# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Compound_1_saiir1
_database_code_depnum_ccdc_archive 'CCDC 1964885'
loop_
_audit_author_name
_audit_author_address
'Vladislav V. Gurzhiy'
;St Petersburg State University
Russia
;
_audit_update_record             
;
2019-11-10 deposited with the CCDC.	2020-04-14 downloaded from the CCDC.
;
_audit_creation_date             2019-11-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H33 Ir N5, 3(C H Cl3), F6 P'
_chemical_formula_sum            'C51 H36 Cl9 F6 Ir N5 P'
_chemical_formula_weight         1375.07
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.7115(2)
_cell_length_b                   18.8612(3)
_cell_length_c                   21.0299(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.308(2)
_cell_angle_gamma                90
_cell_volume                     5163.36(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21465
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7540
_cell_measurement_theta_min      2.6730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.147
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'translucent yellow'
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            52304
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.667
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -90.00  -54.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.2678  -57.0000  -60.0000 36

#__ type_ start__ end____ width___ exp.time_
  2 omega  -23.00   20.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.2678  -99.0000 -150.0000 43

#__ type_ start__ end____ width___ exp.time_
  3 omega  -98.00  -47.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.2678 -178.0000    0.0000 51

#__ type_ start__ end____ width___ exp.time_
  4 omega  -16.00   17.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.2678  -99.0000  120.0000 33

#__ type_ start__ end____ width___ exp.time_
  5 omega    5.00   95.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616    0.0000  -60.0000 90

#__ type_ start__ end____ width___ exp.time_
  6 omega  -95.00  -50.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.2678  -38.0000  120.0000 45

#__ type_ start__ end____ width___ exp.time_
  7 omega  -44.00  -18.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.2678  -38.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega  -66.00  -40.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.2678 -178.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega   26.00   65.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616  -99.0000 -120.0000 39

#__ type_ start__ end____ width___ exp.time_
 10 omega  -36.00   95.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616    0.0000  120.0000 131
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0144067000
_diffrn_orient_matrix_UB_12      -0.0285899000
_diffrn_orient_matrix_UB_13      -0.0170697000
_diffrn_orient_matrix_UB_21      0.0275037000
_diffrn_orient_matrix_UB_22      -0.0156161000
_diffrn_orient_matrix_UB_23      0.0311649000
_diffrn_orient_matrix_UB_31      -0.0447628000
_diffrn_orient_matrix_UB_32      -0.0187842000
_diffrn_orient_matrix_UB_33      0.0000782000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10295
_reflns_number_total             11856
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.51
_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, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         1.937
_refine_diff_density_min         -1.503
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         11856
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0304
_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)+(0.0288P)²+13.2006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0751
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Cl5A) = Uanis(Cl5) = Uanis(C300) = Uanis(C30A) = Uanis(Cl30) = Uanis(Cl6)
= Uanis(Cl7) = Uanis(Cl6A)
3. Others
 Sof(Cl5A)=Sof(Cl6A)=Sof(Cl7)=Sof(C30A)=Sof(H30A)=1-FVAR(1)
 Sof(Cl30)=Sof(Cl5)=Sof(Cl6)=Sof(C300)=Sof(H300)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C200(H200), C100(H100), C300(H300), C30A(H30A)
4.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C1(H1), C29(H29), C13(H13), C45(H45), C10(H10), C44(H44), C22(H22),
 C7(H7), C21(H21), C2(H2), C9(H9), C18(H18), C43(H43), C23(H23), C20(H20),
 C4(H4), C8(H8), C36(H36), C15(H15), C14(H14), C42(H42), C37(H37), C39(H39),
 C38(H38), C33(H33), C30(H30), C3(H3), C24(H24), C25(H25), C32(H32), C19(H19),
 C31(H31)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.05495(2) 0.63266(2) 0.70587(2) 0.01201(4) Uani 1 1 d . . . . .
Cl20 Cl 0.75977(7) 0.77390(5) 0.55952(4) 0.02450(18) Uani 1 1 d . . . . .
Cl1 Cl 0.72936(7) 0.77171(5) 0.41726(4) 0.0290(2) Uani 1 1 d . . . . .
P1 P 0.41330(7) 0.79769(5) 0.49935(4) 0.01737(17) Uani 1 1 d . . . . .
Cl2 Cl 0.68865(8) 0.64581(5) 0.48387(5) 0.0305(2) Uani 1 1 d . . . . .
Cl10 Cl 0.29197(9) 1.00304(7) 0.28754(5) 0.0441(3) Uani 1 1 d . . . . .
Cl3 Cl 0.28932(11) 1.04974(7) 0.41693(6) 0.0533(3) Uani 1 1 d . . . . .
Cl4 Cl 0.13600(10) 0.95077(7) 0.34107(6) 0.0510(3) Uani 1 1 d . . . . .
Cl30 Cl 1.1459(3) 0.9223(3) 0.5221(4) 0.0630(4) Uani 0.461(3) 1 d . . P A 1
Cl5 Cl 0.9754(4) 0.8735(3) 0.5821(2) 0.0630(4) Uani 0.461(3) 1 d . . P A 1
F3 F 0.39353(16) 0.81212(12) 0.56944(10) 0.0285(5) Uani 1 1 d . . . . .
F2 F 0.52357(15) 0.83450(12) 0.52827(10) 0.0270(5) Uani 1 1 d . . . . .
F5 F 0.43443(16) 0.78441(13) 0.42920(10) 0.0283(5) Uani 1 1 d . . . . .
N2 N 0.05784(19) 0.57735(14) 0.79040(14) 0.0144(5) Uani 1 1 d . . . . .
F1 F 0.36378(18) 0.87290(12) 0.47234(12) 0.0333(5) Uani 1 1 d . . . . .
N1 N 0.0650(2) 0.67942(14) 0.62096(14) 0.0157(5) Uani 1 1 d . . . . .
N4 N -0.1170(2) 0.63247(14) 0.67645(13) 0.0129(5) Uani 1 1 d . . . . .
N3 N 0.0159(2) 0.73519(14) 0.73741(13) 0.0133(5) Uani 1 1 d . . . . .
F4 F 0.30344(17) 0.76146(14) 0.47042(12) 0.0365(6) Uani 1 1 d . . . . .
F6 F 0.4646(2) 0.72315(12) 0.52594(13) 0.0424(6) Uani 1 1 d . . . . .
N5 N -0.2513(2) 0.67943(14) 0.70005(13) 0.0142(5) Uani 1 1 d . . . . .
C47 C -0.2019(2) 0.58937(17) 0.65058(15) 0.0138(6) Uani 1 1 d . . . . .
C11 C 0.2050(2) 0.65495(17) 0.73591(17) 0.0160(6) Uani 1 1 d . . . . .
C12 C 0.0358(2) 0.60442(19) 0.84333(17) 0.0178(7) Uani 1 1 d . . . . .
H12 H 0.012923 0.651051 0.841138 0.021 Uiso 1 1 calc R . . . .
C00Q C 0.0995(2) 0.53701(17) 0.68205(16) 0.0145(6) Uani 1 1 d . . . . .
C27 C -0.1507(2) 0.68741(17) 0.70409(15) 0.0128(6) Uani 1 1 d . . . . .
C6 C 0.2372(2) 0.69544(17) 0.68982(17) 0.0166(7) Uani 1 1 d . . . . .
C26 C -0.0845(2) 0.74875(17) 0.72929(16) 0.0142(6) Uani 1 1 d . . . . .
C34 C -0.2855(2) 0.61719(17) 0.66539(16) 0.0148(6) Uani 1 1 d . . . . .
C46 C -0.2118(2) 0.52647(17) 0.61028(15) 0.0135(6) Uani 1 1 d . . . . .
C1 C -0.0115(3) 0.68148(18) 0.56225(17) 0.0188(7) Uani 1 1 d . . . . .
H1 H -0.075052 0.662524 0.560095 0.023 Uiso 1 1 calc R . . . .
C29 C -0.2796(2) 0.73612(18) 0.79718(16) 0.0163(6) Uani 1 1 d . . . . .
H29 H -0.234686 0.703899 0.825025 0.020 Uiso 1 1 calc R . . . .
C16 C 0.0897(2) 0.50799(17) 0.79282(16) 0.0153(6) Uani 1 1 d . . . . .
C13 C 0.0456(3) 0.56592(19) 0.90094(17) 0.0201(7) Uani 1 1 d . . . . .
H13 H 0.029414 0.586199 0.936660 0.024 Uiso 1 1 calc R . . . .
C5 C 0.1593(2) 0.70643(17) 0.62495(17) 0.0166(7) Uani 1 1 d . . . . .
C45 C -0.1320(3) 0.50110(17) 0.58822(16) 0.0161(6) Uani 1 1 d . . . . .
H45 H -0.069039 0.524444 0.601187 0.019 Uiso 1 1 calc R . . . .
C17 C 0.1108(2) 0.48454(18) 0.73198(17) 0.0170(7) Uani 1 1 d . . . . .
C10 C 0.2781(3) 0.63924(18) 0.79782(17) 0.0187(7) Uani 1 1 d . . . . .
H10 H 0.259850 0.610934 0.828497 0.022 Uiso 1 1 calc R . . . .
C35 C -0.3842(2) 0.58279(17) 0.64859(16) 0.0149(6) Uani 1 1 d . . . . .
C28 C -0.3060(2) 0.73006(16) 0.72818(16) 0.0129(6) Uani 1 1 d . . . . .
C44 C -0.1449(3) 0.44243(18) 0.54782(17) 0.0193(7) Uani 1 1 d . . . . .
H44 H -0.090812 0.425664 0.534250 0.023 Uiso 1 1 calc R . . . .
C22 C 0.0841(3) 0.78821(18) 0.75904(18) 0.0194(7) Uani 1 1 d . . . . .
H22 H 0.153038 0.778985 0.765059 0.023 Uiso 1 1 calc R . . . .
C7 C 0.3377(3) 0.72179(19) 0.70632(19) 0.0220(7) Uani 1 1 d . . . . .
H7 H 0.357358 0.749039 0.675581 0.026 Uiso 1 1 calc R . . . .
C21 C 0.1252(2) 0.51740(19) 0.62510(17) 0.0191(7) Uani 1 1 d . . . . .
H21 H 0.123051 0.551405 0.592661 0.023 Uiso 1 1 calc R . . . .
C40 C -0.3944(2) 0.51920(17) 0.61064(16) 0.0156(6) Uani 1 1 d . . . . .
C2 C 0.0011(3) 0.71081(19) 0.50493(18) 0.0227(7) Uani 1 1 d . . . . .
H2 H -0.052763 0.710843 0.464837 0.027 Uiso 1 1 calc R . . . .
C9 C 0.3779(3) 0.6657(2) 0.81377(18) 0.0226(7) Uani 1 1 d . . . . .
H9 H 0.425286 0.655500 0.855289 0.027 Uiso 1 1 calc R . . . .
C18 C 0.1392(3) 0.41499(19) 0.72250(19) 0.0215(7) Uani 1 1 d . . . . .
H18 H 0.144352 0.380924 0.755369 0.026 Uiso 1 1 calc R . . . .
C41 C -0.3088(2) 0.49208(17) 0.58998(16) 0.0154(6) Uani 1 1 d . . . . .
C43 C -0.2402(3) 0.40799(18) 0.52718(17) 0.0214(7) Uani 1 1 d . . . . .
H43 H -0.249815 0.368667 0.499202 0.026 Uiso 1 1 calc R . . . .
C23 C 0.0568(3) 0.85531(19) 0.77267(19) 0.0228(8) Uani 1 1 d . . . . .
H23 H 0.106429 0.890196 0.788473 0.027 Uiso 1 1 calc R . . . .
C20 C 0.1538(3) 0.4487(2) 0.61578(18) 0.0219(7) Uani 1 1 d . . . . .
H20 H 0.169282 0.437052 0.577050 0.026 Uiso 1 1 calc R . . . .
C4 C 0.1745(3) 0.73802(19) 0.56885(19) 0.0223(7) Uani 1 1 d . . . . .
H4 H 0.237878 0.757828 0.571833 0.027 Uiso 1 1 calc R . . . .
C200 C 0.6848(3) 0.73918(19) 0.48186(17) 0.0203(7) Uani 1 1 d . . . . .
H200 H 0.613516 0.754528 0.473196 0.024 Uiso 1 1 calc R . . . .
C8 C 0.4074(3) 0.7072(2) 0.76845(19) 0.0240(8) Uani 1 1 d . . . . .
H8 H 0.473887 0.725061 0.779812 0.029 Uiso 1 1 calc R . . . .
C36 C -0.4670(2) 0.60651(19) 0.66922(17) 0.0192(7) Uani 1 1 d . . . . .
H36 H -0.459986 0.647790 0.694460 0.023 Uiso 1 1 calc R . . . .
C15 C 0.1025(3) 0.46780(18) 0.85005(17) 0.0192(7) Uani 1 1 d . . . . .
H15 H 0.126232 0.421410 0.851954 0.023 Uiso 1 1 calc R . . . .
C14 C 0.0801(3) 0.4967(2) 0.90445(18) 0.0227(7) Uani 1 1 d . . . . .
H14 H 0.088064 0.469782 0.942836 0.027 Uiso 1 1 calc R . . . .
C42 C -0.3195(3) 0.43218(18) 0.54820(17) 0.0196(7) Uani 1 1 d . . . . .
H42 H -0.382048 0.408370 0.534472 0.024 Uiso 1 1 calc R . . . .
C37 C -0.5581(3) 0.56955(19) 0.65261(18) 0.0204(7) Uani 1 1 d . . . . .
