# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_complex
_audit_block_doi                 10.5517/cc13w3wz
_database_code_depnum_ccdc_archive 'CCDC 1038961'
_audit_update_record             
;
2015-06-15 deposited with the CCDC.
2015-07-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H56 F6 Ir N8 O4'
_chemical_formula_weight         1115.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8914(5)
_cell_length_b                   13.0578(5)
_cell_length_c                   15.8885(6)
_cell_angle_alpha                106.7420(10)
_cell_angle_beta                 96.0820(10)
_cell_angle_gamma                99.5340(10)
_cell_volume                     2492.16(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9160
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      25.14

_exptl_crystal_description       needle
_exptl_crystal_colour            light-yellow
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1126
_exptl_absorpt_coefficient_mu    2.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4548
_exptl_absorpt_correction_T_max  0.7337
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32464
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.36
_diffrn_reflns_theta_max         27.50
_reflns_number_total             11416
_reflns_number_gt                10481
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
 The combinations of similar-ADP restraint (SIMU; Sheldrick, 2008) and 
 rigid-bond restraint (DELU; Sheldrick, 2008) were used for 3 disordered 
 t-Butyl groups. The isotropic restraints (ISOR; Sheldrick, 2008) are 
 applied for the atoms of C10, C27, C40, C42 and C43. The hexane solvent 
 was treated by the distance restraint (DFIX; Sheldrick, 2008).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0447P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11416
_refine_ls_number_parameters     623
_refine_ls_number_restraints     201
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0879
_refine_ls_wR_factor_gt          0.0815
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir 0.794413(10) 0.848845(10) 0.671682(8) 0.02291(5) Uani 1 1 d . A .
O1 O 0.8839(2) 0.7757(2) 0.34886(17) 0.0397(7) Uani 1 1 d . . .
O2 O 0.8789(2) 1.1276(2) 0.49525(18) 0.0372(6) Uani 1 1 d . . .
O3 O 0.4738(2) 1.0395(3) 0.6385(2) 0.0481(8) Uani 1 1 d . A .
O4 O 0.4343(2) 0.6992(2) 0.4459(2) 0.0481(8) Uani 1 1 d . A .
N1 N 0.9522(2) 0.8646(2) 0.7401(2) 0.0252(6) Uani 1 1 d . A .
N2 N 0.7704(2) 0.7862(2) 0.7812(2) 0.0276(6) Uani 1 1 d . A .
N3 N 0.8030(2) 0.7039(2) 0.5830(2) 0.0265(6) Uani 1 1 d . . .
N4 N 0.8833(2) 0.9544(3) 0.4235(2) 0.0306(7) Uani 1 1 d . . .
N5 N 0.8471(2) 1.0053(2) 0.5731(2) 0.0273(6) Uani 1 1 d . . .
N6 N 0.7775(2) 1.0014(2) 0.74215(19) 0.0264(6) Uani 1 1 d . A .
N7 N 0.4522(3) 0.8664(3) 0.5418(2) 0.0396(8) Uani 1 1 d . A .
N8 N 0.5895(2) 0.7634(3) 0.5472(2) 0.0315(7) Uani 1 1 d . A .
C1 C 1.0428(3) 0.9057(3) 0.7146(3) 0.0300(8) Uani 1 1 d . . .
H1 H 1.0378 0.9188 0.6586 0.036 Uiso 1 1 calc R . .
C2 C 1.1411(3) 0.9294(3) 0.7657(3) 0.0347(8) Uani 1 1 d . A .
H2 H 1.2021 0.9587 0.7449 0.042 Uiso 1 1 calc R . .
C3 C 1.1526(3) 0.9110(4) 0.8475(3) 0.0384(9) Uani 1 1 d . . .
C4 C 1.0604(3) 0.8633(3) 0.8712(3) 0.0379(9) Uani 1 1 d . A .
H4 H 1.0646 0.8466 0.9257 0.045 Uiso 1 1 calc R . .
C5 C 0.9620(3) 0.8395(3) 0.8169(2) 0.0283(7) Uani 1 1 d . . .
C6 C 0.8603(3) 0.7913(3) 0.8372(2) 0.0267(7) Uani 1 1 d . A .
C7 C 0.8332(3) 0.7457(3) 0.9030(2) 0.0313(8) Uani 1 1 d . . .
C8 C 0.7218(3) 0.7116(3) 0.8865(3) 0.0364(9) Uani 1 1 d . A .
H8 H 0.6794 0.6769 0.9198 0.044 Uiso 1 1 calc R . .
C9 C 0.6868(3) 0.7382(3) 0.8129(2) 0.0295(8) Uani 1 1 d . . .
C10 C 1.260(3) 0.933(2) 0.908(3) 0.055(3) Uani 0.554(5) 1 d PU A 1
C11 C 1.3303(8) 0.8741(11) 0.8811(8) 0.085(3) Uani 0.554(5) 1 d PU A 1
H11A H 1.3297 0.8615 0.8171 0.127 Uiso 0.554(5) 1 calc PR A 1
H11B H 1.3123 0.8039 0.8923 0.127 Uiso 0.554(5) 1 calc PR A 1
H11C H 1.4014 0.9130 0.9137 0.127 Uiso 0.554(5) 1 calc PR A 1
C12 C 1.3162(8) 1.0711(10) 0.9084(7) 0.080(2) Uani 0.554(5) 1 d PU A 1
H12A H 1.3267 1.0698 0.8479 0.119 Uiso 0.554(5) 1 calc PR A 1
H12B H 1.3849 1.0981 0.9484 0.119 Uiso 0.554(5) 1 calc PR A 1
H12C H 1.2672 1.1193 0.9290 0.119 Uiso 0.554(5) 1 calc PR A 1
C13 C 1.2480(11) 0.9709(11) 1.0108(8) 0.068(3) Uani 0.554(5) 1 d PU A 1
H13A H 1.2153 0.9075 1.0270 0.102 Uiso 0.554(5) 1 calc PR A 1
H13B H 1.2029 1.0253 1.0213 0.102 Uiso 0.554(5) 1 calc PR A 1
H13C H 1.3186 1.0031 1.0473 0.102 Uiso 0.554(5) 1 calc PR A 1
C10' C 1.260(4) 0.954(3) 0.911(4) 0.055(3) Uani 0.446(5) 1 d PU A 2
C11' C 1.2774(10) 0.8255(12) 0.9332(10) 0.085(3) Uani 0.446(5) 1 d PU A 2
H11D H 1.2202 0.8020 0.9638 0.127 Uiso 0.446(5) 1 calc PR A 2
H11E H 1.3465 0.8378 0.9708 0.127 Uiso 0.446(5) 1 calc PR A 2
H11F H 1.2747 0.7687 0.8766 0.127 Uiso 0.446(5) 1 calc PR A 2
C12' C 1.3530(9) 0.9633(14) 0.8616(9) 0.080(2) Uani 0.446(5) 1 d PU A 2
H12D H 1.3600 1.0304 0.8449 0.119 Uiso 0.446(5) 1 calc PR A 2
H12E H 1.3409 0.9000 0.8077 0.119 Uiso 0.446(5) 1 calc PR A 2
H12F H 1.4186 0.9653 0.8998 0.119 Uiso 0.446(5) 1 calc PR A 2
C13' C 1.2548(15) 1.0131(15) 0.9880(10) 0.068(3) Uani 0.446(5) 1 d PU A 2
H13D H 1.2374 1.0823 0.9849 0.102 Uiso 0.446(5) 1 calc PR A 2
H13E H 1.3238 1.0278 1.0265 0.102 Uiso 0.446(5) 1 calc PR A 2
H13F H 1.1994 0.9752 1.0126 0.102 Uiso 0.446(5) 1 calc PR A 2
C14 C 0.9012(4) 0.7375(4) 0.9806(3) 0.0440(10) Uani 1 1 d . A .
