# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_ag560
_database_code_depnum_ccdc_archive 'CCDC 2210250'
loop_
_audit_author_name
_audit_author_address
'Farzaneh Fadaei Tirani'
;EPFL
Switzerland
;
_audit_update_record             
;
2022-09-29 deposited with the CCDC.	2023-02-08 downloaded from the CCDC.
;
_audit_creation_date             2022-09-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H46 Ir N6, C2 F6 N O4 S2'
_chemical_formula_sum            'C62 H46 F6 Ir N7 O4 S2'
_chemical_formula_weight         1323.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C62 H45 F6 Ir N7 O4 S2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.63227(10)
_cell_length_b                   13.80526(10)
_cell_length_c                   16.19706(13)
_cell_angle_alpha                85.2923(6)
_cell_angle_beta                 87.1337(7)
_cell_angle_gamma                85.6362(7)
_cell_volume                     2582.23(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    36919
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      44.6840
_cell_measurement_theta_min      2.0290
_shelx_estimated_absorpt_T_max   0.898
_shelx_estimated_absorpt_T_min   0.668
_exptl_absorpt_coefficient_mu    2.748
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.70a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on Gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics
as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1324
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.1004
0 1 0 0.0573
1 0 0 0.0458
-1 0 0 0.0418
-1 -1 0 0.0433
1 1 0 0.0652
0 0 -1 0.0207
0 0 1 0.0151

_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0001 -0.9998 0.0001 -0.0038 0.0051 0.0513
0.0001 0.9998 -0.0001 0.0038 -0.0051 -0.0513
1.0002 0.0002 0.0001 0.0595 -0.0103 0.0099
-1.0002 -0.0002 -0.0001 -0.0595 0.0103 -0.0099
-1.0003 -0.9999 -0.0000 -0.0633 0.0154 0.0414
1.0003 0.9999 0.0000 0.0633 -0.0154 -0.0414
0.0003 0.0009 -1.0005 -0.0056 -0.0436 0.0004
-0.0003 -0.0009 1.0005 0.0056 0.0436 -0.0004

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            80489
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.319
_diffrn_reflns_theta_min         2.023
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  17.00   0.50    3.00    --   -0.82 101.00 166.12   54
  2  ω    -51.00 -23.00   0.50    3.00    --  -18.00 135.00  91.43   56
  3  ω    -13.00  12.00   0.50    3.00    --   -0.82 102.00  83.16   50
  4  ω    -11.00  15.00   0.50    3.00    --   -0.82 101.00 110.48   52
  5  ω    -11.00  23.00   0.50    3.00    --   -0.82  99.00 158.90   68
  6  ω    -12.00  13.00   0.50    3.00    --   -0.82 102.00  43.89   50
  7  ω      2.00  28.00   0.50    3.00    --   -0.82  96.00 -48.96   52
  8  ω      0.00  27.00   0.50    3.00    --   -0.82  98.00 -79.13   54
  9  ω    -12.00  13.00   0.50    3.00    --   -0.82 102.00-110.84   50
 10  ω      8.00  34.00   0.50    3.00    --   -0.82  68.00 -99.71   52
 11  ω     -6.00  23.00   0.50    3.00    --  -18.00  29.00-153.66   58
 12  ω    -33.00  13.00   0.50    3.00    --   10.00 -25.00-126.25   92
 13  ω    -12.00  18.00   0.50    3.00    --  -18.00  31.00 -39.95   60
 14  ω    -14.00  25.00   0.50    3.00    --  -18.00  29.00  68.72   78
 15  ω    -16.00  28.00   0.50    3.00    --   -6.00  21.00 110.70   88
 16  ω    -24.00   5.00   0.50    3.00    --   -0.82 -94.00 154.15   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0595176000
_diffrn_orient_matrix_UB_12      0.0038132000
_diffrn_orient_matrix_UB_13      0.0056439000
_diffrn_orient_matrix_UB_21      -0.0103240000
_diffrn_orient_matrix_UB_22      -0.0050848000
_diffrn_orient_matrix_UB_23      0.0436172000
_diffrn_orient_matrix_UB_31      0.0099085000
_diffrn_orient_matrix_UB_32      -0.0512960000
_diffrn_orient_matrix_UB_33      -0.0004209000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21440
_reflns_number_total             24306
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         1.568
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         24306
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0288
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0318P)²+0.1736P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0608
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C34(H34A,H34B), C54(H54A,H54B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24),
  C25(H25), C29(H29), C30(H30), C31(H31), C32(H32), C36(H36), C37(H37),
 C38(H38), C39(H39), C40(H40), C42(H42), C43(H43), C44(H44), C45(H45), C49(H49),
  C50(H50), C51(H51), C52(H52), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.27037(2) 0.18998(2) 0.34904(2) 0.01134(2) Uani 1 1 d . . . . .
H1 H 0.141(2) 0.1494(16) 0.3039(14) 0.024(6) Uiso 1 1 d . . . . .
N1 N 0.22557(11) 0.25415(9) 0.17248(8) 0.0151(2) Uani 1 1 d . . . . .
N2 N 0.41251(11) 0.23433(9) 0.17743(8) 0.0153(2) Uani 1 1 d . . . . .
N3 N 0.18029(11) 0.32898(9) 0.46704(8) 0.0148(2) Uani 1 1 d . . . . .
N4 N 0.24188(11) 0.42059(9) 0.36032(8) 0.0151(2) Uani 1 1 d . . . . .
N5 N 0.44029(11) 0.02403(9) 0.36096(8) 0.0141(2) Uani 1 1 d . . . . .
N6 N 0.29404(11) -0.03164(9) 0.30606(8) 0.0145(2) Uani 1 1 d . . . . .
C1 C 0.08533(13) 0.21474(11) 0.28165(10) 0.0151(3) Uani 1 1 d . . . . .
C2 C -0.02498(14) 0.22366(11) 0.31912(10) 0.0178(3) Uani 1 1 d . . . . .
H2 H -0.040422 0.191507 0.372201 0.021 Uiso 1 1 calc R U . . .
C3 C -0.11220(14) 0.27979(12) 0.27849(11) 0.0213(3) Uani 1 1 d . . . . .
H3 H -0.188090 0.285363 0.302996 0.026 Uiso 1 1 calc R U . . .
C4 C -0.08731(15) 0.32788(13) 0.20139(11) 0.0228(3) Uani 1 1 d . . . . .
H4 H -0.147218 0.365641 0.173249 0.027 Uiso 1 1 calc R U . . .
C5 C 0.02321(14) 0.32175(12) 0.16486(11) 0.0199(3) Uani 1 1 d . . . . .
H5 H 0.039369 0.356885 0.113195 0.024 Uiso 1 1 calc R U . . .
C6 C 0.11003(13) 0.26379(11) 0.20450(10) 0.0153(3) Uani 1 1 d . . . . .
C7 C 0.31471(13) 0.22992(10) 0.22573(9) 0.0136(2) Uani 1 1 d . . . . .
C8 C 0.38793(14) 0.25911(11) 0.09457(10) 0.0167(3) Uani 1 1 d . . . . .
C9 C 0.46238(15) 0.26958(13) 0.02479(11) 0.0218(3) Uani 1 1 d . . . . .
H9 H 0.543809 0.261392 0.028685 0.026 Uiso 1 1 calc R U . . .
C10 C 0.41163(17) 0.29248(13) -0.05034(11) 0.0246(3) Uani 1 1 d . . . . .
H10 H 0.459107 0.301576 -0.099404 0.030 Uiso 1 1 calc R U . . .
C11 C 0.29187(17) 0.30246(13) -0.05539(11) 0.0239(3) Uani 1 1 d . . . . .
H11 H 0.260008 0.317373 -0.108199 0.029 Uiso 1 1 calc R U . . .
C12 C 0.21737(15) 0.29137(12) 0.01419(10) 0.0203(3) Uani 1 1 d . . . . .
H12 H 0.135919 0.297227 0.010040 0.024 Uiso 1 1 calc R U . . .
C13 C 0.26868(13) 0.27119(11) 0.09031(9) 0.0155(3) Uani 1 1 d . . . . .
C14 C 0.53001(13) 0.21181(11) 0.20494(10) 0.0174(3) Uani 1 1 d . . . . .
H14A H 0.530273 0.217745 0.265428 0.021 Uiso 1 1 calc R U . . .
H14B H 0.580482 0.260436 0.177294 0.021 Uiso 1 1 calc R U . . .
C15 C 0.57953(13) 0.11060(11) 0.18661(10) 0.0175(3) Uani 1 1 d . . . . .
C16 C 0.51760(15) 0.04588(12) 0.14901(12) 0.0217(3) Uani 1 1 d . . . . .
H16 H 0.441020 0.064535 0.133200 0.026 Uiso 1 1 calc R U . . .
C17 C 0.56746(17) -0.04676(13) 0.13427(12) 0.0260(3) Uani 1 1 d . . . . .
H17 H 0.524718 -0.090781 0.108296 0.031 Uiso 1 1 calc R U . . .
C18 C 0.67819(17) -0.07451(13) 0.15720(13) 0.0275(4) Uani 1 1 d . . . . .
H18 H 0.711428 -0.137884 0.147831 0.033 Uiso 1 1 calc R U . . .
C19 C 0.74102(17) -0.00987(14) 0.19395(14) 0.0294(4) Uani 1 1 d . . . . .
H19 H 0.817776 -0.028648 0.209279 0.035 Uiso 1 1 calc R U . . .
C20 C 0.69203(15) 0.08239(13) 0.20845(12) 0.0251(3) Uani 1 1 d . . . . .
H20 H 0.735659 0.126586 0.233483 0.030 Uiso 1 1 calc R U . . .
C21 C 0.19378(13) 0.15696(10) 0.46491(9) 0.0140(2) Uani 1 1 d . . . . .
C22 C 0.16645(14) 0.06600(11) 0.50194(10) 0.0178(3) Uani 1 1 d . . . . .
H22 H 0.185476 0.009749 0.472562 0.021 Uiso 1 1 calc R U . . .
C23 C 0.11211(15) 0.05511(13) 0.58071(11) 0.0227(3) Uani 1 1 d . . . . .
H23 H 0.095379 -0.007836 0.604275 0.027 Uiso 1 1 calc R U . . .
C24 C 0.08264(16) 0.13623(13) 0.62441(11) 0.0242(3) Uani 1 1 d . . . . .
