0260
0.00 0.00 1.00 0.0290

_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.059
_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°, 25s 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  0.0432
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            84964
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        29.999
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         2.114
_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                19773
_reflns_number_total             25354
_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         3.223
_refine_diff_density_min         -7.359
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.283
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1129
_refine_ls_number_reflns         25354
_refine_ls_number_restraints     1090
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0624
_refine_ls_restrained_S_all      1.261
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+44.0740P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1350
_refine_special_details          
;
 One DCM molecule shows extensive disorder, approximated by 7 chlorine 
and two methylene group positions with partial occuapncies (one methylene 
position was impossible to locate). 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
2. Restrained distances
 Cl3-C96 \\sim Cl4-C96 \\sim Cl5-C96 \\sim Cl6-C97 \\sim Cl7-C97
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Uiso(H65A)=Uiso(H65B)=Uiso(H65C)=FVAR(1)
 Uiso(H66A)=Uiso(H66B)=Uiso(H66C)=FVAR(2)
 Uiso(H67A)=Uiso(H67B)=Uiso(H67C)=FVAR(3)
 Uiso(H74A)=Uiso(H74B)=Uiso(H74C)=FVAR(4)
 Uiso(H75A)=Uiso(H75B)=Uiso(H75C)=FVAR(5)
 Uiso(H76A)=Uiso(H76B)=Uiso(H76C)=FVAR(6)
 Uiso(H83A)=Uiso(H83B)=Uiso(H83C)=FVAR(7)
 Uiso(H84A)=Uiso(H84B)=Uiso(H84C)=FVAR(8)
 Uiso(H85A)=Uiso(H85B)=Uiso(H85C)=FVAR(9)
 Uiso(H92A)=Uiso(H92B)=Uiso(H92C)=FVAR(10)
 Uiso(H93A)=Uiso(H93B)=Uiso(H93C)=FVAR(11)
 Uiso(H94A)=Uiso(H94B)=Uiso(H94C)=FVAR(12)
 Fixed Sof: Cl6(0.5) Cl7(0.5) Cl3(0.4) Cl4(0.27) Cl5(0.13) Cl8(0.1) Cl9(0.1)
 C97(0.5) H97A(0.5) H97B(0.5) C96(0.4) H96A(0.4) H96B(0.4)
5.a Riding coordinates:
 C97(H97A,H97B), C96(H96A,H96B)
5.b Secondary CH2 refined with riding coordinates:
 C95(H95A,H95B)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C12(H12), C13(H13), C15(H15),
 C16(H16), C17(H17), C18(H18), C21(H21), C23(H23), C24(H24), C26(H26), C27(H27),
  C28(H28), C29(H29), C32(H32), C34(H34), C35(H35), C37(H37), C38(H38),
 C39(H39), C40(H40), C43(H43), C45(H45), C46(H46), C61(H61), C63(H63), C70(H70),
  C72(H72), C79(H79), C81(H81), C88(H88), C90(H90)
5.d Idealised Me refined as rotating group:
 C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C74(H74A,H74B,
 H74C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C83(H83A,H83B,H83C), C84(H84A,
 H84B,H84C), C85(H85A,H85B,H85C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C),
 C94(H94A,H94B,H94C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.06467(2) 0.91451(2) 0.29624(2) 0.01578(6) Uani 1 1 d . U . . .
Ir2 Ir 0.07677(2) 0.53999(2) 0.21927(2) 0.01940(6) Uani 1 1 d . U . . .
F1 F 0.0954(4) 0.8573(4) 0.14438(18) 0.0400(11) Uani 1 1 d . U . . .
F2 F 0.2234(5) 1.0439(5) 0.1218(2) 0.0566(15) Uani 1 1 d . U . . .
F3 F 0.4357(5) 1.1525(4) 0.1683(2) 0.0568(15) Uani 1 1 d . U . . .
F4 F 0.5174(5) 1.0761(5) 0.2397(2) 0.0596(16) Uani 1 1 d . U . . .
F5 F 0.3866(4) 0.8923(4) 0.26374(17) 0.0453(13) Uani 1 1 d . U . . .
F6 F -0.2595(3) 0.5883(4) 0.24436(16) 0.0313(9) Uani 1 1 d . U . . .
F7 F -0.4148(3) 0.4200(4) 0.2693(2) 0.0430(12) Uani 1 1 d . U . . .
F8 F -0.3580(4) 0.3320(4) 0.3412(2) 0.0567(15) Uani 1 1 d . U . . .
F9 F -0.1442(4) 0.4073(4) 0.3860(2) 0.0506(14) Uani 1 1 d . U . . .
F10 F 0.0126(3) 0.5733(4) 0.36008(16) 0.0315(9) Uani 1 1 d . U . . .
O1 O -0.0576(4) 0.7699(4) 0.30684(17) 0.0213(9) Uani 1 1 d . U . . .
O2 O 0.1712(4) 0.6802(4) 0.19278(18) 0.0242(10) Uani 1 1 d . U . . .
N1 N 0.1055(4) 0.7797(4) 0.2536(2) 0.0172(10) Uani 1 1 d . U . . .
N2 N 0.0401(4) 0.6748(4) 0.2623(2) 0.0178(10) Uani 1 1 d . U . . .
N3 N -0.0224(4) 0.9249(4) 0.2353(2) 0.0198(10) Uani 1 1 d . U . . .
N4 N 0.1539(4) 0.9206(4) 0.3602(2) 0.0178(10) Uani 1 1 d . U . . .
N5 N -0.0689(5) 0.5019(5) 0.1748(2) 0.0238(11) Uani 1 1 d . U . . .
N6 N 0.2216(4) 0.5683(4) 0.2630(2) 0.0197(10) Uani 1 1 d . U . . .
C1 C 0.1665(5) 0.7694(5) 0.2183(2) 0.0206(12) Uani 1 1 d . U . . .
C2 C -0.0385(5) 0.6826(5) 0.2892(2) 0.0174(11) Uani 1 1 d . U . . .
C3 C 0.1702(5) 1.0535(5) 0.2848(2) 0.0171(11) Uani 1 1 d . U . . .
C4 C 0.2765(5) 1.1182(5) 0.3106(2) 0.0211(12) Uani 1 1 d . U . . .
H4 H 0.3070 1.0949 0.3362 0.025 Uiso 1 1 calc R . . . .
C5 C 0.3381(6) 1.2162(5) 0.2992(3) 0.0240(13) Uani 1 1 d . U . . .
H5 H 0.4106 1.2581 0.3167 0.029 Uiso 1 1 calc R . . . .
C6 C 0.2949(6) 1.2533(6) 0.2627(3) 0.0257(14) Uani 1 1 d . U . . .
H6 H 0.3379 1.3203 0.2553 0.031 Uiso 1 1 calc R . . . .
C7 C 0.1899(6) 1.1933(5) 0.2371(3) 0.0221(13) Uani 1 1 d . U . . .
H7 H 0.1593 1.2199 0.2127 0.027 Uiso 1 1 calc R . . . .
C8 C 0.1283(5) 1.0931(5) 0.2470(2) 0.0181(12) Uani 1 1 d . U . . .
C9 C 0.0207(5) 1.0182(5) 0.2193(2) 0.0189(12) Uani 1 1 d . U . . .
C10 C -0.0342(6) 1.0328(6) 0.1780(2) 0.0240(13) Uani 1 1 d . U . . .
H10 H -0.0045 1.0989 0.1675 0.029 Uiso 1 1 calc R . . . .
C11 C -0.1317(6) 0.9515(6) 0.1522(3) 0.0272(14) Uani 1 1 d . U . . .
C12 C -0.1745(6) 0.8571(6) 0.1700(3) 0.0304(16) Uani 1 1 d . U . . .
H12 H -0.2420 0.8006 0.1535 0.037 Uiso 1 1 calc R . . . .
C13 C -0.1197(6) 0.8456(6) 0.2109(3) 0.0253(14) Uani 1 1 d . U . . .
H13 H -0.1500 0.7810 0.2225 0.030 Uiso 1 1 calc R . . . .
C14 C 0.0001(5) 1.0025(5) 0.3444(2) 0.0159(11) Uani 1 1 d . U . . .
C15 C -0.0827(5) 1.0442(5) 0.3356(3) 0.0222(13) Uani 1 1 d . U . . .
H15 H -0.1100 1.0388 0.3024 0.027 Uiso 1 1 calc R . . . .
C16 C -0.1267(6) 1.0935(6) 0.3739(3) 0.0265(14) Uani 1 1 d . U . . .
H16 H -0.1822 1.1226 0.3666 0.032 Uiso 1 1 calc R . . . .
C17 C -0.0904(6) 1.1007(6) 0.4225(3) 0.0270(14) Uani 1 1 d . U . . .
H17 H -0.1210 1.1345 0.4487 0.032 Uiso 1 1 calc R . . . .
C18 C -0.0093(6) 1.0585(6) 0.4330(3) 0.0228(13) Uani 1 1 d . U . . .
H18 H 0.0158 1.0631 0.4664 0.027 Uiso 1 1 calc R . . . .
C19 C 0.0353(5) 1.0096(5) 0.3947(2) 0.0180(11) Uani 1 1 d . U . . .
C20 C 0.1234(5) 0.9652(5) 0.4026(2) 0.0184(11) Uani 1 1 d . U . . .
C21 C 0.1748(5) 0.9676(5) 0.4482(2) 0.0196(12) Uani 1 1 d . U . . .
H21 H 0.1511 0.9978 0.4777 0.024 Uiso 1 1 calc R . . . .
C22 C 0.2602(5) 0.9267(5) 0.4513(2) 0.0202(12) Uani 1 1 d . U . . .
C23 C 0.2937(6) 0.8862(6) 0.4072(3) 0.0232(13) Uani 1 1 d . U . . .
H23 H 0.3536 0.8596 0.4078 0.028 Uiso 1 1 calc R . . . .
C24 C 0.2402(5) 0.8845(5) 0.3628(2) 0.0202(12) Uani 1 1 d . U . . .
H24 H 0.2646 0.8571 0.3329 0.024 Uiso 1 1 calc R . . . .
C25 C -0.0174(6) 0.4090(5) 0.2406(2) 0.0221(12) Uani 1 1 d . U . . .
C26 C 0.0138(6) 0.3597(6) 0.2759(3) 0.0258(14) Uani 1 1 d . U . . .
H26 H 0.0881 0.3897 0.2927 0.031 Uiso 1 1 calc R . . . .
C27 C -0.0611(7) 0.2691(6) 0.2867(3) 0.0313(16) Uani 1 1 d . U . . .
H27 H -0.0378 0.2379 0.3111 0.038 Uiso 1 1 calc R . . . .
C28 C -0.1709(7) 0.2216(6) 0.2626(3) 0.0350(17) Uani 1 1 d . U . . .
H28 H -0.2220 0.1588 0.2706 0.042 Uiso 1 1 calc R . . . .
C29 C -0.2035(6) 0.2670(6) 0.2275(3) 0.0321(16) Uani 1 1 d . U . . .
H29 H -0.2779 0.2358 0.2109 0.038 Uiso 1 1 calc R . . . .
C30 C -0.1282(6) 0.3586(6) 0.2161(3) 0.0253(14) Uani 1 1 d . U . . .
C31 C -0.1565(6) 0.4142(6) 0.1797(3) 0.0266(14) Uani 1 1 d . U . . .
C32 C -0.2605(6) 0.3850(6) 0.1517(3) 0.0313(16) Uani 1 1 d . U . . .
H32 H -0.3211 0.3233 0.1551 0.038 Uiso 1 1 calc R . . . .
C33 C -0.2761(7) 0.4458(7) 0.1187(3) 0.0358(17) Uani 1 1 d . U . . .
C34 C -0.1848(7) 0.5352(7) 0.1149(3) 0.040(2) Uani 1 1 d . U . . .
H34 H -0.1924 0.5779 0.0924 0.048 Uiso 1 1 calc R . . . .
C35 C -0.0828(6) 0.5627(7) 0.1434(3) 0.0338(17) Uani 1 1 d . U . . .
H35 H -0.0218 0.6252 0.1409 0.041 Uiso 1 1 calc R . . . .
C36 C 0.1362(6) 0.4383(6) 0.1761(3) 0.0242(13) Uani 1 1 d . U . . .
C37 C 0.0839(7) 0.3596(6) 0.1321(3) 0.0341(16) Uani 1 1 d . U . . .
H37 H 0.0088 0.3479 0.1202 0.041 Uiso 1 1 calc R . . . .
C38 C 0.1391(7) 0.2985(7) 0.1055(3) 0.0386(18) Uani 1 1 d . U . . .
H38 H 0.1012 0.2450 0.0760 0.046 Uiso 1 1 calc R . . . .
C39 C 0.2488(7) 0.3143(6) 0.1214(3) 0.0346(16) Uani 1 1 d . U . . .
H39 H 0.2867 0.2734 0.1024 0.042 Uiso 1 1 calc R . . . .