C15 C 0.5747(3) 0.7212(4) 0.7723(3) 0.0422(10) Uani 1 1 d . A .
C16 C 0.7808(3) 0.6046(3) 0.5959(3) 0.0337(8) Uani 1 1 d . . .
H16 H 0.7637 0.6012 0.6519 0.040 Uiso 1 1 calc R . .
C17 C 0.7820(3) 0.5090(3) 0.5310(3) 0.0391(9) Uani 1 1 d . . .
H17 H 0.7649 0.4412 0.5426 0.047 Uiso 1 1 calc R . .
C18 C 0.8082(3) 0.5105(3) 0.4480(3) 0.0363(9) Uani 1 1 d . A .
C19 C 0.8317(3) 0.6124(3) 0.4368(3) 0.0317(8) Uani 1 1 d . . .
H19 H 0.8510 0.6174 0.3819 0.038 Uiso 1 1 calc R . .
C20 C 0.8280(3) 0.7073(3) 0.5025(2) 0.0262(7) Uani 1 1 d . . .
C21 C 0.8470(3) 0.8181(3) 0.4963(2) 0.0256(7) Uani 1 1 d . . .
C22 C 0.8351(3) 0.8995(3) 0.5720(2) 0.0247(7) Uani 1 1 d . . .
C23 C 0.8720(3) 0.8520(3) 0.4234(2) 0.0293(8) Uani 1 1 d . . .
C24 C 0.8692(3) 1.0245(3) 0.4992(2) 0.0282(8) Uani 1 1 d . . .
C25 C 0.8142(4) 0.4066(3) 0.3762(3) 0.0489(11) Uani 1 1 d . . .
C26 C 0.923(3) 0.371(3) 0.4081(19) 0.071(6) Uani 0.554(5) 1 d PU A 1
H26A H 0.9246 0.3687 0.4694 0.106 Uiso 0.554(5) 1 calc PR A 1
H26B H 0.9850 0.4243 0.4056 0.106 Uiso 0.554(5) 1 calc PR A 1
H26C H 0.9255 0.2986 0.3687 0.106 Uiso 0.554(5) 1 calc PR A 1
C27 C 0.8272(11) 0.4218(10) 0.2879(8) 0.070(3) Uani 0.554(5) 1 d PU A 1
H27A H 0.7617 0.4376 0.2619 0.105 Uiso 0.554(5) 1 calc PR A 1
H27B H 0.8417 0.3548 0.2480 0.105 Uiso 0.554(5) 1 calc PR A 1
H27C H 0.8869 0.4828 0.2959 0.105 Uiso 0.554(5) 1 calc PR A 1
C26' C 0.920(4) 0.390(3) 0.380(3) 0.071(6) Uani 0.446(5) 1 d PU A 2
H26D H 0.9205 0.3169 0.3397 0.106 Uiso 0.446(5) 1 calc PR A 2
H26E H 0.9490 0.3950 0.4408 0.106 Uiso 0.446(5) 1 calc PR A 2
H26F H 0.9642 0.4453 0.3612 0.106 Uiso 0.446(5) 1 calc PR A 2
C27' C 0.7629(14) 0.4189(13) 0.2822(11) 0.070(3) Uani 0.446(5) 1 d PU A 2
H27D H 0.6911 0.4334 0.2860 0.105 Uiso 0.446(5) 1 calc PR A 2
H27E H 0.7591 0.3511 0.2339 0.105 Uiso 0.446(5) 1 calc PR A 2
H27F H 0.8078 0.4797 0.2700 0.105 Uiso 0.446(5) 1 calc PR A 2
C28 C 0.7290(4) 0.3106(4) 0.3753(4) 0.0662(15) Uani 1 1 d . A .
H28A H 0.7362 0.2448 0.3292 0.099 Uiso 0.554(5) 1 calc PR A 1
H28B H 0.6583 0.3263 0.3625 0.099 Uiso 0.554(5) 1 calc PR A 1
H28C H 0.7376 0.2987 0.4335 0.099 Uiso 0.554(5) 1 calc PR A 1
H28D H 0.7361 0.2448 0.3292 0.099 Uiso 0.446(5) 1 d PR A 2
H28E H 0.6583 0.3262 0.3626 0.099 Uiso 0.446(5) 1 d PR A 2
H28F H 0.7378 0.2988 0.4336 0.099 Uiso 0.446(5) 1 d PR A 2
C29 C 0.9085(5) 0.8137(4) 0.2743(3) 0.0555(13) Uani 1 1 d . . .
H29A H 0.8524 0.8496 0.2573 0.083 Uiso 1 1 calc R . .
H29B H 0.9127 0.7513 0.2237 0.083 Uiso 1 1 calc R . .
H29C H 0.9770 0.8658 0.2918 0.083 Uiso 1 1 calc R . .
C30 C 0.8516(4) 1.2058(4) 0.5683(3) 0.0509(12) Uani 1 1 d . . .
H30A H 0.7742 1.1907 0.5662 0.076 Uiso 1 1 calc R . .
H30B H 0.8752 1.2794 0.5646 0.076 Uiso 1 1 calc R . .
H30C H 0.8868 1.2008 0.6244 0.076 Uiso 1 1 calc R . .
C31 C 0.8542(3) 1.0770(3) 0.8038(2) 0.0321(8) Uani 1 1 d . . .
H31 H 0.9148 1.0543 0.8260 0.039 Uiso 1 1 calc R . .
C32 C 0.8488(4) 1.1843(3) 0.8357(3) 0.0419(10) Uani 1 1 d . A .
H32 H 0.9049 1.2343 0.8791 0.050 Uiso 1 1 calc R . .
C33 C 0.7611(4) 1.2210(3) 0.8050(3) 0.0451(11) Uani 1 1 d . . .
C34 C 0.6803(4) 1.1432(3) 0.7446(3) 0.0428(10) Uani 1 1 d . A .
H34 H 0.6178 1.1643 0.7241 0.051 Uiso 1 1 calc R . .
C35 C 0.6892(3) 1.0340(3) 0.7132(2) 0.0313(8) Uani 1 1 d . . .
C36 C 0.6142(3) 0.9463(3) 0.6451(2) 0.0309(8) Uani 1 1 d . A .
C37 C 0.6492(3) 0.8483(3) 0.6147(2) 0.0273(7) Uani 1 1 d . . .
C38 C 0.5125(3) 0.9495(3) 0.6073(3) 0.0347(8) Uani 1 1 d . . .
C39 C 0.4962(3) 0.7799(3) 0.5151(3) 0.0349(9) Uani 1 1 d . . .
