# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 1879106'
loop_
_audit_author_name
_audit_author_address
'Thomas Teets'
;University of Houston
United States of America
;
_audit_update_record             
;
2018-11-14 deposited with the CCDC.	2019-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H30 F3 Ir N6'
_chemical_formula_weight         735.81

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

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

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

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

_cell_length_a                   14.228(5)
_cell_length_b                   15.407(6)
_cell_length_c                   16.166(6)
_cell_angle_alpha                86.526(4)
_cell_angle_beta                 65.199(4)
_cell_angle_gamma                85.672(4)
_cell_volume                     3206(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9925
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      27.39

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    4.210
_shelx_estimated_absorpt_T_min   0.242
_shelx_estimated_absorpt_T_max   0.703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4534
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36765
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.326
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             12993
_reflns_number_gt                8435
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1544P)²+125.7637P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12993
_refine_ls_number_parameters     745
_refine_ls_number_restraints     764
_refine_ls_R_factor_all          0.1509
_refine_ls_R_factor_gt           0.0977
_refine_ls_wR_factor_ref         0.3004
_refine_ls_wR_factor_gt          0.2345
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.64795(5) 0.00648(4) 0.71628(4) 0.0283(2) Uani 1 1 d . U . . .
Ir2 Ir 0.31286(5) 0.49392(4) 0.32009(4) 0.0294(2) Uani 1 1 d . U . . .
C1 C 0.7070(14) 0.1226(10) 0.7222(12) 0.033(3) Uani 1 1 d . U . . .
C2 C 0.8442(18) 0.2150(12) 0.7228(18) 0.057(5) Uani 1 1 d . U . . .
H2A H 0.8485 0.2602 0.6754 0.069 Uiso 1 1 calc R U . . .
H2B H 0.7914 0.2367 0.7816 0.069 Uiso 1 1 calc R U . . .
C3 C 0.940(3) 0.2074(17) 0.729(3) 0.092(8) Uani 1 1 d . U . . .
H3A H 0.9427 0.2600 0.7596 0.110 Uiso 1 1 calc R U . . .
H3B H 0.9930 0.2131 0.6651 0.110 Uiso 1 1 calc R U . . .
C4 C 0.976(2) 0.1369(17) 0.769(2) 0.077(7) Uani 1 1 d . U . . .
H4A H 0.9355 0.1368 0.8355 0.115 Uiso 1 1 calc R U . . .
H4B H 1.0492 0.1427 0.7550 0.115 Uiso 1 1 calc R U . . .
H4C H 0.9678 0.0822 0.7456 0.115 Uiso 1 1 calc R U . . .
C5 C 0.2932(15) 0.3785(11) 0.2753(13) 0.038(3) Uani 1 1 d . U . . .
C6 C 0.2597(19) 0.2849(12) 0.1699(15) 0.055(5) Uani 1 1 d . U . . .
H6A H 0.1957 0.2674 0.2222 0.066 Uiso 1 1 calc R U . . .
H6B H 0.3132 0.2369 0.1604 0.066 Uiso 1 1 calc R U . . .
C7 C 0.238(2) 0.2955(15) 0.0871(19) 0.074(6) Uani 1 1 d . U . . .
H7A H 0.3063 0.2978 0.0340 0.089 Uiso 1 1 calc R U . . .
H7B H 0.2075 0.2414 0.0827 0.089 Uiso 1 1 calc R U . . .
C8 C 0.175(3) 0.3649(18) 0.075(2) 0.092(9) Uani 1 1 d . U . . .
H8A H 0.1043 0.3602 0.1218 0.138 Uiso 1 1 calc R U . . .
H8B H 0.1760 0.3630 0.0146 0.138 Uiso 1 1 calc R U . . .
H8C H 0.2019 0.4200 0.0812 0.138 Uiso 1 1 calc R U . . .
C11 C 0.6152(13) -0.0441(10) 0.8427(10) 0.031(3) Uani 1 1 d . U . . .
C12 C 0.5888(15) -0.0890(13) 0.9879(13) 0.044(4) Uani 1 1 d . U . . .
H12 H 0.5953 -0.0939 1.0442 0.053 Uiso 1 1 calc R U . . .
C13 C 0.5300(15) -0.1369(11) 0.9630(12) 0.041(4) Uani 1 1 d . U . . .
H13 H 0.4864 -0.1816 0.9981 0.049 Uiso 1 1 calc R U . . .
C14 C 0.7096(16) 0.0320(13) 0.9199(14) 0.048(4) Uani 1 1 d . U . . .
H14A H 0.7800 0.0177 0.8745 0.072 Uiso 1 1 calc R U . . .
H14B H 0.7090 0.0292 0.9809 0.072 Uiso 1 1 calc R U . . .
H14C H 0.6870 0.0908 0.9069 0.072 Uiso 1 1 calc R U . . .
C21 C 0.5597(13) -0.1001(10) 0.7232(11) 0.030(3) Uani 1 1 d . U . . .
C22 C 0.5273(15) -0.1298(10) 0.6608(13) 0.039(4) Uani 1 1 d . U . . .
H22 H 0.5559 -0.1058 0.6003 0.047 Uiso 1 1 calc R U . . .
C23 C 0.4565(16) -0.1917(11) 0.6815(15) 0.046(4) Uani 1 1 d . U . . .
H23 H 0.4393 -0.2119 0.6355 0.055 Uiso 1 1 calc R U . . .
C24 C 0.4094(18) -0.2250(12) 0.7707(16) 0.052(4) Uani 1 1 d . U . . .
H24 H 0.3582 -0.2665 0.7855 0.063 Uiso 1 1 calc R U . . .
C25 C 0.4359(16) -0.1988(11) 0.8372(14) 0.045(4) Uani 1 1 d . U . . .
H25 H 0.4039 -0.2213 0.8981 0.055 Uiso 1 1 calc R U . . .
C26 C 0.5118(13) -0.1376(10) 0.8122(12) 0.032(3) Uani 1 1 d . U . . .
C31 C 0.6836(14) 0.0241(10) 0.5810(11) 0.033(3) Uani 1 1 d . U . . .
C32 C 0.6975(19) 0.0387(13) 0.4357(14) 0.051(4) Uani 1 1 d . U . . .