H24 H 0.047916 0.128751 0.678684 0.029 Uiso 1 1 calc R U . . .
C25 C 0.10397(15) 0.22875(12) 0.58870(11) 0.0212(3) Uani 1 1 d . . . . .
H25 H 0.082180 0.284922 0.617594 0.025 Uiso 1 1 calc R U . . .
C26 C 0.15746(13) 0.23754(11) 0.51038(9) 0.0147(2) Uani 1 1 d . . . . .
C27 C 0.22892(12) 0.32658(10) 0.38839(9) 0.0135(2) Uani 1 1 d . . . . .
C28 C 0.20161(13) 0.48293(11) 0.42092(10) 0.0169(3) Uani 1 1 d . . . . .
C29 C 0.19591(15) 0.58431(11) 0.41859(12) 0.0227(3) Uani 1 1 d . . . . .
H29 H 0.222776 0.623017 0.371370 0.027 Uiso 1 1 calc R U . . .
C30 C 0.14877(16) 0.62557(12) 0.48913(13) 0.0266(4) Uani 1 1 d . . . . .
H30 H 0.142965 0.694445 0.490444 0.032 Uiso 1 1 calc R U . . .
C31 C 0.10976(16) 0.56793(13) 0.55813(13) 0.0258(4) Uani 1 1 d . . . . .
H31 H 0.077978 0.598751 0.605298 0.031 Uiso 1 1 calc R U . . .
C32 C 0.11590(15) 0.46717(12) 0.56004(11) 0.0212(3) Uani 1 1 d . . . . .
H32 H 0.089247 0.428642 0.607432 0.025 Uiso 1 1 calc R U . . .
C33 C 0.16290(13) 0.42448(11) 0.48943(10) 0.0161(3) Uani 1 1 d . . . . .
C34 C 0.29579(14) 0.45553(11) 0.28125(10) 0.0175(3) Uani 1 1 d . . . . .
H34A H 0.256030 0.518857 0.262401 0.021 Uiso 1 1 calc R U . . .
H34B H 0.284469 0.408895 0.239600 0.021 Uiso 1 1 calc R U . . .
C35 C 0.42372(14) 0.46832(11) 0.28437(10) 0.0177(3) Uani 1 1 d . . . . .
C36 C 0.49063(16) 0.46756(13) 0.21031(12) 0.0255(3) Uani 1 1 d . . . . .
H36 H 0.455809 0.458271 0.160004 0.031 Uiso 1 1 calc R U . . .
C37 C 0.60817(17) 0.48039(15) 0.21005(14) 0.0314(4) Uani 1 1 d . . . . .
H37 H 0.652943 0.480913 0.159346 0.038 Uiso 1 1 calc R U . . .
C38 C 0.65995(16) 0.49232(14) 0.28262(15) 0.0308(4) Uani 1 1 d . . . . .
H38 H 0.740645 0.499069 0.282229 0.037 Uiso 1 1 calc R U . . .
C39 C 0.59433(16) 0.49449(13) 0.35641(13) 0.0265(4) Uani 1 1 d . . . . .
H39 H 0.629814 0.503385 0.406544 0.032 Uiso 1 1 calc R U . . .
C40 C 0.47629(14) 0.48360(12) 0.35678(11) 0.0211(3) Uani 1 1 d . . . . .
H40 H 0.431223 0.486653 0.407177 0.025 Uiso 1 1 calc R U . . .
C41 C 0.42493(13) 0.18493(10) 0.40233(9) 0.0142(2) Uani 1 1 d . . . . .
C42 C 0.47066(14) 0.25825(11) 0.44225(11) 0.0186(3) Uani 1 1 d . . . . .
H42 H 0.425232 0.317477 0.448936 0.022 Uiso 1 1 calc R U . . .
C43 C 0.58146(15) 0.24664(12) 0.47258(12) 0.0219(3) Uani 1 1 d . . . . .
H43 H 0.611333 0.298372 0.498112 0.026 Uiso 1 1 calc R U . . .
C44 C 0.64789(15) 0.16009(12) 0.46557(12) 0.0234(3) Uani 1 1 d . . . . .
H44 H 0.723644 0.152646 0.485675 0.028 Uiso 1 1 calc R U . . .
C45 C 0.60367(14) 0.08385(11) 0.42902(11) 0.0202(3) Uani 1 1 d . . . . .
H45 H 0.648228 0.023713 0.424887 0.024 Uiso 1 1 calc R U . . .
C46 C 0.49396(13) 0.09684(10) 0.39881(9) 0.0144(2) Uani 1 1 d . . . . .
C47 C 0.33137(13) 0.04890(10) 0.33528(9) 0.0134(2) Uani 1 1 d . . . . .
C48 C 0.38098(13) -0.10772(10) 0.31056(10) 0.0151(3) Uani 1 1 d . . . . .
C49 C 0.38326(15) -0.20118(11) 0.28428(11) 0.0198(3) Uani 1 1 d . . . . .
H49 H 0.318664 -0.224032 0.260152 0.024 Uiso 1 1 calc R U . . .
C50 C 0.48457(16) -0.25925(11) 0.29511(12) 0.0229(3) Uani 1 1 d . . . . .
H50 H 0.490206 -0.323373 0.277280 0.028 Uiso 1 1 calc R U . . .
C51 C 0.57874(16) -0.22569(12) 0.33167(12) 0.0240(3) Uani 1 1 d . . . . .
H51 H 0.646481 -0.267949 0.338751 0.029 Uiso 1 1 calc R U . . .
C52 C 0.57600(15) -0.13186(11) 0.35804(11) 0.0203(3) Uani 1 1 d . . . . .
H52 H 0.640141 -0.109445 0.383059 0.024 Uiso 1 1 calc R U . . .
C53 C 0.47513(13) -0.07256(10) 0.34607(10) 0.0155(3) Uani 1 1 d . . . . .
C54 C 0.17777(13) -0.04289(11) 0.27920(10) 0.0175(3) Uani 1 1 d . . . . .
H54A H 0.121440 -0.004902 0.313929 0.021 Uiso 1 1 calc R U . . .
H54B H 0.161386 -0.112322 0.288986 0.021 Uiso 1 1 calc R U . . .
C55 C 0.15964(14) -0.01043(11) 0.18908(11) 0.0191(3) Uani 1 1 d . . . . .
C56 C 0.05864(16) 0.04430(13) 0.16646(12) 0.0252(3) Uani 1 1 d . . . . .
H56 H 0.000824 0.060232 0.207650 0.030 Uiso 1 1 calc R U . . .
C57 C 0.0424(2) 0.07568(14) 0.08348(14) 0.0329(4) Uani 1 1 d . . . . .
H57 H -0.025909 0.113800 0.068407 0.039 Uiso 1 1 calc R U . . .
C58 C 0.1253(2) 0.05149(15) 0.02335(14) 0.0354(5) Uani 1 1 d . . . . .
H58 H 0.114951 0.074303 -0.032929 0.042 Uiso 1 1 calc R U . . .
C59 C 0.22397(19) -0.00635(17) 0.04510(13) 0.0331(4) Uani 1 1 d . . . . .
H59 H 0.279751 -0.024988 0.003406 0.040 Uiso 1 1 calc R U . . .
C60 C 0.24104(16) -0.03683(14) 0.12763(11) 0.0247(3) Uani 1 1 d . . . . .
H60 H 0.308793 -0.076000 0.142252 0.030 Uiso 1 1 calc R U . . .
S1 S 0.22218(4) 0.69317(4) 0.05065(3) 0.02627(9) Uani 1 1 d . . . . .
S2 S 0.03780(4) 0.72860(3) 0.16586(3) 0.02127(8) Uani 1 1 d . . . . .
F1 F 0.15578(14) 0.54518(10) -0.02179(9) 0.0456(4) Uani 1 1 d . . . . .
F2 F 0.33424(14) 0.53350(12) 0.00831(10) 0.0535(4) Uani 1 1 d . . . . .
F3 F 0.20259(14) 0.51008(10) 0.10385(8) 0.0442(3) Uani 1 1 d . . . . .
F4 F -0.06239(12) 0.57250(9) 0.12797(8) 0.0335(3) Uani 1 1 d . . . . .
F5 F 0.04245(12) 0.54739(9) 0.23424(9) 0.0371(3) Uani 1 1 d . . . . .
F6 F -0.12166(11) 0.62873(10) 0.24369(8) 0.0388(3) Uani 1 1 d . . . . .
O1 O 0.24507(15) 0.73705(12) -0.03110(11) 0.0416(4) Uani 1 1 d . . . . .
O2 O 0.30327(13) 0.69895(14) 0.11278(11) 0.0443(4) Uani 1 1 d . . . . .
O3 O -0.06009(14) 0.79721(11) 0.16002(11) 0.0388(4) Uani 1 1 d . . . . .
O4 O 0.11549(13) 0.73406(11) 0.23077(9) 0.0322(3) Uani 1 1 d . . . . .
N7 N 0.09178(13) 0.71653(12) 0.07602(10) 0.0241(3) Uani 1 1 d . . . . .
C61 C 0.2282(2) 0.56332(15) 0.03416(12) 0.0304(4) Uani 1 1 d . . . . .
C62 C -0.02791(16) 0.61229(13) 0.19347(11) 0.0231(3) 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 H1 1.84(2) . ?
Ir1 C1 2.4501(15) . ?
Ir1 C7 2.0782(15) . ?
Ir1 C21 2.0682(15) . ?
Ir1 C27 2.0549(14) . ?
Ir1 C41 2.0269(15) . ?
Ir1 C47 2.0474(14) . ?
N1 C6 1.417(2) . ?
N1 C7 1.386(2) . ?
N1 C13 1.406(2) . ?
N2 C7 1.3504(19) . ?
N2 C8 1.396(2) . ?
N2 C14 1.462(2) . ?
N3 C26 1.4296(19) . ?
N3 C27 1.370(2) . ?
N3 C33 1.3933(19) . ?
N4 C27 1.3565(18) . ?
N4 C28 1.398(2) . ?
N4 C34 1.460(2) . ?
N5 C46 1.4180(18) . ?
N5 C47 1.3636(19) . ?
N5 C53 1.4005(19) . ?
N6 C47 1.3525(18) . ?
N6 C48 1.402(2) . ?
N6 C54 1.4644(19) . ?
C1 H1 1.12(2) . ?
C1 C2 1.393(2) . ?
C1 C6 1.399(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(2) . ?