C40 C 0.7707(17) 1.347(3) 0.832(2) 0.053(3) Uani 0.554(5) 1 d PU A 1
C41 C 0.8738(15) 1.4075(19) 0.8223(14) 0.104(6) Uani 0.554(5) 1 d PU A 1
H41A H 0.8738 1.4859 0.8403 0.156 Uiso 0.554(5) 1 calc PR A 1
H41B H 0.8843 1.3828 0.7601 0.156 Uiso 0.554(5) 1 calc PR A 1
H41C H 0.9317 1.3941 0.8603 0.156 Uiso 0.554(5) 1 calc PR A 1
C42 C 0.7512(11) 1.3782(14) 0.9365(11) 0.074(3) Uani 0.554(5) 1 d PU A 1
H42A H 0.7600 1.4576 0.9614 0.111 Uiso 0.554(5) 1 calc PR A 1
H42B H 0.8032 1.3529 0.9710 0.111 Uiso 0.554(5) 1 calc PR A 1
H42C H 0.6790 1.3428 0.9391 0.111 Uiso 0.554(5) 1 calc PR A 1
C43 C 0.6774(11) 1.3736(11) 0.7808(9) 0.083(4) Uani 0.554(5) 1 d PU A 1
H43A H 0.6851 1.4530 0.7966 0.124 Uiso 0.554(5) 1 calc PR A 1
H43B H 0.6104 1.3420 0.7962 0.124 Uiso 0.554(5) 1 calc PR A 1
H43C H 0.6767 1.3428 0.7166 0.124 Uiso 0.554(5) 1 calc PR A 1
C40' C 0.745(2) 1.338(3) 0.840(3) 0.053(3) Uani 0.446(5) 1 d PU A 2
C41' C 0.821(2) 1.400(2) 0.7878(18) 0.104(6) Uani 0.446(5) 1 d PU A 2
H41D H 0.8949 1.3930 0.8033 0.156 Uiso 0.446(5) 1 calc PR A 2
H41E H 0.8175 1.4773 0.8050 0.156 Uiso 0.446(5) 1 calc PR A 2
H41F H 0.7979 1.3667 0.7235 0.156 Uiso 0.446(5) 1 calc PR A 2
C42' C 0.8001(13) 1.3953(18) 0.9312(14) 0.074(3) Uani 0.446(5) 1 d PU A 2
H42D H 0.8709 1.3777 0.9383 0.111 Uiso 0.446(5) 1 calc PR A 2
H42E H 0.7586 1.3718 0.9731 0.111 Uiso 0.446(5) 1 calc PR A 2
H42F H 0.8076 1.4744 0.9434 0.111 Uiso 0.446(5) 1 calc PR A 2
C43' C 0.6361(14) 1.3549(14) 0.8177(12) 0.083(4) Uani 0.446(5) 1 d PU A 2
H43D H 0.6151 1.3310 0.7528 0.124 Uiso 0.446(5) 1 calc PR A 2
H43E H 0.6345 1.4325 0.8420 0.124 Uiso 0.446(5) 1 calc PR A 2
H43F H 0.5864 1.3120 0.8435 0.124 Uiso 0.446(5) 1 calc PR A 2
C44 C 0.3668(4) 1.0390(4) 0.6005(4) 0.0566(13) Uani 1 1 d . . .
H44A H 0.3624 1.0257 0.5362 0.085 Uiso 1 1 calc R A .
H44B H 0.3488 1.1098 0.6281 0.085 Uiso 1 1 calc R . .
H44C H 0.3166 0.9810 0.6116 0.085 Uiso 1 1 calc R . .
C45 C 0.4761(4) 0.6026(4) 0.4133(4) 0.0618(14) Uani 1 1 d . . .
H45A H 0.5445 0.6219 0.3942 0.093 Uiso 1 1 calc R A .
H45B H 0.4257 0.5504 0.3626 0.093 Uiso 1 1 calc R . .
H45C H 0.4866 0.5695 0.4608 0.093 Uiso 1 1 calc R . .
F1 F 0.9803(2) 0.6842(2) 0.95949(18) 0.0580(7) Uani 1 1 d . . .
F2 F 0.9498(2) 0.8356(2) 1.03846(16) 0.0544(7) Uani 1 1 d . . .
F3 F 0.8462(2) 0.6847(3) 1.02747(19) 0.0691(9) Uani 1 1 d . . .
F4 F 0.5437(2) 0.8142(2) 0.7711(2) 0.0586(7) Uani 1 1 d . . .
F5 F 0.5093(2) 0.6759(3) 0.8175(2) 0.0718(10) Uani 1 1 d . . .
F6 F 0.5519(2) 0.6562(2) 0.68788(18) 0.0564(7) Uani 1 1 d . . .
C46 C 0.5315(13) 0.5591(6) 0.0216(10) 0.249(5) Uiso 1 1 d D . .
H46A H 0.5818 0.5842 -0.0148 0.299 Uiso 1 1 calc R . .
H46B H 0.4865 0.6128 0.0424 0.299 Uiso 1 1 calc R . .
C47 C 0.5824(12) 0.5214(12) 0.0937(9) 0.223(7) Uiso 1 1 d D . .
H47A H 0.5285 0.4810 0.1188 0.267 Uiso 1 1 calc R . .
H47B H 0.6335 0.4750 0.0719 0.267 Uiso 1 1 calc R . .
C48 C 0.6382(13) 0.6287(12) 0.1602(10) 0.249(5) Uiso 1 1 d D . .
H48A H 0.5940 0.6831 0.1612 0.374 Uiso 1 1 calc R . .
H48B H 0.7069 0.6531 0.1435 0.374 Uiso 1 1 calc R . .
H48C H 0.6502 0.6199 0.2195 0.374 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir C22 1.972(3) . ?
Ir C37 1.989(4) . ?
Ir N3 2.037(3) . ?
Ir N6 2.044(3) . ?
Ir N1 2.151(3) . ?
Ir N2 2.155(3) . ?
O1 C23 1.352(4) . ?
O1 C29 1.454(5) . ?
O2 C24 1.351(4) . ?
O2 C30 1.427(5) . ?
O3 C38 1.337(5) . ?
O3 C44 1.444(5) . ?
O4 C39 1.351(5) . ?
O4 C45 1.434(6) . ?
N1 C5 1.352(4) . ?
N1 C1 1.354(5) . ?
N2 C6 1.364(4) . ?
N2 C9 1.372(4) . ?
N3 C16 1.360(5) . ?
N3 C20 1.362(4) . ?
N4 C23 1.321(5) . ?
N4 C24 1.335(5) . ?
N5 C24 1.320(5) . ?
N5 C22 1.359(4) . ?
N6 C31 1.352(5) . ?
N6 C35 1.361(4) . ?
N7 C39 1.328(5) . ?
N7 C38 1.329(5) . ?
N8 C39 1.332(5) . ?
N8 C37 1.353(5) . ?
C1 C2 1.367(5) . ?
C2 C3 1.386(6) . ?
C3 C4 1.390(6) . ?
C3 C10 1.53(4) . ?
C3 C10' 1.54(5) . ?
C4 C5 1.390(5) . ?
C5 C6 1.467(5) . ?
C6 C7 1.392(5) . ?
C7 C8 1.403(5) . ?
C7 C14 1.476(5) . ?
C8 C9 1.366(5) . ?
C9 C15 1.472(5) . ?
C10 C11 1.31(4) . ?
C10 C13 1.60(5) . ?
C10 C12 1.82(3) . ?
C10' C13' 1.25(5) . ?
C10' C12' 1.51(6) . ?
C10' C11' 1.86(4) . ?
C14 F3 1.333(5) . ?
C14 F1 1.345(5) . ?
C14 F2 1.346(5) . ?
C15 F5 1.336(5) . ?
C15 F6 1.336(5) . ?
C15 F4 1.344(5) . ?
C16 C17 1.375(5) . ?
C17 C18 1.400(6) . ?
C18 C19 1.381(5) . ?
C18 C25 1.520(6) . ?
C19 C20 1.383(5) . ?
C20 C21 1.460(5) . ?
C21 C22 1.398(5) . ?
C21 C23 1.404(5) . ?
C25 C26' 1.42(5) . ?
C25 C27 1.495(14) . ?
C25 C28 1.519(7) . ?
C25 C26 1.63(4) . ?
C25 C27' 1.630(18) . ?
C31 C32 1.362(6) . ?
C32 C33 1.394(6) . ?
C33 C34 1.383(6) . ?
C33 C40' 1.53(4) . ?
C33 C40 1.55(3) . ?
C34 C35 1.397(5) . ?
C35 C36 1.455(5) . ?
C36 C38 1.395(5) . ?
C36 C37 1.398(5) . ?
C40 C41 1.48(3) . ?
C40 C43 1.53(3) . ?
C40 C42 1.65(3) . ?
C40' C42' 1.47(4) . ?
C40' C43' 1.48(3) . ?