H32 H 0.6808 0.0531 0.3853 0.062 Uiso 1 1 calc R U . . .
C33 C 0.7866(18) -0.0017(12) 0.4329(13) 0.050(4) Uani 1 1 d . U . . .
H33 H 0.8447 -0.0205 0.3798 0.060 Uiso 1 1 calc R U . . .
C34 C 0.5266(16) 0.0934(12) 0.5610(14) 0.046(4) Uani 1 1 d . U . . .
H34A H 0.4788 0.0506 0.6007 0.069 Uiso 1 1 calc R U . . .
H34B H 0.5094 0.1096 0.5092 0.069 Uiso 1 1 calc R U . . .
H34C H 0.5203 0.1453 0.5955 0.069 Uiso 1 1 calc R U . . .
C41 C 0.7981(12) -0.0549(9) 0.6547(11) 0.027(2) Uani 1 1 d . U . . .
C42 C 0.8610(14) -0.0976(10) 0.6935(14) 0.040(3) Uani 1 1 d . U . . .
H42 H 0.8342 -0.1048 0.7580 0.048 Uiso 1 1 calc R U . . .
C43 C 0.9637(15) -0.1307(11) 0.6400(15) 0.045(4) Uani 1 1 d . U . . .
H43 H 1.0059 -0.1562 0.6685 0.054 Uiso 1 1 calc R U . . .
C44 C 1.0012(15) -0.1254(11) 0.5463(15) 0.047(4) Uani 1 1 d . U . . .
H44 H 1.0687 -0.1493 0.5101 0.056 Uiso 1 1 calc R U . . .
C45 C 0.9425(15) -0.0866(10) 0.5053(14) 0.043(4) Uani 1 1 d . U . . .
H45 H 0.9700 -0.0819 0.4407 0.052 Uiso 1 1 calc R U . . .
C46 C 0.8426(14) -0.0535(10) 0.5571(12) 0.035(3) Uani 1 1 d . U . . .
C51 C 0.5141(14) 0.0896(10) 0.7655(12) 0.034(3) Uani 1 1 d . U . . .
C52 C 0.4092(13) 0.0720(11) 0.7918(12) 0.037(3) Uani 1 1 d . U . . .
H52 H 0.3919 0.0145 0.7878 0.044 Uiso 1 1 calc R U . . .
C53 C 0.3301(16) 0.1378(13) 0.8236(13) 0.044(3) Uani 1 1 d . U . . .
C54 C 0.3526(16) 0.2227(12) 0.8336(13) 0.044(4) Uani 1 1 d . U . . .
H54 H 0.2986 0.2668 0.8565 0.053 Uiso 1 1 calc R U . . .
C55 C 0.4556(15) 0.2415(11) 0.8095(12) 0.039(3) Uani 1 1 d . U . . .
H55 H 0.4734 0.2985 0.8146 0.047 Uiso 1 1 calc R U . . .
C56 C 0.5313(14) 0.1740(10) 0.7776(11) 0.035(3) Uani 1 1 d . U . . .
C57 C 0.2217(17) 0.1164(15) 0.8482(16) 0.054(4) Uani 1 1 d . U . . .
C61 C 0.4747(13) 0.4767(10) 0.2618(12) 0.035(3) Uani 1 1 d . U . . .
C62 C 0.6482(17) 0.4615(14) 0.2100(16) 0.054(4) Uani 1 1 d . U . . .
H62 H 0.7148 0.4472 0.2090 0.065 Uiso 1 1 calc R U . . .
C63 C 0.6251(16) 0.5000(13) 0.1440(15) 0.052(4) Uani 1 1 d . U . . .
H63 H 0.6748 0.5184 0.0859 0.062 Uiso 1 1 calc R U . . .
C64 C 0.5369(17) 0.4119(14) 0.3732(15) 0.053(5) Uani 1 1 d . U . . .
H64A H 0.4974 0.4547 0.4194 0.079 Uiso 1 1 calc R U . . .
H64B H 0.6055 0.3996 0.3733 0.079 Uiso 1 1 calc R U . . .
H64C H 0.4999 0.3580 0.3871 0.079 Uiso 1 1 calc R U . . .
C71 C 0.3503(13) 0.5559(10) 0.1912(11) 0.032(3) Uani 1 1 d . U . . .
C72 C 0.2879(16) 0.5977(10) 0.1520(13) 0.042(3) Uani 1 1 d . U . . .
H72 H 0.2153 0.6034 0.1881 0.050 Uiso 1 1 calc R U . . .
C73 C 0.3268(18) 0.6323(12) 0.0611(14) 0.049(4) Uani 1 1 d . U . . .
H73 H 0.2812 0.6596 0.0369 0.059 Uiso 1 1 calc R U . . .
C74 C 0.4348(19) 0.6252(12) 0.0075(14) 0.054(4) Uani 1 1 d . U . . .
H74 H 0.4632 0.6458 -0.0542 0.065 Uiso 1 1 calc R U . . .
C75 C 0.4968(17) 0.5886(11) 0.0455(12) 0.046(4) Uani 1 1 d . U . . .
H75 H 0.5698 0.5868 0.0108 0.056 Uiso 1 1 calc R U . . .
C76 C 0.4573(15) 0.5530(10) 0.1345(12) 0.037(3) Uani 1 1 d . U . . .
C81 C 0.1640(13) 0.5425(10) 0.3775(12) 0.036(3) Uani 1 1 d . U . . .
C82 C -0.0065(15) 0.5889(12) 0.4287(13) 0.042(3) Uani 1 1 d . U . . .
H82 H -0.0765 0.5944 0.4359 0.051 Uiso 1 1 calc R U . . .
C83 C 0.0370(14) 0.6364(11) 0.4695(13) 0.042(3) Uani 1 1 d . U . . .
H83 H 0.0032 0.6802 0.5128 0.051 Uiso 1 1 calc R U . . .
C84 C 0.0527(16) 0.4662(13) 0.3188(14) 0.051(5) Uani 1 1 d . U . . .
H84A H 0.0976 0.4771 0.2543 0.076 Uiso 1 1 calc R U . . .
H84B H -0.0200 0.4714 0.3277 0.076 Uiso 1 1 calc R U . . .
H84C H 0.0689 0.4073 0.3375 0.076 Uiso 1 1 calc R U . . .
C91 C 0.3215(13) 0.6000(9) 0.3916(10) 0.030(3) Uani 1 1 d . U . . .
C92 C 0.4085(16) 0.6300(10) 0.4009(14) 0.041(4) Uani 1 1 d . U . . .
H92 H 0.4760 0.6064 0.3643 0.049 Uiso 1 1 calc R U . . .
C93 C 0.3965(17) 0.6930(11) 0.4624(15) 0.049(4) Uani 1 1 d . U . . .
H93 H 0.4561 0.7132 0.4659 0.058 Uiso 1 1 calc R U . . .
C94 C 0.2982(19) 0.7276(12) 0.5195(15) 0.052(4) Uani 1 1 d . U . . .
H94 H 0.2912 0.7694 0.5629 0.062 Uiso 1 1 calc R U . . .
C95 C 0.2114(17) 0.7007(11) 0.5126(14) 0.047(4) Uani 1 1 d . U . . .
H95 H 0.1441 0.7234 0.5509 0.056 Uiso 1 1 calc R U . . .
C96 C 0.2254(14) 0.6384(9) 0.4469(12) 0.034(3) Uani 1 1 d . U . . .
C101 C 0.2848(13) 0.4126(10) 0.4357(12) 0.034(3) Uani 1 1 d . U . . .
C102 C 0.2771(16) 0.4279(11) 0.5225(13) 0.042(4) Uani 1 1 d . U . . .
H102 H 0.2893 0.4844 0.5353 0.051 Uiso 1 1 calc R U . . .
C103 C 0.2522(15) 0.3629(13) 0.5911(13) 0.044(4) Uani 1 1 d . U . . .
C104 C 0.2376(15) 0.2785(12) 0.5741(14) 0.045(4) Uani 1 1 d . U . . .
H104 H 0.2227 0.2344 0.6208 0.055 Uiso 1 1 calc R U . . .
C105 C 0.2449(14) 0.2586(11) 0.4881(13) 0.041(4) Uani 1 1 d . U . . .
H105 H 0.2348 0.2015 0.4753 0.049 Uiso 1 1 calc R U . . .