C8 C9 1.394(2) . ?
C8 C13 1.389(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.517(2) . ?
C15 C16 1.385(2) . ?
C15 C20 1.391(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.397(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.376(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.398(2) . ?
C21 C26 1.411(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.397(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(2) . ?
C28 C29 1.394(2) . ?
C28 C33 1.394(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.395(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.398(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.516(2) . ?
C35 C36 1.397(2) . ?
C35 C40 1.388(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.392(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.374(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.387(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.392(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.396(2) . ?
C41 C46 1.409(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.395(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.382(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.392(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.383(2) . ?
C48 C49 1.389(2) . ?
C48 C53 1.398(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.384(2) . ?
C50 H50 0.9500 . ?
C50 C51 1.397(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.394(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.391(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.512(2) . ?
C55 C56 1.396(2) . ?
C55 C60 1.390(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.395(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.378(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.391(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.387(3) . ?
C60 H60 0.9500 . ?
S1 O1 1.4313(17) . ?
S1 O2 1.4242(16) . ?
S1 N7 1.5680(16) . ?
S1 C61 1.830(2) . ?
S2 O3 1.4264(16) . ?
S2 O4 1.4304(15) . ?
S2 N7 1.5721(16) . ?
S2 C62 1.8431(18) . ?
F1 C61 1.319(2) . ?
F2 C61 1.328(3) . ?
F3 C61 1.329(2) . ?
F4 C62 1.327(2) . ?
F5 C62 1.324(2) . ?
F6 C62 1.344(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ir1 H1 25.6(7) . . ?
C7 Ir1 H1 82.8(7) . . ?
C7 Ir1 C1 75.64(5) . . ?
C21 Ir1 H1 87.9(7) . . ?
C21 Ir1 C1 93.34(5) . . ?
C21 Ir1 C7 168.88(6) . . ?
C27 Ir1 H1 107.9(7) . . ?
C27 Ir1 C1 84.62(5) . . ?
C27 Ir1 C7 98.67(6) . . ?
C27 Ir1 C21 78.49(6) . . ?
C41 Ir1 H1 160.4(7) . . ?
C41 Ir1 C1 173.91(5) . . ?
C41 Ir1 C7 101.91(6) . . ?
C41 Ir1 C21 88.92(6) . . ?
C41 Ir1 C27 90.29(6) . . ?
C41 Ir1 C47 78.56(6) . . ?
C47 Ir1 H1 82.4(7) . . ?
C47 Ir1 C1 106.90(5) . . ?
C47 Ir1 C7 91.03(6) . . ?
C47 Ir1 C21 93.66(6) . . ?
C47 Ir1 C27 166.57(6) . . ?
C7 N1 C6 120.01(13) . . ?
C7 N1 C13 110.89(12) . . ?
C13 N1 C6 129.00(13) . . ?
C7 N2 C8 111.14(13) . . ?
C7 N2 C14 126.03(13) . . ?
C8 N2 C14 122.76(13) . . ?
C27 N3 C26 117.02(12) . . ?
C27 N3 C33 110.83(12) . . ?
C33 N3 C26 132.15(13) . . ?
C27 N4 C28 110.18(13) . . ?
C27 N4 C34 127.02(13) . . ?
C28 N4 C34 122.70(12) . . ?
C47 N5 C46 116.10(12) . . ?
C47 N5 C53 111.06(12) . . ?
C53 N5 C46 132.81(13) . . ?
C47 N6 C48 110.11(12) . . ?
C47 N6 C54 126.30(13) . . ?
C48 N6 C54 123.43(12) . . ?
Ir1 C1 H1 45.4(11) . . ?
C2 C1 Ir1 127.94(11) . . ?
C2 C1 H1 115.9(12) . . ?
C2 C1 C6 120.78(15) . . ?
C6 C1 Ir1 105.16(10) . . ?
C6 C1 H1 120.0(12) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.64(15) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.32(16) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.33(16) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.44(16) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 N1 117.13(14) . . ?
C5 C6 N1 123.38(14) . . ?
C5 C6 C1 119.44(14) . . ?
N1 C7 Ir1 117.49(10) . . ?
N2 C7 Ir1 137.04(11) . . ?
N2 C7 N1 105.33(13) . . ?
C9 C8 N2 129.92(15) . . ?
C13 C8 N2 107.42(13) . . ?
C13 C8 C9 122.65(15) . . ?
C8 C9 H9 121.7 . . ?
C10 C9 C8 116.56(16) . . ?
C10 C9 H9 121.7 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.14(16) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 118.8 . . ?
C12 C11 C10 122.37(17) . . ?
C12 C11 H11 118.8 . . ?
C11 C12 H12 121.8 . . ?
C11 C12 C13 116.45(16) . . ?
C13 C12 H12 121.8 . . ?
C8 C13 N1 105.20(13) . . ?
C8 C13 C12 120.78(15) . . ?
C12 C13 N1 133.95(15) . . ?
N2 C14 H14A 108.9 . . ?
N2 C14 H14B 108.9 . . ?
N2 C14 C15 113.37(13) . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C16 C15 C14 122.74(14) . . ?
C16 C15 C20 119.09(15) . . ?
C20 C15 C14 118.17(14) . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.18(16) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.30(17) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.83(17) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.09(18) . . ?
C20 C19 H19 120.0 . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.49(17) . . ?
C19 C20 H20 119.8 . . ?
C22 C21 Ir1 128.61(11) . . ?
C22 C21 C26 115.61(14) . . ?
C26 C21 Ir1 115.63(10) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 C21 122.19(15) . . ?
C23 C22 H22 118.9 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 119.92(15) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 119.94(16) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.5 . . ?
C26 C25 C24 118.94(15) . . ?
C26 C25 H25 120.5 . . ?
C21 C26 N3 113.18(13) . . ?
C25 C26 N3 123.54(14) . . ?
C25 C26 C21 123.28(14) . . ?
N3 C27 Ir1 115.57(10) . . ?
N4 C27 Ir1 138.03(12) . . ?
N4 C27 N3 106.25(12) . . ?
C29 C28 N4 129.99(16) . . ?
C29 C28 C33 123.00(16) . . ?
C33 C28 N4 107.01(13) . . ?
C28 C29 H29 121.9 . . ?
C30 C29 C28 116.26(17) . . ?
C30 C29 H29 121.9 . . ?
C29 C30 H30 119.3 . . ?
C29 C30 C31 121.33(16) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 119.0 . . ?
C32 C31 C30 122.08(17) . . ?
C32 C31 H31 119.0 . . ?
C31 C32 H32 121.3 . . ?
C31 C32 C33 117.31(17) . . ?
C33 C32 H32 121.3 . . ?
N3 C33 C28 105.72(13) . . ?
N3 C33 C32 134.23(15) . . ?
C28 C33 C32 120.03(14) . . ?
N4 C34 H34A 108.7 . . ?
N4 C34 H34B 108.7 . . ?
N4 C34 C35 114.19(13) . . ?
H34A C34 H34B 107.6 . . ?
C35 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
C36 C35 C34 118.19(15) . . ?
C40 C35 C34 122.99(15) . . ?
C40 C35 C36 118.79(16) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.17(19) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.48(19) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 119.97(18) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C40 119.79(19) . . ?
C40 C39 H39 120.1 . . ?
C35 C40 C39 120.76(17) . . ?
C35 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C42 C41 Ir1 127.64(11) . . ?
C42 C41 C46 116.34(14) . . ?
C46 C41 Ir1 116.01(10) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 C41 121.59(15) . . ?
C43 C42 H42 119.2 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.20(14) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 119.93(15) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.5 . . ?
C46 C45 C44 119.10(15) . . ?
C46 C45 H45 120.5 . . ?
C41 C46 N5 113.46(13) . . ?
C45 C46 N5 123.80(13) . . ?
C45 C46 C41 122.74(13) . . ?
N5 C47 Ir1 115.66(10) . . ?
N6 C47 Ir1 137.80(11) . . ?
N6 C47 N5 106.54(12) . . ?
C49 C48 N6 130.20(14) . . ?
C49 C48 C53 122.68(15) . . ?
C53 C48 N6 107.09(12) . . ?
C48 C49 H49 121.7 . . ?
C50 C49 C48 116.50(15) . . ?
C50 C49 H49 121.7 . . ?
C49 C50 H50 119.3 . . ?
C49 C50 C51 121.49(15) . . ?
C51 C50 H50 119.3 . . ?
C50 C51 H51 119.1 . . ?
C52 C51 C50 121.80(16) . . ?
C52 C51 H51 119.1 . . ?
C51 C52 H52 121.5 . . ?
C53 C52 C51 117.00(15) . . ?
C53 C52 H52 121.5 . . ?
C48 C53 N5 105.16(13) . . ?
C52 C53 N5 134.31(14) . . ?
C52 C53 C48 120.52(14) . . ?
N6 C54 H54A 108.7 . . ?
N6 C54 H54B 108.7 . . ?
N6 C54 C55 114.36(13) . . ?
H54A C54 H54B 107.6 . . ?
C55 C54 H54A 108.7 . . ?
C55 C54 H54B 108.7 . . ?
C56 C55 C54 119.99(16) . . ?
C60 C55 C54 120.81(15) . . ?
C60 C55 C56 119.17(17) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 C55 120.15(19) . . ?
C57 C56 H56 119.9 . . ?
C56 C57 H57 119.9 . . ?
C58 C57 C56 120.13(19) . . ?
C58 C57 H57 119.9 . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C59 120.0(2) . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.1(2) . . ?
C60 C59 H59 120.0 . . ?
C55 C60 H60 119.8 . . ?
C59 C60 C55 120.44(19) . . ?
C59 C60 H60 119.8 . . ?
O1 S1 N7 108.84(10) . . ?
O1 S1 C61 102.64(10) . . ?
O2 S1 O1 119.24(11) . . ?
O2 S1 N7 116.75(9) . . ?
O2 S1 C61 104.05(10) . . ?
N7 S1 C61 102.73(10) . . ?
O3 S2 O4 118.75(10) . . ?
O3 S2 N7 108.40(10) . . ?
O3 S2 C62 102.82(9) . . ?
O4 S2 N7 117.52(9) . . ?
O4 S2 C62 103.42(8) . . ?
N7 S2 C62 103.47(8) . . ?
S1 N7 S2 127.20(11) . . ?
F1 C61 S1 111.70(14) . . ?
F1 C61 F2 108.40(17) . . ?