H37 H -0.612138 0.585664 0.666613 0.024 Uiso 1 1 calc R . . . .
C39 C -0.4893(3) 0.48314(18) 0.59402(18) 0.0197(7) Uani 1 1 d . . . . .
H39 H -0.498208 0.441875 0.568617 0.024 Uiso 1 1 calc R . . . .
C38 C -0.5688(3) 0.5078(2) 0.61465(18) 0.0228(7) Uani 1 1 d . . . . .
H38 H -0.630498 0.483012 0.603114 0.027 Uiso 1 1 calc R . . . .
C33 C -0.3759(2) 0.77532(18) 0.68520(16) 0.0163(6) Uani 1 1 d . . . . .
H33 H -0.394597 0.769304 0.639026 0.020 Uiso 1 1 calc R . . . .
C30 C -0.3214(3) 0.79119(19) 0.82399(17) 0.0204(7) Uani 1 1 d . . . . .
H30 H -0.304171 0.796197 0.870197 0.024 Uiso 1 1 calc R . . . .
C3 C 0.0948(3) 0.7399(2) 0.50834(19) 0.0248(8) Uani 1 1 d . . . . .
H3 H 0.104684 0.760608 0.470701 0.030 Uiso 1 1 calc R . . . .
C24 C -0.0455(3) 0.86993(18) 0.76250(19) 0.0225(7) Uani 1 1 d . . . . .
H24 H -0.065963 0.915188 0.770461 0.027 Uiso 1 1 calc R . . . .
C25 C -0.1172(3) 0.81667(17) 0.74036(17) 0.0181(7) Uani 1 1 d . . . . .
H25 H -0.186574 0.825782 0.732871 0.022 Uiso 1 1 calc R . . . .
C32 C -0.4173(3) 0.83017(19) 0.71306(18) 0.0205(7) Uani 1 1 d . . . . .
H32 H -0.464425 0.861223 0.685243 0.025 Uiso 1 1 calc R . . . .
C19 C 0.1596(3) 0.39707(19) 0.66418(19) 0.0238(8) Uani 1 1 d . . . . .
H19 H 0.177067 0.350709 0.657292 0.029 Uiso 1 1 calc R . . . .
C31 C -0.3887(3) 0.83871(19) 0.78209(18) 0.0217(7) Uani 1 1 d . . . . .
H31 H -0.414819 0.876410 0.800243 0.026 Uiso 1 1 calc R . . . .
C100 C 0.2639(3) 0.9789(2) 0.3604(2) 0.0345(9) Uani 1 1 d . . . . .
H100 H 0.308687 0.939299 0.381387 0.041 Uiso 1 1 calc R . . . .
Cl6 Cl 1.1429(3) 0.9461(2) 0.6551(2) 0.0630(4) Uani 0.461(3) 1 d . . P A 1
C300 C 1.0538(10) 0.9501(7) 0.5721(8) 0.0630(4) Uani 0.461(3) 1 d . . P A 1
H300 H 1.017178 0.995043 0.559008 0.076 Uiso 0.461(3) 1 calc R . P A 1
Cl5A Cl 0.9626(3) 0.8867(2) 0.5592(2) 0.0630(4) Uani 0.539(3) 1 d . . P A 2
Cl6A Cl 1.1190(2) 0.98096(18) 0.65079(18) 0.0630(4) Uani 0.539(3) 1 d . . P A 2
Cl7 Cl 1.1247(3) 0.9358(2) 0.5229(3) 0.0630(4) Uani 0.539(3) 1 d . . P A 2
C30A C 1.0985(8) 0.9106(6) 0.6000(7) 0.0630(4) Uani 0.539(3) 1 d . . P A 2
H30A H 1.139502 0.869608 0.621612 0.076 Uiso 0.539(3) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N2 2.051(3) . ?
Ir1 N1 2.035(3) . ?
Ir1 N4 2.242(3) . ?
Ir1 N3 2.166(3) . ?
Ir1 C11 1.998(3) . ?
Ir1 C00Q 2.018(3) . ?
Cl20 C200 1.760(4) . ?
Cl1 C200 1.765(3) . ?
P1 F3 1.603(2) . ?
P1 F2 1.600(2) . ?
P1 F5 1.610(2) . ?
P1 F1 1.598(2) . ?
P1 F4 1.591(2) . ?
P1 F6 1.593(2) . ?
Cl2 C200 1.762(4) . ?
Cl10 C100 1.753(5) . ?
Cl3 C100 1.749(4) . ?
Cl4 C100 1.753(5) . ?
Cl30 C300 1.951(13) . ?
Cl5 C300 1.852(13) . ?
N2 C12 1.343(4) . ?
N2 C16 1.375(4) . ?
N1 C1 1.346(4) . ?
N1 C5 1.367(4) . ?
N4 C47 1.383(4) . ?
N4 C27 1.339(4) . ?
N3 C26 1.356(4) . ?
N3 C22 1.347(4) . ?
N5 C27 1.363(4) . ?
N5 C34 1.384(4) . ?
N5 C28 1.451(4) . ?
C47 C34 1.382(4) . ?
C47 C46 1.440(4) . ?
C11 C6 1.410(5) . ?
C11 C10 1.403(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.382(5) . ?
C00Q C17 1.416(5) . ?
C00Q C21 1.400(4) . ?
C27 C26 1.464(4) . ?
C6 C5 1.460(5) . ?
C6 C7 1.401(5) . ?
C26 C25 1.401(4) . ?
C34 C35 1.441(4) . ?
C46 C45 1.401(4) . ?
C46 C41 1.420(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.385(5) . ?
C29 H29 0.9300 . ?
C29 C28 1.385(4) . ?
C29 C30 1.389(5) . ?
C16 C17 1.466(5) . ?
C16 C15 1.386(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.383(5) . ?
C5 C4 1.394(5) . ?
C45 H45 0.9300 . ?
C45 C44 1.372(5) . ?
C17 C18 1.400(5) . ?
C10 H10 0.9300 . ?
C10 C9 1.396(5) . ?
C35 C40 1.423(4) . ?
C35 C36 1.410(4) . ?
C28 C33 1.385(4) . ?
C44 H44 0.9300 . ?
C44 C43 1.400(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.375(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.383(5) . ?
C21 H21 0.9300 . ?
C21 C20 1.385(5) . ?
C40 C41 1.465(4) . ?
C40 C39 1.411(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(5) . ?
C9 H9 0.9300 . ?
C9 C8 1.387(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.383(5) . ?
C41 C42 1.410(5) . ?
C43 H43 0.9300 . ?
C43 C42 1.374(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.378(5) . ?
C20 H20 0.9300 . ?
C20 C19 1.393(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.393(5) . ?
C200 H200 0.9800 . ?
C8 H8 0.9300 . ?
C36 H36 0.9300 . ?
C36 C37 1.376(5) . ?
C15 H15 0.9300 . ?
C15 C14 1.386(5) . ?
C14 H14 0.9300 . ?
C42 H42 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.393(5) . ?
C39 H39 0.9300 . ?
C39 C38 1.375(5) . ?
C38 H38 0.9300 . ?
C33 H33 0.9300 . ?
C33 C32 1.395(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.386(5) . ?
C3 H3 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.380(5) . ?
C25 H25 0.9300 . ?
C32 H32 0.9300 . ?
C32 C31 1.389(5) . ?
C19 H19 0.9300 . ?
C31 H31 0.9300 . ?
C100 H100 0.9800 . ?
Cl6 C300 1.792(16) . ?
C300 H300 0.9800 . ?
Cl5A C30A 1.845(12) . ?
Cl6A C30A 1.672(11) . ?
Cl7 C30A 1.830(14) . ?
C30A H30A 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
N2 Ir1 N4 88.32(10) . . ?
N2 Ir1 N3 97.36(10) . . ?
N1 Ir1 N2 173.22(10) . . ?
N1 Ir1 N4 96.54(10) . . ?
N1 Ir1 N3 88.47(10) . . ?
N3 Ir1 N4 75.28(10) . . ?
C11 Ir1 N2 95.47(12) . . ?
C11 Ir1 N1 80.75(12) . . ?
C11 Ir1 N4 167.65(12) . . ?
C11 Ir1 N3 92.55(11) . . ?
C11 Ir1 C00Q 84.52(13) . . ?
C00Q Ir1 N2 80.53(12) . . ?
C00Q Ir1 N1 93.45(12) . . ?
C00Q Ir1 N4 107.73(11) . . ?
C00Q Ir1 N3 176.19(11) . . ?
F3 P1 F5 178.99(13) . . ?
F2 P1 F3 89.39(11) . . ?
F2 P1 F5 89.73(11) . . ?
F1 P1 F3 90.03(13) . . ?
F1 P1 F2 89.72(13) . . ?
F1 P1 F5 89.48(13) . . ?
F4 P1 F3 90.65(12) . . ?
F4 P1 F2 179.71(17) . . ?
F4 P1 F5 90.23(12) . . ?
F4 P1 F1 89.99(14) . . ?
F4 P1 F6 90.89(15) . . ?
F6 P1 F3 90.60(13) . . ?
F6 P1 F2 89.40(14) . . ?
F6 P1 F5 89.87(13) . . ?
F6 P1 F1 178.91(15) . . ?
C12 N2 Ir1 125.2(2) . . ?
C12 N2 C16 118.9(3) . . ?
C16 N2 Ir1 115.8(2) . . ?
C1 N1 Ir1 124.7(2) . . ?
C1 N1 C5 119.6(3) . . ?
C5 N1 Ir1 115.5(2) . . ?
C47 N4 Ir1 142.3(2) . . ?
C27 N4 Ir1 110.8(2) . . ?
C27 N4 C47 105.2(3) . . ?
C26 N3 Ir1 117.9(2) . . ?
C22 N3 Ir1 123.6(2) . . ?
C22 N3 C26 118.2(3) . . ?
C27 N5 C34 107.2(3) . . ?
C27 N5 C28 123.0(3) . . ?
C34 N5 C28 129.8(3) . . ?
N4 C47 C46 128.9(3) . . ?
C34 C47 N4 110.1(3) . . ?
C34 C47 C46 120.9(3) . . ?
C6 C11 Ir1 114.3(2) . . ?
C10 C11 Ir1 127.9(2) . . ?
C10 C11 C6 117.7(3) . . ?
N2 C12 H12 118.6 . . ?
N2 C12 C13 122.8(3) . . ?
C13 C12 H12 118.6 . . ?
C17 C00Q Ir1 114.3(2) . . ?
C21 C00Q Ir1 128.7(3) . . ?
C21 C00Q C17 116.8(3) . . ?
N4 C27 N5 111.6(3) . . ?
N4 C27 C26 120.6(3) . . ?
N5 C27 C26 127.6(3) . . ?
C11 C6 C5 115.1(3) . . ?
C7 C6 C11 121.2(3) . . ?
C7 C6 C5 123.7(3) . . ?
N3 C26 C27 112.7(3) . . ?
N3 C26 C25 121.1(3) . . ?
C25 C26 C27 126.0(3) . . ?
N5 C34 C35 130.4(3) . . ?
C47 C34 N5 105.8(3) . . ?
C47 C34 C35 123.7(3) . . ?
C45 C46 C47 122.5(3) . . ?
C45 C46 C41 120.0(3) . . ?
C41 C46 C47 117.4(3) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.4(3) . . ?
C2 C1 H1 118.8 . . ?
C28 C29 H29 120.6 . . ?
C28 C29 C30 118.8(3) . . ?
C30 C29 H29 120.6 . . ?
N2 C16 C17 113.7(3) . . ?
N2 C16 C15 120.3(3) . . ?
C15 C16 C17 125.9(3) . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C14 118.7(3) . . ?
C14 C13 H13 120.6 . . ?
N1 C5 C6 113.9(3) . . ?
N1 C5 C4 119.8(3) . . ?
C4 C5 C6 126.2(3) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 C46 121.2(3) . . ?
C44 C45 H45 119.4 . . ?
C00Q C17 C16 115.5(3) . . ?
C18 C17 C00Q 121.3(3) . . ?
C18 C17 C16 123.2(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 C11 120.6(3) . . ?
C9 C10 H10 119.7 . . ?
C40 C35 C34 115.9(3) . . ?
C36 C35 C34 124.5(3) . . ?
C36 C35 C40 119.5(3) . . ?
C29 C28 N5 118.9(3) . . ?
C33 C28 N5 118.7(3) . . ?
C33 C28 C29 122.2(3) . . ?
C45 C44 H44 120.2 . . ?
C45 C44 C43 119.5(3) . . ?
C43 C44 H44 120.2 . . ?
N3 C22 H22 118.4 . . ?
N3 C22 C23 123.2(3) . . ?
C23 C22 H22 118.4 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.8(3) . . ?
C8 C7 H7 120.1 . . ?
C00Q C21 H21 119.1 . . ?
C20 C21 C00Q 121.8(3) . . ?
C20 C21 H21 119.1 . . ?
C35 C40 C41 120.9(3) . . ?
C39 C40 C35 117.8(3) . . ?
C39 C40 C41 121.3(3) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 H2 120.6 . . ?
C10 C9 H9 119.6 . . ?
C8 C9 C10 120.8(3) . . ?
C8 C9 H9 119.6 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.1 . . ?
C46 C41 C40 120.9(3) . . ?
C42 C41 C46 117.2(3) . . ?
C42 C41 C40 121.9(3) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 C44 120.1(3) . . ?
C42 C43 H43 119.9 . . ?
C22 C23 H23 120.6 . . ?
C22 C23 C24 118.8(3) . . ?
C24 C23 H23 120.6 . . ?
C21 C20 H20 119.9 . . ?
C21 C20 C19 120.3(3) . . ?
C19 C20 H20 119.9 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4 120.0 . . ?
Cl20 C200 Cl1 110.01(19) . . ?
Cl20 C200 Cl2 110.19(19) . . ?
Cl20 C200 H200 108.7 . . ?
Cl1 C200 H200 108.7 . . ?
Cl2 C200 Cl1 110.54(18) . . ?
Cl2 C200 H200 108.7 . . ?
C7 C8 C9 119.8(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 121.0(3) . . ?
C37 C36 H36 119.5 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.1(3) . . ?
C14 C15 H15 120.0 . . ?
C13 C14 C15 119.2(3) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C41 C42 H42 119.0 . . ?
C43 C42 C41 121.9(3) . . ?
C43 C42 H42 119.0 . . ?
C36 C37 H37 120.2 . . ?
C36 C37 C38 119.5(3) . . ?
C38 C37 H37 120.2 . . ?
C40 C39 H39 119.4 . . ?
C38 C39 C40 121.3(3) . . ?
C38 C39 H39 119.4 . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.9(3) . . ?
C39 C38 H38 119.6 . . ?
C28 C33 H33 120.9 . . ?
C28 C33 C32 118.2(3) . . ?
C32 C33 H33 120.9 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(3) . . ?
C31 C30 H30 119.9 . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.3(3) . . ?
C25 C24 H24 120.4 . . ?
C26 C25 H25 120.3 . . ?
C24 C25 C26 119.3(3) . . ?
C24 C25 H25 120.3 . . ?
C33 C32 H32 119.8 . . ?
C31 C32 C33 120.4(3) . . ?
C31 C32 H32 119.8 . . ?
C18 C19 C20 119.8(3) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C30 C31 C32 120.2(3) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
Cl10 C100 Cl4 110.8(2) . . ?
Cl10 C100 H100 108.2 . . ?
Cl3 C100 Cl10 110.1(2) . . ?
Cl3 C100 Cl4 111.1(2) . . ?
Cl3 C100 H100 108.2 . . ?
Cl4 C100 H100 108.2 . . ?
Cl30 C300 H300 116.3 . . ?
Cl5 C300 Cl30 110.4(7) . . ?
Cl5 C300 H300 116.3 . . ?
Cl6 C300 Cl30 98.9(7) . . ?
Cl6 C300 Cl5 95.7(8) . . ?
Cl6 C300 H300 116.3 . . ?
Cl5A C30A H30A 111.9 . . ?
Cl6A C30A Cl5A 115.7(6) . . ?
Cl6A C30A Cl7 108.7(7) . . ?
Cl6A C30A H30A 111.9 . . ?
Cl7 C30A Cl5A 95.9(6) . . ?
Cl7 C30A H30A 111.9 . . ?