C40 C 0.3028(6) 0.3902(6) 0.1650(3) 0.0290(14) Uani 1 1 d . U . . .
H40 H 0.3777 0.4004 0.1764 0.035 Uiso 1 1 calc R . . . .
C41 C 0.2483(6) 0.4517(6) 0.1924(3) 0.0241(13) Uani 1 1 d . U . . .
C42 C 0.2947(5) 0.5262(5) 0.2409(2) 0.0207(12) Uani 1 1 d . U . . .
C43 C 0.4012(5) 0.5517(5) 0.2663(2) 0.0202(12) Uani 1 1 d . U . . .
H43 H 0.4536 0.5258 0.2501 0.024 Uiso 1 1 calc R . . . .
C44 C 0.4313(5) 0.6142(5) 0.3147(3) 0.0208(12) Uani 1 1 d . U . . .
C45 C 0.3522(6) 0.6508(6) 0.3370(3) 0.0235(13) Uani 1 1 d . U . . .
H45 H 0.3684 0.6916 0.3705 0.028 Uiso 1 1 calc R . . . .
C46 C 0.2496(6) 0.6270(6) 0.3099(3) 0.0231(13) Uani 1 1 d . U . . .
H46 H 0.1967 0.6536 0.3252 0.028 Uiso 1 1 calc R . . . .
C47 C 0.2375(6) 0.8722(5) 0.2055(3) 0.0228(12) Uani 1 1 d . U . . .
C48 C 0.1986(6) 0.9100(6) 0.1683(3) 0.0302(14) Uani 1 1 d . U . . .
C49 C 0.2646(7) 1.0058(7) 0.1561(3) 0.0374(16) Uani 1 1 d . U . . .
C50 C 0.3715(7) 1.0619(6) 0.1800(3) 0.0364(16) Uani 1 1 d . U . . .
C51 C 0.4132(7) 1.0241(7) 0.2163(3) 0.0363(16) Uani 1 1 d . U . . .
C52 C 0.3459(6) 0.9291(6) 0.2284(3) 0.0300(15) Uani 1 1 d . U . . .
C53 C -0.1192(5) 0.5823(5) 0.3006(2) 0.0201(12) Uani 1 1 d . U . . .
C54 C -0.2287(5) 0.5438(5) 0.2791(3) 0.0233(13) Uani 1 1 d . U . . .
C55 C -0.3094(6) 0.4591(6) 0.2924(3) 0.0282(14) Uani 1 1 d . U . . .
C56 C -0.2795(7) 0.4132(6) 0.3280(3) 0.0352(16) Uani 1 1 d . U . . .
C57 C -0.1719(7) 0.4506(6) 0.3507(3) 0.0329(16) Uani 1 1 d . U . . .
C58 C -0.0921(6) 0.5352(5) 0.3369(3) 0.0225(13) Uani 1 1 d . U . . .
C59 C -0.1905(6) 0.9604(7) 0.1061(3) 0.0330(16) Uani 1 1 d . U . . .
C60 C -0.1446(7) 0.9503(9) 0.0620(3) 0.045(2) Uani 1 1 d . U . . .
C61 C -0.2023(8) 0.9543(9) 0.0191(3) 0.052(2) Uani 1 1 d . U . . .
H61 H -0.1718 0.9455 -0.0111 0.062 Uiso 1 1 calc R . . . .
C62 C -0.3019(8) 0.9706(9) 0.0194(3) 0.049(2) Uani 1 1 d . U . . .
C63 C -0.3465(8) 0.9806(9) 0.0631(3) 0.048(2) Uani 1 1 d . U . . .
H63 H -0.4163 0.9908 0.0634 0.057 Uiso 1 1 calc R . . . .
C64 C -0.2921(7) 0.9763(7) 0.1072(3) 0.0365(17) Uani 1 1 d . U . . .
C65 C -0.0375(9) 0.9277(12) 0.0590(4) 0.074(4) Uani 1 1 d . U . . .
H65A H 0.0255 0.9935 0.0762 0.08(2) Uiso 1 1 calc GR . . . .
H65B H -0.0272 0.9076 0.0241 0.08(2) Uiso 1 1 calc GR . . . .
H65C H -0.0412 0.8675 0.0746 0.08(2) Uiso 1 1 calc GR . . . .
C66 C -0.3645(10) 0.9725(12) -0.0285(4) 0.074(4) Uani 1 1 d . U . . .
H66A H -0.3227 1.0381 -0.0395 0.11(3) Uiso 1 1 calc GR . . . .
H66B H -0.4388 0.9735 -0.0226 0.11(3) Uiso 1 1 calc GR . . . .
H66C H -0.3723 0.9072 -0.0542 0.11(3) Uiso 1 1 calc GR . . . .
C67 C -0.3459(8) 0.9858(9) 0.1535(3) 0.051(2) Uani 1 1 d . U . . .
H67A H -0.3778 0.9133 0.1604 0.049(16) Uiso 1 1 calc GR . . . .
H67B H -0.4054 1.0150 0.1491 0.049(16) Uiso 1 1 calc GR . . . .
H67C H -0.2898 1.0352 0.1813 0.049(16) Uiso 1 1 calc GR . . . .
C68 C 0.3130(5) 0.9254(5) 0.5000(2) 0.0199(12) Uani 1 1 d . U . . .
C69 C 0.2977(6) 0.8240(6) 0.5117(3) 0.0258(13) Uani 1 1 d . U . . .
C70 C 0.3420(6) 0.8254(6) 0.5587(3) 0.0281(14) Uani 1 1 d . U . . .
H70 H 0.3333 0.7578 0.5670 0.034 Uiso 1 1 calc R . . . .
C71 C 0.3982(6) 0.9215(6) 0.5937(3) 0.0279(14) Uani 1 1 d . U . . .
C72 C 0.4119(6) 1.0198(6) 0.5810(3) 0.0251(13) Uani 1 1 d . U . . .
H72 H 0.4499 1.0864 0.6051 0.030 Uiso 1 1 calc R . . . .
C73 C 0.3720(5) 1.0243(6) 0.5347(3) 0.0233(13) Uani 1 1 d . U . . .
C74 C 0.2317(8) 0.7158(6) 0.4761(3) 0.0398(19) Uani 1 1 d . U . . .
H74A H 0.1676 0.7224 0.4579 0.059(18) Uiso 1 1 calc GR . . . .
H74B H 0.2049 0.6593 0.4947 0.059(18) Uiso 1 1 calc GR . . . .
H74C H 0.2796 0.6956 0.4527 0.059(18) Uiso 1 1 calc GR . . . .
C75 C 0.4431(8) 0.9223(8) 0.6455(3) 0.046(2) Uani 1 1 d . U . . .
H75A H 0.5160 0.9140 0.6451 0.12(3) Uiso 1 1 calc GR . . . .
H75B H 0.3909 0.8617 0.6566 0.12(3) Uiso 1 1 calc GR . . . .
H75C H 0.4512 0.9919 0.6683 0.12(3) Uiso 1 1 calc GR . . . .
C76 C 0.3955(7) 1.1342(6) 0.5225(3) 0.0326(16) Uani 1 1 d . U . . .
H76A H 0.4313 1.1353 0.4923 0.054(17) Uiso 1 1 calc GR . . . .
H76B H 0.4454 1.1920 0.5500 0.054(17) Uiso 1 1 calc GR . . . .
H76C H 0.3252 1.1467 0.5173 0.054(17) Uiso 1 1 calc GR . . . .
C77 C -0.3846(7) 0.4158(7) 0.0868(3) 0.0414(18) Uani 1 1 d . U . . .
C78 C -0.4148(9) 0.3290(9) 0.0458(4) 0.056(2) Uani 1 1 d . U . . .
C79 C -0.5128(9) 0.3087(10) 0.0141(4) 0.066(3) Uani 1 1 d . U . . .
H79 H -0.5341 0.2490 -0.0142 0.079 Uiso 1 1 calc R . . . .
C80 C -0.5778(8) 0.3697(9) 0.0219(4) 0.053(2) Uani 1 1 d . U . . .
C81 C -0.5462(8) 0.4555(9) 0.0632(4) 0.056(2) Uani 1 1 d . U . . .
H81 H -0.5912 0.4992 0.0693 0.068 Uiso 1 1 calc R . . . .
C82 C -0.4492(7) 0.4808(8) 0.0967(4) 0.050(2) Uani 1 1 d . U . . .
C83 C -0.3452(13) 0.2584(13) 0.0350(5) 0.105(6) Uani 1 1 d . U . . .
H83A H -0.2670 0.3049 0.0363 0.12(3) Uiso 1 1 calc GR . . . .
H83B H -0.3723 0.2095 0.0019 0.12(3) Uiso 1 1 calc GR . . . .
H83C H -0.3510 0.2148 0.0597 0.12(3) Uiso 1 1 calc GR . . . .
C84 C -0.6814(9) 0.3456(11) -0.0142(4) 0.076(4) Uani 1 1 d . U . . .
H84A H -0.7484 0.3130 0.0007 0.10(3) Uiso 1 1 calc GR . . . .
H84B H -0.6806 0.2945 -0.0448 0.10(3) Uiso 1 1 calc GR . . . .
H84C H -0.6822 0.4138 -0.0217 0.10(3) Uiso 1 1 calc GR . . . .
C85 C -0.4220(9) 0.5739(10) 0.1423(5) 0.075(4) Uani 1 1 d . U . . .
H85A H -0.4195 0.5458 0.1721 0.17(4) Uiso 1 1 calc GR . . . .
H85B H -0.4797 0.6068 0.1426 0.17(4) Uiso 1 1 calc GR . . . .
H85C H -0.3492 0.6293 0.1418 0.17(4) Uiso 1 1 calc GR . . . .
C86 C 0.5438(5) 0.6433(5) 0.3433(3) 0.0221(12) Uani 1 1 d . U . . .
C87 C 0.5560(6) 0.5888(6) 0.3798(3) 0.0253(13) Uani 1 1 d . U . . .
C88 C 0.6608(6) 0.6204(6) 0.4074(3) 0.0284(14) Uani 1 1 d . U . . .
H88 H 0.6699 0.5822 0.4316 0.034 Uiso 1 1 calc R . . . .
C89 C 0.7525(6) 0.7063(6) 0.4005(3) 0.0303(15) Uani 1 1 d . U . . .
C90 C 0.7374(6) 0.7604(6) 0.3647(3) 0.0297(15) Uani 1 1 d . U . . .
H90 H 0.7989 0.8193 0.3595 0.036 Uiso 1 1 calc R . . . .
C91 C 0.6339(6) 0.7300(6) 0.3359(3) 0.0245(13) Uani 1 1 d . U . . .
C92 C 0.4598(6) 0.4970(6) 0.3901(3) 0.0348(17) Uani 1 1 d . U . . .
H92A H 0.4142 0.5276 0.4113 0.065(19) Uiso 1 1 calc GR . . . .
H92B H 0.4889 0.4523 0.4069 0.065(19) Uiso 1 1 calc GR . . . .
H92C H 0.4139 0.4514 0.3588 0.065(19) Uiso 1 1 calc GR . . . .
C93 C 0.8644(7) 0.7409(8) 0.4315(3) 0.041(2) Uani 1 1 d . U . . .
H93A H 0.9215 0.7388 0.4098 0.08(2) Uiso 1 1 calc GR . . . .
H93B H 0.8608 0.6910 0.4532 0.08(2) Uiso 1 1 calc GR . . . .
H93C H 0.8836 0.8156 0.4518 0.08(2) Uiso 1 1 calc GR . . . .
C94 C 0.6249(7) 0.7906(7) 0.2962(3) 0.0357(17) Uani 1 1 d . U . . .
H94A H 0.6143 0.7417 0.2634 0.07(2) Uiso 1 1 calc GR . . . .
H94B H 0.6936 0.8545 0.3000 0.07(2) Uiso 1 1 calc GR . . . .
H94C H 0.5610 0.8148 0.2996 0.07(2) Uiso 1 1 calc GR . . . .
Cl1 Cl 0.1478(3) 1.4137(2) 0.41300(13) 0.0707(8) Uani 1 1 d . U . . .
Cl2 Cl 0.2690(2) 1.2802(2) 0.44154(10) 0.0552(6) Uani 1 1 d . U . . .
Cl6 Cl -0.6249(7) 0.7413(7) 0.1097(3) 0.090(2) Uani 0.5 1 d D U P A 1
Cl7 Cl -0.8529(9) 0.6799(12) 0.0651(4) 0.152(5) Uani 0.5 1 d D U P A 1
Cl3 Cl -0.5482(9) 0.7447(9) 0.1846(4) 0.093(3) Uani 0.4 1 d D U P B 2
Cl4 Cl -0.6232(14) 0.7935(14) 0.0994(6) 0.095(5) Uiso 0.27 1 d D U P B 2
Cl5 Cl -0.601(3) 0.724(3) 0.0771(11) 0.111(11) Uiso 0.13 1 d D U P B 2
Cl8 Cl -0.852(4) 0.535(4) 0.0304(17) 0.106(13) Uiso 0.1 1 d . U P C 3
Cl9 Cl -0.983(4) 0.635(4) 0.0192(18) 0.117(14) Uiso 0.1 1 d . U P D 3
C95 C 0.1759(7) 1.2929(6) 0.3963(3) 0.0375(17) Uani 1 1 d . U . . .