C106 C 0.2673(13) 0.3256(10) 0.4221(12) 0.037(3) Uani 1 1 d . U . . .
C107 C 0.2422(18) 0.3835(13) 0.6819(15) 0.051(4) Uani 1 1 d . U . . .
N1 N 0.6378(12) -0.0317(9) 0.9162(10) 0.036(3) Uani 1 1 d . U . . .
N2 N 0.5467(11) -0.1071(9) 0.8749(10) 0.034(3) Uani 1 1 d . U . . .
N3 N 0.6351(13) 0.0550(9) 0.5268(10) 0.041(3) Uani 1 1 d . U . . .
N4 N 0.7774(12) -0.0106(9) 0.5226(10) 0.041(3) Uani 1 1 d . U . . .
N5 N 0.6348(12) 0.1909(9) 0.7557(10) 0.037(3) Uani 1 1 d . U . . .
H5A H 0.6526 0.2424 0.7629 0.044 Uiso 1 1 calc R U . . .
N6 N 0.8065(12) 0.1367(9) 0.7023(10) 0.039(3) Uani 1 1 d . U . . .
H6C H 0.8532 0.0952 0.6744 0.047 Uiso 1 1 calc R U . . .
N7 N 0.5491(13) 0.4472(10) 0.2824(12) 0.048(3) Uani 1 1 d . U . . .
N8 N 0.5134(13) 0.5098(8) 0.1734(10) 0.042(3) Uani 1 1 d . U . . .
N9 N 0.0700(11) 0.5309(9) 0.3747(11) 0.039(3) Uani 1 1 d . U . . .
N10 N 0.1410(12) 0.6084(9) 0.4356(10) 0.037(3) Uani 1 1 d . U . . .
N11 N 0.2701(12) 0.3102(8) 0.3365(10) 0.037(3) Uani 1 1 d . U . . .
H11A H 0.2577 0.2591 0.3231 0.045 Uiso 1 1 calc R U . . .
N12 N 0.2952(12) 0.3635(9) 0.1938(10) 0.038(3) Uani 1 1 d . U . . .
H12A H 0.3199 0.4040 0.1506 0.046 Uiso 1 1 calc R U . . .
F1 F 0.2079(12) 0.0863(14) 0.7789(13) 0.106(6) Uani 1 1 d . U . . .
F2 F 0.1905(12) 0.0551(11) 0.9133(13) 0.100(5) Uani 1 1 d . U . . .
F3 F 0.1517(11) 0.1811(10) 0.8783(13) 0.088(5) Uani 1 1 d . U . . .
F4 F 0.1924(17) 0.3268(11) 0.7469(10) 0.107(6) Uani 1 1 d . U . . .
F5 F 0.3324(13) 0.3888(13) 0.6865(12) 0.094(5) Uani 1 1 d . U . . .
F6 F 0.1897(14) 0.4613(10) 0.7100(10) 0.087(5) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C11 2.017(16) . ?
Ir1 C31 2.033(17) . ?
Ir1 C1 2.056(15) . ?
Ir1 C51 2.094(18) . ?
Ir1 C21 2.111(15) . ?
Ir1 C41 2.115(16) . ?
Ir2 C81 2.025(18) . ?
Ir2 C5 2.040(16) . ?
Ir2 C61 2.093(17) . ?
Ir2 C101 2.095(17) . ?
Ir2 C91 2.098(15) . ?
Ir2 C71 2.108(16) . ?
C1 N6 1.35(2) . ?
C1 N5 1.38(2) . ?
C2 C3 1.40(3) . ?
C2 N6 1.47(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.41(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 N12 1.34(2) . ?
C5 N11 1.36(2) . ?
C6 N12 1.48(2) . ?
C6 C7 1.49(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.40(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 N2 1.35(2) . ?
C11 N1 1.38(2) . ?
C12 C13 1.35(3) . ?
C12 N1 1.38(2) . ?
C12 H12 0.9500 . ?
C13 N2 1.40(2) . ?
C13 H13 0.9500 . ?
C14 N1 1.49(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C21 C22 1.38(2) . ?
C21 C26 1.42(2) . ?
C22 C23 1.36(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.39(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.37(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.40(2) . ?
C25 H25 0.9500 . ?
C26 N2 1.42(2) . ?
C31 N4 1.36(2) . ?
C31 N3 1.37(2) . ?
C32 C33 1.35(3) . ?
C32 N3 1.39(3) . ?
C32 H32 0.9500 . ?
C33 N4 1.40(2) . ?
C33 H33 0.9500 . ?
C34 N3 1.49(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C41 C42 1.40(2) . ?
C41 C46 1.43(2) . ?
C42 C43 1.42(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.38(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.35(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.39(3) . ?
C45 H45 0.9500 . ?
C46 N4 1.38(2) . ?
C51 C56 1.38(2) . ?
C51 C52 1.41(2) . ?
C52 C53 1.40(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.40(3) . ?
C53 C57 1.48(3) . ?
C54 C55 1.40(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.39(2) . ?
C55 H55 0.9500 . ?
C56 N5 1.40(2) . ?
C57 F3 1.31(3) . ?
C57 F2 1.32(3) . ?
C57 F1 1.33(3) . ?
C61 N7 1.28(2) . ?
C61 N8 1.38(2) . ?
C62 C63 1.34(3) . ?
C62 N7 1.43(3) . ?
C62 H62 0.9500 . ?
C63 N8 1.45(3) . ?
C63 H63 0.9500 . ?
C64 N7 1.48(3) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C71 C72 1.39(3) . ?
C71 C76 1.41(2) . ?
C72 C73 1.42(3) . ?
C72 H72 0.9500 . ?
C73 C74 1.41(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.35(3) . ?
C74 H74 0.9500 . ?
C75 C76 1.40(2) . ?
C75 H75 0.9500 . ?
C76 N8 1.33(2) . ?
C81 N10 1.35(2) . ?
C81 N9 1.38(2) . ?
C82 C83 1.35(3) . ?
C82 N9 1.38(2) . ?
C82 H82 0.9500 . ?
C83 N10 1.39(2) . ?
C83 H83 0.9500 . ?
C84 N9 1.49(2) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C91 C96 1.39(2) . ?
C91 C92 1.42(2) . ?
C92 C93 1.38(3) . ?
C92 H92 0.9500 . ?
C93 C94 1.40(3) . ?
C93 H93 0.9500 . ?
C94 C95 1.38(3) . ?
C94 H94 0.9500 . ?
C95 C96 1.42(2) . ?
C95 H95 0.9500 . ?
C96 N10 1.40(2) . ?
C101 C102 1.39(3) . ?
C101 C106 1.43(2) . ?
C102 C103 1.40(2) . ?
C102 H102 0.9500 . ?
C103 C104 1.39(3) . ?
C103 C107 1.47(3) . ?
C104 C105 1.40(3) . ?
C104 H104 0.9500 . ?
C105 C106 1.39(2) . ?
C105 H105 0.9500 . ?
C106 N11 1.40(2) . ?
C107 F4 1.31(2) . ?
C107 F5 1.32(3) . ?
C107 F6 1.36(3) . ?
N5 H5A 0.8800 . ?
N6 H6C 0.8800 . ?
N11 H11A 0.8800 . ?
N12 H12A 0.8800 . ?