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 N2 C12 C13 -175.5(2) . . . . ?
Ir1 N2 C16 C17 -3.2(3) . . . . ?
Ir1 N2 C16 C15 174.6(2) . . . . ?
Ir1 N1 C1 C2 -176.6(2) . . . . ?
Ir1 N1 C5 C6 1.2(3) . . . . ?
Ir1 N1 C5 C4 178.5(2) . . . . ?
Ir1 N4 C47 C34 160.3(3) . . . . ?
Ir1 N4 C47 C46 -23.3(6) . . . . ?
Ir1 N4 C27 N5 -165.7(2) . . . . ?
Ir1 N4 C27 C26 18.8(4) . . . . ?
Ir1 N3 C26 C27 4.3(3) . . . . ?
Ir1 N3 C26 C25 -171.7(2) . . . . ?
Ir1 N3 C22 C23 173.4(3) . . . . ?
Ir1 C11 C6 C5 -7.5(4) . . . . ?
Ir1 C11 C6 C7 173.2(2) . . . . ?
Ir1 C11 C10 C9 -172.6(3) . . . . ?
Ir1 C00Q C17 C16 -0.7(4) . . . . ?
Ir1 C00Q C17 C18 178.7(3) . . . . ?
Ir1 C00Q C21 C20 -179.5(3) . . . . ?
N2 C12 C13 C14 0.3(5) . . . . ?
N2 C16 C17 C00Q 2.6(4) . . . . ?
N2 C16 C17 C18 -176.8(3) . . . . ?
N2 C16 C15 C14 2.1(5) . . . . ?
N1 C1 C2 C3 -1.0(5) . . . . ?
N1 C5 C4 C3 -2.1(5) . . . . ?
N4 C47 C34 N5 1.1(4) . . . . ?
N4 C47 C34 C35 -176.5(3) . . . . ?
N4 C47 C46 C45 -3.1(5) . . . . ?
N4 C47 C46 C41 -179.8(3) . . . . ?
N4 C27 C26 N3 -16.2(4) . . . . ?
N4 C27 C26 C25 159.6(3) . . . . ?
N3 C26 C25 C24 -2.6(5) . . . . ?
N3 C22 C23 C24 -1.4(6) . . . . ?
N5 C27 C26 N3 169.2(3) . . . . ?
N5 C27 C26 C25 -15.0(5) . . . . ?
N5 C34 C35 C40 178.6(3) . . . . ?
N5 C34 C35 C36 -3.8(6) . . . . ?
N5 C28 C33 C32 -171.2(3) . . . . ?
C47 N4 C27 N5 3.2(3) . . . . ?
C47 N4 C27 C26 -172.3(3) . . . . ?
C47 C34 C35 C40 -4.4(5) . . . . ?
C47 C34 C35 C36 173.1(3) . . . . ?
C47 C46 C45 C44 -177.6(3) . . . . ?
C47 C46 C41 C40 -1.2(4) . . . . ?
C47 C46 C41 C42 177.4(3) . . . . ?
C11 C6 C5 N1 4.1(4) . . . . ?
C11 C6 C5 C4 -173.0(3) . . . . ?
C11 C6 C7 C8 1.0(5) . . . . ?
C11 C10 C9 C8 -1.0(5) . . . . ?
C12 N2 C16 C17 179.7(3) . . . . ?
C12 N2 C16 C15 -2.5(4) . . . . ?
C12 C13 C14 C15 -0.7(5) . . . . ?
C00Q C17 C18 C19 1.8(5) . . . . ?
C00Q C21 C20 C19 -1.2(5) . . . . ?
C27 N4 C47 C34 -2.6(3) . . . . ?
C27 N4 C47 C46 173.8(3) . . . . ?
C27 N5 C34 C47 0.8(3) . . . . ?
C27 N5 C34 C35 178.2(3) . . . . ?
C27 N5 C28 C29 -68.9(4) . . . . ?
C27 N5 C28 C33 104.9(4) . . . . ?
C27 C26 C25 C24 -178.1(3) . . . . ?
C6 C11 C10 C9 2.7(5) . . . . ?
C6 C5 C4 C3 174.8(3) . . . . ?
C6 C7 C8 C9 0.8(5) . . . . ?
C26 N3 C22 C23 -0.6(5) . . . . ?
C34 N5 C27 N4 -2.5(4) . . . . ?
C34 N5 C27 C26 172.5(3) . . . . ?
C34 N5 C28 C29 111.5(4) . . . . ?
C34 N5 C28 C33 -74.7(4) . . . . ?
C34 C47 C46 C45 172.9(3) . . . . ?
C34 C47 C46 C41 -3.7(5) . . . . ?
C34 C35 C40 C41 -0.7(4) . . . . ?
C34 C35 C40 C39 179.0(3) . . . . ?
C34 C35 C36 C37 -178.2(3) . . . . ?
C46 C47 C34 N5 -175.6(3) . . . . ?
C46 C47 C34 C35 6.8(5) . . . . ?
C46 C45 C44 C43 1.2(5) . . . . ?
C46 C41 C42 C43 -0.6(5) . . . . ?
C1 N1 C5 C6 -175.1(3) . . . . ?
C1 N1 C5 C4 2.2(5) . . . . ?
C1 C2 C3 C4 1.1(5) . . . . ?
C29 C28 C33 C32 2.4(5) . . . . ?
C29 C30 C31 C32 2.1(5) . . . . ?
C16 N2 C12 C13 1.3(5) . . . . ?
C16 C17 C18 C19 -178.9(3) . . . . ?
C16 C15 C14 C13 -0.5(5) . . . . ?
C5 N1 C1 C2 -0.6(5) . . . . ?
C5 C6 C7 C8 -178.2(3) . . . . ?
C5 C4 C3 C2 0.5(5) . . . . ?
C45 C46 C41 C40 -177.9(3) . . . . ?
C45 C46 C41 C42 0.7(5) . . . . ?
C45 C44 C43 C42 -1.1(5) . . . . ?
C17 C00Q C21 C20 4.1(5) . . . . ?
C17 C16 C15 C14 179.7(3) . . . . ?
C17 C18 C19 C20 1.4(5) . . . . ?
C10 C11 C6 C5 176.6(3) . . . . ?
C10 C11 C6 C7 -2.8(5) . . . . ?
C10 C9 C8 C7 -0.8(5) . . . . ?
C35 C40 C41 C46 3.4(5) . . . . ?
C35 C40 C41 C42 -175.2(3) . . . . ?
C35 C40 C39 C38 -1.0(5) . . . . ?
C35 C36 C37 C38 -0.2(5) . . . . ?
C28 N5 C27 N4 177.8(3) . . . . ?
C28 N5 C27 C26 -7.2(5) . . . . ?
C28 N5 C34 C47 -179.5(3) . . . . ?
C28 N5 C34 C35 -2.2(6) . . . . ?
C28 C29 C30 C31 0.4(5) . . . . ?
C28 C33 C32 C31 0.1(5) . . . . ?
C44 C43 C42 C41 0.8(5) . . . . ?
C22 N3 C26 C27 178.6(3) . . . . ?
C22 N3 C26 C25 2.6(5) . . . . ?
C22 C23 C24 C25 1.4(6) . . . . ?
C7 C6 C5 N1 -176.6(3) . . . . ?
C7 C6 C5 C4 6.3(5) . . . . ?
C21 C00Q C17 C16 176.2(3) . . . . ?
C21 C00Q C17 C18 -4.4(5) . . . . ?
C21 C20 C19 C18 -1.7(5) . . . . ?
C40 C35 C36 C37 -0.7(5) . . . . ?
C40 C41 C42 C43 178.0(3) . . . . ?
C40 C39 C38 C37 0.2(5) . . . . ?
C41 C46 C45 C44 -1.0(5) . . . . ?
C41 C40 C39 C38 178.6(3) . . . . ?
C23 C24 C25 C26 0.6(5) . . . . ?
C36 C35 C40 C41 -178.3(3) . . . . ?
C36 C35 C40 C39 1.3(5) . . . . ?
C36 C37 C38 C39 0.5(5) . . . . ?
C15 C16 C17 C00Q -175.1(3) . . . . ?
C15 C16 C17 C18 5.5(5) . . . . ?
C39 C40 C41 C46 -176.3(3) . . . . ?
C39 C40 C41 C42 5.2(5) . . . . ?
C33 C32 C31 C30 -2.3(5) . . . . ?
C30 C29 C28 N5 170.9(3) . . . . ?
C30 C29 C28 C33 -2.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Compound_6_7093-9151-kkm3_sq
_database_code_depnum_ccdc_archive 'CCDC 1964889'
loop_
_audit_author_name
_audit_author_address
'Vladislav V. Gurzhiy'
;St Petersburg State University
Russia
;
_audit_update_record             
;
2019-11-10 deposited with the CCDC.	2020-04-14 downloaded from the CCDC.
;
_audit_creation_date             2019-11-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H49 Ir N9 O4, F6 P, C2 H5 O0.5'
_chemical_formula_sum            'C82 H54 F6 Ir N9 O4.50 P'
_chemical_formula_weight         1574.51
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   30.2713(6)
_cell_length_b                   15.7377(2)
_cell_length_c                   31.0641(6)
_cell_angle_alpha                90
_cell_angle_beta                 113.642(2)
_cell_angle_gamma                90
_cell_volume                     13556.9(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    52741
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.8040
_cell_measurement_theta_min      3.1050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.697
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'translucent orange'
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             6328
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            12833
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.998
_diffrn_reflns_theta_min         3.187
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  35.00   0.50    7.32    --   41.35 -80.00 -64.00  116
  2  ω     81.00 107.00   0.50   29.29    --  101.00  80.00  58.00   52
  3  ω    119.00 151.00   0.50   29.29    --  101.00  80.00  58.00   64
  4  ω     44.00 111.00   0.50   29.29    --  101.00 -80.00 -64.00  134
  5  ω    -57.00 -29.00   0.50    7.32    --  -41.35  80.00  58.00   56
  6  ω   -106.00 -33.00   0.50    7.32    --  -41.35 -32.00 -30.00  146
  7  ω    -25.00  17.00   0.50    7.32    --  -41.35  80.00  58.00   84
  8  ω     68.00  97.00   0.50    7.32    --   41.35  43.00 -30.00   58
  9  ω     18.00  59.00   0.50    7.32    --   41.35 -54.00 -30.00   82
 10  ω     23.00  62.00   0.50    7.32    --   41.35 -65.00  60.00   78
 11  ω     77.00 102.00   0.50    7.32    --   41.35  21.00 -30.00   50
 12  ω     14.00  60.00   0.50    7.32    --   41.35-138.00  30.00   92
 13  ω     16.00  50.00   0.50    7.32    --   41.35 -32.00 120.00   68
 14  ω    -32.00  65.00   0.50    7.32    --   41.35 -11.00 150.00  194
 15  ω     40.00  65.00   0.50    7.32    --   41.35  43.00 150.00   50
 16  ω    -22.00  13.00   0.50    7.32    --   41.35 -54.00 -30.00   70
 17  ω     57.00  83.00   0.50    7.32    --   41.35  32.00 -90.00   52
 18  ω     39.00  64.00   0.50    7.32    --   41.35  21.00 -30.00   50
 19  ω    -17.00  12.00   0.50    7.32    --   41.35 -32.00 120.00   58
 20  ω     37.00  62.00   0.50    7.32    --   41.35  43.00 -30.00   50
 21  ω    -16.00   9.00   0.50    7.32    --   41.35 -65.00  60.00   50
 22  ω     39.00  73.00   0.50   29.29    --  101.00 -42.00-150.00   68
 23  ω     92.00 157.00   0.50   29.29    --  101.00  33.00  90.00  130
 24  ω    130.00 157.00   0.50   29.29    --  101.00  77.00 -30.00   54
 25  ω     64.00 104.00   0.50   29.29    --  101.00 -25.00  60.00   80
 26  ω     33.00  59.00   0.50   29.29    --  101.00 -25.00  60.00   52
 27  ω     77.00 102.00   0.50   29.29    --  101.00  77.00 -30.00   50
 28  ω     38.00 124.00   0.50   29.29    --  101.00-133.00 -60.00  172
 29  ω     88.00 156.00   0.50   29.29    --  101.00  42.00   0.00  136
 30  ω     86.00 126.00   0.50   29.29    --  101.00  93.00-180.00   80
 31  ω    102.00 127.00   0.50   29.29    --  101.00  33.00   0.00   50
 32  ω     73.00 122.00   0.50   29.29    --  101.00 -68.00 -30.00   98
 33  ω     41.00  66.00   0.50   29.29    --  101.00 -42.00  90.00   50
 34  ω     80.00 105.00   0.50   29.29    --  101.00 -42.00  90.00   50
 35  ω     95.00 157.00   0.50   29.29    --  101.00  77.00  90.00  124
 36  ω    117.00 155.00   0.50   29.29    --  101.00  50.00  30.00   76
 37  ω    110.00 154.00   0.50   29.29    --  101.00  17.00-180.00   88
 38  ω    119.00 145.00   0.50   29.29    --  101.00  25.00  30.00   52
 39  ω     38.00 117.00   0.50   29.29    --  101.00 -50.00 -60.00  158
 40  ω     71.00  96.00   0.50   29.29    --  101.00 -59.00 -90.00   50
 41  ω     39.00  92.00   0.50   29.29    --  101.00 -42.00-120.00  106
 42  ω     90.00 120.00   0.50   29.29    --  101.00  68.00  30.00   60
 43  ω     79.00 136.00   0.50   29.29    --  101.00   8.00-180.00  114
 44  ω     85.00 110.00   0.50   29.29    --  101.00  50.00  90.00   50
 45  ω     89.00 114.00   0.50   29.29    --  101.00 -42.00-150.00   50
 46  ω     86.00 111.00   0.50   29.29    --  101.00  50.00  30.00   50
 47  ω    -66.00 -41.00   0.50    7.32    --  -41.35  80.00  58.00   50
 48  ω   -104.00 -29.00   0.50    7.32    --  -41.35 -43.00 150.00  150
 49  ω    -55.00 -24.00   0.50    7.32    --  -41.35  54.00  30.00   62
 50  ω    -71.00 -40.00   0.50    7.32    --  -41.35 -65.00-120.00   62
 51  ω    -23.00   3.00   0.50    7.32    --  -41.35  54.00  30.00   52
 52  ω    -73.00 -47.00   0.50    7.32    --  -41.35 -32.00 -60.00   52
 53  ω     42.00  68.00   0.50    7.32    --   41.35  32.00-150.00   52
 54  ω     74.00 105.00   0.50    7.32    --   41.35  32.00 150.00   62
 55  ω     54.00 102.00   0.50    7.32    --   41.35  54.00-150.00   96
 56  ω     38.00  64.00   0.50    7.32    --   41.35  32.00 150.00   52
 57  ω     79.00 105.00   0.50    7.32    --   41.35  32.00-150.00   52
 58  ω     31.00  58.00   0.50   29.29    --  101.00  -8.00  30.00   54
 59  ω    127.00 156.00   0.50   29.29    --  101.00  33.00-180.00   58
 60  ω     38.00  82.00   0.50   29.29    --  101.00 -59.00-180.00   88
 61  ω     74.00 105.00   0.50   29.29    --  101.00 -50.00  60.00   62
 62  ω     95.00 120.00   0.50   29.29    --  101.00  33.00 120.00   50
 63  ω     95.00 121.00   0.50   29.29    --  101.00  33.00-180.00   52
 64  ω     77.00 115.00   0.50   29.29    --  101.00-111.00 -60.00   76
 65  ω     78.00 103.00   0.50   29.29    --  101.00-111.00  60.00   50
 66  ω    123.00 155.00   0.50   29.29    --  101.00 111.00 150.00   64
 67  ω     88.00 113.00   0.50   29.29    --  101.00 111.00-180.00   50
 68  ω     86.00 134.00   0.50   29.29    --  101.00  50.00-180.00   96
 69  ω     49.00  75.00   0.50   29.29    --  101.00 -93.00 -60.00   52
 70  ω     67.00  93.00   0.50   29.29    --  101.00 -50.00 -30.00   52
 71  ω    128.00 154.00   0.50   29.29    --  101.00  33.00 120.00   52
 72  ω     86.00 116.00   0.50   29.29    --  101.00  50.00-150.00   60
 73  ω     38.00  64.00   0.50   29.29    --  101.00-111.00  60.00   52
 74  ω     35.00  74.00   0.50   29.29    --  101.00-111.00 -60.00   78
 75  ω     62.00 106.00   0.50   29.29    --  101.00 -17.00-120.00   88
 76  ω     86.00 112.00   0.50   29.29    --  101.00 -59.00-180.00   52
 77  ω     38.00  70.00   0.50   29.29    --  101.00-133.00  60.00   64
 78  ω     83.00 109.00   0.50   29.29    --  101.00  59.00-180.00   52
 79  ω     31.00  57.00   0.50   29.29    --  101.00 -17.00-120.00   52
 80  ω     95.00 121.00   0.50   29.29    --  101.00  33.00 150.00   52
 81  ω     85.00 110.00   0.50   29.29    --  101.00 -33.00   0.00   50
 82  ω     94.00 121.00   0.50   29.29    --  101.00-133.00  60.00   54
 83  ω     40.00  69.00   0.50   29.29    --  101.00 -33.00   0.00   58
 84  ω     51.00  77.00   0.50   29.29    --  101.00 -33.00-120.00   52
 85  ω     85.00 110.00   0.50   29.29    --  101.00 -33.00-120.00   50
 86  ω     82.00 130.00   0.50   29.29    --  101.00  -8.00  30.00   96
 87  ω    118.00 152.00   0.50   29.29    --  101.00 111.00-180.00   68
 88  ω     94.00 155.00   0.50   29.29    --  101.00  68.00-150.00  122
 89  ω    121.00 147.00   0.50   29.29    --  101.00  33.00 -30.00   52
 90  ω     55.00  81.00   0.50   29.29    --  101.00 -87.00 -30.00   52
 91  ω     93.00 119.00   0.50   29.29    --  101.00 -87.00 -30.00   52
 92  ω     85.00 110.00   0.50   29.29    --  101.00  59.00 150.00   50
 93  ω    122.00 147.00   0.50   29.29    --  101.00 111.00 120.00   50
 94  ω    122.00 153.00   0.50   29.29    --  101.00  77.00-180.00   62
 95  ω     77.00 103.00   0.50   29.29    --  101.00-111.00 -30.00   52
 96  ω     78.00 104.00   0.50   29.29    --  101.00  77.00-180.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0214219000
_diffrn_orient_matrix_UB_12      0.0840785000
_diffrn_orient_matrix_UB_13      0.0250773000
_diffrn_orient_matrix_UB_21      -0.0331601000
_diffrn_orient_matrix_UB_22      -0.0045411000
_diffrn_orient_matrix_UB_23      0.0267990000
_diffrn_orient_matrix_UB_31      0.0391265000
_diffrn_orient_matrix_UB_32      -0.0498860000
_diffrn_orient_matrix_UB_33      0.0397737000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12011
_reflns_number_total             12833
_reflns_odcompleteness_completeness 99.39
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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 1.171.39.35a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.044
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     939
_refine_ls_number_reflns         12833
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0266
_refine_ls_restrained_S_all      1.037
_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)+(0.0363P)²+31.8283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0691
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C82-C81 = C81-C82A
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C82A) = Uanis(C82)
4. Others
 Sof(H81C)=Sof(H81D)=Sof(C82A)=Sof(H82D)=Sof(H82E)=Sof(H82F)=1-FVAR(1)
 Sof(H81A)=Sof(H81B)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C81(H81C,H81D), C81(H81A,H81B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25),
  C29(H29), C31(H31), C32(H32), C36(H36), C37(H37), C38(H38), C39(H39),
 C40(H40), C43(H43), C44(H44), C45(H45), C46(H46), C49(H49), C50(H50), C51(H51),
  C52(H52), C55(H55), C56(H56), C57(H57), C58(H58), C62(H62), C63(H63),
 C64(H64), C65(H65), C66(H66), C69(H69), C70(H70), C71(H71), C72(H72), C75(H75),
  C76(H76), C77(H77), C78(H78)
5.c Idealised Me refined as rotating group:
 C82(H82A,H82B,H82C), C82A(H82D,H82E,H82F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