H95A H 0.2082 1.2909 0.3647 0.045 Uiso 1 1 calc R . . . .
H95B H 0.1049 1.2296 0.3906 0.045 Uiso 1 1 calc R . . . .
C97 C -0.7506(13) 0.6320(19) 0.0863(10) 0.079(7) Uiso 0.5 1 d D U P A 1
H97A H -0.7384 0.5787 0.0588 0.095 Uiso 0.5 1 d R . P A 1
H97B H -0.7773 0.5957 0.1132 0.095 Uiso 0.5 1 d R . P A 1
C96 C -0.647(3) 0.687(2) 0.1307(8) 0.093(11) Uiso 0.4 1 d D U P B 2
H96A H -0.6345 0.6229 0.1102 0.111 Uiso 0.4 1 d R . P B 2
H96B H -0.7235 0.6641 0.1395 0.111 Uiso 0.4 1 d R . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 O1 2.126(4) . ?
Ir1 N1 2.181(5) . ?
Ir1 N3 2.034(5) . ?
Ir1 N4 2.034(5) . ?
Ir1 C3 1.995(6) . ?
Ir1 C14 1.999(6) . ?
Ir2 O2 2.158(5) . ?
Ir2 N2 2.156(5) . ?
Ir2 N5 2.032(6) . ?
Ir2 N6 2.040(5) . ?
Ir2 C25 1.989(7) . ?
Ir2 C36 2.000(7) . ?
F1 C48 1.332(9) . ?
F2 C49 1.334(10) . ?
F3 C50 1.329(9) . ?
F4 C51 1.335(10) . ?
F5 C52 1.341(9) . ?
F6 C54 1.342(8) . ?
F7 C55 1.344(8) . ?
F8 C56 1.339(8) . ?
F9 C57 1.327(8) . ?
F10 C58 1.337(8) . ?
O1 C2 1.278(8) . ?
O2 C1 1.280(8) . ?
N1 N2 1.448(6) . ?
N1 C1 1.302(8) . ?
N2 C2 1.308(8) . ?
N3 C9 1.360(8) . ?
N3 C13 1.364(8) . ?
N4 C20 1.351(8) . ?
N4 C24 1.353(8) . ?
N5 C31 1.360(9) . ?
N5 C35 1.353(9) . ?
N6 C42 1.362(8) . ?
N6 C46 1.335(8) . ?
C1 C47 1.495(9) . ?
C2 C53 1.499(8) . ?
C3 C4 1.401(9) . ?
C3 C8 1.425(8) . ?
C4 C5 1.392(9) . ?
C5 C6 1.385(10) . ?
C6 C7 1.377(9) . ?
C7 C8 1.399(9) . ?
C8 C9 1.461(9) . ?
C9 C10 1.397(9) . ?
C10 C11 1.387(9) . ?
C11 C12 1.398(10) . ?
C11 C59 1.500(10) . ?
C12 C13 1.368(9) . ?
C14 C15 1.389(8) . ?
C14 C19 1.422(9) . ?
C15 C16 1.384(10) . ?
C16 C17 1.381(10) . ?
C17 C18 1.385(9) . ?
C18 C19 1.387(9) . ?
C19 C20 1.469(8) . ?
C20 C21 1.387(9) . ?
C21 C22 1.386(9) . ?
C22 C23 1.388(9) . ?
C22 C68 1.486(9) . ?
C23 C24 1.374(9) . ?
C25 C26 1.400(9) . ?
C25 C30 1.414(9) . ?
C26 C27 1.369(10) . ?
C27 C28 1.398(11) . ?
C28 C29 1.368(10) . ?
C29 C30 1.390(10) . ?
C30 C31 1.469(9) . ?
C31 C32 1.397(9) . ?
C32 C33 1.393(10) . ?
C33 C34 1.390(11) . ?
C33 C77 1.492(11) . ?
C34 C35 1.385(10) . ?
C36 C37 1.400(10) . ?
C36 C41 1.425(10) . ?
C37 C38 1.385(11) . ?
C38 C39 1.383(12) . ?
C39 C40 1.383(11) . ?
C40 C41 1.391(10) . ?
C41 C42 1.457(9) . ?
C42 C43 1.400(9) . ?
C43 C44 1.386(9) . ?
C44 C45 1.392(9) . ?
C44 C86 1.496(9) . ?
C45 C46 1.384(9) . ?
C47 C48 1.380(10) . ?
C47 C52 1.382(10) . ?
C48 C49 1.397(11) . ?
C49 C50 1.373(12) . ?
C50 C51 1.379(12) . ?
C51 C52 1.392(10) . ?
C53 C54 1.375(9) . ?
C53 C58 1.381(9) . ?
C54 C55 1.382(9) . ?
C55 C56 1.370(11) . ?
C56 C57 1.365(11) . ?
C57 C58 1.385(10) . ?
C59 C60 1.393(11) . ?
C59 C64 1.390(11) . ?
C60 C61 1.389(11) . ?
C60 C65 1.506(13) . ?
C61 C62 1.367(13) . ?
C62 C63 1.373(13) . ?
C62 C66 1.528(12) . ?
C63 C64 1.399(11) . ?
C64 C67 1.499(12) . ?
C68 C69 1.412(9) . ?
C68 C73 1.404(9) . ?
C69 C70 1.391(10) . ?
C69 C74 1.511(10) . ?
C70 C71 1.378(11) . ?
C71 C72 1.387(10) . ?
C71 C75 1.520(10) . ?
C72 C73 1.383(9) . ?
C73 C76 1.510(10) . ?
C77 C78 1.378(14) . ?
C77 C82 1.389(14) . ?
C78 C79 1.408(13) . ?
C78 C83 1.503(17) . ?
C79 C80 1.347(16) . ?
C80 C81 1.375(15) . ?
C80 C84 1.520(12) . ?
C81 C82 1.410(12) . ?
C82 C85 1.514(15) . ?
C86 C87 1.397(10) . ?
C86 C91 1.392(9) . ?
C87 C88 1.395(9) . ?
C87 C92 1.507(10) . ?
C88 C89 1.392(10) . ?
C89 C90 1.388(11) . ?
C89 C93 1.507(10) . ?
C90 C91 1.398(10) . ?
C91 C94 1.521(10) . ?
Cl1 C95 1.749(8) . ?
Cl2 C95 1.761(9) . ?
Cl6 C97 1.749(17) . ?
Cl7 C97 1.767(17) . ?
Cl3 C96 1.760(19) . ?
Cl4 C96 1.770(19) . ?
Cl5 C96 1.74(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
O1 Ir1 N1 74.71(18) . . ?
N3 Ir1 O1 96.4(2) . . ?
N3 Ir1 N1 91.9(2) . . ?
N4 Ir1 O1 87.33(19) . . ?
N4 Ir1 N1 93.5(2) . . ?
N4 Ir1 N3 174.1(2) . . ?
C3 Ir1 O1 175.8(2) . . ?
C3 Ir1 N1 107.8(2) . . ?
C3 Ir1 N3 80.2(2) . . ?
C3 Ir1 N4 95.8(2) . . ?
C3 Ir1 C14 89.0(2) . . ?
C14 Ir1 O1 88.7(2) . . ?
C14 Ir1 N1 162.8(2) . . ?
C14 Ir1 N3 94.6(2) . . ?
C14 Ir1 N4 80.9(2) . . ?
N2 Ir2 O2 75.09(19) . . ?
N5 Ir2 O2 96.7(2) . . ?
N5 Ir2 N2 87.2(2) . . ?
N5 Ir2 N6 176.5(2) . . ?
N6 Ir2 O2 85.9(2) . . ?
N6 Ir2 N2 95.8(2) . . ?
C25 Ir2 O2 176.7(2) . . ?
C25 Ir2 N2 105.0(2) . . ?
C25 Ir2 N5 80.1(2) . . ?
C25 Ir2 N6 97.3(2) . . ?
C25 Ir2 C36 86.1(3) . . ?
C36 Ir2 O2 93.9(2) . . ?
C36 Ir2 N2 168.6(3) . . ?
C36 Ir2 N5 97.3(3) . . ?
C36 Ir2 N6 80.1(2) . . ?
C2 O1 Ir1 113.8(4) . . ?
C1 O2 Ir2 112.2(4) . . ?
N2 N1 Ir1 112.8(3) . . ?
C1 N1 Ir1 134.9(4) . . ?
C1 N1 N2 111.9(5) . . ?
N1 N2 Ir2 113.4(3) . . ?
C2 N2 Ir2 134.4(4) . . ?
C2 N2 N1 111.4(5) . . ?
C9 N3 Ir1 116.3(4) . . ?
C9 N3 C13 119.7(6) . . ?
C13 N3 Ir1 124.0(4) . . ?
C20 N4 Ir1 116.1(4) . . ?
C20 N4 C24 118.9(6) . . ?
C24 N4 Ir1 125.0(4) . . ?
C31 N5 Ir2 116.8(4) . . ?
C35 N5 Ir2 123.0(5) . . ?
C35 N5 C31 120.0(6) . . ?
C42 N6 Ir2 115.6(4) . . ?
C46 N6 Ir2 124.9(4) . . ?
C46 N6 C42 119.4(6) . . ?
O2 C1 N1 126.9(6) . . ?
O2 C1 C47 116.1(6) . . ?
N1 C1 C47 117.0(6) . . ?
O1 C2 N2 126.3(6) . . ?
O1 C2 C53 113.6(5) . . ?
N2 C2 C53 120.1(6) . . ?
C4 C3 Ir1 128.1(5) . . ?
C4 C3 C8 117.0(6) . . ?
C8 C3 Ir1 114.8(4) . . ?
C5 C4 C3 121.0(6) . . ?
C6 C5 C4 120.8(6) . . ?
C7 C6 C5 120.2(6) . . ?
C6 C7 C8 119.7(6) . . ?
C3 C8 C9 114.1(5) . . ?
C7 C8 C3 121.3(6) . . ?
C7 C8 C9 124.5(6) . . ?
N3 C9 C8 113.9(5) . . ?
N3 C9 C10 120.2(6) . . ?
C10 C9 C8 125.8(6) . . ?
C11 C10 C9 120.5(6) . . ?
C10 C11 C12 117.8(6) . . ?
C10 C11 C59 122.6(7) . . ?
C12 C11 C59 119.5(6) . . ?
C13 C12 C11 120.4(6) . . ?
N3 C13 C12 121.4(6) . . ?
C15 C14 Ir1 129.3(5) . . ?
C15 C14 C19 116.7(6) . . ?
C19 C14 Ir1 113.4(4) . . ?
C16 C15 C14 121.9(6) . . ?
C17 C16 C15 120.5(6) . . ?
C16 C17 C18 119.6(6) . . ?
C17 C18 C19 120.0(6) . . ?
C14 C19 C20 115.2(5) . . ?
C18 C19 C14 121.3(6) . . ?
C18 C19 C20 123.5(6) . . ?
N4 C20 C19 113.6(5) . . ?
N4 C20 C21 120.6(6) . . ?
C21 C20 C19 125.8(6) . . ?
C22 C21 C20 120.9(6) . . ?
C21 C22 C23 117.3(6) . . ?
C21 C22 C68 121.3(6) . . ?
C23 C22 C68 121.4(6) . . ?
C24 C23 C22 120.0(6) . . ?
N4 C24 C23 122.1(6) . . ?
C26 C25 Ir2 127.9(5) . . ?
C26 C25 C30 116.6(6) . . ?
C30 C25 Ir2 115.5(5) . . ?
C27 C26 C25 121.1(7) . . ?
C26 C27 C28 121.5(7) . . ?
C29 C28 C27 118.8(7) . . ?
C28 C29 C30 120.2(7) . . ?
C25 C30 C31 114.3(6) . . ?
C29 C30 C25 121.7(6) . . ?
C29 C30 C31 123.9(6) . . ?
N5 C31 C30 113.2(6) . . ?
N5 C31 C32 120.2(6) . . ?
C32 C31 C30 126.5(6) . . ?
C33 C32 C31 120.6(7) . . ?
C32 C33 C77 122.5(7) . . ?
C34 C33 C32 117.5(7) . . ?
C34 C33 C77 120.0(7) . . ?
C35 C34 C33 120.7(7) . . ?
N5 C35 C34 120.9(7) . . ?
C37 C36 Ir2 128.9(6) . . ?
C37 C36 C41 116.9(7) . . ?
C41 C36 Ir2 114.2(5) . . ?
C38 C37 C36 121.4(8) . . ?
C39 C38 C37 120.9(8) . . ?
C38 C39 C40 119.4(7) . . ?
C39 C40 C41 120.5(7) . . ?