C40' C41' 1.61(4) . ?
C46 C47 1.504(9) . ?
C46 C46 1.539(10) 2_665 ?
C47 C48 1.499(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 Ir C37 81.82(14) . . ?
C22 Ir N3 80.06(13) . . ?
C37 Ir N3 93.84(13) . . ?
C22 Ir N6 91.74(13) . . ?
C37 Ir N6 79.80(13) . . ?
N3 Ir N6 170.32(11) . . ?
C22 Ir N1 98.01(12) . . ?
C37 Ir N1 174.81(12) . . ?
N3 Ir N1 91.23(11) . . ?
N6 Ir N1 95.03(11) . . ?
C22 Ir N2 172.16(12) . . ?
C37 Ir N2 105.39(13) . . ?
N3 Ir N2 96.18(11) . . ?
N6 Ir N2 92.57(11) . . ?
N1 Ir N2 75.10(11) . . ?
C23 O1 C29 116.8(3) . . ?
C24 O2 C30 116.7(3) . . ?
C38 O3 C44 117.6(4) . . ?
C39 O4 C45 116.3(3) . . ?
C5 N1 C1 117.5(3) . . ?
C5 N1 Ir 118.2(2) . . ?
C1 N1 Ir 124.1(2) . . ?
C6 N2 C9 106.1(3) . . ?
C6 N2 Ir 116.0(2) . . ?
C9 N2 Ir 137.9(2) . . ?
C16 N3 C20 118.0(3) . . ?
C16 N3 Ir 125.4(3) . . ?
C20 N3 Ir 116.5(2) . . ?
C23 N4 C24 114.7(3) . . ?
C24 N5 C22 115.9(3) . . ?
C31 N6 C35 117.9(3) . . ?
C31 N6 Ir 125.0(2) . . ?
C35 N6 Ir 116.1(2) . . ?
C39 N7 C38 114.7(3) . . ?
C39 N8 C37 115.2(3) . . ?
N1 C1 C2 123.0(4) . . ?
C1 C2 C3 120.7(4) . . ?
C2 C3 C4 116.1(4) . . ?
C2 C3 C10 124.0(17) . . ?
C4 C3 C10 119.8(16) . . ?
C2 C3 C10' 120(2) . . ?
C4 C3 C10' 123(2) . . ?
C10 C3 C10' 10(2) . . ?
C3 C4 C5 121.4(4) . . ?
N1 C5 C4 121.1(3) . . ?
N1 C5 C6 113.6(3) . . ?
C4 C5 C6 125.2(3) . . ?
N2 C6 C7 109.8(3) . . ?
N2 C6 C5 116.7(3) . . ?
C7 C6 C5 133.5(3) . . ?
C6 C7 C8 106.8(3) . . ?
C6 C7 C14 130.0(4) . . ?
C8 C7 C14 123.2(4) . . ?
C9 C8 C7 106.2(3) . . ?
C8 C9 N2 111.1(3) . . ?
C8 C9 C15 125.8(3) . . ?
N2 C9 C15 123.0(3) . . ?
C11 C10 C3 119(3) . . ?
C11 C10 C13 120(3) . . ?
C3 C10 C13 111(3) . . ?
C11 C10 C12 106(3) . . ?
C3 C10 C12 100.5(19) . . ?
C13 C10 C12 93.9(17) . . ?
C13' C10' C12' 127(4) . . ?
C13' C10' C3 115(4) . . ?
C12' C10' C3 112(3) . . ?
C13' C10' C11' 101(3) . . ?
C12' C10' C11' 96(2) . . ?
C3 C10' C11' 99(2) . . ?
F3 C14 F1 105.6(4) . . ?
F3 C14 F2 106.0(4) . . ?
F1 C14 F2 105.2(4) . . ?
F3 C14 C7 112.3(4) . . ?
F1 C14 C7 114.0(4) . . ?
F2 C14 C7 113.0(4) . . ?
F5 C15 F6 106.6(4) . . ?
F5 C15 F4 105.8(4) . . ?
F6 C15 F4 105.4(3) . . ?
F5 C15 C9 110.9(3) . . ?
F6 C15 C9 113.9(4) . . ?
F4 C15 C9 113.6(4) . . ?
N3 C16 C17 122.4(4) . . ?
C16 C17 C18 120.6(4) . . ?
C19 C18 C17 115.9(4) . . ?
C19 C18 C25 122.3(4) . . ?
C17 C18 C25 121.8(4) . . ?
C18 C19 C20 122.5(4) . . ?
N3 C20 C19 120.6(3) . . ?
N3 C20 C21 112.5(3) . . ?
C19 C20 C21 126.9(3) . . ?
C22 C21 C23 116.5(3) . . ?
C22 C21 C20 115.3(3) . . ?
C23 C21 C20 128.2(3) . . ?
N5 C22 C21 120.7(3) . . ?
N5 C22 Ir 123.6(3) . . ?
C21 C22 Ir 115.6(3) . . ?
N4 C23 O1 118.3(3) . . ?
N4 C23 C21 123.3(3) . . ?
O1 C23 C21 118.3(3) . . ?
N5 C24 N4 128.8(3) . . ?
N5 C24 O2 118.7(3) . . ?
N4 C24 O2 112.5(3) . . ?
C26' C25 C27 85.2(13) . . ?
C26' C25 C28 116.2(16) . . ?
C27 C25 C28 116.4(6) . . ?
C26' C25 C18 110.8(19) . . ?
C27 C25 C18 114.2(6) . . ?
C28 C25 C18 111.6(4) . . ?
C26' C25 C26 20.1(18) . . ?
C27 C25 C26 104.7(11) . . ?
C28 C25 C26 102.0(11) . . ?
C18 C25 C26 106.2(13) . . ?
C26' C25 C27' 114.6(14) . . ?
C27 C25 C27' 29.9(7) . . ?
C28 C25 C27' 96.4(7) . . ?
C18 C25 C27' 106.1(6) . . ?
C26 C25 C27' 133.2(12) . . ?
N6 C31 C32 123.2(4) . . ?
C31 C32 C33 120.2(4) . . ?
C34 C33 C32 116.9(4) . . ?
C34 C33 C40' 118.8(13) . . ?
C32 C33 C40' 124.1(13) . . ?
C34 C33 C40 126.1(10) . . ?
C32 C33 C40 116.4(10) . . ?
C40' C33 C40 14.0(16) . . ?
C33 C34 C35 121.1(4) . . ?
N6 C35 C34 120.6(4) . . ?
N6 C35 C36 112.8(3) . . ?
C34 C35 C36 126.5(3) . . ?
C38 C36 C37 117.2(3) . . ?
C38 C36 C35 127.3(3) . . ?
C37 C36 C35 115.5(3) . . ?
N8 C37 C36 120.9(3) . . ?
N8 C37 Ir 123.8(3) . . ?
C36 C37 Ir 115.2(3) . . ?
N7 C38 O3 118.5(3) . . ?
N7 C38 C36 122.6(4) . . ?
O3 C38 C36 118.8(4) . . ?
N7 C39 N8 129.2(4) . . ?
N7 C39 O4 112.9(3) . . ?
N8 C39 O4 117.9(4) . . ?
C41 C40 C43 111(2) . . ?
C41 C40 C33 114.2(19) . . ?
C43 C40 C33 109.8(18) . . ?
C41 C40 C42 112(2) . . ?
C43 C40 C42 106.0(16) . . ?
C33 C40 C42 102.9(17) . . ?
C42' C40' C43' 117(3) . . ?
C42' C40' C33 113(3) . . ?
C43' C40' C33 116(2) . . ?
C42' C40' C41' 99(2) . . ?
C43' C40' C41' 108(2) . . ?
C33 C40' C41' 102(2) . . ?
C47 C46 C46 87.5(11) . 2_665 ?