F1 C61 F3 107.84(18) . . ?
F2 C61 S1 109.69(15) . . ?
F2 C61 F3 107.63(18) . . ?
F3 C61 S1 111.45(14) . . ?
F4 C62 S2 112.77(12) . . ?
F4 C62 F6 107.17(15) . . ?
F5 C62 S2 112.49(12) . . ?
F5 C62 F4 108.30(16) . . ?
F5 C62 F6 107.00(15) . . ?
F6 C62 S2 108.81(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 C1 C2 C3 149.97(12) . . . . ?
Ir1 C1 C6 N1 22.76(15) . . . . ?
Ir1 C1 C6 C5 -154.75(12) . . . . ?
Ir1 C21 C22 C23 -178.61(13) . . . . ?
Ir1 C21 C26 N3 0.25(17) . . . . ?
Ir1 C21 C26 C25 179.57(13) . . . . ?
Ir1 C41 C42 C43 -176.59(13) . . . . ?
Ir1 C41 C46 N5 -2.58(17) . . . . ?
Ir1 C41 C46 C45 176.97(13) . . . . ?
N2 C8 C9 C10 178.30(16) . . . . ?
N2 C8 C13 N1 0.79(16) . . . . ?
N2 C8 C13 C12 -176.59(14) . . . . ?
N2 C14 C15 C16 -1.3(2) . . . . ?
N2 C14 C15 C20 178.52(15) . . . . ?
N4 C28 C29 C30 178.78(16) . . . . ?
N4 C28 C33 N3 -0.61(17) . . . . ?
N4 C28 C33 C32 -179.15(14) . . . . ?
N4 C34 C35 C36 157.86(14) . . . . ?
N4 C34 C35 C40 -24.1(2) . . . . ?
N6 C48 C49 C50 177.93(16) . . . . ?
N6 C48 C53 N5 -0.32(17) . . . . ?
N6 C48 C53 C52 -179.46(15) . . . . ?
N6 C54 C55 C56 -136.71(15) . . . . ?
N6 C54 C55 C60 45.2(2) . . . . ?
C1 C2 C3 C4 -1.2(2) . . . . ?
C2 C1 C6 N1 177.30(13) . . . . ?
C2 C1 C6 C5 -0.2(2) . . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
C3 C4 C5 C6 2.3(3) . . . . ?
C4 C5 C6 N1 -179.12(15) . . . . ?
C4 C5 C6 C1 -1.8(2) . . . . ?
C6 N1 C7 Ir1 8.42(17) . . . . ?
C6 N1 C7 N2 -175.18(12) . . . . ?
C6 N1 C13 C8 174.88(14) . . . . ?
C6 N1 C13 C12 -8.2(3) . . . . ?
C6 C1 C2 C3 1.7(2) . . . . ?
C7 N1 C6 C1 -23.3(2) . . . . ?
C7 N1 C6 C5 154.13(15) . . . . ?
C7 N1 C13 C8 -1.45(16) . . . . ?
C7 N1 C13 C12 175.42(17) . . . . ?
C7 N2 C8 C9 -178.62(16) . . . . ?
C7 N2 C8 C13 0.14(17) . . . . ?
C7 N2 C14 C15 99.67(17) . . . . ?
C8 N2 C7 Ir1 174.30(12) . . . . ?
C8 N2 C7 N1 -1.01(16) . . . . ?
C8 N2 C14 C15 -77.04(18) . . . . ?
C8 C9 C10 C11 -1.2(3) . . . . ?
C9 C8 C13 N1 179.65(14) . . . . ?
C9 C8 C13 C12 2.3(2) . . . . ?
C9 C10 C11 C12 0.9(3) . . . . ?
C10 C11 C12 C13 1.1(3) . . . . ?
C11 C12 C13 N1 -179.06(16) . . . . ?
C11 C12 C13 C8 -2.6(2) . . . . ?
C13 N1 C6 C1 160.68(14) . . . . ?
C13 N1 C6 C5 -21.9(2) . . . . ?
C13 N1 C7 Ir1 -174.87(9) . . . . ?
C13 N1 C7 N2 1.53(16) . . . . ?
C13 C8 C9 C10 -0.3(2) . . . . ?
C14 N2 C7 Ir1 -2.7(2) . . . . ?
C14 N2 C7 N1 -178.04(13) . . . . ?
C14 N2 C8 C9 -1.5(2) . . . . ?
C14 N2 C8 C13 177.28(13) . . . . ?
C14 C15 C16 C17 -179.49(16) . . . . ?
C14 C15 C20 C19 179.23(17) . . . . ?
C15 C16 C17 C18 0.2(3) . . . . ?
C16 C15 C20 C19 -1.0(3) . . . . ?
C16 C17 C18 C19 -0.9(3) . . . . ?
C17 C18 C19 C20 0.7(3) . . . . ?
C18 C19 C20 C15 0.3(3) . . . . ?
C20 C15 C16 C17 0.7(3) . . . . ?
C21 C22 C23 C24 0.6(3) . . . . ?
C22 C21 C26 N3 -175.78(13) . . . . ?
C22 C21 C26 C25 3.5(2) . . . . ?
C22 C23 C24 C25 2.0(3) . . . . ?
C23 C24 C25 C26 -1.7(3) . . . . ?
C24 C25 C26 N3 178.07(15) . . . . ?
C24 C25 C26 C21 -1.2(3) . . . . ?
C26 N3 C27 Ir1 -3.78(17) . . . . ?
C26 N3 C27 N4 179.84(12) . . . . ?
C26 N3 C33 C28 -179.65(15) . . . . ?
C26 N3 C33 C32 -1.4(3) . . . . ?
C26 C21 C22 C23 -3.2(2) . . . . ?
C27 N3 C26 C21 2.30(19) . . . . ?
C27 N3 C26 C25 -177.02(15) . . . . ?
C27 N3 C33 C28 0.64(17) . . . . ?
C27 N3 C33 C32 178.87(17) . . . . ?
C27 N4 C28 C29 -178.59(16) . . . . ?
C27 N4 C28 C33 0.40(17) . . . . ?
C27 N4 C34 C35 -91.44(18) . . . . ?
C28 N4 C27 Ir1 -175.11(13) . . . . ?
C28 N4 C27 N3 0.00(16) . . . . ?
C28 N4 C34 C35 84.56(18) . . . . ?
C28 C29 C30 C31 0.1(3) . . . . ?
C29 C28 C33 N3 178.46(15) . . . . ?
C29 C28 C33 C32 -0.1(2) . . . . ?
C29 C30 C31 C32 0.0(3) . . . . ?
C30 C31 C32 C33 -0.2(3) . . . . ?
C31 C32 C33 N3 -177.85(17) . . . . ?
C31 C32 C33 C28 0.2(2) . . . . ?
C33 N3 C26 C21 -177.40(15) . . . . ?
C33 N3 C26 C25 3.3(3) . . . . ?
C33 N3 C27 Ir1 175.97(10) . . . . ?
C33 N3 C27 N4 -0.40(17) . . . . ?
C33 C28 C29 C30 -0.1(2) . . . . ?
C34 N4 C27 Ir1 1.3(3) . . . . ?
C34 N4 C27 N3 176.41(14) . . . . ?
C34 N4 C28 C29 4.8(3) . . . . ?
C34 N4 C28 C33 -176.20(14) . . . . ?
C34 C35 C36 C37 179.11(16) . . . . ?
C34 C35 C40 C39 179.72(15) . . . . ?
C35 C36 C37 C38 1.1(3) . . . . ?
C36 C35 C40 C39 -2.3(2) . . . . ?
C36 C37 C38 C39 -1.9(3) . . . . ?
C37 C38 C39 C40 0.6(3) . . . . ?
C38 C39 C40 C35 1.5(3) . . . . ?
C40 C35 C36 C37 1.0(3) . . . . ?
C41 C42 C43 C44 -1.8(3) . . . . ?
C42 C41 C46 N5 177.21(14) . . . . ?
C42 C41 C46 C45 -3.2(2) . . . . ?
C42 C43 C44 C45 -0.7(3) . . . . ?
C43 C44 C45 C46 1.2(3) . . . . ?
C44 C45 C46 N5 -179.59(16) . . . . ?
C44 C45 C46 C41 0.9(3) . . . . ?
C46 N5 C47 Ir1 4.07(17) . . . . ?
C46 N5 C47 N6 -176.37(13) . . . . ?
C46 N5 C53 C48 176.81(15) . . . . ?
C46 N5 C53 C52 -4.2(3) . . . . ?
C46 C41 C42 C43 3.6(2) . . . . ?
C47 N5 C46 C41 -0.99(19) . . . . ?
C47 N5 C46 C45 179.47(15) . . . . ?
C47 N5 C53 C48 -0.87(17) . . . . ?
C47 N5 C53 C52 178.11(18) . . . . ?
C47 N6 C48 C49 -176.65(17) . . . . ?
C47 N6 C48 C53 1.41(17) . . . . ?
C47 N6 C54 C55 87.73(19) . . . . ?
C48 N6 C47 Ir1 177.49(13) . . . . ?
C48 N6 C47 N5 -1.92(17) . . . . ?
C48 N6 C54 C55 -97.27(17) . . . . ?
C48 C49 C50 C51 0.9(3) . . . . ?
C49 C48 C53 N5 177.92(15) . . . . ?
C49 C48 C53 C52 -1.2(2) . . . . ?
C49 C50 C51 C52 -0.8(3) . . . . ?
C50 C51 C52 C53 -0.2(3) . . . . ?
C51 C52 C53 N5 -177.61(17) . . . . ?
C51 C52 C53 C48 1.2(3) . . . . ?
C53 N5 C46 C41 -178.58(15) . . . . ?
C53 N5 C46 C45 1.9(3) . . . . ?
C53 N5 C47 Ir1 -177.83(10) . . . . ?
C53 N5 C47 N6 1.73(17) . . . . ?
C53 C48 C49 C50 0.1(3) . . . . ?
C54 N6 C47 Ir1 -6.9(3) . . . . ?
C54 N6 C47 N5 173.64(14) . . . . ?
C54 N6 C48 C49 7.6(3) . . . . ?
C54 N6 C48 C53 -174.31(14) . . . . ?
C54 C55 C56 C57 179.00(15) . . . . ?
C54 C55 C60 C59 -179.70(16) . . . . ?
C55 C56 C57 C58 1.0(3) . . . . ?