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 0.543 0.250 15 1 ' '
2 0.000 0.321 0.250 23 1 ' '
3 0.000 0.457 0.750 14 1 ' '
4 0.000 0.679 0.750 23 1 ' '
5 0.250 0.750 0.500 157 22 ' '
6 0.250 0.250 1.000 157 22 ' '
7 0.500 0.821 0.250 23 1 ' '
8 0.500 0.179 0.750 23 1 ' '
9 0.500 0.043 0.250 15 1 ' '
10 0.500 0.957 0.750 14 1 ' '
11 0.750 0.250 0.500 157 22 ' '
12 0.750 0.750 1.000 157 22 ' '
_platon_squeeze_details          
;
The unit cell contains disordered acetonitrile
molecules which have been treated
as a diffuse contribution to the overall scattering
without specific atom positions by SQUEEZE/PLATON:
total Potential Solvent Accessible Void Vol is 779 Ang^3
and electron Count Voids / Cell =    94
that is approximately equal to 0.5 acetonitrile molecules
per formula unit.
;


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 0.74250(2) 0.56112(2) 0.62937(2) 0.02104(4) Uani 1 1 d . . . . .
O1 O 0.92001(8) 0.6079(2) 0.83677(8) 0.0673(8) Uani 1 1 d . . . . .
O2 O 0.84720(8) 0.64719(17) 0.81646(7) 0.0510(6) Uani 1 1 d . . . . .
O3 O 0.81025(9) 0.22514(14) 0.64352(10) 0.0546(6) Uani 1 1 d . . . . .
O4 O 0.77497(8) 0.14974(12) 0.67870(7) 0.0405(5) Uani 1 1 d . . . . .
N1 N 0.78313(7) 0.51778(12) 0.59178(7) 0.0234(4) Uani 1 1 d . . . . .
N2 N 0.85439(7) 0.47239(13) 0.59602(7) 0.0265(4) Uani 1 1 d . . . . .
N3 N 0.71003(7) 0.59012(13) 0.67596(7) 0.0232(4) Uani 1 1 d . . . . .
N4 N 0.66348(7) 0.53995(14) 0.71025(7) 0.0259(4) Uani 1 1 d . . . . .
N5 N 0.74113(7) 0.67966(13) 0.59374(7) 0.0252(4) Uani 1 1 d . . . . .
N6 N 0.66323(7) 0.58097(13) 0.57978(7) 0.0236(4) Uani 1 1 d . . . . .
N7 N 0.61131(7) 0.69008(13) 0.55711(7) 0.0264(4) Uani 1 1 d . . . . .
N8 N 0.87940(8) 0.61791(15) 0.80726(7) 0.0324(5) Uani 1 1 d . . . . .
N9 N 0.78289(8) 0.21802(14) 0.66348(8) 0.0346(5) Uani 1 1 d . . . . .
C1 C 0.80908(9) 0.56577(15) 0.67998(9) 0.0247(5) Uani 1 1 d . . . . .
C2 C 0.82102(9) 0.59494(16) 0.72592(8) 0.0250(5) Uani 1 1 d . . . . .
H2 H 0.797196 0.616418 0.734652 0.030 Uiso 1 1 calc R . . . .
C3 C 0.86843(9) 0.59161(16) 0.75819(9) 0.0273(5) Uani 1 1 d . . . . .
C4 C 0.90604(10) 0.56178(17) 0.74739(9) 0.0305(6) Uani 1 1 d . . . . .
H4 H 0.937593 0.561353 0.769870 0.037 Uiso 1 1 calc R . . . .
C5 C 0.89511(9) 0.53267(17) 0.70207(9) 0.0303(5) Uani 1 1 d . . . . .
H5 H 0.919465 0.512803 0.693638 0.036 Uiso 1 1 calc R . . . .
C6 C 0.84723(9) 0.53338(16) 0.66915(8) 0.0256(5) Uani 1 1 d . . . . .
C7 C 0.82992(9) 0.50632(15) 0.61999(8) 0.0250(5) Uani 1 1 d . . . . .
C8 C 0.90363(10) 0.44175(17) 0.61512(9) 0.0322(6) Uani 1 1 d . . . . .
C9 C 0.94025(11) 0.4955(2) 0.61588(10) 0.0411(7) Uani 1 1 d . . . . .
H9 H 0.934059 0.552257 0.607153 0.049 Uiso 1 1 calc R . . . .
C10 C 0.98619(12) 0.4624(3) 0.62995(12) 0.0596(10) Uani 1 1 d . . . . .
H10 H 1.011396 0.497077 0.630774 0.072 Uiso 1 1 calc R . . . .
C11 C 0.99490(14) 0.3775(4) 0.64289(13) 0.0731(14) Uani 1 1 d . . . . .
H11 H 1.025819 0.355462 0.651881 0.088 Uiso 1 1 calc R . . . .
C12 C 0.95780(16) 0.3255(3) 0.64247(13) 0.0670(12) Uani 1 1 d . . . . .
H12 H 0.964028 0.268947 0.651573 0.080 Uiso 1 1 calc R . . . .
C13 C 0.91141(12) 0.3574(2) 0.62854(11) 0.0453(7) Uani 1 1 d . . . . .
H13 H 0.886275 0.323099 0.628229 0.054 Uiso 1 1 calc R . . . .
C14 C 0.82231(9) 0.46424(16) 0.54932(9) 0.0268(5) Uani 1 1 d . . . . .
C15 C 0.83112(10) 0.43633(16) 0.50910(10) 0.0298(6) Uani 1 1 d . . . . .
C16 C 0.87548(11) 0.40514(18) 0.51076(10) 0.0354(6) Uani 1 1 d . . . . .
H16 H 0.901470 0.399407 0.539615 0.042 Uiso 1 1 calc R . . . .
C17 C 0.88080(12) 0.38302(18) 0.47006(11) 0.0393(6) Uani 1 1 d . . . . .
H17 H 0.909999 0.361164 0.471765 0.047 Uiso 1 1 calc R . . . .
C18 C 0.84254(12) 0.39334(18) 0.42643(11) 0.0413(7) Uani 1 1 d . . . . .
H18 H 0.846644 0.380748 0.399011 0.050 Uiso 1 1 calc R . . . .
C19 C 0.79881(12) 0.42214(18) 0.42406(10) 0.0372(6) Uani 1 1 d . . . . .
H19 H 0.773518 0.428529 0.394788 0.045 Uiso 1 1 calc R . . . .
C20 C 0.79115(11) 0.44235(16) 0.46487(9) 0.0313(6) Uani 1 1 d . . . . .
C21 C 0.74391(10) 0.47015(16) 0.46174(9) 0.0306(5) Uani 1 1 d . . . . .
C22 C 0.70375(11) 0.47437(19) 0.41816(9) 0.0381(6) Uani 1 1 d . . . . .
H22 H 0.707014 0.455442 0.391223 0.046 Uiso 1 1 calc R . . . .
C23 C 0.65999(11) 0.50567(19) 0.41445(10) 0.0383(6) Uani 1 1 d . . . . .
H23 H 0.634228 0.508169 0.385259 0.046 Uiso 1 1 calc R . . . .
C24 C 0.65419(10) 0.53376(18) 0.45458(9) 0.0339(6) Uani 1 1 d . . . . .
H24 H 0.625007 0.557069 0.452009 0.041 Uiso 1 1 calc R . . . .
C25 C 0.69191(9) 0.52673(16) 0.49790(9) 0.0291(5) Uani 1 1 d . . . . .
H25 H 0.687363 0.542839 0.524637 0.035 Uiso 1 1 calc R . . . .
C26 C 0.73692(9) 0.49587(15) 0.50255(8) 0.0264(5) Uani 1 1 d . . . . .
C27 C 0.77800(9) 0.49263(15) 0.54694(8) 0.0256(5) Uani 1 1 d . . . . .
C28 C 0.74077(9) 0.44390(14) 0.65623(8) 0.0229(5) Uani 1 1 d . . . . .
C29 C 0.76302(9) 0.37061(16) 0.64945(8) 0.0271(5) Uani 1 1 d . . . . .
H29 H 0.780957 0.372381 0.631182 0.033 Uiso 1 1 calc R . . . .
C30 C 0.75823(9) 0.29481(16) 0.67019(9) 0.0282(5) Uani 1 1 d . . . . .
C31 C 0.73208(10) 0.28792(16) 0.69767(9) 0.0306(5) Uani 1 1 d . . . . .
H31 H 0.729336 0.236059 0.710742 0.037 Uiso 1 1 calc R . . . .
C32 C 0.71001(9) 0.36026(17) 0.70529(9) 0.0293(5) Uani 1 1 d . . . . .
H32 H 0.692498 0.357577 0.723935 0.035 Uiso 1 1 calc R . . . .
C33 C 0.71426(9) 0.43734(15) 0.68473(8) 0.0243(5) Uani 1 1 d . . . . .
C34 C 0.69499(8) 0.51940(16) 0.69066(8) 0.0238(5) Uani 1 1 d . . . . .
C35 C 0.63971(9) 0.47710(17) 0.72776(9) 0.0295(5) Uani 1 1 d . . . . .
C36 C 0.65470(10) 0.46628(19) 0.77598(10) 0.0349(6) Uani 1 1 d . . . . .
H36 H 0.677573 0.502317 0.796998 0.042 Uiso 1 1 calc R . . . .
C37 C 0.63474(12) 0.4005(2) 0.79205(11) 0.0453(7) Uani 1 1 d . . . . .
H37 H 0.644522 0.392218 0.824204 0.054 Uiso 1 1 calc R . . . .
C38 C 0.60030(13) 0.3468(2) 0.76070(12) 0.0500(8) Uani 1 1 d . . . . .
H38 H 0.587423 0.302542 0.771853 0.060 Uiso 1 1 calc R . . . .
C39 C 0.58524(11) 0.3595(2) 0.71265(11) 0.0463(8) Uani 1 1 d . . . . .
H39 H 0.562036 0.323975 0.691611 0.056 Uiso 1 1 calc R . . . .
C40 C 0.60476(10) 0.4253(2) 0.69585(10) 0.0372(6) Uani 1 1 d . . . . .
H40 H 0.594510 0.434395 0.663714 0.045 Uiso 1 1 calc R . . . .
C41 C 0.65912(9) 0.62815(17) 0.70940(8) 0.0263(5) Uani 1 1 d . . . . .
C42 C 0.62990(9) 0.68284(18) 0.72492(8) 0.0304(5) Uani 1 1 d . . . . .
C43 C 0.59545(10) 0.6526(2) 0.74128(10) 0.0391(6) Uani 1 1 d . . . . .
H43 H 0.590181 0.594491 0.742024 0.047 Uiso 1 1 calc R . . . .
C44 C 0.56964(11) 0.7089(2) 0.75614(11) 0.0476(8) Uani 1 1 d . . . . .
H44 H 0.546911 0.688705 0.766735 0.057 Uiso 1 1 calc R . . . .
C45 C 0.57743(11) 0.7958(2) 0.75536(11) 0.0482(8) Uani 1 1 d . . . . .
H45 H 0.560360 0.833259 0.766104 0.058 Uiso 1 1 calc R . . . .
C46 C 0.61010(11) 0.8267(2) 0.73887(10) 0.0417(7) Uani 1 1 d . . . . .
H46 H 0.614824 0.885030 0.738583 0.050 Uiso 1 1 calc R . . . .
C47 C 0.63673(10) 0.77154(18) 0.72231(9) 0.0327(6) Uani 1 1 d . . . . .
C48 C 0.67050(10) 0.80479(17) 0.70352(9) 0.0316(6) Uani 1 1 d . . . . .
C49 C 0.67737(11) 0.89304(19) 0.70019(10) 0.0395(7) Uani 1 1 d . . . . .
H49 H 0.660029 0.930865 0.710424 0.047 Uiso 1 1 calc R . . . .
C50 C 0.70878(12) 0.92466(18) 0.68236(11) 0.0426(7) Uani 1 1 d . . . . .
H50 H 0.711426 0.983013 0.679317 0.051 Uiso 1 1 calc R . . . .
C51 C 0.73695(12) 0.86871(18) 0.66871(10) 0.0392(6) Uani 1 1 d . . . . .
H51 H 0.758587 0.889910 0.656971 0.047 Uiso 1 1 calc R . . . .
C52 C 0.73241(10) 0.78216(17) 0.67279(9) 0.0315(6) Uani 1 1 d . . . . .
H52 H 0.752590 0.745452 0.665641 0.038 Uiso 1 1 calc R . . . .
C53 C 0.69782(9) 0.74865(16) 0.68754(8) 0.0278(5) Uani 1 1 d . . . . .
C54 C 0.68945(8) 0.65875(16) 0.68932(8) 0.0243(5) Uani 1 1 d . . . . .
C55 C 0.78094(10) 0.71692(17) 0.59321(9) 0.0308(5) Uani 1 1 d . . . . .
H55 H 0.810991 0.695035 0.612272 0.037 Uiso 1 1 calc R . . . .
C56 C 0.77868(11) 0.78680(18) 0.56522(10) 0.0366(6) Uani 1 1 d . . . . .
H56 H 0.806717 0.812123 0.565909 0.044 Uiso 1 1 calc R . . . .
C57 C 0.73379(11) 0.81813(18) 0.53620(10) 0.0379(6) Uani 1 1 d . . . . .
H57 H 0.731462 0.863683 0.516328 0.045 Uiso 1 1 calc R . . . .
C58 C 0.69248(11) 0.78177(17) 0.53675(9) 0.0332(6) Uani 1 1 d . . . . .
H58 H 0.662187 0.802997 0.517892 0.040 Uiso 1 1 calc R . . . .
C59 C 0.69733(9) 0.71253(15) 0.56625(8) 0.0268(5) Uani 1 1 d . . . . .
C60 C 0.65752(9) 0.66361(15) 0.56825(8) 0.0258(5) Uani 1 1 d . . . . .
C61 C 0.59313(9) 0.77607(16) 0.54503(9) 0.0291(5) Uani 1 1 d . . . . .
C62 C 0.56361(10) 0.79504(18) 0.49888(10) 0.0364(6) Uani 1 1 d . . . . .
H62 H 0.556494 0.753967 0.475531 0.044 Uiso 1 1 calc R . . . .
C63 C 0.54477(11) 0.8766(2) 0.48806(12) 0.0447(7) Uani 1 1 d . . . . .
H63 H 0.524751 0.890515 0.457267 0.054 Uiso 1 1 calc R . . . .
C64 C 0.55582(12) 0.93703(19) 0.52308(14) 0.0492(8) Uani 1 1 d . . . . .
H64 H 0.542929 0.991393 0.515721 0.059 Uiso 1 1 calc R . . . .
C65 C 0.58574(12) 0.9177(2) 0.56882(13) 0.0496(8) Uani 1 1 d . . . . .
H65 H 0.593305 0.959098 0.592033 0.059 Uiso 1 1 calc R . . . .
C66 C 0.60475(10) 0.83571(18) 0.58032(11) 0.0378(6) Uani 1 1 d . . . . .
H66 H 0.624767 0.821799 0.611107 0.045 Uiso 1 1 calc R . . . .
C67 C 0.58555(9) 0.61972(16) 0.56148(8) 0.0262(5) Uani 1 1 d . . . . .
C68 C 0.53608(9) 0.61241(17) 0.55590(8) 0.0287(5) Uani 1 1 d . . . . .
C69 C 0.50409(10) 0.68215(18) 0.54800(10) 0.0346(6) Uani 1 1 d . . . . .
H69 H 0.515049 0.737017 0.547002 0.042 Uiso 1 1 calc R . . . .
C70 C 0.45717(10) 0.6693(2) 0.54184(11) 0.0394(6) Uani 1 1 d . . . . .
H70 H 0.436448 0.715380 0.536751 0.047 Uiso 1 1 calc R . . . .
C71 C 0.44047(10) 0.5875(2) 0.54318(11) 0.0419(7) Uani 1 1 d . . . . .
H71 H 0.408303 0.578771 0.537827 0.050 Uiso 1 1 calc R . . . .
C72 C 0.47145(10) 0.51903(19) 0.55242(10) 0.0376(6) Uani 1 1 d . . . . .
H72 H 0.459813 0.464865 0.553836 0.045 Uiso 1 1 calc R . . . .
C73 C 0.52016(9) 0.52900(17) 0.55976(9) 0.0301(5) Uani 1 1 d . . . . .
C74 C 0.55319(9) 0.45553(17) 0.57032(9) 0.0289(5) Uani 1 1 d . . . . .
C75 C 0.53825(10) 0.37260(18) 0.57525(9) 0.0347(6) Uani 1 1 d . . . . .
H75 H 0.506626 0.363534 0.571746 0.042 Uiso 1 1 calc R . . . .
C76 C 0.56958(11) 0.30451(17) 0.58517(10) 0.0375(6) Uani 1 1 d . . . . .
H76 H 0.559331 0.250816 0.589688 0.045 Uiso 1 1 calc R . . . .
C77 C 0.61638(10) 0.31591(17) 0.58844(10) 0.0366(6) Uani 1 1 d . . . . .
H77 H 0.636919 0.269470 0.593886 0.044 Uiso 1 1 calc R . . . .
C78 C 0.63247(9) 0.39626(16) 0.58360(9) 0.0297(5) Uani 1 1 d . . . . .
H78 H 0.663497 0.403394 0.584956 0.036 Uiso 1 1 calc R . . . .
C79 C 0.60211(9) 0.46704(16) 0.57666(8) 0.0266(5) Uani 1 1 d . . . . .
C80 C 0.61790(9) 0.55233(15) 0.57398(8) 0.0252(5) Uani 1 1 d . . . . .
P1 P 0.93042(3) 0.75369(5) 0.62362(3) 0.03545(15) Uani 1 1 d . . . . .
F1 F 0.93338(12) 0.82396(15) 0.58854(11) 0.0938(10) Uani 1 1 d . . . . .
F2 F 0.97043(7) 0.70072(12) 0.61387(7) 0.0519(5) Uani 1 1 d . . . . .
F3 F 0.89027(8) 0.70479(19) 0.58106(9) 0.0832(8) Uani 1 1 d . . . . .
F4 F 0.92606(14) 0.68337(17) 0.65760(11) 0.1006(10) Uani 1 1 d . . . . .
F5 F 0.88965(7) 0.80862(14) 0.63139(7) 0.0568(5) Uani 1 1 d . . . . .
F6 F 0.96990(8) 0.80041(19) 0.66676(10) 0.0929(10) Uani 1 1 d . . . . .
O5 O 0.500000 0.5439(2) 0.750000 0.0667(11) Uani 1 2 d S T P A .
C81 C 0.48276(14) 0.4975(3) 0.70874(15) 0.0674(11) Uani 1 1 d D . . . .
H81C H 0.451312 0.476260 0.704875 0.081 Uiso 0.526(10) 1 calc R . . A 2
H81D H 0.503597 0.448301 0.714138 0.081 Uiso 0.526(10) 1 calc R . . A 2
H81A H 0.457721 0.458331 0.707976 0.081 Uiso 0.474(10) 1 calc R . . A 1
H81B H 0.508486 0.465744 0.705058 0.081 Uiso 0.474(10) 1 calc R . . A 1
C82 C 0.4619(5) 0.5675(8) 0.6693(4) 0.073(2) Uani 0.474(10) 1 d D . . A 1
H82A H 0.431996 0.588660 0.668981 0.110 Uiso 0.474(10) 1 calc GR . . A 1
H82B H 0.456450 0.543117 0.639321 0.110 Uiso 0.474(10) 1 calc GR . . A 1
H82C H 0.484550 0.613410 0.675784 0.110 Uiso 0.474(10) 1 calc GR . . A 1
C82A C 0.4774(4) 0.5311(8) 0.6653(3) 0.073(2) Uani 0.526(10) 1 d D . . A 2
H82D H 0.462732 0.586206 0.661278 0.110 Uiso 0.526(10) 1 calc GR . . A 2
H82E H 0.457414 0.494104 0.640571 0.110 Uiso 0.526(10) 1 calc GR . . A 2
H82F H 0.508540 0.536048 0.664052 0.110 Uiso 0.526(10) 1 calc GR . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N1 2.120(2) . ?
Ir1 N3 2.100(2) . ?
Ir1 N5 2.161(2) . ?
Ir1 N6 2.294(2) . ?
Ir1 C1 2.000(3) . ?
Ir1 C28 2.034(2) . ?
O1 N8 1.213(3) . ?
O2 N8 1.211(3) . ?
O3 N9 1.222(3) . ?
O4 N9 1.236(3) . ?
N1 C7 1.346(3) . ?
N1 C27 1.396(3) . ?
N2 C7 1.353(3) . ?
N2 C8 1.448(3) . ?
N2 C14 1.391(3) . ?
N3 C34 1.349(3) . ?
N3 C54 1.391(3) . ?
N4 C34 1.360(3) . ?
N4 C35 1.451(3) . ?
N4 C41 1.394(3) . ?
N5 C55 1.346(3) . ?
N5 C59 1.359(3) . ?
N6 C60 1.342(3) . ?
N6 C80 1.386(3) . ?
N7 C60 1.364(3) . ?
N7 C61 1.452(3) . ?
N7 C67 1.392(3) . ?
N8 C3 1.483(3) . ?
N9 C30 1.479(3) . ?
C1 C2 1.401(3) . ?
C1 C6 1.421(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(4) . ?
C3 C4 1.391(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.399(4) . ?
C6 C7 1.465(3) . ?
C8 C9 1.387(4) . ?
C8 C13 1.383(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.382(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.390(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.385(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.447(4) . ?
C14 C27 1.387(4) . ?
C15 C16 1.411(4) . ?
C15 C20 1.424(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.381(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.395(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.373(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.413(4) . ?
C20 C21 1.461(4) . ?
C21 C22 1.413(4) . ?
C21 C26 1.425(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.374(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.398(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.376(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.398(4) . ?
C26 C27 1.441(3) . ?
C28 C29 1.394(3) . ?
C28 C33 1.417(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.391(4) . ?
C30 C31 1.382(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.387(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.401(3) . ?
C33 C34 1.459(3) . ?
C35 C36 1.390(4) . ?
C35 C40 1.387(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.389(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.391(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.389(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.393(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.449(4) . ?
C41 C54 1.387(4) . ?
C42 C43 1.413(4) . ?
C42 C47 1.418(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.378(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.388(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.373(5) . ?
C46 H46 0.9300 . ?
C46 C47 1.414(4) . ?
C47 C48 1.462(4) . ?
C48 C49 1.414(4) . ?
C48 C53 1.428(4) . ?
C49 H49 0.9300 . ?
C49 C50 1.371(5) . ?
C50 H50 0.9300 . ?
C50 C51 1.404(4) . ?
C51 H51 0.9300 . ?
C51 C52 1.380(4) . ?
C52 H52 0.9300 . ?
C52 C53 1.403(4) . ?
C53 C54 1.442(4) . ?
C55 H55 0.9300 . ?
C55 C56 1.387(4) . ?
C56 H56 0.9300 . ?
C56 C57 1.386(4) . ?
C57 H57 0.9300 . ?
C57 C58 1.381(4) . ?
C58 H58 0.9300 . ?
C58 C59 1.393(4) . ?
C59 C60 1.452(4) . ?
C61 C62 1.384(4) . ?
C61 C66 1.377(4) . ?
C62 H62 0.9300 . ?
C62 C63 1.390(4) . ?
C63 H63 0.9300 . ?
C63 C64 1.381(5) . ?
C64 H64 0.9300 . ?
C64 C65 1.378(5) . ?
C65 H65 0.9300 . ?
C65 C66 1.399(4) . ?
C66 H66 0.9300 . ?
C67 C68 1.441(4) . ?
C67 C80 1.389(3) . ?
C68 C69 1.419(4) . ?
C68 C73 1.420(4) . ?
C69 H69 0.9300 . ?
C69 C70 1.370(4) . ?
C70 H70 0.9300 . ?
C70 C71 1.390(4) . ?
C71 H71 0.9300 . ?
C71 C72 1.380(4) . ?
C72 H72 0.9300 . ?
C72 C73 1.408(4) . ?
C73 C74 1.477(4) . ?
C74 C75 1.410(4) . ?
C74 C79 1.425(4) . ?
C75 H75 0.9300 . ?
C75 C76 1.381(4) . ?
C76 H76 0.9300 . ?
C76 C77 1.391(4) . ?
C77 H77 0.9300 . ?
C77 C78 1.385(4) . ?
C78 H78 0.9300 . ?
C78 C79 1.405(4) . ?
C79 C80 1.438(3) . ?
P1 F1 1.580(2) . ?
P1 F2 1.5962(19) . ?
P1 F3 1.590(2) . ?
P1 F4 1.571(3) . ?
P1 F5 1.6023(19) . ?
P1 F6 1.575(2) . ?
O5 C81 1.382(4) 2_656 ?
O5 C81 1.382(4) . ?
C81 H81C 0.9700 . ?
C81 H81D 0.9700 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 C82 1.578(12) . ?
C81 C82A 1.399(10) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C82A H82D 0.9600 . ?
C82A H82E 0.9600 . ?
C82A H82F 0.9600 . ?