C48 C47 C46 100.9(12) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.502
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.136
####################################################################### 
# 
# 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_complex
_audit_block_doi                 10.5517/cc13zx44
_database_code_depnum_ccdc_archive 'CCDC 1042596'
_audit_update_record             
;
2015-06-15 deposited with the CCDC.
2015-07-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H49 F3 Ir N9 O4'
_chemical_formula_weight         1005.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.2000(8)
_cell_length_b                   15.4108(8)
_cell_length_c                   16.1956(8)
_cell_angle_alpha                63.7115(9)
_cell_angle_beta                 64.9839(10)
_cell_angle_gamma                81.0448(10)
_cell_volume                     3079.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    8129
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      26.36

_exptl_crystal_description       block
_exptl_crystal_colour            light-yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1012
_exptl_absorpt_coefficient_mu    2.213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5564
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_process_details   'SADABS (BRUKER, 2001)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39783
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         27.50
_reflns_number_total             14052
_reflns_number_gt                12679
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
 The distance restraints (DFIX; Sheldrick, 2008) are used for the 
 disordered t-Butyl and -CF3 groups. The isotropic restraints (ISOR; 
 Sheldrick, 2008) are applied for the atoms of C13, C14, C15, C28, C29, 
 C30, C41, C42, C43, F1, F2 and F3.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0433P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14052
_refine_ls_number_parameters     578
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0741
_refine_ls_wR_factor_gt          0.0727
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir 0.627641(6) 0.807281(6) 0.737469(6) 0.03287(4) Uani 1 1 d . . .
N1 N 0.76473(16) 0.82930(15) 0.62815(17) 0.0375(5) Uani 1 1 d . . .
N2 N 0.58326(16) 0.60301(15) 0.80027(17) 0.0397(5) Uani 1 1 d . . .
N3 N 0.69206(19) 0.50073(17) 0.7299(2) 0.0528(6) Uani 1 1 d . . .
N4 N 0.48530(16) 0.77140(15) 0.83322(16) 0.0363(5) Uani 1 1 d . . .
N5 N 0.61957(17) 0.87569(16) 0.53877(16) 0.0408(5) Uani 1 1 d . . .
N6 N 0.4743(2) 0.8801(2) 0.51508(19) 0.0525(6) Uani 1 1 d . . .
N7 N 0.61226(16) 0.94775(15) 0.74013(15) 0.0348(4) Uani 1 1 d . . .
N8 N 0.68179(15) 0.79099(15) 0.84427(16) 0.0369(5) Uani 1 1 d . . .
N9 N 0.72206(17) 0.71772(17) 0.89946(19) 0.0472(6) Uani 1 1 d . . .
O1 O 0.54309(15) 0.44655(13) 0.84524(16) 0.0535(5) Uani 1 1 d . . .
O2 O 0.84367(17) 0.55851(15) 0.6070(2) 0.0720(7) Uani 1 1 d . . .
O3 O 0.32914(16) 0.82792(19) 0.64943(17) 0.0643(6) Uani 1 1 d . . .
O4 O 0.61584(18) 0.92986(19) 0.38359(16) 0.0650(6) Uani 1 1 d . . .
C1 C 0.65019(19) 0.67752(17) 0.7384(2) 0.0354(5) Uani 1 1 d . . .
C2 C 0.6082(2) 0.52147(18) 0.7900(2) 0.0448(6) Uani 1 1 d . . .
C3 C 0.7573(2) 0.5742(2) 0.6696(2) 0.0495(7) Uani 1 1 d . . .
C4 C 0.7394(2) 0.66629(18) 0.6693(2) 0.0419(6) Uani 1 1 d . . .
C5 C 0.8017(2) 0.75388(19) 0.6033(2) 0.0421(6) Uani 1 1 d . . .
C6 C 0.8877(2) 0.7663(2) 0.5190(3) 0.0540(8) Uani 1 1 d . . .
H6 H 0.9128 0.7128 0.5027 0.065 Uiso 1 1 calc R . .
C7 C 0.9372(2) 0.8560(2) 0.4583(2) 0.0579(8) Uani 1 1 d . A .
C8 C 0.8981(2) 0.9304(2) 0.4884(2) 0.0520(7) Uani 1 1 d . . .
H8 H 0.9306 0.9923 0.4508 0.062 Uiso 1 1 calc R . .
C9 C 0.8140(2) 0.91524(19) 0.5711(2) 0.0431(6) Uani 1 1 d . . .
H9 H 0.7890 0.9676 0.5894 0.052 Uiso 1 1 calc R . .
C10 C 0.4499(2) 0.4632(2) 0.9118(3) 0.0623(9) Uani 1 1 d . . .
H10A H 0.4082 0.4043 0.9484 0.094 Uiso 1 1 calc R . .
H10B H 0.4196 0.5166 0.8725 0.094 Uiso 1 1 calc R . .
H10C H 0.4586 0.4799 0.9597 0.094 Uiso 1 1 calc R . .
C11 C 0.8587(3) 0.4632(3) 0.6097(4) 0.0988(17) Uani 1 1 d . . .
H11A H 0.9240 0.4609 0.5612 0.148 Uiso 1 1 calc R . .
H11B H 0.8103 0.4475 0.5926 0.148 Uiso 1 1 calc R . .
H11C H 0.8518 0.4160 0.6773 0.148 Uiso 1 1 calc R . .
C12 C 1.0278(3) 0.8732(3) 0.3635(3) 0.0869(14) Uani 1 1 d D . .
C13 C 1.0618(8) 0.7807(6) 0.3486(8) 0.083(3) Uani 0.631(3) 1 d PDU A 1
H13A H 1.0210 0.7650 0.3233 0.124 Uiso 0.631(3) 1 calc PR A 1
H13B H 1.0568 0.7273 0.4129 0.124 Uiso 0.631(3) 1 calc PR A 1
H13C H 1.1296 0.7903 0.3000 0.124 Uiso 0.631(3) 1 calc PR A 1
C14 C 1.0009(6) 0.9491(6) 0.2719(5) 0.103(2) Uani 0.631(3) 1 d PDU A 1
H14A H 0.9447 0.9236 0.2736 0.155 Uiso 0.631(3) 1 calc PR A 1
H14B H 1.0564 0.9594 0.2083 0.155 Uiso 0.631(3) 1 calc PR A 1
H14C H 0.9851 1.0108 0.2778 0.155 Uiso 0.631(3) 1 calc PR A 1
C15 C 1.1089(6) 0.9220(7) 0.3583(8) 0.106(3) Uani 0.631(3) 1 d PDU A 1
H15A H 1.1184 0.9890 0.3072 0.159 Uiso 0.631(3) 1 calc PR A 1
H15B H 1.1687 0.8872 0.3405 0.159 Uiso 0.631(3) 1 calc PR A 1
H15C H 1.0927 0.9216 0.4238 0.159 Uiso 0.631(3) 1 calc PR A 1
C13' C 1.0407(16) 0.8006(12) 0.3196(15) 0.083(3) Uani 0.369(3) 1 d PD A 2
H13D H 0.9886 0.8068 0.2969 0.124 Uiso 0.369(3) 1 calc PR A 2
H13E H 1.0380 0.7348 0.3711 0.124 Uiso 0.369(3) 1 calc PR A 2
H13F H 1.1037 0.8133 0.2625 0.124 Uiso 0.369(3) 1 calc PR A 2
C14' C 1.0520(12) 0.9777(7) 0.2901(9) 0.103(2) Uani 0.369(3) 1 d PD A 2
H14D H 1.0080 0.9998 0.2553 0.155 Uiso 0.369(3) 1 calc PR A 2
H14E H 1.1192 0.9843 0.2408 0.155 Uiso 0.369(3) 1 calc PR A 2
H14F H 1.0448 1.0170 0.3262 0.155 Uiso 0.369(3) 1 calc PR A 2
C15' C 1.1112(9) 0.8703(11) 0.3986(12) 0.106(3) Uani 0.369(3) 1 d PD A 2
H15D H 1.1054 0.8091 0.4573 0.159 Uiso 0.369(3) 1 calc PR A 2
H15E H 1.1054 0.9246 0.4164 0.159 Uiso 0.369(3) 1 calc PR A 2
H15F H 1.1746 0.8753 0.3439 0.159 Uiso 0.369(3) 1 calc PR A 2
C16 C 0.56911(19) 0.83846(17) 0.6394(2) 0.0360(5) Uani 1 1 d . . .