C56 C55 C60 C59 2.2(3) . . . . ?
C56 C57 C58 C59 1.6(3) . . . . ?
C57 C58 C59 C60 -2.3(3) . . . . ?
C58 C59 C60 C55 0.4(3) . . . . ?
C60 C55 C56 C57 -2.9(2) . . . . ?
O1 S1 N7 S2 -149.65(13) . . . . ?
O1 S1 C61 F1 -55.95(18) . . . . ?
O1 S1 C61 F2 64.26(16) . . . . ?
O1 S1 C61 F3 -176.65(16) . . . . ?
O2 S1 N7 S2 -11.07(18) . . . . ?
O2 S1 C61 F1 179.15(16) . . . . ?
O2 S1 C61 F2 -60.64(16) . . . . ?
O2 S1 C61 F3 58.45(18) . . . . ?
O3 S2 N7 S1 148.61(13) . . . . ?
O3 S2 C62 F4 83.19(16) . . . . ?
O3 S2 C62 F5 -153.97(15) . . . . ?
O3 S2 C62 F6 -35.58(15) . . . . ?
O4 S2 N7 S1 10.47(17) . . . . ?
O4 S2 C62 F4 -152.66(14) . . . . ?
O4 S2 C62 F5 -29.82(16) . . . . ?
O4 S2 C62 F6 88.57(14) . . . . ?
N7 S1 C61 F1 57.00(17) . . . . ?
N7 S1 C61 F2 177.21(14) . . . . ?
N7 S1 C61 F3 -63.71(17) . . . . ?
N7 S2 C62 F4 -29.60(16) . . . . ?
N7 S2 C62 F5 93.25(15) . . . . ?
N7 S2 C62 F6 -148.36(13) . . . . ?
C61 S1 N7 S2 102.05(13) . . . . ?
C62 S2 N7 S1 -102.72(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.542
_oxdiff_exptl_absorpt_empirical_full_min 0.711
####################################################################### 
# 
# 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_ag402_twin1_hklf5_sq
_database_code_depnum_ccdc_archive 'CCDC 2225294'
loop_
_audit_author_name
_audit_author_address
'Farzaneh Fadaei Tirani'
;EPFL
Switzerland
;
_audit_update_record             
;
2023-02-01 deposited with the CCDC.	2023-02-08 downloaded from the CCDC.
;
_audit_creation_date             2023-02-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
# start Validation Reply Form
_vrf_THETM01_ag402_twin1_hklf5_sq 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal was weakly-diffracting, perhaps also because of
          [100] channels in the structure.
          The resolution reported is the best which could be achieved,
          even though the crystal data were collected up to 0.83 
		  Angstrom resolution, the crystal (the largest available)
		  still diffracted quite weakly at high angle, possibly 
		  because of the big number of disordered solvent molecules.
;
_vrf_PLAT088_ag402_twin1_hklf5_sq 
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.79 Note  
RESPONSE: Due to poor quality of the crystal, there were no reflections
          beyond d(min)=1.1 Angstrom.
;
_vrf_PLAT342_ag402_twin1_hklf5_sq 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.04122 Ang.  
RESPONSE: The lack of high resolution data affected the precision
		  on the C-C bonds. The enhanced rigid-bond restraint RIGU was
		  applied to all the atoms. However, this does not indicate an
		  incorrect atom-type assignment.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C44 H34 F3 Ir N6 O2, C2 F3 O2, C6 H16 N, 2.5[C5H12]'
_chemical_formula_sum            'C52 H50 F6 Ir N7 O4'
_chemical_formula_weight         1143.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C52 H50 F6 Ir N7 O4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.2601(8)
_cell_length_b                   37.467(3)
_cell_length_c                   16.6652(12)
_cell_angle_alpha                90
_cell_angle_beta                 102.416(9)
_cell_angle_gamma                90
_cell_volume                     5646.7(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3930
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      60.1380
_cell_measurement_theta_min      2.3060
_shelx_estimated_absorpt_T_max   0.833
_shelx_estimated_absorpt_T_min   0.439
_exptl_absorpt_coefficient_mu    5.137
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.75a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on Gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics
as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2296
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0204
0 1 0 0.0162
1 0 0 0.0888
-1 0 0 0.0888
0 0 1 0.0121
0 2 1 0.0133
0 -2 -1 0.0233
0 2 -1 0.0306

_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.037
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0071 -1.0012 -0.0025 -0.0333 -0.0030 -0.0241
0.0071 1.0012 0.0025 0.0333 0.0030 0.0241
0.9986 -0.1332 -0.0025 -0.0299 -0.1560 0.0606
-0.9986 0.1332 0.0025 0.0299 0.1560 -0.0606
0.0001 -0.0275 0.9982 -0.0556 0.0176 0.0744
0.0144 1.9748 1.0032 0.0110 0.0237 0.1227
-0.0144 -1.9748 -1.0032 -0.0110 -0.0237 -0.1227
0.0141 2.0298 -0.9933 0.1221 -0.0115 -0.0261

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0880
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6384
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        44.586
_diffrn_reflns_theta_max         44.586
_diffrn_reflns_theta_min         2.960
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     10.00  36.00   0.50   20.00    --   59.56 -30.00 -30.00   52
  2  ω     11.00  36.00   0.50   20.00    --   59.56 -30.00  30.00   50
  3  ω     10.00  35.00   0.50   20.00    --   59.56 -30.00  60.00   50
  4  ω     69.00 108.00   0.50   20.00    --   59.56  30.00 -90.00   78
  5  ω     10.00  35.00   0.50   20.00    --   59.56 -30.00 -90.00   50
  6  ω     10.00  37.00   0.50   20.00    --   59.56 -30.00  90.00   54
  7  ω     44.00  78.00   0.50   20.00    --   73.45 -95.00 150.00   68
  8  ω     52.00  77.00   0.50   20.00    --   73.45 -95.00-180.00   50
  9  ω     77.00 112.00   0.50   20.00    --   73.45  30.00  60.00   70
 10  ω   -118.00 -75.00   0.50   20.00    --  -73.91 -30.00 -30.00   86
 11  ω   -118.00 -78.00   0.50   20.00    --  -73.91-125.00   0.00   80
 12  ω   -101.00 -75.00   0.50   20.00    --  -73.91-125.00 -30.00   52
 13  ω   -113.00 -88.00   0.50   20.00    --  -73.91-125.00-150.00   50
 14  ω   -104.00 -31.00   0.50   20.00    --  -73.91 125.00-150.00  146
 15  ω   -118.00 -80.00   0.50   20.00    --  -75.95 -30.00 150.00   76
 16  ω     50.00  90.00   0.50   20.00    --   80.01 -95.00 120.00   80
 17  ω     81.00 112.00   0.50   20.00    --   80.01 125.00  60.00   62
 18  ω     87.00 120.00   0.50   20.00    --   80.01 125.00-180.00   66
 19  ω     98.00 124.00   0.50   20.00    --   80.01 125.00 150.00   52
 20  ω     49.00  91.00   0.50   20.00    --   80.01 -95.00-150.00   84
 21  ω     42.00  86.00   0.50   20.00    --   80.01 -95.00 -30.00   88
 22  ω     83.00 122.00   0.50   20.00    --   80.01  30.00   0.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0256187000
_diffrn_orient_matrix_UB_12      0.0335383000
_diffrn_orient_matrix_UB_13      -0.0547385000
_diffrn_orient_matrix_UB_21      -0.1555936000
_diffrn_orient_matrix_UB_22      0.0040981000
_diffrn_orient_matrix_UB_23      0.0177808000
_diffrn_orient_matrix_UB_31      0.0640460000
_diffrn_orient_matrix_UB_32      0.0234749000
_diffrn_orient_matrix_UB_33      0.0751604000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4301
_reflns_number_total             6384
_reflns_special_details          
;
 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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.75a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.75a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.75a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         2.025
_refine_diff_density_min         -1.495
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         6384
_refine_ls_number_restraints     1034
_refine_ls_R_factor_all          0.1429
_refine_ls_R_factor_gt           0.1021
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2574
_refine_ls_wR_factor_ref         0.2932
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.564(5)
 0.436(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 O4-C51
 1.4 with sigma of 0.02
 C52-F6 = C52-F4
 1.34 with sigma of 0.02
 C51-C52
 1.57 with sigma of 0.02
 C52-F5
 1.36 with sigma of 0.02
 C51-F6
 2.41 with sigma of 0.04
 C51-F5
 2.38 with sigma of 0.04
 O4-C52 = C51-F4
 2.43 with sigma of 0.04
 O4-C51 \\sim C51-O3
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Ternary CH refined with riding coordinates:
 N7(H7)
6.b Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C47(H47A,H47B), C49(H49A,H49B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C17(H17), C18(H18), C19(H19), C23(H23), C24(H24), C25(H25), C26(H26),
  C31(H31), C32(H32), C33(H33), C34(H34), C37(H37), C38(H38), C39(H39),
 C40(H40), C41(H41)
6.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C28(H28A,H28B,H28C), C42(H42A,H42B,H42C), C46(H46A,H46B,
 H46C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.78618(15) 0.68613(3) 0.61305(7) 0.0454(6) Uani 1 1 d . . . . .
F1 F 1.1068(19) 0.7905(5) 0.6251(10) 0.086(5) Uani 1 1 d . U . . .
F2 F 1.2326(19) 0.7424(5) 0.6298(10) 0.090(5) Uani 1 1 d . U . . .
F3 F 1.251(2) 0.7727(5) 0.7356(10) 0.096(5) Uani 1 1 d . U . . .
O1 O 0.9322(19) 0.7321(4) 0.6248(10) 0.049(4) Uani 1 1 d . U . . .
O2 O 1.025(2) 0.7349(5) 0.7634(11) 0.061(5) Uani 1 1 d . U . . .
N1 N 0.781(2) 0.6449(5) 0.4664(12) 0.053(4) Uani 1 1 d . U . . .
N2 N 0.882(3) 0.6955(5) 0.4424(13) 0.052(4) Uani 1 1 d . U . . .
N3 N 0.887(2) 0.6615(6) 0.7819(12) 0.052(4) Uani 1 1 d . U . . .
N4 N 0.678(3) 0.6872(5) 0.7864(13) 0.053(4) Uani 1 1 d . U . . .
N5 N 0.502(2) 0.7202(6) 0.5031(12) 0.047(4) Uani 1 1 d . U . . .