C36 C41 C42 114.6(6) . . ?
C40 C41 C36 120.9(7) . . ?
C40 C41 C42 124.3(7) . . ?
N6 C42 C41 113.8(6) . . ?
N6 C42 C43 119.5(6) . . ?
C43 C42 C41 126.5(6) . . ?
C44 C43 C42 121.1(6) . . ?
C43 C44 C45 117.7(6) . . ?
C43 C44 C86 123.0(6) . . ?
C45 C44 C86 119.3(6) . . ?
C46 C45 C44 119.1(6) . . ?
N6 C46 C45 123.0(6) . . ?
C48 C47 C1 120.8(6) . . ?
C48 C47 C52 117.6(7) . . ?
C52 C47 C1 121.5(6) . . ?
F1 C48 C47 120.3(7) . . ?
F1 C48 C49 118.5(7) . . ?
C47 C48 C49 121.1(7) . . ?
F2 C49 C48 120.1(8) . . ?
F2 C49 C50 119.8(7) . . ?
C50 C49 C48 120.1(8) . . ?
F3 C50 C49 120.8(8) . . ?
F3 C50 C51 119.4(8) . . ?
C49 C50 C51 119.8(7) . . ?
F4 C51 C50 121.2(7) . . ?
F4 C51 C52 119.5(8) . . ?
C50 C51 C52 119.3(8) . . ?
F5 C52 C47 118.7(6) . . ?
F5 C52 C51 119.3(7) . . ?
C47 C52 C51 122.0(7) . . ?
C54 C53 C2 119.0(6) . . ?
C54 C53 C58 117.9(6) . . ?
C58 C53 C2 122.6(6) . . ?
F6 C54 C53 120.1(6) . . ?
F6 C54 C55 118.4(6) . . ?
C53 C54 C55 121.5(6) . . ?
F7 C55 C54 120.2(7) . . ?
F7 C55 C56 120.5(6) . . ?
C56 C55 C54 119.2(7) . . ?
F8 C56 C55 119.1(7) . . ?
F8 C56 C57 120.0(7) . . ?
C57 C56 C55 120.9(7) . . ?
F9 C57 C56 120.5(7) . . ?
F9 C57 C58 120.3(7) . . ?
C56 C57 C58 119.2(7) . . ?
F10 C58 C53 119.7(6) . . ?
F10 C58 C57 119.0(6) . . ?
C53 C58 C57 121.3(6) . . ?
C60 C59 C11 119.9(7) . . ?
C64 C59 C11 120.1(7) . . ?
C64 C59 C60 120.0(7) . . ?
C59 C60 C65 121.4(8) . . ?
C61 C60 C59 119.3(8) . . ?
C61 C60 C65 119.2(8) . . ?
C62 C61 C60 121.7(9) . . ?
C61 C62 C63 118.6(8) . . ?
C61 C62 C66 120.5(9) . . ?
C63 C62 C66 120.8(9) . . ?
C62 C63 C64 121.9(8) . . ?
C59 C64 C63 118.5(8) . . ?
C59 C64 C67 122.0(7) . . ?
C63 C64 C67 119.4(8) . . ?
C69 C68 C22 119.2(6) . . ?
C73 C68 C22 120.0(6) . . ?
C73 C68 C69 120.7(6) . . ?
C68 C69 C74 122.4(6) . . ?
C70 C69 C68 117.9(7) . . ?
C70 C69 C74 119.6(6) . . ?
C71 C70 C69 122.3(7) . . ?
C70 C71 C72 118.4(7) . . ?
C70 C71 C75 122.0(7) . . ?
C72 C71 C75 119.6(7) . . ?
C73 C72 C71 122.3(7) . . ?
C68 C73 C76 122.2(6) . . ?
C72 C73 C68 118.3(6) . . ?
C72 C73 C76 119.4(7) . . ?
C78 C77 C33 119.2(9) . . ?
C78 C77 C82 121.1(8) . . ?
C82 C77 C33 119.5(8) . . ?
C77 C78 C79 117.8(10) . . ?
C77 C78 C83 121.3(9) . . ?
C79 C78 C83 120.9(10) . . ?
C80 C79 C78 123.3(11) . . ?
C79 C80 C81 117.6(9) . . ?
C79 C80 C84 121.1(11) . . ?
C81 C80 C84 121.3(11) . . ?
C80 C81 C82 122.3(11) . . ?
C77 C82 C81 117.8(10) . . ?
C77 C82 C85 122.9(8) . . ?
C81 C82 C85 119.3(10) . . ?
C87 C86 C44 119.7(6) . . ?
C91 C86 C44 119.6(6) . . ?
C91 C86 C87 120.4(6) . . ?
C86 C87 C92 122.2(6) . . ?
C88 C87 C86 118.7(6) . . ?
C88 C87 C92 119.1(7) . . ?
C89 C88 C87 122.0(7) . . ?
C88 C89 C93 121.3(7) . . ?
C90 C89 C88 118.0(7) . . ?
C90 C89 C93 120.8(7) . . ?
C89 C90 C91 121.5(7) . . ?
C86 C91 C90 119.3(7) . . ?
C86 C91 C94 122.2(6) . . ?
C90 C91 C94 118.4(6) . . ?
Cl1 C95 Cl2 112.9(5) . . ?
Cl6 C97 Cl7 110.4(14) . . ?
Cl3 C96 Cl4 104.5(16) . . ?
Cl5 C96 Cl3 116(2) . . ?
Cl5 C96 Cl4 37.9(14) . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_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_alpha-10_17srv056
_database_code_depnum_ccdc_archive 'CCDC 1576083'
_audit_update_record             
;
2017-09-22 deposited with the CCDC.
2017-12-14 downloaded from the CCDC.
;
_audit_creation_date             2017-06-11
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H38 F8 Ir2 N6 O4'
_chemical_formula_sum            'C60 H38 F8 Ir2 N6 O4'
_chemical_formula_weight         1443.36
_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      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                   24.6611(12)
_cell_length_b                   13.3724(6)
_cell_length_c                   15.0140(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.6047(15)
_cell_angle_gamma                90
_cell_volume                     4935.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9650
_cell_measurement_temperature    120
_cell_measurement_theta_max      35.24
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.523
_shelx_estimated_absorpt_T_min   0.379
_exptl_absorpt_coefficient_mu    5.477
_exptl_absorpt_correction_T_max  0.6709
_exptl_absorpt_correction_T_min  0.4400
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0702 before and 0.0515 after correction. The Ratio of minimum to maximum transmission is 0.6558. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2792
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 1.00 1.00 0.0390
1.00 -1.00 -1.00 0.0840
1.00 -1.00 0.00 0.0720
-1.00 1.00 -1.00 0.0870
0.00 0.00 -1.00 0.0940
1.00 0.00 0.00 0.0090
-1.00 0.00 0.00 0.0840
-1.00 -1.00 1.00 0.0920
-1.00 -1.00 0.00 0.0920
1.00 1.00 -1.00 0.0780

_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.136
_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°, 10s exposure), every run at a different φ angle.
Two runs of 358 φ-scans (scan width 1°, 1s 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  0.0324
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            66493
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        32.500
_diffrn_reflns_theta_max         35.637
_diffrn_reflns_theta_min         2.245
_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 0.935
_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                9317
_reflns_number_total             10647
_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, 2016)'
_computing_data_collection       'APEX3 v.2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2016)'
_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         1.098
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       0.000061(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         10647
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0200
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0150P)²+10.4440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0404
_refine_ls_wR_factor_ref         0.0424
_refine_special_details          
;
 The methyl group C(30)H₃ is disordered between positions A and B 
with occupancies 0.43 and 0.57, refined with identical ADP.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C30A) = Uanis(C30B)
3. Others
 Fixed Sof: C30A(0.43) H30A(0.43) H30B(0.43) H30C(0.43) C30B(0.57) H30D(0.57)
 H30E(0.57) H30F(0.57)
4.a Riding coordinates:
 C30A(H30A,H30B,H30C), C30B(H30D,H30E,H30F)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23)
;
_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_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 0.56590(2) 0.25793(2) 0.39060(2) 0.00950(2) Uani 1 1 d . . . . .
F1 F 0.59658(5) 0.44260(8) 0.13912(9) 0.0285(3) Uani 1 1 d . . . . .
F2 F 0.69876(6) 0.46872(10) 0.10592(13) 0.0502(4) Uani 1 1 d . . . . .
F3 F 0.73311(5) 0.12663(9) 0.16959(10) 0.0332(3) Uani 1 1 d . . . . .
F4 F 0.62956(4) 0.10276(7) 0.20362(8) 0.0210(2) Uani 1 1 d . . . . .
O1 O 0.52074(5) 0.26479(8) 0.09907(8) 0.0129(2) Uani 1 1 d . . . . .
O2 O 0.77299(6) 0.29850(15) 0.11857(14) 0.0437(4) Uani 1 1 d . . . . .
N1 N 0.52926(5) 0.25448(9) 0.25356(9) 0.0102(2) Uani 1 1 d . . . . .
N2 N 0.56146(5) 0.10702(10) 0.41047(9) 0.0123(2) Uani 1 1 d . . . . .
N3 N 0.57635(5) 0.40904(10) 0.38504(9) 0.0131(2) Uani 1 1 d . . . . .
C1 C 0.54866(6) 0.26148(10) 0.17485(10) 0.0100(2) Uani 1 1 d . . . . .
C2 C 0.58491(6) 0.25298(11) 0.52235(11) 0.0121(2) Uani 1 1 d . . . . .
C3 C 0.59838(7) 0.33277(12) 0.58081(11) 0.0165(3) Uani 1 1 d . . . . .
H3 H 0.6004 0.3985 0.5574 0.020 Uiso 1 1 calc R . . . .
C4 C 0.60878(8) 0.31769(13) 0.67189(12) 0.0200(3) Uani 1 1 d . . . . .
H4 H 0.6174 0.3732 0.7099 0.024 Uiso 1 1 calc R . . . .
C5 C 0.60666(8) 0.22200(14) 0.70835(12) 0.0215(3) Uani 1 1 d . . . . .
H5 H 0.6137 0.2123 0.7709 0.026 Uiso 1 1 calc R . . . .
C6 C 0.59427(7) 0.14109(12) 0.65262(11) 0.0178(3) Uani 1 1 d . . . . .
H6 H 0.5928 0.0756 0.6768 0.021 Uiso 1 1 calc R . . . .
C7 C 0.58385(6) 0.15632(11) 0.56045(11) 0.0134(3) Uani 1 1 d . . . . .
C8 C 0.57097(6) 0.07537(11) 0.49671(11) 0.0127(3) Uani 1 1 d . . . . .
C9 C 0.56722(7) -0.02586(11) 0.51761(11) 0.0156(3) Uani 1 1 d . . . . .
H9 H 0.5742 -0.0473 0.5778 0.019 Uiso 1 1 calc R . . . .
C10 C 0.55345(7) -0.09514(12) 0.45161(12) 0.0170(3) Uani 1 1 d . . . . .
H10 H 0.5501 -0.1640 0.4658 0.020 Uiso 1 1 calc R . . . .
C11 C 0.54451(7) -0.06215(12) 0.36367(12) 0.0161(3) Uani 1 1 d . . . . .
H11 H 0.5353 -0.1082 0.3167 0.019 Uiso 1 1 calc R . . . .
C12 C 0.54928(7) 0.03857(11) 0.34588(11) 0.0145(3) Uani 1 1 d . . . . .
H12 H 0.5438 0.0606 0.2857 0.017 Uiso 1 1 calc R . . . .
C13 C 0.64646(6) 0.26298(11) 0.38264(11) 0.0126(3) Uani 1 1 d . . . . .
C14 C 0.68359(7) 0.18361(13) 0.38612(12) 0.0179(3) Uani 1 1 d . . . . .
H14 H 0.6705 0.1170 0.3901 0.021 Uiso 1 1 calc R . . . .
C15 C 0.73895(7) 0.19993(14) 0.38395(14) 0.0228(4) Uani 1 1 d . . . . .
H15 H 0.7631 0.1445 0.3858 0.027 Uiso 1 1 calc R . . . .
C16 C 0.75956(7) 0.29641(15) 0.37915(14) 0.0245(4) Uani 1 1 d . . . . .
H16 H 0.7976 0.3068 0.3772 0.029 Uiso 1 1 calc R . . . .
C17 C 0.72444(7) 0.37698(13) 0.37722(13) 0.0206(3) Uani 1 1 d . . . . .
H17 H 0.7382 0.4432 0.3743 0.025 Uiso 1 1 calc R . . . .
C18 C 0.66839(6) 0.36074(12) 0.37959(11) 0.0144(3) Uani 1 1 d . . . . .
C19 C 0.62877(6) 0.44131(11) 0.38361(11) 0.0137(3) Uani 1 1 d . . . . .
C20 C 0.64047(7) 0.54335(12) 0.39102(12) 0.0191(3) Uani 1 1 d . . . . .