C17 C 0.5696(2) 0.8926(2) 0.4846(2) 0.0475(7) Uani 1 1 d . . .
C18 C 0.4251(2) 0.8434(2) 0.6139(2) 0.0492(7) Uani 1 1 d . . .
C19 C 0.4684(2) 0.82053(19) 0.6808(2) 0.0404(6) Uani 1 1 d . . .
C20 C 0.42257(19) 0.77853(19) 0.7910(2) 0.0403(6) Uani 1 1 d . . .
C21 C 0.3271(2) 0.7441(2) 0.8510(2) 0.0501(7) Uani 1 1 d . . .
H21 H 0.2841 0.7501 0.8201 0.060 Uiso 1 1 calc R . .
C22 C 0.2928(2) 0.7011(2) 0.9552(2) 0.0538(7) Uani 1 1 d . A .
C23 C 0.3585(2) 0.6953(2) 0.9953(2) 0.0521(7) Uani 1 1 d . . .
H23 H 0.3385 0.6667 1.0662 0.063 Uiso 1 1 calc R . .
C24 C 0.4522(2) 0.7301(2) 0.9343(2) 0.0438(6) Uani 1 1 d . . .
H24 H 0.4957 0.7251 0.9644 0.053 Uiso 1 1 calc R . .
C25 C 0.7196(3) 0.9450(3) 0.3423(3) 0.0787(11) Uani 1 1 d . . .
H25A H 0.7450 0.9719 0.2689 0.118 Uiso 1 1 calc R . .
H25B H 0.7494 0.8830 0.3677 0.118 Uiso 1 1 calc R . .
H25C H 0.7349 0.9902 0.3623 0.118 Uiso 1 1 calc R . .
C26 C 0.2863(3) 0.8553(4) 0.5772(3) 0.0908(15) Uani 1 1 d . . .
H26A H 0.2162 0.8403 0.6127 0.136 Uiso 1 1 calc R . .
H26B H 0.3157 0.8193 0.5356 0.136 Uiso 1 1 calc R . .
H26C H 0.2979 0.9250 0.5342 0.136 Uiso 1 1 calc R . .
C27 C 0.1898(3) 0.6585(3) 1.0225(3) 0.0755(11) Uani 1 1 d D . .
C28 C 0.1960(12) 0.5510(6) 1.0916(10) 0.112(4) Uani 0.631(3) 1 d PDU A 1
H28A H 0.2256 0.5143 1.0508 0.169 Uiso 0.631(3) 1 calc PR A 1
H28B H 0.1305 0.5238 1.1402 0.169 Uiso 0.631(3) 1 calc PR A 1
H28C H 0.2357 0.5469 1.1275 0.169 Uiso 0.631(3) 1 calc PR A 1
C29 C 0.1305(6) 0.6596(8) 0.9662(7) 0.108(3) Uani 0.631(3) 1 d PDU A 1
H29A H 0.1662 0.6282 0.9211 0.161 Uiso 0.631(3) 1 calc PR A 1
H29B H 0.1190 0.7267 0.9269 0.161 Uiso 0.631(3) 1 calc PR A 1
H29C H 0.0681 0.6246 1.0145 0.161 Uiso 0.631(3) 1 calc PR A 1
C30 C 0.1417(8) 0.7106(7) 1.0928(7) 0.098(3) Uani 0.631(3) 1 d PDU A 1
H30A H 0.1370 0.7795 1.0526 0.147 Uiso 0.631(3) 1 calc PR A 1
H30B H 0.1811 0.7033 1.1301 0.147 Uiso 0.631(3) 1 calc PR A 1
H30C H 0.0764 0.6819 1.1402 0.147 Uiso 0.631(3) 1 calc PR A 1
C28' C 0.193(2) 0.5483(8) 1.056(2) 0.112(4) Uani 0.369(3) 1 d PD A 2
H28D H 0.2256 0.5344 0.9964 0.169 Uiso 0.369(3) 1 calc PR A 2
H28E H 0.1270 0.5199 1.0932 0.169 Uiso 0.369(3) 1 calc PR A 2
H28F H 0.2296 0.5202 1.0988 0.169 Uiso 0.369(3) 1 calc PR A 2
C29' C 0.1221(10) 0.7192(11) 0.9696(12) 0.108(3) Uani 0.369(3) 1 d PD A 2
H29D H 0.1334 0.7049 0.9128 0.161 Uiso 0.369(3) 1 calc PR A 2
H29E H 0.1360 0.7883 0.9452 0.161 Uiso 0.369(3) 1 calc PR A 2
H29F H 0.0542 0.7029 1.0174 0.161 Uiso 0.369(3) 1 calc PR A 2
C30' C 0.1537(15) 0.6699(14) 1.1210(10) 0.098(3) Uani 0.369(3) 1 d PD A 2
H30D H 0.1805 0.6193 1.1664 0.147 Uiso 0.369(3) 1 calc PR A 2
H30E H 0.0826 0.6639 1.1528 0.147 Uiso 0.369(3) 1 calc PR A 2
H30F H 0.1750 0.7337 1.1068 0.147 Uiso 0.369(3) 1 calc PR A 2
C31 C 0.5730(2) 1.02442(18) 0.6874(2) 0.0420(6) Uani 1 1 d . . .
H31 H 0.5512 1.0183 0.6432 0.050 Uiso 1 1 calc R . .
C32 C 0.5630(2) 1.1110(2) 0.6943(2) 0.0478(7) Uani 1 1 d . . .
H32 H 0.5357 1.1634 0.6544 0.057 Uiso 1 1 calc R . .
C33 C 0.5926(2) 1.1231(2) 0.7595(2) 0.0444(6) Uani 1 1 d . A .
C34 C 0.6321(2) 1.04334(19) 0.8147(2) 0.0407(6) Uani 1 1 d . . .
H34 H 0.6529 1.0474 0.8606 0.049 Uiso 1 1 calc R . .
C35 C 0.64170(18) 0.95769(18) 0.80366(18) 0.0350(5) Uani 1 1 d . . .
C36 C 0.68307(19) 0.87110(18) 0.85820(19) 0.0380(5) Uani 1 1 d . . .
C37 C 0.7264(2) 0.8507(2) 0.9241(2) 0.0498(7) Uani 1 1 d . . .
H37 H 0.7381 0.8925 0.9477 0.060 Uiso 1 1 calc R . .
C38 C 0.7486(2) 0.7545(2) 0.9474(3) 0.0531(7) Uani 1 1 d . A .
C39 C 0.7951(3) 0.6927(3) 1.0166(4) 0.0859(13) Uani 1 1 d D . .
C40 C 0.5812(3) 1.2189(2) 0.7689(3) 0.0583(8) Uani 1 1 d D . .