N6 N 0.597(2) 0.7549(6) 0.6040(12) 0.046(4) Uani 1 1 d . U . . .
C1 C 0.684(3) 0.6390(7) 0.5889(17) 0.058(4) Uani 1 1 d . U . . .
C2 C 0.602(3) 0.6182(7) 0.6291(16) 0.055(5) Uani 1 1 d . U . . .
H2 H 0.585871 0.627576 0.679365 0.066 Uiso 1 1 calc R U . . .
C3 C 0.541(3) 0.5856(7) 0.6066(16) 0.057(5) Uani 1 1 d . U . . .
H3 H 0.489284 0.573168 0.641619 0.068 Uiso 1 1 calc R U . . .
C4 C 0.554(3) 0.5707(7) 0.5319(15) 0.054(5) Uani 1 1 d . U . . .
H4 H 0.509466 0.548458 0.513103 0.065 Uiso 1 1 calc R U . . .
C5 C 0.638(3) 0.5909(7) 0.4853(16) 0.055(5) Uani 1 1 d . U . . .
H5 H 0.653198 0.582095 0.434210 0.067 Uiso 1 1 calc R U . . .
C6 C 0.697(3) 0.6229(7) 0.5144(16) 0.055(4) Uani 1 1 d . U . . .
C7 C 0.815(3) 0.6793(7) 0.4973(16) 0.049(4) Uani 1 1 d . U . . .
C8 C 0.828(3) 0.6393(7) 0.3905(16) 0.057(4) Uani 1 1 d . U . . .
C9 C 0.831(3) 0.6106(7) 0.3428(16) 0.061(5) Uani 1 1 d . U . . .
H9 H 0.797280 0.587725 0.355248 0.073 Uiso 1 1 calc R U . . .
C10 C 0.891(3) 0.6172(7) 0.2720(16) 0.063(5) Uani 1 1 d . U . . .
H10 H 0.886864 0.598823 0.232400 0.075 Uiso 1 1 calc R U . . .
C11 C 0.953(3) 0.6498(7) 0.2591(16) 0.061(5) Uani 1 1 d . U . . .
H11 H 0.994502 0.652913 0.211967 0.073 Uiso 1 1 calc R U . . .
C12 C 0.958(3) 0.6776(7) 0.3129(17) 0.059(5) Uani 1 1 d . U . . .
H12 H 1.002501 0.699732 0.304652 0.071 Uiso 1 1 calc R U . . .
C13 C 0.895(3) 0.6724(7) 0.3788(16) 0.054(4) Uani 1 1 d . U . . .
C14 C 0.933(3) 0.7323(7) 0.4479(15) 0.058(7) Uani 1 1 d . U . . .
H14A H 0.867254 0.746671 0.406237 0.087 Uiso 1 1 calc R U . . .
H14B H 1.033637 0.733204 0.438468 0.087 Uiso 1 1 calc R U . . .
H14C H 0.932126 0.741718 0.502634 0.087 Uiso 1 1 calc R U . . .
C15 C 0.980(3) 0.6588(7) 0.6546(15) 0.050(4) Uani 1 1 d . U . . .
C16 C 1.094(3) 0.6486(7) 0.6167(15) 0.049(5) Uani 1 1 d . U . . .
H16 H 1.084495 0.652837 0.559570 0.059 Uiso 1 1 calc R U . . .
C17 C 1.220(3) 0.6326(7) 0.6600(16) 0.055(5) Uani 1 1 d . U . . .
H17 H 1.296538 0.627802 0.631735 0.066 Uiso 1 1 calc R U . . .
C18 C 1.244(3) 0.6226(7) 0.7440(16) 0.057(5) Uani 1 1 d . U . . .
H18 H 1.330315 0.610064 0.770447 0.068 Uiso 1 1 calc R U . . .
C19 C 1.132(3) 0.6325(7) 0.7866(16) 0.052(5) Uani 1 1 d . U . . .
H19 H 1.140795 0.627131 0.843181 0.063 Uiso 1 1 calc R U . . .
C20 C 1.008(3) 0.6503(7) 0.7417(15) 0.049(4) Uani 1 1 d . U . . .
C21 C 0.775(3) 0.6802(7) 0.7311(16) 0.050(4) Uani 1 1 d . U . . .
C22 C 0.865(3) 0.6569(8) 0.8607(16) 0.059(4) Uani 1 1 d . U . . .
C23 C 0.944(3) 0.6425(7) 0.9317(16) 0.064(5) Uani 1 1 d . U . . .
H23 H 1.036273 0.631253 0.932824 0.077 Uiso 1 1 calc R U . . .
C24 C 0.889(3) 0.6445(8) 1.0006(17) 0.074(5) Uani 1 1 d . U . . .
H24 H 0.942909 0.634188 1.050173 0.088 Uiso 1 1 calc R U . . .
C25 C 0.754(4) 0.6618(9) 0.9992(18) 0.077(5) Uani 1 1 d . U . . .
H25 H 0.721563 0.664253 1.049255 0.093 Uiso 1 1 calc R U . . .
C26 C 0.665(4) 0.6755(8) 0.9265(17) 0.068(5) Uani 1 1 d . U . . .
H26 H 0.568938 0.685077 0.923606 0.082 Uiso 1 1 calc R U . . .
C27 C 0.730(3) 0.6736(8) 0.8610(17) 0.059(4) Uani 1 1 d . U . . .
C28 C 0.530(3) 0.7019(7) 0.7555(15) 0.053(6) Uani 1 1 d . U . . .
H28A H 0.521187 0.724947 0.782028 0.079 Uiso 1 1 calc R U . . .
H28B H 0.455339 0.685400 0.767862 0.079 Uiso 1 1 calc R U . . .
H28C H 0.513362 0.705324 0.695905 0.079 Uiso 1 1 calc R U . . .
C29 C 0.612(3) 0.7205(7) 0.5757(16) 0.051(4) Uani 1 1 d . U . . .
C30 C 0.422(3) 0.7520(7) 0.4895(15) 0.043(4) Uani 1 1 d . U . . .
C31 C 0.311(3) 0.7634(7) 0.4313(15) 0.045(5) Uani 1 1 d . U . . .
H31 H 0.270636 0.748123 0.386452 0.054 Uiso 1 1 calc R U . . .
C32 C 0.251(3) 0.7978(7) 0.4349(16) 0.048(5) Uani 1 1 d . U . . .
H32 H 0.169658 0.805792 0.394168 0.058 Uiso 1 1 calc R U . . .
C33 C 0.316(3) 0.8195(7) 0.5001(16) 0.048(5) Uani 1 1 d . U . . .
H33 H 0.281070 0.843199 0.502802 0.057 Uiso 1 1 calc R U . . .
C34 C 0.429(3) 0.8074(7) 0.5604(16) 0.049(5) Uani 1 1 d . U . . .
H34 H 0.467038 0.822002 0.606726 0.059 Uiso 1 1 calc R U . . .
C35 C 0.490(3) 0.7732(7) 0.5539(15) 0.044(4) Uani 1 1 d . U . . .
C36 C 0.453(3) 0.6902(7) 0.4530(17) 0.052(4) Uani 1 1 d . U . . .
C37 C 0.359(3) 0.6656(8) 0.4705(17) 0.057(5) Uani 1 1 d . U . . .
H37 H 0.328778 0.668267 0.520992 0.069 Uiso 1 1 calc R U . . .
C38 C 0.302(3) 0.6362(8) 0.4217(18) 0.067(5) Uani 1 1 d . U . . .
H38 H 0.237683 0.619080 0.437135 0.081 Uiso 1 1 calc R U . . .
C39 C 0.350(3) 0.6347(8) 0.3502(19) 0.071(5) Uani 1 1 d . U . . .
H39 H 0.309138 0.616268 0.312820 0.086 Uiso 1 1 calc R U . . .
C40 C 0.450(3) 0.6571(7) 0.3263(18) 0.065(5) Uani 1 1 d . U . . .
H40 H 0.483179 0.653205 0.276837 0.078 Uiso 1 1 calc R U . . .
C41 C 0.503(3) 0.6862(7) 0.3785(16) 0.054(5) Uani 1 1 d . U . . .
H41 H 0.570325 0.702797 0.364127 0.065 Uiso 1 1 calc R U . . .
C42 C 0.694(3) 0.7692(7) 0.6795(14) 0.056(7) Uani 1 1 d . U . . .
H42A H 0.758763 0.750212 0.707154 0.084 Uiso 1 1 calc R U . . .
H42B H 0.633493 0.778391 0.716414 0.084 Uiso 1 1 calc R U . . .
H42C H 0.754590 0.788632 0.664753 0.084 Uiso 1 1 calc R U . . .
C43 C 1.021(3) 0.7401(7) 0.6942(19) 0.057(4) Uani 1 1 d . U . . .
C44 C 1.154(4) 0.7622(9) 0.6683(19) 0.067(5) Uani 1 1 d . U . . .
F4 F 0.434(3) 0.5030(7) 0.2408(18) 0.175(9) Uani 1 1 d D U . . .
F5 F 0.519(3) 0.5521(6) 0.2939(17) 0.161(8) Uani 1 1 d D U . . .
F6 F 0.501(3) 0.5111(7) 0.3799(17) 0.173(8) Uani 1 1 d D U . . .
O3 O 0.683(3) 0.4699(7) 0.282(2) 0.162(9) Uani 1 1 d D U . . .
O4 O 0.791(3) 0.5175(7) 0.3544(19) 0.148(9) Uani 1 1 d D U . . .
C51 C 0.687(3) 0.5035(8) 0.299(2) 0.152(8) Uani 1 1 d D U . . .
C52 C 0.530(3) 0.5159(9) 0.304(2) 0.152(7) Uani 1 1 d D U . . .
N7 N 0.970(4) 0.5231(7) 0.6604(17) 0.106(6) Uani 1 1 d . U . . .
H7 H 1.061620 0.510456 0.653218 0.128 Uiso 1 1 calc R U . . .
C45 C 0.971(4) 0.5605(9) 0.623(2) 0.105(7) Uani 1 1 d . U . . .
H45A H 0.871375 0.571116 0.613498 0.126 Uiso 1 1 calc R U . . .
H45B H 1.040607 0.576174 0.660471 0.126 Uiso 1 1 calc R U . . .
C46 C 1.020(4) 0.5572(9) 0.542(2) 0.107(9) Uani 1 1 d . U . . .