H20 H 0.6768 0.5659 0.3884 0.023 Uiso 1 1 calc R . . . .
C21 C 0.59967(8) 0.61135(12) 0.40206(13) 0.0225(4) Uani 1 1 d . . . . .
H21 H 0.6078 0.6804 0.4096 0.027 Uiso 1 1 calc R . . . .
C22 C 0.54602(8) 0.57750(13) 0.40205(14) 0.0226(4) Uani 1 1 d . . . . .
H22 H 0.5170 0.6232 0.4079 0.027 Uiso 1 1 calc R . . . .
C23 C 0.53602(7) 0.47620(12) 0.39337(12) 0.0166(3) Uani 1 1 d . . . . .
H23 H 0.4996 0.4529 0.3932 0.020 Uiso 1 1 calc R . . . .
C24 C 0.60869(6) 0.27166(11) 0.16997(10) 0.0117(2) Uani 1 1 d . . . . .
C25 C 0.62969(7) 0.36257(12) 0.14613(12) 0.0173(3) Uani 1 1 d . . . . .
C26 C 0.68330(8) 0.37628(14) 0.12881(15) 0.0256(4) Uani 1 1 d . . . . .
C27 C 0.71985(7) 0.29695(16) 0.13499(15) 0.0258(4) Uani 1 1 d . . . . .
C28 C 0.69942(7) 0.20571(14) 0.16106(13) 0.0215(3) Uani 1 1 d . . . . .
C29 C 0.64586(7) 0.19369(12) 0.17826(12) 0.0157(3) Uani 1 1 d . . . . .
C30A C 0.7993(4) 0.4006(8) 0.1186(6) 0.0495(17) Uani 0.43 1 d . . P A 1
H30A H 0.7833 0.4370 0.0663 0.074 Uiso 0.43 1 d R . P A 1
H30B H 0.8384 0.3919 0.1136 0.074 Uiso 0.43 1 d R . P A 1
H30C H 0.7935 0.4385 0.1729 0.074 Uiso 0.43 1 d R . P A 1
C30B C 0.7968(3) 0.3750(5) 0.0773(4) 0.0495(17) Uani 0.57 1 d . . P A 2
H30D H 0.8354 0.3601 0.0735 0.074 Uiso 0.57 1 d R . P A 2
H30E H 0.7787 0.3807 0.0170 0.074 Uiso 0.57 1 d R . P A 2
H30F H 0.7931 0.4382 0.1093 0.074 Uiso 0.57 1 d R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir O1 2.1565(11) 2_655 ?
Ir N1 2.1801(13) . ?
Ir N2 2.0443(13) . ?
Ir N3 2.0396(13) . ?
Ir C2 1.9971(16) . ?
Ir C13 2.0010(15) . ?
F1 C25 1.3451(19) . ?
F2 C26 1.346(2) . ?
F3 C28 1.345(2) . ?
F4 C29 1.3452(18) . ?
O1 Ir 2.1566(11) 2_655 ?
O1 C1 1.2825(19) . ?
O2 C27 1.353(2) . ?
O2 C30A 1.511(10) . ?
O2 C30B 1.354(7) . ?
N1 N1 1.439(2) 2_655 ?
N1 C1 1.3135(19) . ?
N2 C8 1.365(2) . ?
N2 C12 1.350(2) . ?
N3 C19 1.365(2) . ?
N3 C23 1.353(2) . ?
C1 C24 1.494(2) . ?
C2 C3 1.404(2) . ?
C2 C7 1.415(2) . ?
C3 C4 1.386(2) . ?
C4 C5 1.394(2) . ?
C5 C6 1.387(2) . ?
C6 C7 1.402(2) . ?
C7 C8 1.463(2) . ?
C8 C9 1.394(2) . ?
C9 C10 1.379(2) . ?
C10 C11 1.393(2) . ?
C11 C12 1.380(2) . ?
C13 C14 1.400(2) . ?
C13 C18 1.417(2) . ?
C14 C15 1.385(2) . ?
C15 C16 1.391(3) . ?
C16 C17 1.381(3) . ?
C17 C18 1.403(2) . ?
C18 C19 1.459(2) . ?
C19 C20 1.397(2) . ?
C20 C21 1.376(3) . ?
C21 C22 1.398(3) . ?
C22 C23 1.381(2) . ?
C24 C25 1.380(2) . ?
C24 C29 1.387(2) . ?
C25 C26 1.380(2) . ?
C26 C27 1.390(3) . ?
C27 C28 1.388(3) . ?
C28 C29 1.376(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
O1 Ir N1 74.39(5) 2_655 . ?
N2 Ir O1 88.08(5) . 2_655 ?
N2 Ir N1 95.38(5) . . ?
N3 Ir O1 95.17(5) . 2_655 ?
N3 Ir N1 91.52(5) . . ?
N3 Ir N2 172.95(5) . . ?
C2 Ir O1 94.89(5) . 2_655 ?
C2 Ir N1 168.70(5) . . ?
C2 Ir N2 80.43(6) . . ?
C2 Ir N3 93.04(6) . . ?
C2 Ir C13 84.55(6) . . ?
C13 Ir O1 175.57(5) . 2_655 ?
C13 Ir N1 106.41(6) . . ?
C13 Ir N2 96.15(6) . . ?
C13 Ir N3 80.49(6) . . ?
C1 O1 Ir 113.53(10) . 2_655 ?
C27 O2 C30A 115.8(4) . . ?
C27 O2 C30B 123.8(3) . . ?
N1 N1 Ir 114.05(12) 2_655 . ?
C1 N1 Ir 133.97(10) . . ?
C1 N1 N1 111.64(15) . 2_655 ?
C8 N2 Ir 115.95(10) . . ?
C12 N2 Ir 125.18(11) . . ?
C12 N2 C8 118.87(13) . . ?
C19 N3 Ir 115.91(10) . . ?
C23 N3 Ir 123.88(11) . . ?
C23 N3 C19 119.72(14) . . ?
O1 C1 N1 126.32(14) . . ?
O1 C1 C24 114.64(13) . . ?
N1 C1 C24 118.98(13) . . ?
C3 C2 Ir 128.23(12) . . ?
C3 C2 C7 116.91(15) . . ?
C7 C2 Ir 114.86(11) . . ?
C4 C3 C2 121.46(15) . . ?
C3 C4 C5 120.74(16) . . ?
C6 C5 C4 119.51(16) . . ?
C5 C6 C7 119.76(15) . . ?
C2 C7 C8 114.94(14) . . ?
C6 C7 C2 121.60(14) . . ?
C6 C7 C8 123.46(14) . . ?
N2 C8 C7 113.77(13) . . ?
N2 C8 C9 120.35(14) . . ?
C9 C8 C7 125.88(15) . . ?
C10 C9 C8 120.49(15) . . ?
C9 C10 C11 118.66(15) . . ?
C12 C11 C10 118.89(15) . . ?
N2 C12 C11 122.71(15) . . ?
C14 C13 Ir 128.44(12) . . ?
C14 C13 C18 116.78(14) . . ?
C18 C13 Ir 114.61(11) . . ?
C15 C14 C13 121.49(16) . . ?
C14 C15 C16 120.82(17) . . ?
C17 C16 C15 119.57(16) . . ?
C16 C17 C18 119.76(16) . . ?
C13 C18 C19 114.93(14) . . ?
C17 C18 C13 121.54(15) . . ?
C17 C18 C19 123.46(14) . . ?
N3 C19 C18 113.92(13) . . ?
N3 C19 C20 119.82(15) . . ?
C20 C19 C18 126.15(15) . . ?
C21 C20 C19 120.45(16) . . ?
C20 C21 C22 119.14(16) . . ?
C23 C22 C21 118.64(16) . . ?
N3 C23 C22 122.18(16) . . ?
C25 C24 C1 119.13(13) . . ?
C25 C24 C29 115.25(14) . . ?
C29 C24 C1 125.25(13) . . ?
F1 C25 C24 118.90(14) . . ?
F1 C25 C26 117.66(15) . . ?
C24 C25 C26 123.44(15) . . ?
F2 C26 C25 117.72(17) . . ?
F2 C26 C27 121.49(17) . . ?
C25 C26 C27 120.78(16) . . ?
O2 C27 C26 127.47(18) . . ?
O2 C27 C28 116.33(18) . . ?
C28 C27 C26 116.20(16) . . ?
F3 C28 C27 118.86(16) . . ?
F3 C28 C29 119.04(16) . . ?
C29 C28 C27 122.10(16) . . ?
F4 C29 C24 119.64(14) . . ?
F4 C29 C28 118.16(15) . . ?
C28 C29 C24 122.19(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_beta-10_17srv057
_database_code_depnum_ccdc_archive 'CCDC 1576084'
_audit_update_record             
;
2017-09-22 deposited with the CCDC.
2017-12-14 downloaded from the CCDC.
;
_audit_creation_date             2017-09-22
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H38 F8 Ir2 N6 O4'
_chemical_formula_sum            'C60 H38 F8 Ir2 N6 O4'
_chemical_formula_weight         1443.36
_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      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_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.7982(5)
_cell_length_b                   23.4916(10)
_cell_length_c                   19.1919(8)
_cell_angle_alpha                90
_cell_angle_beta                 101.1365(14)
_cell_angle_gamma                90
_cell_volume                     5219.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    120
_cell_measurement_theta_max      31.24
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.644
_shelx_estimated_absorpt_T_min   0.582
_exptl_absorpt_coefficient_mu    5.179
_exptl_absorpt_correction_T_max  0.6963
_exptl_absorpt_correction_T_min  0.6318
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1033 before and 0.0617 after correction. The Ratio of minimum to maximum transmission is 0.9074. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2792
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.0430
0.00 -1.00 0.00 0.0560
-1.00 0.00 0.00 0.0500
1.00 0.00 0.00 0.0180
0.00 0.00 1.00 0.0220
0.00 0.00 -1.00 0.0580
-1.00 0.00 1.00 0.0350

_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.093
_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°, 15s 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  0.0660
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            108935
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         2.163
_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                11519
_reflns_number_total             15211
_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 v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v.2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2016/6 multi-CPU (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS 2013/1 (Sheldrick, 2008)'
_refine_diff_density_max         1.452
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         15211
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0230P)²+8.4630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0661
_refine_special_details          
;
 The O(4)C(60)H₃ group is disordered between positions A and B with 
occupancies of 0.51(1) and 0.49(1).
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O4A) = Uanis(O4B)
3. Rigid body (RIGU) restrains
 C57, O4B, C60B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C57, O4A, C60A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(O4B)=Sof(C60B)=Sof(H60D)=Sof(H60E)=Sof(H60F)=1-FVAR(1)
 Sof(O4A)=Sof(C60A)=Sof(H60A)=Sof(H60B)=Sof(H60C)=FVAR(1)
5.a Riding coordinates:
 C60A(H60A,H60B,H60C), C60B(H60D,H60E,H60F)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24),
  C26(H26), C27(H27), C28(H28), C29(H29), C32(H32), C33(H33), C34(H34),
 C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C43(H43), C44(H44), C45(H45),
  C46(H46)
5.c Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C)
;
_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_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 0.32822(2) 0.14684(2) 0.63356(2) 0.01543(4) Uani 1 1 d . . . . .
Ir2 Ir 0.32956(2) 0.36091(2) 0.60343(2) 0.01495(4) Uani 1 1 d . . . . .
F1 F 0.6116(2) 0.30107(10) 0.73566(12) 0.0292(5) Uani 1 1 d . . . . .
F2 F 0.8053(2) 0.35438(11) 0.72912(14) 0.0405(7) Uani 1 1 d . . . . .
F3 F 0.7551(2) 0.30815(11) 0.48458(13) 0.0354(6) Uani 1 1 d . . . . .
F4 F 0.5596(2) 0.25356(9) 0.49346(12) 0.0279(6) Uani 1 1 d . . . . .
F5 F 0.0974(2) 0.24013(13) 0.72807(13) 0.0426(7) Uani 1 1 d . . . . .
F6 F -0.1095(2) 0.19626(14) 0.72956(14) 0.0516(8) Uani 1 1 d . . . . .
F7 F -0.1740(2) 0.17489(12) 0.48152(14) 0.0454(7) Uani 1 1 d . . . . .
F8 F 0.0306(2) 0.22316(11) 0.47990(12) 0.0297(5) Uani 1 1 d . . . . .
O1 O 0.4802(2) 0.18966(10) 0.61566(14) 0.0199(6) Uani 1 1 d . . . . .
O2 O 0.1704(2) 0.31373(10) 0.58000(14) 0.0196(6) Uani 1 1 d . . . . .
O3 O 0.8840(3) 0.35843(14) 0.59290(19) 0.0411(8) Uani 1 1 d . . . . .
N1 N 0.2802(3) 0.23575(12) 0.62393(16) 0.0154(6) Uani 1 1 d . . . . .
N2 N 0.3777(3) 0.27261(12) 0.62243(16) 0.0153(6) Uani 1 1 d . . . . .