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
N1 Ir1 N5 83.78(8) . . ?
N1 Ir1 N6 110.83(7) . . ?
N3 Ir1 N1 170.03(8) . . ?
N3 Ir1 N5 104.32(8) . . ?
N3 Ir1 N6 77.32(7) . . ?
N5 Ir1 N6 74.85(8) . . ?
C1 Ir1 N1 79.65(9) . . ?
C1 Ir1 N3 93.04(9) . . ?
C1 Ir1 N5 100.21(9) . . ?
C1 Ir1 N6 167.43(9) . . ?
C1 Ir1 C28 83.94(9) . . ?
C28 Ir1 N1 92.88(9) . . ?
C28 Ir1 N3 79.53(9) . . ?
C28 Ir1 N5 174.08(8) . . ?
C28 Ir1 N6 101.94(9) . . ?
C7 N1 Ir1 112.09(15) . . ?
C7 N1 C27 106.2(2) . . ?
C27 N1 Ir1 141.65(17) . . ?
C7 N2 C8 127.3(2) . . ?
C7 N2 C14 107.6(2) . . ?
C14 N2 C8 124.8(2) . . ?
C34 N3 Ir1 111.63(16) . . ?
C34 N3 C54 106.7(2) . . ?
C54 N3 Ir1 139.80(17) . . ?
C34 N4 C35 123.2(2) . . ?
C34 N4 C41 107.8(2) . . ?
C41 N4 C35 129.0(2) . . ?
C55 N5 Ir1 123.30(18) . . ?
C55 N5 C59 118.6(2) . . ?
C59 N5 Ir1 117.63(16) . . ?
C60 N6 Ir1 107.42(16) . . ?
C60 N6 C80 105.4(2) . . ?
C80 N6 Ir1 139.25(16) . . ?
C60 N7 C61 126.4(2) . . ?
C60 N7 C67 106.9(2) . . ?
C67 N7 C61 126.7(2) . . ?
O1 N8 C3 118.8(2) . . ?
O2 N8 O1 122.6(2) . . ?
O2 N8 C3 118.6(2) . . ?
O3 N9 O4 123.3(2) . . ?
O3 N9 C30 118.7(2) . . ?
O4 N9 C30 118.1(2) . . ?
C2 C1 Ir1 125.42(19) . . ?
C2 C1 C6 117.2(2) . . ?
C6 C1 Ir1 117.35(18) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(2) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 N8 118.3(2) . . ?
C2 C3 C4 123.3(2) . . ?
C4 C3 N8 118.3(2) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 C3 118.1(2) . . ?
C5 C4 H4 121.0 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(2) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C7 111.5(2) . . ?
C5 C6 C1 122.1(2) . . ?
C5 C6 C7 126.3(2) . . ?
N1 C7 N2 111.1(2) . . ?
N1 C7 C6 118.9(2) . . ?
N2 C7 C6 130.0(2) . . ?
C9 C8 N2 119.2(3) . . ?
C13 C8 N2 117.8(3) . . ?
C13 C8 C9 122.8(3) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 C8 118.1(3) . . ?
C10 C9 H9 120.9 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.3(4) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.3(4) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 118.1(3) . . ?
C8 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?
N2 C14 C15 129.5(2) . . ?
C27 C14 N2 106.4(2) . . ?
C27 C14 C15 124.1(2) . . ?
C16 C15 C14 125.2(3) . . ?
C16 C15 C20 119.1(2) . . ?
C20 C15 C14 115.7(2) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(3) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.1 . . ?
C18 C19 C20 121.8(3) . . ?
C20 C19 H19 119.1 . . ?
C15 C20 C21 121.0(2) . . ?
C19 C20 C15 118.0(3) . . ?
C19 C20 C21 121.1(3) . . ?
C22 C21 C20 121.4(2) . . ?
C22 C21 C26 117.5(3) . . ?
C26 C21 C20 121.1(2) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.8(3) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.6(3) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.4(2) . . ?
C26 C25 H25 119.3 . . ?
C21 C26 C27 117.5(2) . . ?
C25 C26 C21 119.5(2) . . ?
C25 C26 C27 122.9(2) . . ?
N1 C27 C26 130.8(2) . . ?
C14 C27 N1 108.7(2) . . ?
C14 C27 C26 120.5(2) . . ?
C29 C28 Ir1 126.53(19) . . ?
C29 C28 C33 117.6(2) . . ?
C33 C28 Ir1 115.88(17) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.6(2) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 N9 118.9(2) . . ?
C31 C30 N9 118.0(2) . . ?
C31 C30 C29 123.1(2) . . ?
C30 C31 H31 120.8 . . ?
C30 C31 C32 118.4(2) . . ?
C32 C31 H31 120.8 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.6(2) . . ?
C33 C32 H32 120.2 . . ?
C28 C33 C34 111.7(2) . . ?
C32 C33 C28 121.8(2) . . ?
C32 C33 C34 126.5(2) . . ?
N3 C34 N4 110.3(2) . . ?
N3 C34 C33 118.8(2) . . ?
N4 C34 C33 130.9(2) . . ?
C36 C35 N4 119.4(2) . . ?
C40 C35 N4 118.9(2) . . ?
C40 C35 C36 121.6(3) . . ?
C35 C36 H36 120.7 . . ?
C37 C36 C35 118.5(3) . . ?
C37 C36 H36 120.7 . . ?
C36 C37 H37 119.6 . . ?
C36 C37 C38 120.9(3) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.7(3) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.3(3) . . ?
C40 C39 H39 119.9 . . ?
C35 C40 C39 119.0(3) . . ?
C35 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
N4 C41 C42 130.6(2) . . ?
C54 C41 N4 106.2(2) . . ?
C54 C41 C42 123.1(2) . . ?
C43 C42 C41 123.8(3) . . ?
C43 C42 C47 119.8(3) . . ?
C47 C42 C41 116.3(2) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.2(3) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.3(3) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.5(3) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 H46 119.4 . . ?
C45 C46 C47 121.3(3) . . ?
C47 C46 H46 119.4 . . ?
C42 C47 C48 121.1(2) . . ?
C46 C47 C42 117.8(3) . . ?
C46 C47 C48 121.2(3) . . ?
C49 C48 C47 121.8(3) . . ?
C49 C48 C53 117.4(3) . . ?
C53 C48 C47 120.8(2) . . ?
C48 C49 H49 118.9 . . ?
C50 C49 C48 122.1(3) . . ?
C50 C49 H49 118.9 . . ?
C49 C50 H50 120.1 . . ?
C49 C50 C51 119.9(3) . . ?
C51 C50 H50 120.1 . . ?
C50 C51 H51 120.1 . . ?
C52 C51 C50 119.8(3) . . ?
C52 C51 H51 120.1 . . ?
C51 C52 H52 119.5 . . ?
C51 C52 C53 121.0(3) . . ?
C53 C52 H52 119.5 . . ?
C48 C53 C54 117.3(2) . . ?
C52 C53 C48 119.5(2) . . ?
C52 C53 C54 123.1(2) . . ?
N3 C54 C53 130.1(2) . . ?
C41 C54 N3 108.7(2) . . ?
C41 C54 C53 121.1(2) . . ?
N5 C55 H55 118.9 . . ?
N5 C55 C56 122.3(3) . . ?
C56 C55 H55 118.9 . . ?
C55 C56 H56 120.7 . . ?
C57 C56 C55 118.6(3) . . ?
C57 C56 H56 120.7 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.1(3) . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 120.8 . . ?
C57 C58 C59 118.4(3) . . ?
C59 C58 H58 120.8 . . ?
N5 C59 C58 122.0(2) . . ?
N5 C59 C60 112.9(2) . . ?
C58 C59 C60 124.9(2) . . ?
N6 C60 N7 111.9(2) . . ?
N6 C60 C59 120.3(2) . . ?
N7 C60 C59 127.7(2) . . ?
C62 C61 N7 119.3(2) . . ?
C66 C61 N7 118.7(2) . . ?
C66 C61 C62 122.0(3) . . ?
C61 C62 H62 120.6 . . ?
C61 C62 C63 118.8(3) . . ?
C63 C62 H62 120.6 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 119.9(3) . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 119.6 . . ?
C65 C64 C63 120.8(3) . . ?
C65 C64 H64 119.6 . . ?
C64 C65 H65 120.0 . . ?
C64 C65 C66 120.0(3) . . ?
C66 C65 H65 120.0 . . ?
C61 C66 C65 118.5(3) . . ?
C61 C66 H66 120.7 . . ?
C65 C66 H66 120.7 . . ?
N7 C67 C68 130.4(2) . . ?
C80 C67 N7 106.0(2) . . ?
C80 C67 C68 123.7(2) . . ?
C69 C68 C67 124.3(2) . . ?
C69 C68 C73 119.9(2) . . ?
C73 C68 C67 115.8(2) . . ?
C68 C69 H69 119.7 . . ?
C70 C69 C68 120.5(3) . . ?
C70 C69 H69 119.7 . . ?
C69 C70 H70 119.9 . . ?
C69 C70 C71 120.1(3) . . ?
C71 C70 H70 119.9 . . ?
C70 C71 H71 119.9 . . ?
C72 C71 C70 120.3(3) . . ?
C72 C71 H71 119.9 . . ?
C71 C72 H72 119.1 . . ?
C71 C72 C73 121.8(3) . . ?
C73 C72 H72 119.1 . . ?
C68 C73 C74 121.3(2) . . ?
C72 C73 C68 117.3(2) . . ?
C72 C73 C74 121.4(3) . . ?
C75 C74 C73 122.1(2) . . ?
C75 C74 C79 117.6(2) . . ?
C79 C74 C73 120.3(2) . . ?
C74 C75 H75 119.3 . . ?
C76 C75 C74 121.4(3) . . ?
C76 C75 H75 119.3 . . ?
C75 C76 H76 119.9 . . ?
C75 C76 C77 120.3(3) . . ?
C77 C76 H76 119.9 . . ?
C76 C77 H77 119.9 . . ?
C78 C77 C76 120.1(3) . . ?
C78 C77 H77 119.9 . . ?
C77 C78 H78 119.9 . . ?
C77 C78 C79 120.3(3) . . ?
C79 C78 H78 119.9 . . ?
C74 C79 C80 117.5(2) . . ?
C78 C79 C74 120.0(2) . . ?
C78 C79 C80 122.5(2) . . ?
N6 C80 C67 109.8(2) . . ?
N6 C80 C79 129.1(2) . . ?
C67 C80 C79 121.0(2) . . ?
F1 P1 F2 88.70(12) . . ?
F1 P1 F3 90.07(18) . . ?
F1 P1 F5 89.22(12) . . ?
F2 P1 F5 177.71(12) . . ?
F3 P1 F2 88.55(11) . . ?
F3 P1 F5 90.48(11) . . ?
F4 P1 F1 178.5(2) . . ?
F4 P1 F2 91.96(13) . . ?
F4 P1 F3 88.61(18) . . ?
F4 P1 F5 90.09(14) . . ?
F4 P1 F6 89.81(19) . . ?
F6 P1 F1 91.51(19) . . ?
F6 P1 F2 91.75(12) . . ?
F6 P1 F3 178.40(19) . . ?
F6 P1 F5 89.28(12) . . ?
C81 O5 C81 116.3(5) 2_656 . ?
O5 C81 H81C 106.5 . . ?
O5 C81 H81D 106.5 . . ?
O5 C81 H81A 111.0 . . ?
O5 C81 H81B 111.0 . . ?
O5 C81 C82 103.6(5) . . ?
O5 C81 C82A 123.4(6) . . ?
H81C C81 H81D 106.5 . . ?
H81A C81 H81B 109.0 . . ?
C82 C81 H81A 111.0 . . ?
C82 C81 H81B 111.0 . . ?
C82A C81 H81C 106.5 . . ?
C82A C81 H81D 106.5 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C82A H82D 109.5 . . ?
C81 C82A H82E 109.5 . . ?
C81 C82A H82F 109.5 . . ?
H82D C82A H82E 109.5 . . ?
H82D C82A H82F 109.5 . . ?
H82E C82A H82F 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 N1 C7 N2 175.18(16) . . . . ?
Ir1 N1 C7 C6 -7.0(3) . . . . ?
Ir1 N1 C27 C14 -174.9(2) . . . . ?
Ir1 N1 C27 C26 8.1(4) . . . . ?
Ir1 N3 C34 N4 -164.00(15) . . . . ?
Ir1 N3 C34 C33 17.3(3) . . . . ?
Ir1 N3 C54 C41 157.96(19) . . . . ?
Ir1 N3 C54 C53 -26.2(4) . . . . ?
Ir1 N5 C55 C56 171.40(19) . . . . ?