H46A H 0.954530 0.540386 0.505856 0.161 Uiso 1 1 calc R U . . .
H46B H 1.121708 0.548377 0.551682 0.161 Uiso 1 1 calc R U . . .
H46C H 1.014135 0.580593 0.515001 0.161 Uiso 1 1 calc R U . . .
C47 C 0.985(5) 0.5301(10) 0.756(2) 0.113(7) Uani 1 1 d . U . . .
H47A H 0.983793 0.506625 0.782829 0.136 Uiso 1 1 calc R U . . .
H47B H 1.083631 0.540803 0.777215 0.136 Uiso 1 1 calc R U . . .
C48 C 0.876(5) 0.5524(10) 0.780(2) 0.131(11) Uani 1 1 d . U . . .
H48A H 0.842066 0.570236 0.736864 0.196 Uiso 1 1 calc R U . . .
H48B H 0.920017 0.564382 0.831376 0.196 Uiso 1 1 calc R U . . .
H48C H 0.792632 0.537700 0.787095 0.196 Uiso 1 1 calc R U . . .
C49 C 0.844(4) 0.5028(9) 0.618(2) 0.102(7) Uani 1 1 d . U . . .
H49A H 0.843707 0.502831 0.558167 0.123 Uiso 1 1 calc R U . . .
H49B H 0.752690 0.514599 0.625200 0.123 Uiso 1 1 calc R U . . .
C50 C 0.845(4) 0.4641(8) 0.647(2) 0.111(10) Uani 1 1 d . U . . .
H50A H 0.787376 0.449276 0.603444 0.167 Uiso 1 1 calc R U . . .
H50B H 0.800529 0.463027 0.695651 0.167 Uiso 1 1 calc R U . . .
H50C H 0.946779 0.455334 0.661902 0.167 Uiso 1 1 calc R 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 O1 2.172(16) . ?
Ir1 C1 2.00(3) . ?
Ir1 C7 2.02(3) . ?
Ir1 C15 2.05(3) . ?
Ir1 C21 2.00(2) . ?
Ir1 C29 2.05(3) . ?
F1 C44 1.30(3) . ?
F2 C44 1.30(3) . ?
F3 C44 1.33(3) . ?
O1 C43 1.30(3) . ?
O2 C43 1.16(3) . ?
N1 C6 1.48(3) . ?
N1 C7 1.40(3) . ?
N1 C8 1.44(3) . ?
N2 C7 1.35(3) . ?
N2 C13 1.39(3) . ?
N2 C14 1.45(3) . ?
N3 C20 1.48(3) . ?
N3 C21 1.38(3) . ?
N3 C22 1.38(3) . ?
N4 C21 1.45(3) . ?
N4 C27 1.34(3) . ?
N4 C28 1.46(3) . ?
N5 C29 1.40(3) . ?
N5 C30 1.40(3) . ?
N5 C36 1.42(3) . ?
N6 C29 1.39(3) . ?
N6 C35 1.34(3) . ?
N6 C42 1.48(3) . ?
C1 C2 1.36(3) . ?
C1 C6 1.41(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.37(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.39(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.43(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.36(3) . ?
C8 C9 1.34(3) . ?
C8 C13 1.42(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.43(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.39(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.37(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.36(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.40(3) . ?
C15 C20 1.45(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.37(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.42(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.43(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.40(3) . ?
C22 C23 1.36(3) . ?
C22 C27 1.40(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.35(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.41(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.41(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.36(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 C31 1.32(3) . ?
C30 C35 1.38(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.41(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.39(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.36(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.41(3) . ?
C36 C37 1.34(3) . ?
C36 C41 1.42(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.40(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.36(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.38(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.41(3) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.62(4) . ?
F4 C52 1.32(2) . ?
F5 C52 1.37(2) . ?
F6 C52 1.36(2) . ?
O3 C51 1.29(2) . ?
O4 C51 1.292(18) . ?
C51 C52 1.55(2) . ?
N7 H7 1.0000 . ?
N7 C45 1.53(4) . ?
N7 C47 1.58(4) . ?
N7 C49 1.45(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.52(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.43(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.53(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ir1 O1 167.3(9) . . ?
C1 Ir1 C7 81.4(11) . . ?
C1 Ir1 C15 88.4(11) . . ?
C1 Ir1 C29 100.6(11) . . ?
C7 Ir1 O1 88.8(9) . . ?
C7 Ir1 C15 88.5(10) . . ?
C7 Ir1 C29 92.6(10) . . ?
C15 Ir1 O1 83.2(9) . . ?
C21 Ir1 O1 99.3(8) . . ?
C21 Ir1 C1 88.7(11) . . ?
C21 Ir1 C7 165.6(10) . . ?
C21 Ir1 C15 80.7(10) . . ?
C21 Ir1 C29 99.6(11) . . ?
C29 Ir1 O1 87.9(9) . . ?
C29 Ir1 C15 171.0(11) . . ?
C43 O1 Ir1 121.8(16) . . ?
C7 N1 C6 115(2) . . ?
C7 N1 C8 112(2) . . ?
C8 N1 C6 133(2) . . ?
C7 N2 C13 111(2) . . ?
C7 N2 C14 125(2) . . ?
C13 N2 C14 124(2) . . ?
C21 N3 C20 114(2) . . ?
C21 N3 C22 114(2) . . ?
C22 N3 C20 133(2) . . ?
C21 N4 C28 121(2) . . ?
C27 N4 C21 112(2) . . ?
C27 N4 C28 127(2) . . ?
C29 N5 C36 127(2) . . ?
C30 N5 C29 113(2) . . ?
C30 N5 C36 119(2) . . ?
C29 N6 C42 122(2) . . ?
C35 N6 C29 112(2) . . ?
C35 N6 C42 125(2) . . ?
C2 C1 Ir1 134(2) . . ?
C2 C1 C6 111(3) . . ?
C6 C1 Ir1 115(2) . . ?
C1 C2 H2 115.8 . . ?
C1 C2 C3 128(3) . . ?
C3 C2 H2 115.8 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 120(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 122.1 . . ?
C3 C4 C5 116(3) . . ?
C5 C4 H4 122.1 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 120(2) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 N1 113(2) . . ?
C5 C6 N1 121(2) . . ?
C5 C6 C1 126(3) . . ?
N1 C7 Ir1 113.7(17) . . ?
N2 C7 Ir1 140(2) . . ?
N2 C7 N1 105(2) . . ?
C9 C8 N1 133(3) . . ?
C9 C8 C13 124(3) . . ?
C13 C8 N1 102(2) . . ?
C8 C9 H9 122.9 . . ?
C8 C9 C10 114(3) . . ?
C10 C9 H9 122.9 . . ?
C9 C10 H10 119.0 . . ?
C11 C10 C9 122(3) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121(3) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 H12 121.2 . . ?
C13 C12 C11 118(3) . . ?
C13 C12 H12 121.2 . . ?
N2 C13 C8 109(2) . . ?
C12 C13 N2 130(3) . . ?
C12 C13 C8 121(2) . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 Ir1 133(2) . . ?
C16 C15 C20 114(2) . . ?
C20 C15 Ir1 113.5(18) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121(2) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 117.6 . . ?
C16 C17 C18 125(3) . . ?
C18 C17 H17 117.6 . . ?
C17 C18 H18 121.8 . . ?
C17 C18 C19 116(3) . . ?
C19 C18 H18 121.8 . . ?
C18 C19 H19 121.3 . . ?
C20 C19 C18 117(2) . . ?
C20 C19 H19 121.3 . . ?
C15 C20 N3 114(2) . . ?
C19 C20 N3 120(2) . . ?
C19 C20 C15 126(2) . . ?
N3 C21 Ir1 118.0(18) . . ?
N3 C21 N4 101(2) . . ?
N4 C21 Ir1 141(2) . . ?
N3 C22 C27 105(2) . . ?
C23 C22 N3 135(3) . . ?
C23 C22 C27 119(3) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 C22 119(3) . . ?
C24 C23 H23 120.5 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120(3) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 118.8 . . ?
C24 C25 C26 122(3) . . ?
C26 C25 H25 118.8 . . ?
C25 C26 H26 123.5 . . ?
C27 C26 C25 113(3) . . ?
C27 C26 H26 123.5 . . ?
N4 C27 C22 108(2) . . ?
N4 C27 C26 126(3) . . ?
C26 C27 C22 125(3) . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
N4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C29 Ir1 129.2(19) . . ?
N6 C29 Ir1 128(2) . . ?
N6 C29 N5 101(2) . . ?
C31 C30 N5 134(3) . . ?
C31 C30 C35 123(3) . . ?
C35 C30 N5 103(2) . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 121(3) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 121.2 . . ?
C33 C32 C31 118(3) . . ?
C33 C32 H32 121.2 . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121(3) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120(3) . . ?
C35 C34 H34 120.0 . . ?
N6 C35 C30 110(2) . . ?
N6 C35 C34 132(3) . . ?
C30 C35 C34 117(3) . . ?
N5 C36 C41 118(2) . . ?
C37 C36 N5 124(3) . . ?
C37 C36 C41 118(3) . . ?
C36 C37 H37 116.7 . . ?
C36 C37 C38 127(3) . . ?
C38 C37 H37 116.7 . . ?
C37 C38 H38 123.5 . . ?
C39 C38 C37 113(3) . . ?
C39 C38 H38 123.5 . . ?
C38 C39 H39 116.7 . . ?
C38 C39 C40 127(3) . . ?
C40 C39 H39 116.7 . . ?
C39 C40 H40 121.4 . . ?
C39 C40 C41 117(3) . . ?
C41 C40 H40 121.4 . . ?
C36 C41 H41 120.5 . . ?
C40 C41 C36 119(3) . . ?
C40 C41 H41 120.5 . . ?
N6 C42 H42A 109.5 . . ?
N6 C42 H42B 109.5 . . ?
N6 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O1 C43 C44 105(2) . . ?
O2 C43 O1 136(3) . . ?
O2 C43 C44 119(3) . . ?
F1 C44 F3 108(3) . . ?
F1 C44 C43 112(3) . . ?
F2 C44 F1 110(2) . . ?
F2 C44 F3 104(3) . . ?
F2 C44 C43 112(3) . . ?
F3 C44 C43 110(2) . . ?
O3 C51 O4 122(4) . . ?
O3 C51 C52 109(3) . . ?
O4 C51 C52 114(2) . . ?
F4 C52 F5 104(3) . . ?