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
C11 Ir1 C31 165.0(6) . . ?
C11 Ir1 C1 100.9(7) . . ?
C31 Ir1 C1 92.7(6) . . ?
C11 Ir1 C51 91.2(6) . . ?
C31 Ir1 C51 97.9(7) . . ?
C1 Ir1 C51 78.1(7) . . ?
C11 Ir1 C21 77.6(6) . . ?
C31 Ir1 C21 90.3(6) . . ?
C1 Ir1 C21 169.1(7) . . ?
C51 Ir1 C21 91.1(6) . . ?
C11 Ir1 C41 95.8(6) . . ?
C31 Ir1 C41 77.2(7) . . ?
C1 Ir1 C41 91.9(6) . . ?
C51 Ir1 C41 168.7(6) . . ?
C21 Ir1 C41 99.0(6) . . ?
C81 Ir2 C5 100.3(7) . . ?
C81 Ir2 C61 165.4(6) . . ?
C5 Ir2 C61 93.6(7) . . ?
C81 Ir2 C101 89.8(7) . . ?
C5 Ir2 C101 78.9(7) . . ?
C61 Ir2 C101 97.2(6) . . ?
C81 Ir2 C91 77.1(7) . . ?
C5 Ir2 C91 168.6(6) . . ?
C61 Ir2 C91 90.0(7) . . ?
C101 Ir2 C91 89.9(6) . . ?
C81 Ir2 C71 96.1(7) . . ?
C5 Ir2 C71 92.2(6) . . ?
C61 Ir2 C71 78.9(7) . . ?
C101 Ir2 C71 170.2(6) . . ?
C91 Ir2 C71 99.0(6) . . ?
N6 C1 N5 117.5(14) . . ?
N6 C1 Ir1 127.0(12) . . ?
N5 C1 Ir1 115.4(12) . . ?
C3 C2 N6 118(2) . . ?
C3 C2 H2A 107.9 . . ?
N6 C2 H2A 107.9 . . ?
C3 C2 H2B 107.9 . . ?
N6 C2 H2B 107.9 . . ?
H2A C2 H2B 107.2 . . ?
C2 C3 C4 126(3) . . ?
C2 C3 H3A 105.9 . . ?
C4 C3 H3A 105.9 . . ?
C2 C3 H3B 105.9 . . ?
C4 C3 H3B 105.9 . . ?
H3A C3 H3B 106.2 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N12 C5 N11 116.1(15) . . ?
N12 C5 Ir2 127.3(12) . . ?
N11 C5 Ir2 116.5(13) . . ?
N12 C6 C7 114.8(18) . . ?
N12 C6 H6A 108.6 . . ?
C7 C6 H6A 108.6 . . ?
N12 C6 H6B 108.6 . . ?
C7 C6 H6B 108.6 . . ?
H6A C6 H6B 107.5 . . ?
C8 C7 C6 122(3) . . ?
C8 C7 H7A 106.8 . . ?
C6 C7 H7A 106.8 . . ?
C8 C7 H7B 106.8 . . ?
C6 C7 H7B 106.8 . . ?
H7A C7 H7B 106.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C11 N1 102.4(13) . . ?
N2 C11 Ir1 118.2(12) . . ?
N1 C11 Ir1 139.4(12) . . ?
C13 C12 N1 107.0(16) . . ?
C13 C12 H12 126.5 . . ?
N1 C12 H12 126.5 . . ?
C12 C13 N2 105.6(15) . . ?
C12 C13 H13 127.2 . . ?
N2 C13 H13 127.2 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C22 C21 C26 114.8(15) . . ?
C22 C21 Ir1 131.2(12) . . ?
C26 C21 Ir1 113.0(12) . . ?
C23 C22 C21 123.5(18) . . ?
C23 C22 H22 118.3 . . ?
C21 C22 H22 118.3 . . ?
C22 C23 C24 119.6(18) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 121.0(17) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 117.5(18) . . ?
C24 C25 H25 121.2 . . ?
C26 C25 H25 121.2 . . ?
C25 C26 C21 123.5(17) . . ?
C25 C26 N2 122.4(16) . . ?
C21 C26 N2 114.1(14) . . ?
N4 C31 N3 105.2(15) . . ?
N4 C31 Ir1 116.4(12) . . ?
N3 C31 Ir1 137.9(14) . . ?
C33 C32 N3 106.6(18) . . ?
C33 C32 H32 126.7 . . ?
N3 C32 H32 126.7 . . ?
C32 C33 N4 107.4(18) . . ?
C32 C33 H33 126.3 . . ?
N4 C33 H33 126.3 . . ?
N3 C34 H34A 109.5 . . ?
N3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C42 C41 C46 114.4(15) . . ?
C42 C41 Ir1 130.7(13) . . ?
C46 C41 Ir1 114.8(12) . . ?
C41 C42 C43 122.4(18) . . ?
C41 C42 H42 118.8 . . ?
C43 C42 H42 118.8 . . ?
C44 C43 C42 119.2(19) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C45 C44 C43 120.6(19) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C44 C45 C46 120.5(19) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
N4 C46 C45 125.3(17) . . ?
N4 C46 C41 111.9(15) . . ?
C45 C46 C41 122.6(17) . . ?
C56 C51 C52 115.3(16) . . ?
C56 C51 Ir1 114.4(13) . . ?
C52 C51 Ir1 130.2(12) . . ?
C53 C52 C51 121.3(17) . . ?
C53 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
C52 C53 C54 120.7(18) . . ?
C52 C53 C57 119.1(18) . . ?
C54 C53 C57 120.2(19) . . ?
C55 C54 C53 119.1(18) . . ?
C55 C54 H54 120.4 . . ?
C53 C54 H54 120.4 . . ?
C56 C55 C54 117.9(16) . . ?
C56 C55 H55 121.1 . . ?
C54 C55 H55 121.1 . . ?