Ir1 N5 C59 C58 -170.80(19) . . . . ?
Ir1 N5 C59 C60 4.2(3) . . . . ?
Ir1 N6 C60 N7 -153.17(16) . . . . ?
Ir1 N6 C60 C59 30.1(3) . . . . ?
Ir1 N6 C80 C67 139.3(2) . . . . ?
Ir1 N6 C80 C79 -44.5(4) . . . . ?
Ir1 C1 C2 C3 177.40(19) . . . . ?
Ir1 C1 C6 C5 -179.3(2) . . . . ?
Ir1 C1 C6 C7 3.5(3) . . . . ?
Ir1 C28 C29 C30 -179.74(18) . . . . ?
Ir1 C28 C33 C32 179.78(18) . . . . ?
Ir1 C28 C33 C34 -2.6(3) . . . . ?
O1 N8 C3 C2 173.3(3) . . . . ?
O1 N8 C3 C4 -4.3(4) . . . . ?
O2 N8 C3 C2 -5.4(4) . . . . ?
O2 N8 C3 C4 177.0(3) . . . . ?
O3 N9 C30 C29 6.5(4) . . . . ?
O3 N9 C30 C31 -172.3(2) . . . . ?
O4 N9 C30 C29 -173.9(2) . . . . ?
O4 N9 C30 C31 7.2(3) . . . . ?
N2 C8 C9 C10 -173.8(3) . . . . ?
N2 C8 C13 C12 173.7(3) . . . . ?
N2 C14 C15 C16 5.0(4) . . . . ?
N2 C14 C15 C20 -174.5(2) . . . . ?
N2 C14 C27 N1 0.0(3) . . . . ?
N2 C14 C27 C26 177.4(2) . . . . ?
N4 C35 C36 C37 -173.9(3) . . . . ?
N4 C35 C40 C39 173.8(3) . . . . ?
N4 C41 C42 C43 -5.8(4) . . . . ?
N4 C41 C42 C47 175.3(2) . . . . ?
N4 C41 C54 N3 3.0(3) . . . . ?
N4 C41 C54 C53 -173.3(2) . . . . ?
N5 C55 C56 C57 -1.2(4) . . . . ?
N5 C59 C60 N6 -24.8(3) . . . . ?
N5 C59 C60 N7 159.0(2) . . . . ?
N7 C61 C62 C63 177.3(3) . . . . ?
N7 C61 C66 C65 -177.7(3) . . . . ?
N7 C67 C68 C69 -5.5(4) . . . . ?
N7 C67 C68 C73 175.8(2) . . . . ?
N7 C67 C80 N6 3.2(3) . . . . ?
N7 C67 C80 C79 -173.4(2) . . . . ?
N8 C3 C4 C5 176.4(2) . . . . ?
N9 C30 C31 C32 178.1(2) . . . . ?
C1 C2 C3 N8 -176.2(2) . . . . ?
C1 C2 C3 C4 1.2(4) . . . . ?
C1 C6 C7 N1 2.6(3) . . . . ?
C1 C6 C7 N2 -180.0(2) . . . . ?
C2 C1 C6 C5 -2.0(4) . . . . ?
C2 C1 C6 C7 -179.2(2) . . . . ?
C2 C3 C4 C5 -1.1(4) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
C4 C5 C6 C1 2.2(4) . . . . ?
C4 C5 C6 C7 178.9(3) . . . . ?
C5 C6 C7 N1 -174.4(2) . . . . ?
C5 C6 C7 N2 3.0(4) . . . . ?
C6 C1 C2 C3 0.3(4) . . . . ?
C7 N1 C27 C14 1.4(3) . . . . ?
C7 N1 C27 C26 -175.7(2) . . . . ?
C7 N2 C8 C9 -95.3(3) . . . . ?
C7 N2 C8 C13 89.6(3) . . . . ?
C7 N2 C14 C15 175.8(3) . . . . ?
C7 N2 C14 C27 -1.4(3) . . . . ?
C8 N2 C7 N1 -172.1(2) . . . . ?
C8 N2 C7 C6 10.4(4) . . . . ?
C8 N2 C14 C15 -9.6(4) . . . . ?
C8 N2 C14 C27 173.2(2) . . . . ?
C8 C9 C10 C11 0.0(5) . . . . ?
C9 C8 C13 C12 -1.2(5) . . . . ?
C9 C10 C11 C12 -0.9(6) . . . . ?
C10 C11 C12 C13 0.8(6) . . . . ?
C11 C12 C13 C8 0.2(5) . . . . ?
C13 C8 C9 C10 1.1(4) . . . . ?
C14 N2 C7 N1 2.3(3) . . . . ?
C14 N2 C7 C6 -175.2(2) . . . . ?
C14 N2 C8 C9 91.2(3) . . . . ?
C14 N2 C8 C13 -83.9(3) . . . . ?
C14 C15 C16 C17 -177.5(3) . . . . ?
C14 C15 C20 C19 175.2(2) . . . . ?
C14 C15 C20 C21 -3.6(3) . . . . ?
C15 C14 C27 N1 -177.4(2) . . . . ?
C15 C14 C27 C26 0.0(4) . . . . ?
C15 C16 C17 C18 1.7(4) . . . . ?
C15 C20 C21 C22 -178.5(2) . . . . ?
C15 C20 C21 C26 3.0(4) . . . . ?
C16 C15 C20 C19 -4.3(4) . . . . ?
C16 C15 C20 C21 176.8(2) . . . . ?
C16 C17 C18 C19 -2.8(4) . . . . ?
C17 C18 C19 C20 0.3(4) . . . . ?
C18 C19 C20 C15 3.3(4) . . . . ?
C18 C19 C20 C21 -177.9(3) . . . . ?
C19 C20 C21 C22 2.7(4) . . . . ?
C19 C20 C21 C26 -175.8(2) . . . . ?
C20 C15 C16 C17 2.0(4) . . . . ?
C20 C21 C22 C23 -175.7(3) . . . . ?
C20 C21 C26 C25 176.3(2) . . . . ?
C20 C21 C26 C27 -0.6(4) . . . . ?
C21 C22 C23 C24 -0.6(5) . . . . ?
C21 C26 C27 N1 175.9(2) . . . . ?
C21 C26 C27 C14 -0.9(3) . . . . ?
C22 C21 C26 C25 -2.3(4) . . . . ?
C22 C21 C26 C27 -179.2(2) . . . . ?
C22 C23 C24 C25 -2.6(4) . . . . ?
C23 C24 C25 C26 3.2(4) . . . . ?
C24 C25 C26 C21 -0.7(4) . . . . ?
C24 C25 C26 C27 176.0(2) . . . . ?
C25 C26 C27 N1 -0.9(4) . . . . ?
C25 C26 C27 C14 -177.7(2) . . . . ?
C26 C21 C22 C23 3.0(4) . . . . ?
C27 N1 C7 N2 -2.3(3) . . . . ?
C27 N1 C7 C6 175.5(2) . . . . ?
C27 C14 C15 C16 -178.3(3) . . . . ?
C27 C14 C15 C20 2.2(4) . . . . ?
C28 C29 C30 N9 -178.7(2) . . . . ?
C28 C29 C30 C31 0.0(4) . . . . ?
C28 C33 C34 N3 -10.2(3) . . . . ?
C28 C33 C34 N4 171.4(2) . . . . ?
C29 C28 C33 C32 -0.4(4) . . . . ?
C29 C28 C33 C34 177.2(2) . . . . ?
C29 C30 C31 C32 -0.7(4) . . . . ?
C30 C31 C32 C33 0.7(4) . . . . ?
C31 C32 C33 C28 -0.2(4) . . . . ?
C31 C32 C33 C34 -177.5(2) . . . . ?
C32 C33 C34 N3 167.3(2) . . . . ?
C32 C33 C34 N4 -11.1(4) . . . . ?
C33 C28 C29 C30 0.5(3) . . . . ?
C34 N3 C54 C41 -4.1(3) . . . . ?
C34 N3 C54 C53 171.7(2) . . . . ?
C34 N4 C35 C36 105.9(3) . . . . ?
C34 N4 C35 C40 -69.8(3) . . . . ?
C34 N4 C41 C42 178.8(2) . . . . ?
C34 N4 C41 C54 -0.8(3) . . . . ?
C35 N4 C34 N3 177.7(2) . . . . ?
C35 N4 C34 C33 -3.8(4) . . . . ?
C35 N4 C41 C42 -0.7(4) . . . . ?
C35 N4 C41 C54 179.8(2) . . . . ?
C35 C36 C37 C38 -0.4(5) . . . . ?
C36 C35 C40 C39 -1.8(5) . . . . ?
C36 C37 C38 C39 -0.7(6) . . . . ?
C37 C38 C39 C40 0.5(5) . . . . ?
C38 C39 C40 C35 0.7(5) . . . . ?
C40 C35 C36 C37 1.6(5) . . . . ?
C41 N4 C34 N3 -1.8(3) . . . . ?
C41 N4 C34 C33 176.7(2) . . . . ?
C41 N4 C35 C36 -74.7(4) . . . . ?
C41 N4 C35 C40 109.6(3) . . . . ?
C41 C42 C43 C44 179.0(3) . . . . ?
C41 C42 C47 C46 -177.6(2) . . . . ?
C41 C42 C47 C48 1.8(3) . . . . ?
C42 C41 C54 N3 -176.6(2) . . . . ?
C42 C41 C54 C53 7.1(4) . . . . ?
C42 C43 C44 C45 -0.3(5) . . . . ?
C42 C47 C48 C49 179.3(2) . . . . ?
C42 C47 C48 C53 -0.4(4) . . . . ?
C43 C42 C47 C46 3.4(4) . . . . ?
C43 C42 C47 C48 -177.2(2) . . . . ?
C43 C44 C45 C46 1.4(5) . . . . ?
C44 C45 C46 C47 -0.1(5) . . . . ?
C45 C46 C47 C42 -2.3(4) . . . . ?
C45 C46 C47 C48 178.2(3) . . . . ?
C46 C47 C48 C49 -1.3(4) . . . . ?
C46 C47 C48 C53 179.0(2) . . . . ?
C47 C42 C43 C44 -2.1(4) . . . . ?
C47 C48 C49 C50 -179.6(3) . . . . ?
C47 C48 C53 C52 -175.5(2) . . . . ?
C47 C48 C53 C54 2.0(3) . . . . ?
C48 C49 C50 C51 -2.9(5) . . . . ?
C48 C53 C54 N3 179.3(2) . . . . ?
C48 C53 C54 C41 -5.3(3) . . . . ?
C49 C48 C53 C52 4.7(4) . . . . ?
C49 C48 C53 C54 -177.7(2) . . . . ?
C49 C50 C51 C52 0.8(5) . . . . ?
C50 C51 C52 C53 4.1(4) . . . . ?
C51 C52 C53 C48 -6.9(4) . . . . ?
C51 C52 C53 C54 175.7(2) . . . . ?
C52 C53 C54 N3 -3.2(4) . . . . ?
C52 C53 C54 C41 172.2(2) . . . . ?
C53 C48 C49 C50 0.1(4) . . . . ?
C54 N3 C34 N4 3.6(3) . . . . ?
C54 N3 C34 C33 -175.1(2) . . . . ?
C54 C41 C42 C43 173.7(2) . . . . ?
C54 C41 C42 C47 -5.2(3) . . . . ?
C55 N5 C59 C58 1.8(4) . . . . ?
C55 N5 C59 C60 176.9(2) . . . . ?
C55 C56 C57 C58 2.3(4) . . . . ?
C56 C57 C58 C59 -1.3(4) . . . . ?
C57 C58 C59 N5 -0.8(4) . . . . ?
C57 C58 C59 C60 -175.2(2) . . . . ?
C58 C59 C60 N6 150.0(2) . . . . ?
C58 C59 C60 N7 -26.2(4) . . . . ?
C59 N5 C55 C56 -0.8(4) . . . . ?
C60 N6 C80 C67 -3.4(3) . . . . ?
C60 N6 C80 C79 172.8(2) . . . . ?
C60 N7 C61 C62 107.3(3) . . . . ?
C60 N7 C61 C66 -74.6(3) . . . . ?
C60 N7 C67 C68 177.1(2) . . . . ?
C60 N7 C67 C80 -1.7(3) . . . . ?
C61 N7 C60 N6 177.2(2) . . . . ?
C61 N7 C60 C59 -6.4(4) . . . . ?
C61 N7 C67 C68 -0.5(4) . . . . ?
C61 N7 C67 C80 -179.3(2) . . . . ?
C61 C62 C63 C64 0.3(5) . . . . ?
C62 C61 C66 C65 0.3(5) . . . . ?
C62 C63 C64 C65 0.5(5) . . . . ?
C63 C64 C65 C66 -0.9(5) . . . . ?
C64 C65 C66 C61 0.5(5) . . . . ?
C66 C61 C62 C63 -0.7(4) . . . . ?
C67 N7 C60 N6 -0.4(3) . . . . ?
C67 N7 C60 C59 176.1(2) . . . . ?
C67 N7 C61 C62 -75.6(3) . . . . ?
C67 N7 C61 C66 102.5(3) . . . . ?
C67 C68 C69 C70 178.3(3) . . . . ?
C67 C68 C73 C72 -177.2(2) . . . . ?
C67 C68 C73 C74 1.8(3) . . . . ?
C68 C67 C80 N6 -175.7(2) . . . . ?
C68 C67 C80 C79 7.7(4) . . . . ?
C68 C69 C70 C71 -0.1(4) . . . . ?
C68 C73 C74 C75 178.6(2) . . . . ?
C68 C73 C74 C79 -0.3(4) . . . . ?
C69 C68 C73 C72 4.0(4) . . . . ?
C69 C68 C73 C74 -176.9(2) . . . . ?
C69 C70 C71 C72 2.4(5) . . . . ?
C70 C71 C72 C73 -1.3(5) . . . . ?
C71 C72 C73 C68 -1.8(4) . . . . ?
C71 C72 C73 C74 179.1(3) . . . . ?
C72 C73 C74 C75 -2.3(4) . . . . ?
C72 C73 C74 C79 178.7(2) . . . . ?
C73 C68 C69 C70 -3.1(4) . . . . ?
C73 C74 C75 C76 -179.9(3) . . . . ?
C73 C74 C79 C78 -175.8(2) . . . . ?
C73 C74 C79 C80 2.1(3) . . . . ?
C74 C75 C76 C77 -2.9(4) . . . . ?
C74 C79 C80 N6 178.5(2) . . . . ?
C74 C79 C80 C67 -5.7(4) . . . . ?
C75 C74 C79 C78 5.2(4) . . . . ?
C75 C74 C79 C80 -176.9(2) . . . . ?
C75 C76 C77 C78 2.6(4) . . . . ?
C76 C77 C78 C79 1.8(4) . . . . ?
C77 C78 C79 C74 -5.7(4) . . . . ?
C77 C78 C79 C80 176.5(2) . . . . ?
C78 C79 C80 N6 -3.7(4) . . . . ?
C78 C79 C80 C67 172.1(2) . . . . ?
C79 C74 C75 C76 -1.0(4) . . . . ?
C80 N6 C60 N7 2.3(3) . . . . ?
C80 N6 C60 C59 -174.4(2) . . . . ?
C80 C67 C68 C69 173.1(2) . . . . ?
C80 C67 C68 C73 -5.6(4) . . . . ?
C81 O5 C81 C82 175.0(6) 2_656 . . . ?
C81 O5 C81 C82A -160.5(7) 2_656 . . . ?