N3 N 0.3995(3) 0.15230(13) 0.73830(17) 0.0207(7) Uani 1 1 d . . . . .
N4 N 0.2568(3) 0.13483(12) 0.52955(16) 0.0182(6) Uani 1 1 d . . . . .
N5 N 0.2990(3) 0.37813(13) 0.70190(17) 0.0181(7) Uani 1 1 d . . . . .
N6 N 0.3710(3) 0.35528(12) 0.50555(16) 0.0176(6) Uani 1 1 d . . . . .
C1 C 0.4709(3) 0.24389(15) 0.6183(2) 0.0162(8) Uani 1 1 d . . . . .
C2 C 0.1828(3) 0.26265(15) 0.60190(19) 0.0155(7) Uani 1 1 d . . . . .
C3 C 0.4158(3) 0.07337(16) 0.6452(2) 0.0215(8) Uani 1 1 d . . . . .
C4 C 0.4179(4) 0.03018(16) 0.5949(2) 0.0269(9) Uani 1 1 d . . . . .
H4 H 0.366428 0.032079 0.550336 0.032 Uiso 1 1 calc R . . . .
C5 C 0.4944(4) -0.01559(17) 0.6096(3) 0.0340(11) Uani 1 1 d . . . . .
H5 H 0.494567 -0.044590 0.575113 0.041 Uiso 1 1 calc R . . . .
C6 C 0.5701(4) -0.01868(19) 0.6744(3) 0.0414(12) Uani 1 1 d . . . . .
H6 H 0.622545 -0.049664 0.684013 0.050 Uiso 1 1 calc R . . . .
C7 C 0.5697(4) 0.02285(19) 0.7247(3) 0.0384(12) Uani 1 1 d . . . . .
H7 H 0.621593 0.020450 0.769101 0.046 Uiso 1 1 calc R . . . .
C8 C 0.4928(3) 0.06877(16) 0.7107(2) 0.0241(9) Uani 1 1 d . . . . .
C9 C 0.4838(3) 0.11347(16) 0.7622(2) 0.0236(9) Uani 1 1 d . . . . .
C10 C 0.5449(4) 0.11738(19) 0.8318(2) 0.0336(11) Uani 1 1 d . . . . .
H10 H 0.605813 0.091360 0.848331 0.040 Uiso 1 1 calc R . . . .
C11 C 0.5179(4) 0.15839(19) 0.8769(2) 0.0352(11) Uani 1 1 d . . . . .
H11 H 0.560403 0.161065 0.924129 0.042 Uiso 1 1 calc R . . . .
C12 C 0.4283(4) 0.19587(18) 0.8528(2) 0.0310(10) Uani 1 1 d . . . . .
H12 H 0.406062 0.223672 0.883501 0.037 Uiso 1 1 calc R . . . .
C13 C 0.3726(3) 0.19164(16) 0.7832(2) 0.0239(9) Uani 1 1 d . . . . .
H13 H 0.312246 0.217774 0.766027 0.029 Uiso 1 1 calc R . . . .
C14 C 0.1861(3) 0.10457(14) 0.6444(2) 0.0191(8) Uani 1 1 d . . . . .
C15 C 0.1495(3) 0.08923(16) 0.7073(2) 0.0232(9) Uani 1 1 d . . . . .
H15 H 0.193505 0.101217 0.751649 0.028 Uiso 1 1 calc R . . . .
C16 C 0.0509(4) 0.05705(16) 0.7061(2) 0.0288(10) Uani 1 1 d . . . . .
H16 H 0.029170 0.046669 0.749572 0.035 Uiso 1 1 calc R . . . .
C17 C -0.0163(4) 0.03988(16) 0.6426(3) 0.0296(10) Uani 1 1 d . . . . .
H17 H -0.083948 0.017897 0.642396 0.035 Uiso 1 1 calc R . . . .
C18 C 0.0148(3) 0.05463(16) 0.5796(2) 0.0270(9) Uani 1 1 d . . . . .
H18 H -0.031854 0.043373 0.535725 0.032 Uiso 1 1 calc R . . . .
C19 C 0.1167(3) 0.08668(15) 0.5803(2) 0.0209(8) Uani 1 1 d . . . . .
C20 C 0.1557(3) 0.10485(15) 0.5163(2) 0.0221(8) Uani 1 1 d . . . . .
C21 C 0.1017(4) 0.09497(17) 0.4464(2) 0.0328(10) Uani 1 1 d . . . . .
H21 H 0.032260 0.073426 0.436654 0.039 Uiso 1 1 calc R . . . .
C22 C 0.1477(5) 0.11606(19) 0.3913(2) 0.0395(12) Uani 1 1 d . . . . .
H22 H 0.109921 0.109578 0.343565 0.047 Uiso 1 1 calc R . . . .
C23 C 0.2496(4) 0.14680(18) 0.4055(2) 0.0336(10) Uani 1 1 d . . . . .
H23 H 0.282877 0.161634 0.368038 0.040 Uiso 1 1 calc R . . . .
C24 C 0.3014(4) 0.15537(16) 0.4752(2) 0.0271(9) Uani 1 1 d . . . . .
H24 H 0.371200 0.176554 0.485428 0.033 Uiso 1 1 calc R . . . .
C25 C 0.2467(3) 0.43517(15) 0.5841(2) 0.0187(8) Uani 1 1 d . . . . .
C26 C 0.2108(3) 0.46112(16) 0.5185(2) 0.0230(8) Uani 1 1 d . . . . .
H26 H 0.227824 0.443783 0.476958 0.028 Uiso 1 1 calc R . . . .
C27 C 0.1501(4) 0.51225(18) 0.5129(2) 0.0304(10) Uani 1 1 d . . . . .
H27 H 0.126067 0.529334 0.467589 0.037 Uiso 1 1 calc R . . . .
C28 C 0.1247(4) 0.53827(18) 0.5718(3) 0.0346(11) Uani 1 1 d . . . . .
H28 H 0.085210 0.573721 0.567495 0.042 Uiso 1 1 calc R . . . .
C29 C 0.1567(4) 0.51276(17) 0.6377(2) 0.0296(10) Uani 1 1 d . . . . .
H29 H 0.138077 0.530309 0.678638 0.035 Uiso 1 1 calc R . . . .
C30 C 0.2167(3) 0.46079(15) 0.6437(2) 0.0200(8) Uani 1 1 d . . . . .
C31 C 0.2480(3) 0.42927(16) 0.7100(2) 0.0206(8) Uani 1 1 d . . . . .
C32 C 0.2307(4) 0.44579(18) 0.7765(2) 0.0286(10) Uani 1 1 d . . . . .
H32 H 0.193722 0.480950 0.782044 0.034 Uiso 1 1 calc R . . . .
C33 C 0.2673(4) 0.41117(19) 0.8345(2) 0.0351(11) Uani 1 1 d . . . . .
H33 H 0.255180 0.422252 0.880090 0.042 Uiso 1 1 calc R . . . .
C34 C 0.3214(4) 0.36036(19) 0.8258(2) 0.0354(11) Uani 1 1 d . . . . .
H34 H 0.348304 0.336378 0.865433 0.042 Uiso 1 1 calc R . . . .
C35 C 0.3359(4) 0.34509(17) 0.7596(2) 0.0262(9) Uani 1 1 d . . . . .
H35 H 0.373067 0.310037 0.753675 0.031 Uiso 1 1 calc R . . . .
C36 C 0.4739(3) 0.40739(14) 0.6205(2) 0.0167(8) Uani 1 1 d . . . . .
C37 C 0.5297(3) 0.43388(15) 0.6836(2) 0.0199(8) Uani 1 1 d . . . . .
H37 H 0.500759 0.428274 0.725992 0.024 Uiso 1 1 calc R . . . .
C38 C 0.6260(3) 0.46795(16) 0.6852(2) 0.0222(8) Uani 1 1 d . . . . .
H38 H 0.663081 0.484784 0.728655 0.027 Uiso 1 1 calc R . . . .
C39 C 0.6683(3) 0.47759(16) 0.6240(2) 0.0236(9) Uani 1 1 d . . . . .
H39 H 0.734094 0.501146 0.625296 0.028 Uiso 1 1 calc R . . . .
C40 C 0.6148(3) 0.45298(16) 0.5613(2) 0.0244(9) Uani 1 1 d . . . . .
H40 H 0.643200 0.459819 0.519018 0.029 Uiso 1 1 calc R . . . .
C41 C 0.5197(3) 0.41828(15) 0.5597(2) 0.0183(8) Uani 1 1 d . . . . .
C42 C 0.4606(3) 0.38835(15) 0.4953(2) 0.0188(8) Uani 1 1 d . . . . .
C43 C 0.4905(4) 0.39143(18) 0.4291(2) 0.0303(10) Uani 1 1 d . . . . .
H43 H 0.552199 0.415362 0.421913 0.036 Uiso 1 1 calc R . . . .
C44 C 0.4310(4) 0.3599(2) 0.3739(2) 0.0388(11) Uani 1 1 d . . . . .
H44 H 0.450769 0.361764 0.328238 0.047 Uiso 1 1 calc R . . . .
C45 C 0.3419(4) 0.32528(19) 0.3854(2) 0.0337(10) Uani 1 1 d . . . . .
H45 H 0.300128 0.302755 0.347974 0.040 Uiso 1 1 calc R . . . .
C46 C 0.3149(3) 0.32387(16) 0.4509(2) 0.0230(9) Uani 1 1 d . . . . .
H46 H 0.253812 0.299751 0.458604 0.028 Uiso 1 1 calc R . . . .
C47 C 0.5778(3) 0.27668(14) 0.6148(2) 0.0172(8) Uani 1 1 d . . . . .
C48 C 0.6450(3) 0.30283(15) 0.6723(2) 0.0202(8) Uani 1 1 d . . . . .
C49 C 0.7479(3) 0.33001(17) 0.6692(2) 0.0261(9) Uani 1 1 d . . . . .
C50 C 0.7875(3) 0.33303(16) 0.6058(2) 0.0252(9) Uani 1 1 d . . . . .
C51 C 0.7201(4) 0.30664(17) 0.5470(2) 0.0244(9) Uani 1 1 d . . . . .
C52 C 0.6195(3) 0.27879(16) 0.5517(2) 0.0206(8) Uani 1 1 d . . . . .
C53 C 0.9677(4) 0.3811(2) 0.6488(3) 0.0459(14) Uani 1 1 d . . . . .
H53A H 1.036703 0.391920 0.630527 0.069 Uiso 1 1 calc GR . . . .
H53B H 0.988417 0.352307 0.686064 0.069 Uiso 1 1 calc GR . . . .
H53C H 0.936071 0.414675 0.668510 0.069 Uiso 1 1 calc GR . . . .
C54 C 0.0726(3) 0.23161(14) 0.60378(19) 0.0151(7) Uani 1 1 d . . . . .
C55 C 0.0325(3) 0.22348(17) 0.6665(2) 0.0226(8) Uani 1 1 d . . . . .
C56 C -0.0740(4) 0.19998(19) 0.6674(2) 0.0291(10) Uani 1 1 d . . . . .
C57 C -0.1458(3) 0.18179(16) 0.6063(2) 0.0264(9) Uani 1 1 d . U . . .
C58 C -0.1076(3) 0.19058(16) 0.5433(2) 0.0245(9) Uani 1 1 d . . . . .
C59 C -0.0021(3) 0.21527(15) 0.54285(19) 0.0177(8) Uani 1 1 d . . . . .
O4A O -0.2536(12) 0.1587(7) 0.5924(5) 0.040(2) Uani 0.520(9) 1 d . U P A 1
C60A C -0.2817(9) 0.1232(4) 0.6466(6) 0.049(3) Uani 0.520(9) 1 d . U P A 1
H60A H -0.349741 0.100276 0.626811 0.073 Uiso 0.520(9) 1 d R . P A 1
H60B H -0.298961 0.147196 0.684961 0.073 Uiso 0.520(9) 1 d R . P A 1
H60C H -0.216761 0.097996 0.665241 0.073 Uiso 0.520(9) 1 d R . P A 1
O4B O -0.2466(14) 0.1600(8) 0.6216(6) 0.040(2) Uani 0.480(9) 1 d . U P A 2
C60B C -0.3082(9) 0.1198(4) 0.5717(7) 0.043(3) Uani 0.480(9) 1 d . U P A 2
H60D H -0.359409 0.139763 0.533187 0.065 Uiso 0.480(9) 1 d R . P A 2
H60E H -0.354289 0.095003 0.596567 0.065 Uiso 0.480(9) 1 d R . P A 2
H60F H -0.252809 0.096683 0.552027 0.065 Uiso 0.480(9) 1 d R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 O1 2.140(3) . ?
Ir1 N1 2.163(3) . ?
Ir1 N3 2.028(3) . ?
Ir1 N4 2.031(3) . ?
Ir1 C3 2.002(4) . ?
Ir1 C14 1.994(4) . ?
Ir2 O2 2.152(2) . ?
Ir2 N2 2.163(3) . ?