C51 C56 C55 125.7(17) . . ?
C51 C56 N5 115.6(15) . . ?
C55 C56 N5 118.8(15) . . ?
F3 C57 F2 105(2) . . ?
F3 C57 F1 104.8(19) . . ?
F2 C57 F1 105(2) . . ?
F3 C57 C53 115.7(19) . . ?
F2 C57 C53 112.1(17) . . ?
F1 C57 C53 113.1(19) . . ?
N7 C61 N8 110.2(16) . . ?
N7 C61 Ir2 140.5(14) . . ?
N8 C61 Ir2 109.3(12) . . ?
C63 C62 N7 103.5(19) . . ?
C63 C62 H62 128.2 . . ?
N7 C62 H62 128.2 . . ?
C62 C63 N8 110.6(18) . . ?
C62 C63 H63 124.7 . . ?
N8 C63 H63 124.7 . . ?
N7 C64 H64A 109.5 . . ?
N7 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N7 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C72 C71 C76 114.8(16) . . ?
C72 C71 Ir2 131.3(13) . . ?
C76 C71 Ir2 113.9(13) . . ?
C71 C72 C73 123.6(19) . . ?
C71 C72 H72 118.2 . . ?
C73 C72 H72 118.2 . . ?
C74 C73 C72 118(2) . . ?
C74 C73 H73 120.8 . . ?
C72 C73 H73 120.8 . . ?
C75 C74 C73 118.7(19) . . ?
C75 C74 H74 120.6 . . ?
C73 C74 H74 120.6 . . ?
C74 C75 C76 122(2) . . ?
C74 C75 H75 118.9 . . ?
C76 C75 H75 118.9 . . ?
N8 C76 C75 125.1(18) . . ?
N8 C76 C71 112.7(15) . . ?
C75 C76 C71 122.1(19) . . ?
N10 C81 N9 102.9(15) . . ?
N10 C81 Ir2 117.9(13) . . ?
N9 C81 Ir2 139.2(13) . . ?
C83 C82 N9 106.8(17) . . ?
C83 C82 H82 126.6 . . ?
N9 C82 H82 126.6 . . ?
C82 C83 N10 106.3(16) . . ?
C82 C83 H83 126.8 . . ?
N10 C83 H83 126.8 . . ?
N9 C84 H84A 109.5 . . ?
N9 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
N9 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C96 C91 C92 116.0(15) . . ?
C96 C91 Ir2 113.9(12) . . ?
C92 C91 Ir2 129.4(13) . . ?
C93 C92 C91 121.1(19) . . ?
C93 C92 H92 119.5 . . ?
C91 C92 H92 119.5 . . ?
C92 C93 C94 121.3(18) . . ?
C92 C93 H93 119.4 . . ?
C94 C93 H93 119.4 . . ?
C95 C94 C93 119.7(18) . . ?
C95 C94 H94 120.2 . . ?
C93 C94 H94 120.2 . . ?
C94 C95 C96 118.3(19) . . ?
C94 C95 H95 120.8 . . ?
C96 C95 H95 120.8 . . ?
C91 C96 N10 114.9(15) . . ?
C91 C96 C95 123.5(17) . . ?
N10 C96 C95 121.6(17) . . ?
C102 C101 C106 115.1(16) . . ?
C102 C101 Ir2 132.5(12) . . ?
C106 C101 Ir2 112.3(12) . . ?
C101 C102 C103 122.0(17) . . ?
C101 C102 H102 119.0 . . ?
C103 C102 H102 119.0 . . ?
C104 C103 C102 120.7(18) . . ?
C104 C103 C107 119.7(17) . . ?
C102 C103 C107 119.6(17) . . ?
C103 C104 C105 120.1(17) . . ?
C103 C104 H104 119.9 . . ?
C105 C104 H104 119.9 . . ?
C106 C105 C104 117.5(17) . . ?
C106 C105 H105 121.3 . . ?
C104 C105 H105 121.3 . . ?
C105 C106 N11 119.7(15) . . ?
C105 C106 C101 124.5(17) . . ?
N11 C106 C101 115.8(15) . . ?
F4 C107 F5 104.9(19) . . ?
F4 C107 F6 105(2) . . ?
F5 C107 F6 105.6(18) . . ?
F4 C107 C103 114.6(18) . . ?
F5 C107 C103 113.6(19) . . ?
F6 C107 C103 112.1(17) . . ?
C12 N1 C11 111.9(15) . . ?
C12 N1 C14 121.8(15) . . ?
C11 N1 C14 126.2(15) . . ?
C11 N2 C13 113.0(15) . . ?
C11 N2 C26 115.9(14) . . ?
C13 N2 C26 130.8(14) . . ?
C31 N3 C32 110.8(17) . . ?
C31 N3 C34 124.9(15) . . ?
C32 N3 C34 124.1(16) . . ?
C31 N4 C46 119.5(15) . . ?
C31 N4 C33 110.1(16) . . ?
C46 N4 C33 130.2(16) . . ?
C1 N5 C56 116.5(13) . . ?
C1 N5 H5A 121.8 . . ?
C56 N5 H5A 121.8 . . ?
C1 N6 C2 126.0(16) . . ?
C1 N6 H6C 117.0 . . ?
C2 N6 H6C 117.0 . . ?
C61 N7 C62 112.1(18) . . ?
C61 N7 C64 125.2(17) . . ?
C62 N7 C64 122.4(17) . . ?
C76 N8 C61 125.0(16) . . ?
C76 N8 C63 130.6(16) . . ?
C61 N8 C63 103.5(16) . . ?
C82 N9 C81 111.7(16) . . ?
C82 N9 C84 123.4(16) . . ?
C81 N9 C84 124.9(15) . . ?
C81 N10 C83 112.3(16) . . ?
C81 N10 C96 115.4(15) . . ?
C83 N10 C96 132.2(15) . . ?
C5 N11 C106 116.4(14) . . ?
C5 N11 H11A 121.8 . . ?
C106 N11 H11A 121.8 . . ?
C5 N12 C6 125.8(15) . . ?
C5 N12 H12A 117.1 . . ?
C6 N12 H12A 117.1 . . ?