_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 3.473
_oxdiff_exptl_absorpt_empirical_full_min 0.792

# start Validation Reply Form
_vrf_PLAT990_Compound_6_7093-9151-kkm3_sq 
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...          ! Note  
RESPONSE: The procedure has been done using cif/fcf.
;
# end Validation Reply Form


####################################################################### 
# 
# 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_N^C6_1ver0-7093-10712_kkm3l
_database_code_depnum_ccdc_archive 'CCDC 1964890'
loop_
_audit_author_name
_audit_author_address
'Vladislav V. Gurzhiy'
;St Petersburg State University
Russia
;
_audit_update_record             
;
2019-11-10 deposited with the CCDC.	2020-04-14 downloaded from the CCDC.
;
_audit_creation_date             2019-11-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H17 N3 O2'
_chemical_formula_sum            'C27 H17 N3 O2'
_chemical_formula_weight         415.43
_chemical_absolute_configuration ?
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   27.1016(9)
_cell_length_b                   11.3994(5)
_cell_length_c                   6.2796(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1940.03(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4124
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.7300
_cell_measurement_theta_min      3.5730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'translucent yellow'
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            19264
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.877
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -12.00   96.00   1.0000   66.0000
omega____ theta____ kappa____ phi______ frames
    -       23.5178   19.0000 -120.0000 108

#__ type_ start__ end____ width___ exp.time_
  2 omega    9.00   52.00   1.0000   66.0000
omega____ theta____ kappa____ phi______ frames
    -       23.5178   77.0000    0.0000 43

#__ type_ start__ end____ width___ exp.time_
  3 omega  -79.00  -48.00   1.0000   66.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241  -38.0000    0.0000 31

#__ type_ start__ end____ width___ exp.time_
  4 omega   59.00  100.00   1.0000   66.0000
omega____ theta____ kappa____ phi______ frames
    -       23.5178 -178.0000   30.0000 41

#__ type_ start__ end____ width___ exp.time_
  5 omega   -7.00   20.00   1.0000   66.0000
omega____ theta____ kappa____ phi______ frames
    -       23.5178   77.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
  6 omega   49.00   82.00   1.0000   66.0000
omega____ theta____ kappa____ phi______ frames
    -       23.5178   77.0000    0.0000 33

#__ type_ start__ end____ width___ exp.time_
  7 omega    5.00   39.00   1.0000   66.0000
omega____ theta____ kappa____ phi______ frames
    -       23.5178   77.0000 -120.0000 34

#__ type_ start__ end____ width___ exp.time_
  8 omega  -84.00  -57.00   1.0000   66.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241  -19.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
  9 omega  -93.00  -47.00   1.0000   66.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241 -178.0000  -90.0000 46

#__ type_ start__ end____ width___ exp.time_
 10 omega  -45.00   -5.00   1.0000   66.0000
omega____ theta____ kappa____ phi______ frames
    -       23.5178  -49.0000  140.0000 40

#__ type_ start__ end____ width___ exp.time_
 11 omega  -23.00   51.00   1.0000   66.0000
omega____ theta____ kappa____ phi______ frames
    -       23.5178  -99.0000 -150.0000 74

#__ type_ start__ end____ width___ exp.time_
 12 omega   39.00   65.00   1.0000   66.0000
omega____ theta____ kappa____ phi______ frames
    -       23.5178  -99.0000  -30.0000 26
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0132876000
_diffrn_orient_matrix_UB_12      -0.0416467000
_diffrn_orient_matrix_UB_13      0.0611780000
_diffrn_orient_matrix_UB_21      -0.0087124000
_diffrn_orient_matrix_UB_22      0.0456191000
_diffrn_orient_matrix_UB_23      0.0670667000
_diffrn_orient_matrix_UB_31      -0.0208020000
_diffrn_orient_matrix_UB_32      0.0075176000
_diffrn_orient_matrix_UB_33      -0.0671737000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.833
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4014
_reflns_number_total             4446
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.51
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.2(1)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4446
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.058
_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)+(0.0375P)²+0.4364P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0935
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.2(19)
 -0.2(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24),
  C25(H25)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.22190(7) 0.58058(19) 1.2849(3) 0.0296(5) Uani 1 1 d . . . . .
O2 O 0.21589(7) 0.76999(19) 1.2671(4) 0.0318(5) Uani 1 1 d . . . . .
N1 N 0.35091(7) 0.55925(19) 0.3411(4) 0.0155(5) Uani 1 1 d . . . . .
N2 N 0.36734(7) 0.75177(18) 0.3278(4) 0.0147(5) Uani 1 1 d . . . . .
N3 N 0.22968(8) 0.6750(2) 1.1964(4) 0.0224(5) Uani 1 1 d . . . . .
C1 C 0.30519(9) 0.5706(2) 0.7401(5) 0.0166(5) Uani 1 1 d . . . . .
H1 H 0.319794 0.501408 0.693318 0.020 Uiso 1 1 calc R . . . .
C2 C 0.27827(9) 0.5702(2) 0.9275(4) 0.0183(6) Uani 1 1 d . . . . .
H2 H 0.274609 0.501796 1.006719 0.022 Uiso 1 1 calc R . . . .
C3 C 0.25698(9) 0.6742(2) 0.9938(4) 0.0179(6) Uani 1 1 d . . . . .
C4 C 0.26015(9) 0.7770(2) 0.8766(5) 0.0197(6) Uani 1 1 d . . . . .
H4 H 0.244571 0.845091 0.922595 0.024 Uiso 1 1 calc R . . . .
C5 C 0.28722(9) 0.7756(2) 0.6885(5) 0.0179(6) Uani 1 1 d . . . . .
H5 H 0.289701 0.843501 0.607178 0.021 Uiso 1 1 calc R . . . .
C6 C 0.31083(9) 0.6726(2) 0.6201(4) 0.0153(5) Uani 1 1 d . . . . .
C7 C 0.34175(9) 0.6627(2) 0.4295(4) 0.0146(5) Uani 1 1 d . . . . .
C8 C 0.36569(8) 0.8761(2) 0.3682(5) 0.0145(5) Uani 1 1 d . . . . .
C9 C 0.39024(9) 0.9204(2) 0.5434(5) 0.0170(6) Uani 1 1 d . . . . .
H9 H 0.405281 0.870283 0.640531 0.020 Uiso 1 1 calc R . . . .
C10 C 0.39208(9) 1.0405(2) 0.5720(5) 0.0196(6) Uani 1 1 d . . . . .
H10 H 0.408537 1.071576 0.689053 0.023 Uiso 1 1 calc R . . . .
C11 C 0.36942(9) 1.1153(2) 0.4265(5) 0.0194(6) Uani 1 1 d . . . . .
H11 H 0.371115 1.196115 0.446036 0.023 Uiso 1 1 calc R . . . .
C12 C 0.34446(9) 1.0701(2) 0.2534(5) 0.0192(6) Uani 1 1 d . . . . .
H12 H 0.329071 1.120272 0.157241 0.023 Uiso 1 1 calc R . . . .
C13 C 0.34238(8) 0.9492(2) 0.2230(5) 0.0168(6) Uani 1 1 d . . . . .
H13 H 0.325598 0.917907 0.106994 0.020 Uiso 1 1 calc R . . . .
C14 C 0.39536(9) 0.6995(2) 0.1686(4) 0.0144(5) Uani 1 1 d . . . . .
C15 C 0.43197(8) 0.7451(2) 0.0259(4) 0.0148(5) Uani 1 1 d . . . . .
C16 C 0.45155(9) 0.8601(2) 0.0346(4) 0.0158(5) Uani 1 1 d . . . . .
H16 H 0.439636 0.912611 0.135657 0.019 Uiso 1 1 calc R . . . .
C17 C 0.48786(8) 0.8955(2) -0.1037(5) 0.0178(6) Uani 1 1 d . . . . .
H17 H 0.500565 0.971107 -0.094886 0.021 Uiso 1 1 calc R . . . .
C18 C 0.50568(9) 0.8182(2) -0.2574(5) 0.0192(6) Uani 1 1 d . . . . .
H18 H 0.529674 0.842952 -0.353178 0.023 Uiso 1 1 calc R . . . .
C19 C 0.48787(8) 0.7050(2) -0.2679(5) 0.0175(6) Uani 1 1 d . . . . .
H19 H 0.500266 0.654304 -0.370818 0.021 Uiso 1 1 calc R . . . .
C20 C 0.45138(8) 0.6644(2) -0.1265(4) 0.0147(5) Uani 1 1 d . . . . .
C21 C 0.43540(8) 0.5408(2) -0.1287(5) 0.0152(5) Uani 1 1 d . . . . .
C22 C 0.45188(9) 0.4597(2) -0.2824(5) 0.0192(6) Uani 1 1 d . . . . .
H22 H 0.473229 0.484758 -0.389094 0.023 Uiso 1 1 calc R . . . .
C23 C 0.43703(9) 0.3440(2) -0.2781(5) 0.0210(6) Uani 1 1 d . . . . .
H23 H 0.448652 0.291844 -0.380265 0.025 Uiso 1 1 calc R . . . .
C24 C 0.40438(9) 0.3049(2) -0.1197(5) 0.0199(6) Uani 1 1 d . . . . .
H24 H 0.394197 0.227015 -0.117789 0.024 Uiso 1 1 calc R . . . .
C25 C 0.38750(9) 0.3812(2) 0.0320(5) 0.0173(5) Uani 1 1 d . . . . .
H25 H 0.365969 0.354929 0.136973 0.021 Uiso 1 1 calc R . . . .
C26 C 0.40257(8) 0.4990(2) 0.0298(5) 0.0147(5) Uani 1 1 d . . . . .
C27 C 0.38354(8) 0.5819(2) 0.1796(4) 0.0143(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
O1 N3 1.230(3) . ?
O2 N3 1.228(3) . ?
N1 C7 1.326(3) . ?
N1 C27 1.370(3) . ?
N2 C7 1.386(3) . ?
N2 C8 1.441(3) . ?
N2 C14 1.390(3) . ?
N3 C3 1.472(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.385(4) . ?
C1 C6 1.394(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(4) . ?
C3 C4 1.386(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.391(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.404(4) . ?
C6 C7 1.466(4) . ?
C8 C9 1.382(4) . ?
C8 C13 1.387(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.381(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.393(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.380(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.393(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.435(4) . ?
C14 C27 1.380(4) . ?
C15 C16 1.415(3) . ?
C15 C20 1.428(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.373(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.393(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.379(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.407(4) . ?
C20 C21 1.475(3) . ?
C21 C22 1.409(4) . ?
C21 C26 1.417(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.404(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.369(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.403(3) . ?
C26 C27 1.430(4) . ?