Ir2 N5 2.032(3) . ?
Ir2 N6 2.035(3) . ?
Ir2 C25 1.999(4) . ?
Ir2 C36 1.996(4) . ?
F1 C48 1.349(4) . ?
F2 C49 1.344(5) . ?
F3 C51 1.341(5) . ?
F4 C52 1.341(4) . ?
F5 C55 1.337(5) . ?
F6 C56 1.340(5) . ?
F7 C58 1.341(5) . ?
F8 C59 1.350(4) . ?
O1 C1 1.281(4) . ?
O2 C2 1.270(4) . ?
O3 C50 1.350(5) . ?
O3 C53 1.414(6) . ?
N1 N2 1.445(4) . ?
N1 C2 1.308(5) . ?
N2 C1 1.305(5) . ?
N3 C9 1.362(5) . ?
N3 C13 1.343(5) . ?
N4 C20 1.366(5) . ?
N4 C24 1.345(5) . ?
N5 C31 1.366(5) . ?
N5 C35 1.353(5) . ?
N6 C42 1.356(5) . ?
N6 C46 1.347(5) . ?
C1 C47 1.490(5) . ?
C2 C54 1.498(5) . ?
C3 C4 1.403(6) . ?
C3 C8 1.405(5) . ?
C4 C5 1.397(5) . ?
C5 C6 1.385(7) . ?
C6 C7 1.374(7) . ?
C7 C8 1.402(6) . ?
C8 C9 1.460(6) . ?
C9 C10 1.395(6) . ?
C10 C11 1.372(7) . ?
C11 C12 1.385(6) . ?
C12 C13 1.374(6) . ?
C14 C15 1.404(5) . ?
C14 C19 1.404(5) . ?
C15 C16 1.384(5) . ?
C16 C17 1.380(6) . ?
C17 C18 1.374(6) . ?
C18 C19 1.416(5) . ?
C19 C20 1.458(6) . ?
C20 C21 1.389(6) . ?
C21 C22 1.372(7) . ?
C22 C23 1.383(7) . ?
C23 C24 1.374(6) . ?
C25 C26 1.390(5) . ?
C25 C30 1.398(5) . ?
C26 C27 1.392(5) . ?
C27 C28 1.368(6) . ?
C28 C29 1.384(6) . ?
C29 C30 1.405(5) . ?
C30 C31 1.456(5) . ?
C31 C32 1.386(5) . ?
C32 C33 1.379(6) . ?
C33 C34 1.379(6) . ?
C34 C35 1.363(6) . ?
C36 C37 1.407(5) . ?
C36 C41 1.402(5) . ?
C37 C38 1.385(5) . ?
C38 C39 1.380(5) . ?
C39 C40 1.374(6) . ?
C40 C41 1.382(5) . ?
C41 C42 1.474(5) . ?
C42 C43 1.386(5) . ?
C43 C44 1.371(6) . ?
C44 C45 1.379(6) . ?
C45 C46 1.356(6) . ?
C47 C48 1.373(5) . ?
C47 C52 1.393(5) . ?
C48 C49 1.383(5) . ?
C49 C50 1.388(6) . ?
C50 C51 1.393(6) . ?
C51 C52 1.374(5) . ?
C54 C55 1.389(5) . ?
C54 C59 1.376(5) . ?
C55 C56 1.376(6) . ?
C56 C57 1.376(6) . ?
C57 C58 1.385(6) . ?
C57 O4A 1.360(14) . ?
C57 O4B 1.377(15) . ?
C58 C59 1.374(5) . ?
O4A C60A 1.421(16) . ?
O4B C60B 1.439(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 75.28(10) . . ?
N3 Ir1 O1 85.95(11) . . ?
N3 Ir1 N1 94.32(12) . . ?
N3 Ir1 N4 175.63(12) . . ?
N4 Ir1 O1 96.27(11) . . ?
N4 Ir1 N1 89.89(11) . . ?
C3 Ir1 O1 89.58(12) . . ?
C3 Ir1 N1 164.40(13) . . ?
C3 Ir1 N3 80.64(15) . . ?
C3 Ir1 N4 95.59(14) . . ?
C14 Ir1 O1 176.45(13) . . ?
C14 Ir1 N1 106.16(13) . . ?
C14 Ir1 N3 97.12(14) . . ?
C14 Ir1 N4 80.55(14) . . ?
C14 Ir1 C3 89.17(14) . . ?
O2 Ir2 N2 74.43(10) . . ?
N5 Ir2 O2 89.57(11) . . ?
N5 Ir2 N2 97.02(12) . . ?
N5 Ir2 N6 171.52(12) . . ?
N6 Ir2 O2 97.43(11) . . ?
N6 Ir2 N2 89.49(11) . . ?
C25 Ir2 O2 92.00(12) . . ?
C25 Ir2 N2 166.24(13) . . ?
C25 Ir2 N5 80.26(14) . . ?
C25 Ir2 N6 94.66(14) . . ?
C36 Ir2 O2 176.82(12) . . ?
C36 Ir2 N2 107.99(12) . . ?
C36 Ir2 N5 92.14(14) . . ?
C36 Ir2 N6 80.65(14) . . ?
C36 Ir2 C25 85.65(14) . . ?
C1 O1 Ir1 112.4(2) . . ?
C2 O2 Ir2 112.1(2) . . ?
C50 O3 C53 121.2(4) . . ?
N2 N1 Ir1 112.6(2) . . ?
C2 N1 Ir1 133.9(2) . . ?
C2 N1 N2 110.9(3) . . ?
N1 N2 Ir2 113.2(2) . . ?
C1 N2 Ir2 133.0(2) . . ?
C1 N2 N1 112.0(3) . . ?
C9 N3 Ir1 115.3(3) . . ?
C13 N3 Ir1 125.1(3) . . ?
C13 N3 C9 119.5(3) . . ?
C20 N4 Ir1 115.9(3) . . ?
C24 N4 Ir1 124.2(3) . . ?
C24 N4 C20 119.9(3) . . ?
C31 N5 Ir2 116.2(3) . . ?
C35 N5 Ir2 124.0(3) . . ?
C35 N5 C31 119.4(3) . . ?
C42 N6 Ir2 115.4(2) . . ?
C46 N6 Ir2 125.8(3) . . ?
C46 N6 C42 118.7(3) . . ?
O1 C1 N2 126.6(3) . . ?
O1 C1 C47 115.7(3) . . ?
N2 C1 C47 117.8(3) . . ?
O2 C2 N1 127.0(3) . . ?
O2 C2 C54 115.0(3) . . ?
N1 C2 C54 118.0(3) . . ?
C4 C3 Ir1 128.6(3) . . ?
C4 C3 C8 117.7(4) . . ?
C8 C3 Ir1 113.4(3) . . ?
C5 C4 C3 120.9(4) . . ?
C6 C5 C4 120.0(4) . . ?
C7 C6 C5 120.3(4) . . ?
C6 C7 C8 120.1(4) . . ?
C3 C8 C9 115.5(3) . . ?
C7 C8 C3 120.9(4) . . ?
C7 C8 C9 123.5(4) . . ?
N3 C9 C8 113.5(3) . . ?
N3 C9 C10 119.1(4) . . ?
C10 C9 C8 127.2(4) . . ?
C11 C10 C9 120.7(4) . . ?
C10 C11 C12 119.4(4) . . ?
C13 C12 C11 118.0(4) . . ?
N3 C13 C12 123.1(4) . . ?
C15 C14 Ir1 128.5(3) . . ?
C19 C14 Ir1 114.7(3) . . ?
C19 C14 C15 116.8(3) . . ?
C16 C15 C14 121.6(4) . . ?
C17 C16 C15 120.7(4) . . ?
C18 C17 C16 119.9(4) . . ?
C17 C18 C19 119.7(4) . . ?
C14 C19 C18 121.2(4) . . ?
C14 C19 C20 115.2(3) . . ?
C18 C19 C20 123.6(4) . . ?
N4 C20 C19 113.6(3) . . ?
N4 C20 C21 119.2(4) . . ?
C21 C20 C19 127.2(4) . . ?
C22 C21 C20 120.5(4) . . ?
C21 C22 C23 119.6(4) . . ?
C24 C23 C22 118.4(4) . . ?
N4 C24 C23 122.4(4) . . ?
C26 C25 Ir2 127.1(3) . . ?
C26 C25 C30 118.2(3) . . ?
C30 C25 Ir2 114.5(3) . . ?
C25 C26 C27 120.7(4) . . ?
C28 C27 C26 120.9(4) . . ?
C27 C28 C29 119.8(4) . . ?
C28 C29 C30 119.7(4) . . ?
C25 C30 C29 120.6(4) . . ?
C25 C30 C31 115.8(3) . . ?
C29 C30 C31 123.6(4) . . ?
N5 C31 C30 113.0(3) . . ?
N5 C31 C32 119.8(4) . . ?
C32 C31 C30 127.1(4) . . ?
C33 C32 C31 120.0(4) . . ?
C32 C33 C34 119.5(4) . . ?
C35 C34 C33 119.0(4) . . ?
N5 C35 C34 122.3(4) . . ?
C37 C36 Ir2 128.7(3) . . ?
C41 C36 Ir2 114.7(3) . . ?
C41 C36 C37 116.4(3) . . ?
C38 C37 C36 121.3(4) . . ?
C39 C38 C37 120.4(4) . . ?
C40 C39 C38 119.7(4) . . ?
C39 C40 C41 120.1(4) . . ?
C36 C41 C42 114.5(3) . . ?
C40 C41 C36 122.0(4) . . ?
C40 C41 C42 123.4(4) . . ?
N6 C42 C41 114.0(3) . . ?
N6 C42 C43 120.5(4) . . ?
C43 C42 C41 125.5(4) . . ?
C44 C43 C42 119.8(4) . . ?
C43 C44 C45 119.2(4) . . ?
C46 C45 C44 119.1(4) . . ?
N6 C46 C45 122.7(4) . . ?
C48 C47 C1 123.9(3) . . ?
C48 C47 C52 115.9(3) . . ?
C52 C47 C1 120.1(3) . . ?
F1 C48 C47 119.1(3) . . ?
F1 C48 C49 117.6(4) . . ?
C47 C48 C49 123.2(4) . . ?
F2 C49 C48 117.5(4) . . ?
F2 C49 C50 121.9(4) . . ?
C48 C49 C50 120.5(4) . . ?
O3 C50 C49 128.5(4) . . ?
O3 C50 C51 114.7(4) . . ?
C49 C50 C51 116.9(4) . . ?
F3 C51 C50 119.1(4) . . ?
F3 C51 C52 119.4(4) . . ?
C52 C51 C50 121.5(4) . . ?
F4 C52 C47 119.4(3) . . ?
F4 C52 C51 118.6(4) . . ?
C51 C52 C47 122.0(4) . . ?
C55 C54 C2 122.1(3) . . ?
C59 C54 C2 122.1(3) . . ?
C59 C54 C55 115.4(3) . . ?
F5 C55 C54 119.5(4) . . ?
F5 C55 C56 118.3(4) . . ?
C56 C55 C54 122.1(4) . . ?
F6 C56 C55 118.8(4) . . ?
F6 C56 C57 119.4(4) . . ?
C55 C56 C57 121.8(4) . . ?
C56 C57 C58 116.5(4) . . ?
C56 C57 O4B 110.4(6) . . ?
O4A C57 C56 133.6(6) . . ?
O4A C57 C58 109.8(6) . . ?
O4B C57 C58 133.0(6) . . ?
F7 C58 C57 119.9(4) . . ?
F7 C58 C59 119.0(4) . . ?
C59 C58 C57 121.1(4) . . ?
F8 C59 C54 118.4(3) . . ?
F8 C59 C58 118.7(3) . . ?
C58 C59 C54 123.0(4) . . ?
C57 O4A C60A 115.6(10) . . ?
C57 O4B C60B 116.6(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

#===END
_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_9_16srv182
_database_code_depnum_ccdc_archive 'CCDC 1576082'
_audit_update_record             
;
2017-09-22 deposited with the CCDC.
2017-12-14 downloaded from the CCDC.
;
_audit_creation_date             2017-02-27
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H32 F10 Ir2 N6 O2'
_chemical_formula_sum            'C58 H32 F10 Ir2 N6 O2'
_chemical_formula_weight         1419.29
_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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z+1/4'

_cell_length_a                   32.9387(17)
_cell_length_b                   32.9387(17)
_cell_length_c                   8.6913(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9429.7(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9781
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.875
_shelx_estimated_absorpt_T_min   0.210
_exptl_absorpt_coefficient_mu    5.734
_exptl_absorpt_correction_T_max  0.8964
_exptl_absorpt_correction_T_min  0.3838
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
 SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. 
 wR2(int) was 0.1254 before and 0.0596 after correction. The Ratio of 
 minimum to maximum transmission is 0.7343. 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    1.999
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             5456
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -1.00 0.00 0.0120
1.00 1.00 0.00 0.0080
-1.00 1.00 0.00 0.0210
1.00 -1.00 0.00 0.0020
0.00 0.00 1.00 0.1980
0.00 0.00 -1.00 0.1260

_exptl_crystal_size_max          0.396
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.024
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            95915
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.157
_diffrn_reflns_theta_min         2.424
_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 0.996
_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                5270
_reflns_number_total             6943
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX3 v.2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2014/7 multi-CPU (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS 2013/1 (Sheldrick, 2008)'
_refine_diff_density_max         1.365
_refine_diff_density_min         -1.261
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6943
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      1.174
_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)+(0.0130P)²+26.3000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0556
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23)
;
_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_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 0.48174(2) 0.56650(2) 0.13194(2) 0.01227(4) Uani 1 1 d . . . . .