_refine_diff_density_max         11.997
_refine_diff_density_min         -4.948
_refine_diff_density_rms         0.385

# SQUEEZE RESULTS (Version =  50315)
# 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 0.000 0.009 0.000 538 134 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?



####################################################################### 
# 
# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 1879107'
loop_
_audit_author_name
_audit_author_address
'Thomas Teets'
;University of Houston
United States of America
;
_audit_update_record             
;
2018-11-14 deposited with the CCDC.	2019-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H34 F3 Ir N6'
_chemical_formula_weight         835.92

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+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                   27.270(8)
_cell_length_b                   20.718(6)
_cell_length_c                   14.832(4)
_cell_angle_alpha                90
_cell_angle_beta                 116.007(3)
_cell_angle_gamma                90
_cell_volume                     7531(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9849
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      26.40

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_F_000             3312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    3.595
_shelx_estimated_absorpt_T_min   0.402
_shelx_estimated_absorpt_T_max   0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4281
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31630
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.287
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             7309
_reflns_number_gt                5280
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+580.3679P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7309
_refine_ls_number_parameters     449
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.1318
_refine_ls_R_factor_gt           0.0882
_refine_ls_wR_factor_ref         0.2105
_refine_ls_wR_factor_gt          0.1765
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.70399(2) 0.54181(3) 0.62273(4) 0.04135(18) Uani 1 1 d . . . . .
F1 F 0.8998(5) 0.6946(7) 0.8208(9) 0.104(4) Uani 1 1 d . . . . .
F2 F 0.9058(4) 0.7265(5) 0.9628(7) 0.080(3) Uani 1 1 d . . . . .
F3 F 0.8487(5) 0.7723(6) 0.8260(9) 0.095(4) Uani 1 1 d . . . . .
N1 N 0.6076(5) 0.6400(6) 0.5741(9) 0.051(3) Uani 1 1 d . . . . .
N2 N 0.6640(4) 0.6613(6) 0.5097(9) 0.045(3) Uani 1 1 d . . . . .
N3 N 0.8046(4) 0.4464(5) 0.7168(8) 0.037(2) Uani 1 1 d . . . . .
N4 N 0.7294(4) 0.4069(5) 0.6056(8) 0.037(2) Uani 1 1 d . . . . .
N5 N 0.7061(5) 0.5305(7) 0.8169(10) 0.056(4) Uani 1 1 d . . . . .
H5D H 0.6981 0.5176 0.8654 0.067 Uiso 1 1 calc R U . . .
N6 N 0.6412(5) 0.4595(6) 0.7054(9) 0.053(3) Uani 1 1 d . . . . .
H6A H 0.6250 0.4452 0.6433 0.063 Uiso 1 1 calc R U . . .
C1 C 0.6796(6) 0.5075(8) 0.7240(12) 0.051(4) Uani 1 1 d . . . . .
C3 C 0.6250(8) 0.4308(12) 0.7741(14) 0.092(7) Uani 1 1 d D U . . .
H3A H 0.6193 0.4651 0.8151 0.110 Uiso 1 1 calc R U . . .
H3B H 0.6548 0.4026 0.8201 0.110 Uiso 1 1 calc R U . . .
C4 C 0.5756(7) 0.3930(11) 0.7272(12) 0.076(5) Uani 1 1 d D U . . .
H4A H 0.5839 0.3564 0.6931 0.092 Uiso 0.59(3) 1 calc R U P A 1
H4B H 0.5687 0.3743 0.7819 0.092 Uiso 0.59(3) 1 calc R U P A 1
H4C H 0.5885 0.3489 0.7520 0.092 Uiso 0.41(3) 1 calc R U P A 2
H4D H 0.5547 0.4068 0.7641 0.092 Uiso 0.41(3) 1 calc R U P A 2
C5 C 0.5268(10) 0.4197(16) 0.659(2) 0.072(7) Uani 0.59(3) 1 d D U P A 1
H5A H 0.4984 0.3865 0.6354 0.108 Uiso 0.59(3) 1 calc R U P A 1
H5B H 0.5162 0.4548 0.6906 0.108 Uiso 0.59(3) 1 calc R U P A 1
H5C H 0.5315 0.4368 0.6011 0.108 Uiso 0.59(3) 1 calc R U P A 1
C5A C 0.5360(14) 0.382(2) 0.634(2) 0.072(7) Uani 0.41(3) 1 d D U P A 2
H5A1 H 0.5094 0.3515 0.6379 0.108 Uiso 0.41(3) 1 calc R U P A 2
H5A2 H 0.5176 0.4226 0.6047 0.108 Uiso 0.41(3) 1 calc R U P A 2
H5A3 H 0.5521 0.3636 0.5923 0.108 Uiso 0.41(3) 1 calc R U P A 2
C10 C 0.6540(5) 0.6173(7) 0.5688(10) 0.045(3) Uani 1 1 d . . . . .
C11 C 0.5891(6) 0.6959(8) 0.5189(12) 0.057(4) Uani 1 1 d . . . . .
C12 C 0.5434(7) 0.7353(10) 0.4991(15) 0.081(6) Uani 1 1 d . . . . .
H12 H 0.5192 0.7259 0.5279 0.098 Uiso 1 1 calc R U . . .
C13 C 0.5348(9) 0.7869(12) 0.4379(19) 0.102(8) Uani 1 1 d . . . . .
H13 H 0.5039 0.8136 0.4237 0.122 Uiso 1 1 calc R U . . .
C14 C 0.5700(9) 0.8023(13) 0.3949(19) 0.108(8) Uani 1 1 d . . . . .
H14 H 0.5638 0.8398 0.3545 0.130 Uiso 1 1 calc R U . . .
C15 C 0.6143(8) 0.7618(9) 0.4120(15) 0.079(6) Uani 1 1 d . . . . .
H15 H 0.6377 0.7706 0.3811 0.094 Uiso 1 1 calc R U . . .
C16 C 0.6237(6) 0.7092(8) 0.4740(11) 0.057(4) Uani 1 1 d . . . . .
C17 C 0.5814(6) 0.6104(8) 0.6308(12) 0.057(4) Uani 1 1 d . . . . .
H17A H 0.5817 0.5634 0.6241 0.086 Uiso 1 1 calc R U . . .
H17B H 0.5437 0.6257 0.6047 0.086 Uiso 1 1 calc R U . . .
H17C H 0.6013 0.6223 0.7016 0.086 Uiso 1 1 calc R U . . .
C21 C 0.7348(5) 0.5871(7) 0.5331(9) 0.040(3) Uani 1 1 d . . . . .