C41 C 0.6183(7) 1.2170(5) 0.8433(7) 0.098(2) Uani 0.631(3) 1 d PDU A 1
H41A H 0.5812 1.1674 0.9102 0.147 Uiso 0.631(3) 1 calc PR A 1
H41B H 0.6103 1.2805 0.8452 0.147 Uiso 0.631(3) 1 calc PR A 1
H41C H 0.6872 1.2019 0.8223 0.147 Uiso 0.631(3) 1 calc PR A 1
C42 C 0.6391(6) 1.2985(4) 0.6628(5) 0.094(2) Uani 0.631(3) 1 d PDU A 1
H42A H 0.6721 1.2687 0.6157 0.141 Uiso 0.631(3) 1 calc PR A 1
H42B H 0.6875 1.3307 0.6662 0.141 Uiso 0.631(3) 1 calc PR A 1
H42C H 0.5944 1.3463 0.6398 0.141 Uiso 0.631(3) 1 calc PR A 1
C43 C 0.4760(5) 1.2471(5) 0.7951(7) 0.0929(19) Uani 0.631(3) 1 d PDU A 1
H43A H 0.4354 1.1993 0.8616 0.139 Uiso 0.631(3) 1 calc PR A 1
H43B H 0.4548 1.2490 0.7449 0.139 Uiso 0.631(3) 1 calc PR A 1
H43C H 0.4698 1.3111 0.7956 0.139 Uiso 0.631(3) 1 calc PR A 1
C41' C 0.6730(8) 1.2432(10) 0.7724(13) 0.098(2) Uani 0.369(3) 1 d PD A 2
H41D H 0.6716 1.2052 0.8401 0.147 Uiso 0.369(3) 1 calc PR A 2
H41E H 0.6758 1.3124 0.7556 0.147 Uiso 0.369(3) 1 calc PR A 2
H41F H 0.7303 1.2275 0.7239 0.147 Uiso 0.369(3) 1 calc PR A 2
C42' C 0.5427(10) 1.2991(6) 0.6982(10) 0.094(2) Uani 0.369(3) 1 d PD A 2
H42D H 0.4715 1.2962 0.7296 0.141 Uiso 0.369(3) 1 calc PR A 2
H42E H 0.5643 1.2914 0.6357 0.141 Uiso 0.369(3) 1 calc PR A 2
H42F H 0.5671 1.3618 0.6834 0.141 Uiso 0.369(3) 1 calc PR A 2
C43' C 0.5089(9) 1.1966(8) 0.8795(7) 0.0929(19) Uani 0.369(3) 1 d PD A 2
H43D H 0.4922 1.1270 0.9167 0.139 Uiso 0.369(3) 1 calc PR A 2
H43E H 0.4498 1.2327 0.8796 0.139 Uiso 0.369(3) 1 calc PR A 2
H43F H 0.5394 1.2160 0.9116 0.139 Uiso 0.369(3) 1 calc PR A 2
F1 F 0.8615(5) 0.6370(5) 0.9846(5) 0.140(2) Uani 0.631(3) 1 d PDU A 1
F2 F 0.8459(6) 0.7404(4) 1.0330(7) 0.152(3) Uani 0.631(3) 1 d PDU A 1
F3 F 0.7348(4) 0.6334(5) 1.1047(4) 0.134(2) Uani 0.631(3) 1 d PDU A 1
F1' F 0.7845(9) 0.5992(6) 1.0436(10) 0.140(2) Uani 0.369(3) 1 d PD A 2
F2' F 0.8918(7) 0.7145(10) 0.9708(8) 0.152(3) Uani 0.369(3) 1 d PD A 2
F3' F 0.7645(7) 0.7116(8) 1.0975(6) 0.134(2) Uani 0.369(3) 1 d PD 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 C1 1.970(2) . ?
Ir C16 1.982(3) . ?
Ir N1 2.039(2) . ?
Ir N4 2.041(2) . ?
Ir N8 2.118(2) . ?
Ir N7 2.159(2) . ?
N1 C9 1.345(3) . ?
N1 C5 1.360(3) . ?
N2 C2 1.317(3) . ?
N2 C1 1.356(3) . ?
N3 C3 1.331(4) . ?
N3 C2 1.332(4) . ?
N4 C24 1.349(3) . ?
N4 C20 1.357(3) . ?
N5 C17 1.308(4) . ?
N5 C16 1.352(3) . ?
N6 C18 1.326(4) . ?
N6 C17 1.333(4) . ?
N7 C31 1.341(3) . ?
N7 C35 1.354(3) . ?
N8 N9 1.342(3) . ?
N8 C36 1.354(3) . ?
N9 C38 1.346(4) . ?
O1 C2 1.343(3) . ?
O1 C10 1.440(4) . ?
O2 C3 1.343(3) . ?
O2 C11 1.434(4) . ?
O3 C18 1.339(4) . ?
O3 C26 1.447(4) . ?
O4 C17 1.350(3) . ?
O4 C25 1.439(4) . ?
C1 C4 1.392(4) . ?
C3 C4 1.400(4) . ?
C4 C5 1.458(4) . ?
C5 C6 1.395(4) . ?
C6 C7 1.393(4) . ?
C7 C8 1.394(4) . ?
C7 C12 1.512(4) . ?
C8 C9 1.361(4) . ?
C12 C15 1.495(7) . ?
C12 C14' 1.504(9) . ?
C12 C13' 1.522(9) . ?
C12 C13 1.526(7) . ?
C12 C15' 1.583(10) . ?
C12 C14 1.601(7) . ?
C16 C19 1.404(4) . ?
C18 C19 1.387(4) . ?
C19 C20 1.468(4) . ?
C20 C21 1.386(4) . ?
C21 C22 1.390(4) . ?
C22 C23 1.378(5) . ?
C22 C27 1.520(4) . ?
C23 C24 1.368(4) . ?
C27 C29 1.523(7) . ?
C27 C30' 1.535(10) . ?
C27 C28' 1.538(10) . ?
C27 C30 1.548(7) . ?
C27 C29' 1.550(9) . ?
C27 C28 1.551(8) . ?
C31 C32 1.367(4) . ?
C32 C33 1.398(4) . ?
C33 C34 1.386(4) . ?
C33 C40 1.526(4) . ?
C34 C35 1.386(3) . ?
C35 C36 1.456(3) . ?
C36 C37 1.380(4) . ?
C37 C38 1.383(4) . ?
C38 C39 1.476(5) . ?
C39 F1 1.305(6) . ?
C39 F3 1.308(6) . ?
C39 F2 1.315(6) . ?
C39 F1' 1.321(8) . ?
C39 F3' 1.342(8) . ?
C39 F2' 1.355(9) . ?
C40 C42' 1.506(8) . ?
C40 C43 1.516(6) . ?
C40 C41 1.518(6) . ?
C40 C41' 1.529(9) . ?
C40 C42 1.555(6) . ?
C40 C43' 1.564(8) . ?

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
C1 Ir C16 87.28(10) . . ?
C1 Ir N1 79.89(10) . . ?
C16 Ir N1 91.69(10) . . ?
C1 Ir N4 91.92(10) . . ?
C16 Ir N4 80.04(10) . . ?
N1 Ir N4 168.68(8) . . ?
C1 Ir N8 100.16(9) . . ?
C16 Ir N8 172.34(8) . . ?
N1 Ir N8 91.40(9) . . ?
N4 Ir N8 97.77(8) . . ?
C1 Ir N7 175.48(9) . . ?
C16 Ir N7 96.84(9) . . ?
N1 Ir N7 98.05(8) . . ?
N4 Ir N7 90.65(8) . . ?
N8 Ir N7 75.79(8) . . ?
C9 N1 C5 118.6(2) . . ?
C9 N1 Ir 124.72(18) . . ?
C5 N1 Ir 116.04(17) . . ?
C2 N2 C1 115.9(2) . . ?
C3 N3 C2 114.8(2) . . ?
C24 N4 C20 118.3(2) . . ?
C24 N4 Ir 124.78(19) . . ?
C20 N4 Ir 116.37(17) . . ?
C17 N5 C16 116.5(2) . . ?
C18 N6 C17 114.6(3) . . ?
C31 N7 C35 117.4(2) . . ?