F1 F 0.60825(6) 0.53226(6) -0.0755(3) 0.0235(5) Uani 1 1 d . . . . .
F2 F 0.68546(7) 0.50629(8) -0.0459(3) 0.0428(7) Uani 1 1 d . . . . .
F3 F 0.70362(7) 0.44734(8) 0.1588(3) 0.0466(7) Uani 1 1 d . . . . .
F4 F 0.64401(7) 0.41317(7) 0.3313(3) 0.0375(6) Uani 1 1 d . . . . .
F5 F 0.56648(7) 0.43912(6) 0.3008(3) 0.0249(5) Uani 1 1 d . . . . .
O O 0.53751(7) 0.53550(7) 0.1894(3) 0.0143(5) Uani 1 1 d . . . . .
N1 N 0.48144(8) 0.51135(8) -0.0046(3) 0.0120(6) Uani 1 1 d . . . . .
N2 N 0.51650(8) 0.59918(8) -0.0180(3) 0.0138(6) Uani 1 1 d . . . . .
N3 N 0.44501(8) 0.53720(8) 0.2838(3) 0.0144(6) Uani 1 1 d . . . . .
C1 C 0.54381(10) 0.50456(9) 0.1038(4) 0.0129(7) Uani 1 1 d . . . . .
C2 C 0.49317(10) 0.61539(10) 0.2626(4) 0.0145(7) Uani 1 1 d . . . . .
C3 C 0.48407(11) 0.62139(11) 0.4162(4) 0.0195(8) Uani 1 1 d . . . . .
H0aa H 0.4703 0.6007 0.4716 0.023 Uiso 1 1 calc R . . . .
C4 C 0.49481(11) 0.65744(11) 0.4919(5) 0.0223(8) Uani 1 1 d . . . . .
H3 H 0.4888 0.6606 0.5981 0.027 Uiso 1 1 calc R . . . .
C5 C 0.51404(11) 0.68826(11) 0.4130(4) 0.0221(8) Uani 1 1 d . . . . .
H4 H 0.5204 0.7130 0.4639 0.026 Uiso 1 1 calc R . . . .
C6 C 0.52404(11) 0.68317(11) 0.2602(5) 0.0204(8) Uani 1 1 d . . . . .
H5 H 0.5372 0.7044 0.2055 0.024 Uiso 1 1 calc R . . . .
C7 C 0.51473(10) 0.64674(10) 0.1862(4) 0.0156(7) Uani 1 1 d . . . . .
C8 C 0.52899(10) 0.63644(10) 0.0319(4) 0.0157(7) Uani 1 1 d . . . . .
C9 C 0.55534(11) 0.65953(11) -0.0575(4) 0.0195(8) Uani 1 1 d . . . . .
H9 H 0.5639 0.6856 -0.0231 0.023 Uiso 1 1 calc R . . . .
C10 C 0.56904(12) 0.64453(11) -0.1960(4) 0.0224(8) Uani 1 1 d . . . . .
H10 H 0.5873 0.6600 -0.2571 0.027 Uiso 1 1 calc R . . . .
C11 C 0.55604(11) 0.60688(11) -0.2454(4) 0.0218(8) Uani 1 1 d . . . . .
H11 H 0.5652 0.5960 -0.3406 0.026 Uiso 1 1 calc R . . . .
C12 C 0.52962(11) 0.58547(10) -0.1544(4) 0.0180(8) Uani 1 1 d . . . . .
H12 H 0.5202 0.5598 -0.1895 0.022 Uiso 1 1 calc R . . . .
C13 C 0.42929(10) 0.59401(10) 0.0835(4) 0.0150(7) Uani 1 1 d . . . . .
C14 C 0.42156(11) 0.62429(10) -0.0247(4) 0.0184(8) Uani 1 1 d . . . . .
H14 H 0.4429 0.6334 -0.0893 0.022 Uiso 1 1 calc R . . . .
C15 C 0.38310(12) 0.64136(11) -0.0400(5) 0.0227(8) Uani 1 1 d . . . . .
H15 H 0.3785 0.6616 -0.1160 0.027 Uiso 1 1 calc R . . . .
C16 C 0.35152(11) 0.62933(11) 0.0538(5) 0.0243(9) Uani 1 1 d . . . . .
H16 H 0.3255 0.6416 0.0440 0.029 Uiso 1 1 calc R . . . .
C17 C 0.35800(11) 0.59930(11) 0.1623(5) 0.0244(9) Uani 1 1 d . . . . .
H17 H 0.3363 0.5908 0.2268 0.029 Uiso 1 1 calc R . . . .
C18 C 0.39606(11) 0.58155(10) 0.1775(4) 0.0171(7) Uani 1 1 d . . . . .
C19 C 0.40507(11) 0.54868(10) 0.2836(4) 0.0176(7) Uani 1 1 d . . . . .
C20 C 0.37745(11) 0.52754(11) 0.3756(4) 0.0240(8) Uani 1 1 d . . . . .
H20 H 0.3496 0.5352 0.3762 0.029 Uiso 1 1 calc R . . . .
C21 C 0.39040(12) 0.49565(12) 0.4654(4) 0.0240(9) Uani 1 1 d . . . . .
H21 H 0.3715 0.4808 0.5258 0.029 Uiso 1 1 calc R . . . .
C22 C 0.43131(12) 0.48527(11) 0.4674(4) 0.0235(9) Uani 1 1 d . . . . .
H22 H 0.4409 0.4639 0.5313 0.028 Uiso 1 1 calc R . . . .
C23 C 0.45752(11) 0.50658(10) 0.3747(4) 0.0179(7) Uani 1 1 d . . . . .
H23 H 0.4855 0.4995 0.3748 0.021 Uiso 1 1 calc R . . . .
C24 C 0.58550(10) 0.48676(10) 0.1146(4) 0.0157(7) Uani 1 1 d . . . . .
C25 C 0.61639(11) 0.50342(10) 0.0269(4) 0.0188(8) Uani 1 1 d . . . . .
C26 C 0.65610(11) 0.49057(12) 0.0418(5) 0.0268(9) Uani 1 1 d . . . . .
C27 C 0.66503(12) 0.46056(12) 0.1451(5) 0.0316(10) Uani 1 1 d . . . . .
C28 C 0.63506(12) 0.44310(11) 0.2325(5) 0.0242(9) Uani 1 1 d . . . . .
C29 C 0.59545(11) 0.45635(10) 0.2163(4) 0.0171(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir O 2.161(2) . ?
Ir N1 2.170(3) . ?
Ir N2 2.042(3) . ?
Ir N3 2.034(3) . ?
Ir C2 2.006(3) . ?
Ir C13 1.996(3) . ?
F1 C25 1.329(4) . ?
F2 C26 1.336(5) . ?
F3 C27 1.349(4) . ?
F4 C28 1.340(4) . ?
F5 C29 1.331(4) . ?
O C1 1.279(4) . ?
N1 N1 1.435(5) 9_665 ?
N1 C1 1.308(4) 9_665 ?
N2 C8 1.365(4) . ?
N2 C12 1.340(4) . ?
N3 C19 1.369(4) . ?
N3 C23 1.346(4) . ?
C1 N1 1.308(4) 9_665 ?
C1 C24 1.496(4) . ?
C2 C3 1.382(5) . ?
C2 C7 1.418(5) . ?
C3 C4 1.403(5) . ?
C4 C5 1.379(5) . ?
C5 C6 1.378(5) . ?
C6 C7 1.395(5) . ?
C7 C8 1.461(5) . ?
C8 C9 1.391(5) . ?
C9 C10 1.378(5) . ?
C10 C11 1.381(5) . ?
C11 C12 1.371(5) . ?
C13 C14 1.394(5) . ?
C13 C18 1.427(5) . ?
C14 C15 1.392(5) . ?
C15 C16 1.380(5) . ?
C16 C17 1.383(5) . ?
C17 C18 1.389(5) . ?
C18 C19 1.453(5) . ?
C19 C20 1.397(5) . ?
C20 C21 1.377(5) . ?
C21 C22 1.390(5) . ?
C22 C23 1.374(5) . ?
C24 C25 1.385(5) . ?
C24 C29 1.376(5) . ?
C25 C26 1.381(5) . ?
C26 C27 1.367(6) . ?
C27 C28 1.372(6) . ?
C28 C29 1.383(5) . ?

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 74.61(9) . . ?
N2 Ir O 85.41(10) . . ?
N2 Ir N1 95.44(11) . . ?
N3 Ir O 97.55(10) . . ?
N3 Ir N1 87.42(11) . . ?
N3 Ir N2 176.36(11) . . ?
C2 Ir O 95.10(11) . . ?
C2 Ir N1 169.25(11) . . ?
C2 Ir N2 80.39(13) . . ?
C2 Ir N3 97.19(13) . . ?
C13 Ir O 178.20(12) . . ?
C13 Ir N1 105.12(12) . . ?
C13 Ir N2 96.39(13) . . ?
C13 Ir N3 80.65(13) . . ?
C13 Ir C2 85.27(13) . . ?
C1 O Ir 112.3(2) . . ?
N1 N1 Ir 113.7(3) 9_665 . ?
C1 N1 Ir 134.3(2) 9_665 . ?
C1 N1 N1 111.7(3) 9_665 9_665 ?
C8 N2 Ir 116.1(2) . . ?
C12 N2 Ir 124.6(2) . . ?
C12 N2 C8 119.1(3) . . ?
C19 N3 Ir 116.1(2) . . ?
C23 N3 Ir 123.7(2) . . ?
C23 N3 C19 120.2(3) . . ?
O C1 N1 126.9(3) . 9_665 ?
O C1 C24 115.1(3) . . ?
N1 C1 C24 117.9(3) 9_665 . ?
C3 C2 Ir 128.4(3) . . ?
C3 C2 C7 117.2(3) . . ?
C7 C2 Ir 114.4(3) . . ?
C2 C3 C4 121.3(4) . . ?
C5 C4 C3 120.4(4) . . ?
C6 C5 C4 119.9(4) . . ?
C5 C6 C7 119.8(4) . . ?
C2 C7 C8 114.9(3) . . ?
C6 C7 C2 121.4(3) . . ?
C6 C7 C8 123.5(3) . . ?
N2 C8 C7 113.8(3) . . ?
N2 C8 C9 120.1(3) . . ?
C9 C8 C7 125.9(3) . . ?
C10 C9 C8 119.8(3) . . ?
C9 C10 C11 119.5(3) . . ?
C12 C11 C10 118.6(4) . . ?
N2 C12 C11 122.8(3) . . ?
C14 C13 Ir 128.7(3) . . ?
C14 C13 C18 116.9(3) . . ?
C18 C13 Ir 114.4(2) . . ?
C15 C14 C13 121.3(3) . . ?
C16 C15 C14 120.9(4) . . ?
C15 C16 C17 119.5(3) . . ?
C16 C17 C18 120.3(4) . . ?
C13 C18 C19 114.9(3) . . ?
C17 C18 C13 121.1(3) . . ?
C17 C18 C19 123.9(3) . . ?
N3 C19 C18 113.8(3) . . ?
N3 C19 C20 119.2(3) . . ?
C20 C19 C18 127.0(3) . . ?
C21 C20 C19 120.2(4) . . ?
C20 C21 C22 119.7(3) . . ?
C23 C22 C21 118.5(4) . . ?
N3 C23 C22 122.3(3) . . ?
C25 C24 C1 119.0(3) . . ?
C29 C24 C1 123.0(3) . . ?
C29 C24 C25 117.9(3) . . ?
F1 C25 C24 120.2(3) . . ?
F1 C25 C26 118.2(3) . . ?
C26 C25 C24 121.5(4) . . ?
F2 C26 C25 120.9(4) . . ?
F2 C26 C27 120.0(4) . . ?
C27 C26 C25 119.2(4) . . ?
F3 C27 C26 119.6(4) . . ?
F3 C27 C28 119.6(4) . . ?
C26 C27 C28 120.8(3) . . ?
F4 C28 C27 120.3(3) . . ?
F4 C28 C29 120.3(4) . . ?
C27 C28 C29 119.3(4) . . ?
F5 C29 C24 119.6(3) . . ?
F5 C29 C28 119.1(3) . . ?
C24 C29 C28 121.3(3) . . ?

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