F4 C52 F6 118(3) . . ?
F4 C52 C51 109(2) . . ?
F5 C52 C51 110(2) . . ?
F6 C52 F5 103(3) . . ?
F6 C52 C51 113(3) . . ?
C45 N7 H7 107.6 . . ?
C45 N7 C47 105(3) . . ?
C47 N7 H7 107.6 . . ?
C49 N7 H7 107.6 . . ?
C49 N7 C45 111(3) . . ?
C49 N7 C47 118(3) . . ?
N7 C45 H45A 110.0 . . ?
N7 C45 H45B 110.0 . . ?
H45A C45 H45B 108.3 . . ?
C46 C45 N7 109(3) . . ?
C46 C45 H45A 110.0 . . ?
C46 C45 H45B 110.0 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N7 C47 H47A 107.9 . . ?
N7 C47 H47B 107.9 . . ?
H47A C47 H47B 107.2 . . ?
C48 C47 N7 117(3) . . ?
C48 C47 H47A 107.9 . . ?
C48 C47 H47B 107.9 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N7 C49 H49A 108.9 . . ?
N7 C49 H49B 108.9 . . ?
N7 C49 C50 113(3) . . ?
H49A C49 H49B 107.7 . . ?
C50 C49 H49A 108.9 . . ?
C50 C49 H49B 108.9 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 O1 C43 O2 -25(5) . . . . ?
Ir1 O1 C43 C44 154.6(16) . . . . ?
Ir1 C1 C2 C3 -178(2) . . . . ?
Ir1 C1 C6 N1 -2(3) . . . . ?
Ir1 C1 C6 C5 180(2) . . . . ?
Ir1 C15 C16 C17 175(2) . . . . ?
Ir1 C15 C20 N3 3(3) . . . . ?
Ir1 C15 C20 C19 -179(2) . . . . ?
O1 C43 C44 F1 58(3) . . . . ?
O1 C43 C44 F2 -67(3) . . . . ?
O1 C43 C44 F3 178(2) . . . . ?
O2 C43 C44 F1 -123(3) . . . . ?
O2 C43 C44 F2 112(3) . . . . ?
O2 C43 C44 F3 -2(4) . . . . ?
N1 C8 C9 C10 -179(3) . . . . ?
N1 C8 C13 N2 -2(3) . . . . ?
N1 C8 C13 C12 179(3) . . . . ?
N3 C22 C23 C24 176(3) . . . . ?
N3 C22 C27 N4 0(3) . . . . ?
N3 C22 C27 C26 180(3) . . . . ?
N5 C30 C31 C32 180(2) . . . . ?
N5 C30 C35 N6 -3(3) . . . . ?
N5 C30 C35 C34 -177(2) . . . . ?
N5 C36 C37 C38 178(3) . . . . ?
N5 C36 C41 C40 -178(2) . . . . ?
C1 C2 C3 C4 -3(5) . . . . ?
C2 C1 C6 N1 178(2) . . . . ?
C2 C1 C6 C5 0(4) . . . . ?
C2 C3 C4 C5 2(4) . . . . ?
C3 C4 C5 C6 -1(4) . . . . ?
C4 C5 C6 N1 -178(2) . . . . ?
C4 C5 C6 C1 0(5) . . . . ?
C6 N1 C7 Ir1 14(3) . . . . ?
C6 N1 C7 N2 -176(2) . . . . ?
C6 N1 C8 C9 -11(5) . . . . ?
C6 N1 C8 C13 176(3) . . . . ?
C6 C1 C2 C3 1(4) . . . . ?
C7 N1 C6 C1 -8(3) . . . . ?
C7 N1 C6 C5 171(2) . . . . ?
C7 N1 C8 C9 173(3) . . . . ?
C7 N1 C8 C13 1(3) . . . . ?
C7 N2 C13 C8 2(3) . . . . ?
C7 N2 C13 C12 -178(3) . . . . ?
C8 N1 C6 C1 177(3) . . . . ?
C8 N1 C6 C5 -5(5) . . . . ?
C8 N1 C7 Ir1 -169.3(17) . . . . ?
C8 N1 C7 N2 1(3) . . . . ?
C8 C9 C10 C11 7(4) . . . . ?
C9 C8 C13 N2 -175(3) . . . . ?
C9 C8 C13 C12 5(5) . . . . ?
C9 C10 C11 C12 -2(5) . . . . ?
C10 C11 C12 C13 -1(4) . . . . ?
C11 C12 C13 N2 -180(3) . . . . ?
C11 C12 C13 C8 0(4) . . . . ?
C13 N2 C7 Ir1 164(2) . . . . ?
C13 N2 C7 N1 -2(3) . . . . ?
C13 C8 C9 C10 -8(4) . . . . ?
C14 N2 C7 Ir1 -16(5) . . . . ?
C14 N2 C7 N1 178(2) . . . . ?
C14 N2 C13 C8 -178(2) . . . . ?
C14 N2 C13 C12 2(5) . . . . ?
C15 C16 C17 C18 4(4) . . . . ?
C16 C15 C20 N3 179(2) . . . . ?
C16 C15 C20 C19 -2(4) . . . . ?
C16 C17 C18 C19 -4(4) . . . . ?
C17 C18 C19 C20 1(4) . . . . ?
C18 C19 C20 N3 -180(2) . . . . ?
C18 C19 C20 C15 2(4) . . . . ?
C20 N3 C21 Ir1 4(3) . . . . ?
C20 N3 C21 N4 180.0(19) . . . . ?
C20 N3 C22 C23 4(5) . . . . ?
C20 N3 C22 C27 -180(3) . . . . ?
C20 C15 C16 C17 -1(4) . . . . ?
C21 N3 C20 C15 -4(3) . . . . ?
C21 N3 C20 C19 177(2) . . . . ?
C21 N3 C22 C23 -176(3) . . . . ?
C21 N3 C22 C27 0(3) . . . . ?
C21 N4 C27 C22 0(3) . . . . ?
C21 N4 C27 C26 -180(3) . . . . ?
C22 N3 C20 C15 176(3) . . . . ?
C22 N3 C20 C19 -3(4) . . . . ?
C22 N3 C21 Ir1 -176.1(18) . . . . ?
C22 N3 C21 N4 0(3) . . . . ?
C22 C23 C24 C25 -1(5) . . . . ?
C23 C22 C27 N4 177(3) . . . . ?
C23 C22 C27 C26 -3(5) . . . . ?
C23 C24 C25 C26 4(5) . . . . ?
C24 C25 C26 C27 -6(5) . . . . ?
C25 C26 C27 N4 -174(3) . . . . ?
C25 C26 C27 C22 6(4) . . . . ?
C27 N4 C21 Ir1 174(2) . . . . ?
C27 N4 C21 N3 0(3) . . . . ?
C27 C22 C23 C24 1(4) . . . . ?
C28 N4 C21 Ir1 4(4) . . . . ?
C28 N4 C21 N3 -170(2) . . . . ?
C28 N4 C27 C22 170(2) . . . . ?
C28 N4 C27 C26 -10(5) . . . . ?
C29 N5 C30 C31 -179(3) . . . . ?
C29 N5 C30 C35 3(3) . . . . ?
C29 N5 C36 C37 78(4) . . . . ?
C29 N5 C36 C41 -103(3) . . . . ?
C29 N6 C35 C30 2(3) . . . . ?
C29 N6 C35 C34 175(3) . . . . ?
C30 N5 C29 Ir1 -166.2(18) . . . . ?
C30 N5 C29 N6 -2(3) . . . . ?
C30 N5 C36 C37 -90(3) . . . . ?
C30 N5 C36 C41 89(3) . . . . ?
C30 C31 C32 C33 2(4) . . . . ?
C31 C30 C35 N6 179(2) . . . . ?
C31 C30 C35 C34 5(4) . . . . ?
C31 C32 C33 C34 -3(4) . . . . ?
C32 C33 C34 C35 5(4) . . . . ?
C33 C34 C35 N6 -178(3) . . . . ?
C33 C34 C35 C30 -6(4) . . . . ?
C35 N6 C29 Ir1 164.5(18) . . . . ?
C35 N6 C29 N5 0(3) . . . . ?
C35 C30 C31 C32 -3(4) . . . . ?
C36 N5 C29 Ir1 25(4) . . . . ?
C36 N5 C29 N6 -171(2) . . . . ?
C36 N5 C30 C31 -10(4) . . . . ?
C36 N5 C30 C35 173(2) . . . . ?
C36 C37 C38 C39 -1(5) . . . . ?
C37 C36 C41 C40 1(4) . . . . ?
C37 C38 C39 C40 4(5) . . . . ?
C38 C39 C40 C41 -5(5) . . . . ?
C39 C40 C41 C36 2(4) . . . . ?
C41 C36 C37 C38 -2(5) . . . . ?
C42 N6 C29 Ir1 -13(3) . . . . ?
C42 N6 C29 N5 -178(2) . . . . ?
C42 N6 C35 C30 179(2) . . . . ?
C42 N6 C35 C34 -8(4) . . . . ?
O3 C51 C52 F4 -46(4) . . . . ?
O3 C51 C52 F5 -159(3) . . . . ?
O3 C51 C52 F6 87(4) . . . . ?
O4 C51 C52 F4 174(4) . . . . ?
O4 C51 C52 F5 61(4) . . . . ?
O4 C51 C52 F6 -54(4) . . . . ?
C45 N7 C47 C48 57(4) . . . . ?
C45 N7 C49 C50 175(3) . . . . ?
C47 N7 C45 C46 157(3) . . . . ?
C47 N7 C49 C50 -65(4) . . . . ?
C49 N7 C45 C46 -75(4) . . . . ?
C49 N7 C47 C48 -67(5) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 414 electrons were 
found in a volume of 1171Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1[C5H12], 1[C5H12] per Asymmetric Unit 
which account for 336 electrons 
per unit cell.
;
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 0.011 0.000 0.500 586 207 '5 C5H12'
2 0.032 0.500 1.000 585 207 '5 C5H12'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.071
_oxdiff_exptl_absorpt_empirical_full_min 0.428
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.564(5) 6732 10334 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.436(5) 0 10334 nmt -0.9977 0.0073 0.0001 0.1331 1.0012 0.0254 0.0033 0.0027
-0.9986

_twin_special_details            
;
Component 2 rotated by -179.9022° 
around [0.00 1.00 0.00] (reciprocal) or [0.07 1.00 0.01] (direct)
;