C22 C 0.7802(6) 0.5700(7) 0.5158(9) 0.042(3) Uani 1 1 d . . . . .
H22 H 0.8005 0.5323 0.5460 0.050 Uiso 1 1 calc R U . . .
C23 C 0.7953(7) 0.6083(8) 0.4548(10) 0.056(4) Uani 1 1 d . . . . .
H23 H 0.8253 0.5950 0.4430 0.067 Uiso 1 1 calc R U . . .
C24 C 0.7680(7) 0.6652(8) 0.4102(12) 0.060(4) Uani 1 1 d . . . . .
H24 H 0.7793 0.6907 0.3694 0.072 Uiso 1 1 calc R U . . .
C25 C 0.7243(7) 0.6830(8) 0.4276(11) 0.057(4) Uani 1 1 d . . . . .
H25 H 0.7047 0.7214 0.3983 0.068 Uiso 1 1 calc R U . . .
C26 C 0.7088(5) 0.6455(7) 0.4873(10) 0.043(3) Uani 1 1 d . . . . .
C30 C 0.7516(5) 0.4620(6) 0.6538(8) 0.032(3) Uani 1 1 d . . . . .
C31 C 0.8129(6) 0.3795(6) 0.7121(10) 0.040(3) Uani 1 1 d . . . . .
C32 C 0.8595(6) 0.3431(7) 0.7650(10) 0.045(3) Uani 1 1 d . . . . .
H32 H 0.8926 0.3619 0.8123 0.054 Uiso 1 1 calc R U . . .
C33 C 0.8544(7) 0.2770(8) 0.7439(13) 0.060(4) Uani 1 1 d . . . . .
H33 H 0.8850 0.2498 0.7791 0.072 Uiso 1 1 calc R U . . .
C34 C 0.8067(7) 0.2497(7) 0.6739(11) 0.052(4) Uani 1 1 d . . . . .
H34 H 0.8048 0.2045 0.6619 0.062 Uiso 1 1 calc R U . . .
C35 C 0.7614(6) 0.2882(7) 0.6211(11) 0.050(4) Uani 1 1 d . . . . .
H35 H 0.7288 0.2696 0.5720 0.060 Uiso 1 1 calc R U . . .
C36 C 0.7640(6) 0.3534(7) 0.6403(9) 0.043(3) Uani 1 1 d . . . . .
C37 C 0.8468(5) 0.4902(6) 0.7821(11) 0.042(3) Uani 1 1 d . . . . .
H37A H 0.8419 0.5325 0.7497 0.063 Uiso 1 1 calc R U . . .
H37B H 0.8827 0.4729 0.7952 0.063 Uiso 1 1 calc R U . . .
H37C H 0.8442 0.4949 0.8457 0.063 Uiso 1 1 calc R U . . .
C41 C 0.6522(5) 0.4754(8) 0.5174(10) 0.046(3) Uani 1 1 d . . . . .
C42 C 0.5979(6) 0.4820(10) 0.4470(11) 0.061(5) Uani 1 1 d . . . . .
H42 H 0.5813 0.5234 0.4367 0.074 Uiso 1 1 calc R U . . .
C43 C 0.5671(7) 0.4296(11) 0.3909(11) 0.072(6) Uani 1 1 d . . . . .
H43 H 0.5299 0.4357 0.3451 0.086 Uiso 1 1 calc R U . . .
C44 C 0.5901(8) 0.3698(10) 0.4017(12) 0.070(5) Uani 1 1 d . . . . .
H44 H 0.5697 0.3350 0.3609 0.084 Uiso 1 1 calc R U . . .
C45 C 0.6431(6) 0.3604(8) 0.4723(10) 0.054(4) Uani 1 1 d . . . . .
H45 H 0.6593 0.3188 0.4828 0.065 Uiso 1 1 calc R U . . .
C46 C 0.6726(6) 0.4134(8) 0.5280(10) 0.048(4) Uani 1 1 d . . . . .
C51 C 0.7484(6) 0.5772(7) 0.8351(10) 0.044(3) Uani 1 1 d . . . . .
C52 C 0.7804(7) 0.5998(7) 0.9286(11) 0.051(4) Uani 1 1 d . . . . .
H52 H 0.7752 0.5850 0.9844 0.062 Uiso 1 1 calc R U . . .
C53 C 0.8217(7) 0.6457(8) 0.9423(10) 0.056(4) Uani 1 1 d . . . . .
H53 H 0.8445 0.6622 1.0071 0.067 Uiso 1 1 calc R U . . .
C54 C 0.8280(6) 0.6661(7) 0.8579(10) 0.041(3) Uani 1 1 d . . . . .
C55 C 0.7940(5) 0.6411(6) 0.7632(9) 0.036(3) Uani 1 1 d . . . . .
H55 H 0.7982 0.6560 0.7064 0.044 Uiso 1 1 calc R U . . .
C56 C 0.7545(5) 0.5952(6) 0.7496(9) 0.031(3) Uani 1 1 d . . . . .
C57 C 0.8704(7) 0.7144(9) 0.8673(13) 0.062(5) 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
Ir1 C10 1.997(15) . ?
Ir1 C1 2.020(16) . ?
Ir1 C30 2.027(13) . ?
Ir1 C21 2.082(13) . ?
Ir1 C56 2.095(12) . ?
Ir1 C41 2.096(15) . ?
F1 C57 1.332(19) . ?
F2 C57 1.343(18) . ?
F3 C57 1.36(2) . ?
N1 C11 1.38(2) . ?
N1 C10 1.384(17) . ?
N1 C17 1.454(18) . ?
N2 C10 1.373(17) . ?
N2 C16 1.400(18) . ?
N2 C26 1.438(17) . ?
N3 C30 1.371(15) . ?
N3 C31 1.412(16) . ?
N3 C37 1.452(16) . ?
N4 C30 1.342(15) . ?
N4 C36 1.400(18) . ?
N4 C46 1.475(18) . ?
N5 C1 1.332(19) . ?
N5 C51 1.437(19) . ?
N5 H5D 0.8800 . ?
N6 C1 1.381(19) . ?
N6 C3 1.41(2) . ?
N6 H6A 0.8800 . ?
C3 C4 1.44(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5A 1.35(3) . ?
C4 C5 1.39(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 H4C 0.9900 . ?
C4 H4D 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5A H5A1 0.9800 . ?
C5A H5A2 0.9800 . ?
C5A H5A3 0.9800 . ?
C11 C16 1.40(2) . ?
C11 C12 1.41(2) . ?
C12 C13 1.36(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.40(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.40(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.38(2) . ?
C15 H15 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 C22 1.414(18) . ?
C21 C26 1.417(19) . ?
C22 C23 1.394(19) . ?
C22 H22 0.9500 . ?
C23 C24 1.40(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.38(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.38(2) . ?
C25 H25 0.9500 . ?
C31 C32 1.385(19) . ?
C31 C36 1.399(19) . ?
C32 C33 1.40(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.38(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.39(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.377(19) . ?
C35 H35 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C41 C46 1.38(2) . ?
C41 C42 1.39(2) . ?
C42 C43 1.40(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.37(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.38(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.398(19) . ?
C45 H45 0.9500 . ?
C51 C52 1.36(2) . ?
C51 C56 1.399(17) . ?
C52 C53 1.42(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.40(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.400(17) . ?
C54 C57 1.49(2) . ?
C55 C56 1.384(17) . ?
C55 H55 0.9500 . ?