C31 N7 Ir 125.84(17) . . ?
C35 N7 Ir 116.68(16) . . ?
N9 N8 C36 110.1(2) . . ?
N9 N8 Ir 133.55(18) . . ?
C36 N8 Ir 116.22(16) . . ?
N8 N9 C38 105.2(2) . . ?
C2 O1 C10 116.0(2) . . ?
C3 O2 C11 117.3(2) . . ?
C18 O3 C26 117.6(3) . . ?
C17 O4 C25 116.7(3) . . ?
N2 C1 C4 120.9(2) . . ?
N2 C1 Ir 123.17(19) . . ?
C4 C1 Ir 115.94(18) . . ?
N2 C2 N3 128.8(3) . . ?
N2 C2 O1 118.8(3) . . ?
N3 C2 O1 112.4(2) . . ?
N3 C3 O2 118.0(2) . . ?
N3 C3 C4 122.8(3) . . ?
O2 C3 C4 119.2(3) . . ?
C1 C4 C3 116.8(2) . . ?
C1 C4 C5 115.0(2) . . ?
C3 C4 C5 128.2(3) . . ?
N1 C5 C6 120.6(2) . . ?
N1 C5 C4 112.7(2) . . ?
C6 C5 C4 126.6(2) . . ?
C7 C6 C5 120.8(3) . . ?
C6 C7 C8 116.5(3) . . ?
C6 C7 C12 122.2(3) . . ?
C8 C7 C12 121.3(3) . . ?
C9 C8 C7 120.7(3) . . ?
N1 C9 C8 122.8(3) . . ?
C15 C12 C14' 62.8(7) . . ?
C15 C12 C7 112.6(5) . . ?
C14' C12 C7 114.8(6) . . ?
C15 C12 C13' 124.9(10) . . ?
C14' C12 C13' 116.6(10) . . ?
C7 C12 C13' 114.9(9) . . ?
C15 C12 C13 110.4(6) . . ?
C14' C12 C13 130.4(7) . . ?
C7 C12 C13 112.6(5) . . ?
C13' C12 C13 23.6(10) . . ?
C15 C12 C15' 29.3(6) . . ?
C14' C12 C15' 92.1(9) . . ?
C7 C12 C15' 102.3(6) . . ?
C13' C12 C15' 112.7(10) . . ?
C13 C12 C15' 91.4(7) . . ?
C15 C12 C14 105.0(6) . . ?
C14' C12 C14 42.9(7) . . ?
C7 C12 C14 106.5(4) . . ?
C13' C12 C14 86.7(9) . . ?
C13 C12 C14 109.3(6) . . ?
C15' C12 C14 133.7(6) . . ?
N5 C16 C19 120.1(2) . . ?
N5 C16 Ir 124.3(2) . . ?
C19 C16 Ir 115.63(19) . . ?
N5 C17 N6 128.8(3) . . ?
N5 C17 O4 119.3(3) . . ?
N6 C17 O4 111.9(3) . . ?
N6 C18 O3 117.6(3) . . ?
N6 C18 C19 123.1(3) . . ?
O3 C18 C19 119.3(3) . . ?
C18 C19 C16 116.9(2) . . ?
C18 C19 C20 128.4(3) . . ?
C16 C19 C20 114.7(2) . . ?
N4 C20 C21 120.4(2) . . ?
N4 C20 C19 113.0(2) . . ?
C21 C20 C19 126.5(3) . . ?
C20 C21 C22 121.6(3) . . ?
C23 C22 C21 116.4(3) . . ?
C23 C22 C27 121.0(3) . . ?
C21 C22 C27 122.6(3) . . ?
C24 C23 C22 120.8(3) . . ?
N4 C24 C23 122.6(3) . . ?
C22 C27 C29 114.3(4) . . ?
C22 C27 C30' 110.3(9) . . ?
C29 C27 C30' 128.0(9) . . ?
C22 C27 C28' 107.9(12) . . ?
C29 C27 C28' 86.7(10) . . ?
C30' C27 C28' 104.0(13) . . ?
C22 C27 C30 107.5(5) . . ?
C29 C27 C30 113.7(6) . . ?
C30' C27 C30 24.2(8) . . ?
C28' C27 C30 125.9(12) . . ?
C22 C27 C29' 108.1(6) . . ?
C29 C27 C29' 35.2(7) . . ?
C30' C27 C29' 105.8(11) . . ?
C28' C27 C29' 120.5(12) . . ?
C30 C27 C29' 84.5(8) . . ?
C22 C27 C28 108.1(7) . . ?
C29 C27 C28 106.9(6) . . ?
C30' C27 C28 82.6(9) . . ?
C28' C27 C28 23.1(11) . . ?
C30 C27 C28 106.0(7) . . ?
C29' C27 C28 136.9(8) . . ?
N7 C31 C32 123.1(3) . . ?
C31 C32 C33 120.6(3) . . ?
C34 C33 C32 116.1(2) . . ?
C34 C33 C40 122.6(3) . . ?
C32 C33 C40 121.4(3) . . ?
C33 C34 C35 120.8(2) . . ?
N7 C35 C34 121.9(2) . . ?
N7 C35 C36 114.0(2) . . ?
C34 C35 C36 124.1(2) . . ?
N8 C36 C37 109.2(2) . . ?
N8 C36 C35 117.2(2) . . ?
C37 C36 C35 133.5(3) . . ?
C36 C37 C38 102.9(3) . . ?
N9 C38 C37 112.6(3) . . ?
N9 C38 C39 120.0(3) . . ?
C37 C38 C39 127.3(3) . . ?
F1 C39 F3 104.4(5) . . ?
F1 C39 F2 100.1(6) . . ?
F3 C39 F2 106.7(6) . . ?
F1 C39 F1' 53.4(6) . . ?
F3 C39 F1' 56.2(6) . . ?
F2 C39 F1' 131.9(6) . . ?
F1 C39 F3' 132.9(5) . . ?
F3 C39 F3' 58.3(5) . . ?
F2 C39 F3' 54.6(5) . . ?
F1' C39 F3' 110.8(8) . . ?
F1 C39 F2' 55.5(6) . . ?
F3 C39 F2' 136.4(6) . . ?
F2 C39 F2' 51.2(6) . . ?
F1' C39 F2' 107.0(8) . . ?
F3' C39 F2' 104.5(7) . . ?
F1 C39 C38 115.3(4) . . ?
F3 C39 C38 114.3(4) . . ?
F2 C39 C38 114.6(4) . . ?
F1' C39 C38 113.2(5) . . ?
F3' C39 C38 111.5(5) . . ?
F2' C39 C38 109.4(6) . . ?
C42' C40 C43 54.6(6) . . ?
C42' C40 C41 132.0(5) . . ?
C43 C40 C41 111.5(5) . . ?
C42' C40 C33 114.8(5) . . ?
C43 C40 C33 109.6(3) . . ?
C41 C40 C33 113.0(3) . . ?
C42' C40 C41' 116.7(8) . . ?
C43 C40 C41' 139.0(6) . . ?
C41 C40 C41' 39.4(6) . . ?
C33 C40 C41' 109.5(5) . . ?
C42' C40 C42 51.5(6) . . ?
C43 C40 C42 105.5(5) . . ?
C41 C40 C42 109.5(5) . . ?
C33 C40 C42 107.4(3) . . ?
C41' C40 C42 73.9(7) . . ?
C42' C40 C43' 109.1(8) . . ?
C43 C40 C43' 58.1(6) . . ?
C41 C40 C43' 60.1(6) . . ?
C33 C40 C43' 105.9(4) . . ?
C41' C40 C43' 99.1(8) . . ?
C42 C40 C43' 146.4(5) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.279
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.079

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.006 -0.007 0.006 1107 258 ' '
_platon_squeeze_details          ?