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
C10 Ir1 C1 100.6(6) . . ?
C10 Ir1 C30 170.7(5) . . ?
C1 Ir1 C30 86.0(5) . . ?
C10 Ir1 C21 77.7(5) . . ?
C1 Ir1 C21 172.0(6) . . ?
C30 Ir1 C21 96.6(5) . . ?
C10 Ir1 C56 90.6(5) . . ?
C1 Ir1 C56 79.6(5) . . ?
C30 Ir1 C56 97.1(4) . . ?
C21 Ir1 C56 92.6(5) . . ?
C10 Ir1 C41 95.6(6) . . ?
C1 Ir1 C41 89.4(6) . . ?
C30 Ir1 C41 77.8(5) . . ?
C21 Ir1 C41 98.6(5) . . ?
C56 Ir1 C41 168.2(5) . . ?
C11 N1 C10 110.9(12) . . ?
C11 N1 C17 123.5(12) . . ?
C10 N1 C17 125.6(13) . . ?
C10 N2 C16 111.6(12) . . ?
C10 N2 C26 115.0(11) . . ?
C16 N2 C26 132.9(12) . . ?
C30 N3 C31 110.0(10) . . ?
C30 N3 C37 126.7(11) . . ?
C31 N3 C37 123.3(11) . . ?
C30 N4 C36 113.7(11) . . ?
C30 N4 C46 114.4(11) . . ?
C36 N4 C46 131.9(11) . . ?
C1 N5 C51 117.5(12) . . ?
C1 N5 H5D 121.2 . . ?
C51 N5 H5D 121.2 . . ?
C1 N6 C3 127.6(15) . . ?
C1 N6 H6A 116.2 . . ?
C3 N6 H6A 116.2 . . ?
N5 C1 N6 119.0(14) . . ?
N5 C1 Ir1 115.9(11) . . ?
N6 C1 Ir1 124.9(11) . . ?
N6 C3 C4 113.7(16) . . ?
N6 C3 H3A 108.8 . . ?
C4 C3 H3A 108.8 . . ?
N6 C3 H3B 108.8 . . ?
C4 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C5A C4 C3 138(3) . . ?
C5 C4 C3 122(2) . . ?
C5 C4 H4A 106.8 . . ?
C3 C4 H4A 106.8 . . ?
C5 C4 H4B 106.8 . . ?
C3 C4 H4B 106.8 . . ?
H4A C4 H4B 106.7 . . ?
C5A C4 H4C 102.5 . . ?
C3 C4 H4C 102.5 . . ?
C5A C4 H4D 102.5 . . ?
C3 C4 H4D 102.5 . . ?
H4C C4 H4D 104.9 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C5A H5A1 109.5 . . ?
C4 C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
C4 C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
N2 C10 N1 104.7(13) . . ?
N2 C10 Ir1 119.0(9) . . ?
N1 C10 Ir1 136.4(11) . . ?
N1 C11 C16 107.5(13) . . ?
N1 C11 C12 132.0(16) . . ?
C16 C11 C12 120.5(17) . . ?
C13 C12 C11 118(2) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C12 C13 C14 122(2) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C15 C14 C13 119(2) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C16 C15 C14 119(2) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C11 120.5(16) . . ?
C15 C16 N2 134.2(16) . . ?
C11 C16 N2 105.2(13) . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C21 C26 114.9(12) . . ?
C22 C21 Ir1 129.3(11) . . ?
C26 C21 Ir1 115.7(10) . . ?
C23 C22 C21 120.5(14) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 122.7(14) . . ?
C24 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
C25 C24 C23 117.6(14) . . ?
C25 C24 H24 121.2 . . ?
C23 C24 H24 121.2 . . ?
C26 C25 C24 120.2(15) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C21 124.1(14) . . ?
C25 C26 N2 123.4(13) . . ?
C21 C26 N2 112.5(12) . . ?
N4 C30 N3 104.9(11) . . ?
N4 C30 Ir1 118.5(9) . . ?
N3 C30 Ir1 136.5(9) . . ?
C32 C31 C36 123.5(13) . . ?
C32 C31 N3 129.3(12) . . ?
C36 C31 N3 107.2(12) . . ?
C31 C32 C33 115.4(14) . . ?
C31 C32 H32 122.3 . . ?
C33 C32 H32 122.3 . . ?
C34 C33 C32 122.5(15) . . ?
C34 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
C33 C34 C35 120.1(14) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 119.7(14) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 N4 137.4(14) . . ?
C35 C36 C31 118.7(14) . . ?
N4 C36 C31 103.9(11) . . ?
N3 C37 H37A 109.5 . . ?
N3 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N3 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C46 C41 C42 114.7(15) . . ?
C46 C41 Ir1 114.8(10) . . ?
C42 C41 Ir1 129.9(13) . . ?
C41 C42 C43 122.2(18) . . ?
C41 C42 H42 118.9 . . ?
C43 C42 H42 118.9 . . ?
C44 C43 C42 120.5(16) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 119.5(16) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C44 C45 C46 118.5(17) . . ?
C44 C45 H45 120.7 . . ?
C46 C45 H45 120.7 . . ?
C41 C46 C45 124.4(15) . . ?
C41 C46 N4 114.0(12) . . ?
C45 C46 N4 121.6(15) . . ?
C52 C51 C56 123.7(14) . . ?
C52 C51 N5 121.8(12) . . ?
C56 C51 N5 114.4(12) . . ?
C51 C52 C53 119.5(13) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C54 C53 C52 118.3(13) . . ?
C54 C53 H53 120.8 . . ?
C52 C53 H53 120.8 . . ?
C55 C54 C53 119.9(13) . . ?
C55 C54 C57 119.2(12) . . ?
C53 C54 C57 120.9(13) . . ?
C56 C55 C54 122.1(12) . . ?
C56 C55 H55 119.0 . . ?
C54 C55 H55 119.0 . . ?
C55 C56 C51 116.4(12) . . ?
C55 C56 Ir1 131.0(9) . . ?
C51 C56 Ir1 112.4(9) . . ?
F1 C57 F2 106.6(14) . . ?
F1 C57 F3 106.3(16) . . ?
F2 C57 F3 106.3(13) . . ?
F1 C57 C54 111.3(13) . . ?
F2 C57 C54 113.1(14) . . ?
F3 C57 C54 112.7(14) . . ?

_refine_diff_density_max         6.466
_refine_diff_density_min         -4.224
_refine_diff_density_rms         0.253



# SQUEEZE RESULTS (Version =  50315)
# 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 0.000 0.500 -0.012 624 209 ' '
2 0.500 0.000 0.051 624 209 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?