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
C7 N1 C27 105.3(2) . . ?
C7 N2 C8 128.7(2) . . ?
C7 N2 C14 106.9(2) . . ?
C14 N2 C8 124.4(2) . . ?
O1 N3 C3 118.1(2) . . ?
O2 N3 O1 123.8(3) . . ?
O2 N3 C3 118.1(2) . . ?
C2 C1 H1 119.3 . . ?
C2 C1 C6 121.3(2) . . ?
C6 C1 H1 119.3 . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.2(3) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 N3 118.4(2) . . ?
C2 C3 C4 122.6(2) . . ?
C4 C3 N3 119.0(2) . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.3(3) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 118.8(2) . . ?
C1 C6 C7 116.1(2) . . ?
C5 C6 C7 125.1(2) . . ?
N1 C7 N2 111.4(2) . . ?
N1 C7 C6 121.2(2) . . ?
N2 C7 C6 127.3(2) . . ?
C9 C8 N2 119.0(2) . . ?
C9 C8 C13 121.5(2) . . ?
C13 C8 N2 119.3(2) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.9(3) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
C8 C13 C12 119.1(2) . . ?
C8 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
N2 C14 C15 132.2(2) . . ?
C27 C14 N2 104.7(2) . . ?
C27 C14 C15 122.9(2) . . ?
C16 C15 C14 124.8(2) . . ?
C16 C15 C20 119.0(2) . . ?
C20 C15 C14 116.1(2) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.1(3) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.1(2) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.6(3) . . ?
C20 C19 H19 119.2 . . ?
C15 C20 C21 120.9(2) . . ?
C19 C20 C15 118.0(2) . . ?
C19 C20 C21 121.0(2) . . ?
C22 C21 C20 122.7(2) . . ?
C22 C21 C26 117.4(2) . . ?
C26 C21 C20 119.9(2) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.4(3) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.1(3) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.1(2) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.3(3) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C27 117.8(2) . . ?
C25 C26 C21 120.7(3) . . ?
C25 C26 C27 121.4(2) . . ?
N1 C27 C14 111.7(2) . . ?
N1 C27 C26 126.6(2) . . ?
C14 C27 C26 121.7(2) . . ?

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
O1 N3 C3 C2 -8.6(3) . . . . ?
O1 N3 C3 C4 171.0(2) . . . . ?
O2 N3 C3 C2 171.5(2) . . . . ?
O2 N3 C3 C4 -8.8(3) . . . . ?
N2 C8 C9 C10 174.7(2) . . . . ?
N2 C8 C13 C12 -174.6(2) . . . . ?
N2 C14 C15 C16 6.8(4) . . . . ?
N2 C14 C15 C20 -176.9(2) . . . . ?
N2 C14 C27 N1 -1.8(3) . . . . ?
N2 C14 C27 C26 175.6(2) . . . . ?
N3 C3 C4 C5 178.2(2) . . . . ?
C1 C2 C3 N3 -178.1(2) . . . . ?
C1 C2 C3 C4 2.3(4) . . . . ?
C1 C6 C7 N1 20.0(3) . . . . ?
C1 C6 C7 N2 -155.3(2) . . . . ?
C2 C1 C6 C5 -2.2(4) . . . . ?
C2 C1 C6 C7 177.7(2) . . . . ?
C2 C3 C4 C5 -2.1(4) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
C4 C5 C6 C1 2.3(4) . . . . ?
C4 C5 C6 C7 -177.5(2) . . . . ?
C5 C6 C7 N1 -160.2(2) . . . . ?
C5 C6 C7 N2 24.6(4) . . . . ?
C6 C1 C2 C3 -0.1(4) . . . . ?
C7 N1 C27 C14 0.8(3) . . . . ?
C7 N1 C27 C26 -176.4(2) . . . . ?
C7 N2 C8 C9 76.4(3) . . . . ?
C7 N2 C8 C13 -107.9(3) . . . . ?
C7 N2 C14 C15 -173.7(3) . . . . ?
C7 N2 C14 C27 2.0(3) . . . . ?
C8 N2 C7 N1 176.8(2) . . . . ?
C8 N2 C7 C6 -7.6(4) . . . . ?
C8 N2 C14 C15 7.8(4) . . . . ?
C8 N2 C14 C27 -176.5(2) . . . . ?
C8 C9 C10 C11 0.1(4) . . . . ?
C9 C8 C13 C12 0.9(4) . . . . ?
C9 C10 C11 C12 0.7(4) . . . . ?
C10 C11 C12 C13 -0.7(4) . . . . ?
C11 C12 C13 C8 -0.1(4) . . . . ?
C13 C8 C9 C10 -1.0(4) . . . . ?
C14 N2 C7 N1 -1.6(3) . . . . ?
C14 N2 C7 C6 174.0(2) . . . . ?
C14 N2 C8 C9 -105.5(3) . . . . ?
C14 N2 C8 C13 70.2(3) . . . . ?
C14 C15 C16 C17 177.7(2) . . . . ?
C14 C15 C20 C19 -179.2(2) . . . . ?
C14 C15 C20 C21 -2.1(3) . . . . ?
C15 C14 C27 N1 174.4(2) . . . . ?
C15 C14 C27 C26 -8.2(4) . . . . ?
C15 C16 C17 C18 0.7(4) . . . . ?
C15 C20 C21 C22 177.0(2) . . . . ?
C15 C20 C21 C26 -3.8(4) . . . . ?
C16 C15 C20 C19 -2.7(4) . . . . ?
C16 C15 C20 C21 174.4(2) . . . . ?
C16 C17 C18 C19 -1.6(4) . . . . ?
C17 C18 C19 C20 0.4(4) . . . . ?
C18 C19 C20 C15 1.8(4) . . . . ?
C18 C19 C20 C21 -175.3(2) . . . . ?
C19 C20 C21 C22 -6.1(4) . . . . ?
C19 C20 C21 C26 173.2(2) . . . . ?
C20 C15 C16 C17 1.5(4) . . . . ?
C20 C21 C22 C23 178.8(3) . . . . ?
C20 C21 C26 C25 -179.1(2) . . . . ?
C20 C21 C26 C27 4.0(3) . . . . ?
C21 C22 C23 C24 0.7(4) . . . . ?
C21 C26 C27 N1 178.8(2) . . . . ?
C21 C26 C27 C14 1.8(4) . . . . ?
C22 C21 C26 C25 0.2(4) . . . . ?
C22 C21 C26 C27 -176.7(2) . . . . ?
C22 C23 C24 C25 -0.5(4) . . . . ?
C23 C24 C25 C26 0.2(4) . . . . ?
C24 C25 C26 C21 0.0(4) . . . . ?
C24 C25 C26 C27 176.7(2) . . . . ?
C25 C26 C27 N1 1.9(4) . . . . ?
C25 C26 C27 C14 -175.1(2) . . . . ?
C26 C21 C22 C23 -0.5(4) . . . . ?
C27 N1 C7 N2 0.5(3) . . . . ?
C27 N1 C7 C6 -175.4(2) . . . . ?
C27 C14 C15 C16 -168.2(2) . . . . ?
C27 C14 C15 C20 8.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.2(19)
2 -0.2(19)

####################################################################### 
# 
# 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_Compound_4_sai-ir6_sq
_database_code_depnum_ccdc_archive 'CCDC 1964887'
loop_
_audit_author_name
_audit_author_address
'Vladislav V. Gurzhiy'
;St Petersburg State University
Russia
;
_audit_update_record             
;
2019-11-10 deposited with the CCDC.	2020-04-14 downloaded from the CCDC.
;
_audit_creation_date             2019-11-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C80 H51 Ir N7, F6 P, 0.13(C H Cl3), 0.25(C3 H6 O)'
_chemical_formula_sum            'C80.88 H52.62 Cl0.38 F6 Ir N7 O0.25 P'
_chemical_formula_weight         1476.89
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cl Cl 0.3639 0.7018 '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'
P P 0.2955 0.4335 '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                   17.5554(2)
_cell_length_b                   20.8344(3)
_cell_length_c                   21.1839(4)
_cell_angle_alpha                61.714(2)
_cell_angle_beta                 86.9580(10)
_cell_angle_gamma                82.3120(10)
_cell_volume                     6761.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27574
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.6490
_cell_measurement_theta_min      2.3580
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.745
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.206
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35a (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       lamina
_exptl_crystal_F_000             2965
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -13 -7 0.1027
-9 -9 -6 0.1009
-1 13 6 0.1164
9 -7 -2 0.0992
-7 -10 1 0.0925
5 12 2 0.1478
7 -6 -10 0.0807
6 -7 4 0.0645
5 11 11 0.1360
1 13 8 0.1202
-6 -8 -12 0.0835
1 -1 -12 0.0110
-1 1 12 0.0119

_exptl_crystal_size_max          0.373
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.023
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
-4.3570 -13.0410 -7.0843 0.0808 0.3362 0.9383
-9.3084 -9.0009 -5.8409 0.1870 0.7788 0.5987
-1.1727 13.1448 6.3006 0.0344 0.1439 -0.9890
8.7423 -7.0754 -2.1668 -0.1875 -0.7813 0.5953
-7.0716 -9.5128 1.2104 0.6723 0.3648 0.6442
4.8519 12.2033 2.1831 -0.4404 -0.2389 -0.8654
7.1727 -6.3262 -9.7085 -0.7405 -0.4023 0.5384
5.7640 -6.8311 4.3797 0.4001 -0.7375 0.5441
4.9112 10.8286 11.2497 0.3011 -0.5535 -0.7765
1.1903 13.4592 7.6191 0.0471 -0.0854 -0.9952
-6.3502 -7.6580 -11.6816 -0.4045 0.7442 0.5316
0.9877 -1.0077 -12.0138 -0.9127 0.2766 0.0996
-0.9877 1.0077 12.0138 0.9127 -0.2766 -0.0996

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            25580
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.998
_diffrn_reflns_theta_min         2.369
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00 -19.00   0.50    4.00    --  -38.20 137.00-170.00   52
  2  ω     54.00  80.00   0.50    4.00    --   38.20-137.00 126.00   52
  3  ω     18.00  44.00   0.50    4.00    --   38.20-137.00 126.00   52
  4  ω     77.00 122.00   0.50   16.00    --  104.92-137.00 126.00   90
  5  ω     88.00 113.00   0.50   16.00    --  104.92 137.00-170.00   50
  6  ω     98.00 124.00   0.50   16.00    --  104.92-132.00 -56.00   52
  7  ω    125.00 153.00   0.50   16.00    --  104.92 132.00  12.00   56
  8  ω     82.00 112.00   0.50   16.00    --  104.92 132.00  12.00   60
  9  ω   -104.00 -74.00   0.50    4.00    --  -38.20 -77.00  90.00   60
 10  ω    -91.00 -50.00   0.50    4.00    --  -38.20 132.00  12.00   82
 11  ω    -47.00 -15.00   0.50    4.00    --  -38.20 -77.00  90.00   64
 12  ω   -107.00 -54.00   0.50    4.00    --  -38.20 -32.00-180.00  106
 13  ω    -59.00  26.00   0.50    4.00    --  -38.20  65.00-150.00  170
 14  ω    -45.00  -7.00   0.50    4.00    --  -38.20 132.00  12.00   76
 15  ω    -76.00 -10.00   0.50    4.00    --  -38.20 104.00   0.00  132
 16  ω     -7.00  23.00   0.50    4.00    --  -38.20  54.00 -30.00   60
 17  ω   -107.00 -28.00   0.50    4.00    --  -38.20 -32.00-120.00  158
 18  ω    -22.00   4.00   0.50    4.00    --  -38.20  54.00-150.00   52
 19  ω    -76.00  13.00   0.50    4.00    --  -38.20 104.00-180.00  178
 20  ω    -57.00 -23.00   0.50    4.00    --  -38.20  54.00 -30.00   68
 21  ω    -75.00  35.00   0.50    4.00    --  -38.20  11.00 120.00  220
 22  ω    -90.00 -40.00   0.50    4.00    --  -38.20 -43.00 120.00  100
 23  ω     60.00  90.00   0.50    4.00    --   38.20  54.00 120.00   60
 24  ω    -20.00   5.00   0.50    4.00    --   38.20 -54.00 -90.00   50
 25  ω     20.00 108.00   0.50    4.00    --   38.20  21.00-180.00  176
 26  ω     12.00  82.00   0.50    4.00    --   38.20-132.00 -56.00  140
 27  ω    -26.00   6.00   0.50    4.00    --   38.20 -77.00   0.00   64
 28  ω     29.00  65.00   0.50    4.00    --   38.20 -77.00   0.00   72
 29  ω     22.00  57.00   0.50    4.00    --   38.20 -54.00 -90.00   70
 30  ω    -22.00  64.00   0.50    4.00    --   38.20 -77.00-120.00  172
 31  ω     18.00  57.00   0.50    4.00    --   38.20  54.00 120.00   78
 32  ω     21.00  46.00   0.50    4.00    --   38.20  65.00 -30.00   50
 33  ω     -3.00  46.00   0.50    4.00    --   38.20 -32.00 -30.00   98
 34  ω     60.00  87.00   0.50    4.00    --   38.20  65.00 -30.00   54
 35  ω     74.00  99.00   0.50    4.00    --   38.20  32.00 -60.00   50
 36  ω     12.00 102.00   0.50    4.00    --   38.20  77.00   0.00  180
 37  ω      2.00  58.00   0.50    4.00    --   38.20 -54.00  90.00  112
 38  ω     34.00 120.00   0.50   16.00    --  104.92 -22.00 -30.00  172
 39  ω     38.00  96.00   0.50   16.00    --  104.92-111.00 150.00  116
 40  ω     40.00 113.00   0.50   16.00    --  104.92-111.00 120.00  146
 41  ω    101.00 141.00   0.50   16.00    --  104.92  30.00-120.00   80
 42  ω     81.00 130.00   0.50   16.00    --  104.92  69.00  60.00   98
 43  ω     41.00 118.00   0.50   16.00    --  104.92 -45.00 -90.00  154
 44  ω     51.00 128.00   0.50   16.00    --  104.92 -69.00 -90.00  154
 45  ω     98.00 157.00   0.50   16.00    --  104.92  45.00 150.00  118
 46  ω     39.00 130.00   0.50   16.00    --  104.92 -77.00-180.00  182
 47  ω    104.00 131.00   0.50   16.00    --  104.92 111.00   0.00   54
 48  ω     39.00 109.00   0.50   16.00    --  104.92-111.00-180.00  140
 49  ω     79.00 116.00   0.50   16.00    --  104.92 -37.00  60.00   74
 50  ω     92.00 135.00   0.50   16.00    --  104.92  30.00 -90.00   86
 51  ω     49.00  75.00   0.50   16.00    --  104.92-111.00  60.00   52
 52  ω     90.00 140.00   0.50   16.00    --  104.92  22.00 150.00  100
 53  ω    116.00 149.00   0.50   16.00    --  104.92  93.00  60.00   66
 54  ω    113.00 139.00   0.50   16.00    --  104.92  37.00 -30.00   52
 55  ω     41.00 123.00   0.50   16.00    --  104.92 -45.00  90.00  164
 56  ω     95.00 131.00   0.50   16.00    --  104.92 -77.00 120.00   72
 57  ω     67.00 110.00   0.50   16.00    --  104.92-133.00 -90.00   86
 58  ω     95.00 153.00   0.50   16.00    --  104.92  15.00-150.00  116
 59  ω     46.00  72.00   0.50   16.00    --  104.92 -37.00  60.00   52
 60  ω     57.00  90.00   0.50   16.00    --  104.92 -77.00 120.00   66
 61  ω     40.00 108.00   0.50   16.00    --  104.92 -45.00   0.00  136
 62  ω     87.00 155.00   0.50   16.00    --  104.92  22.00 -60.00  136
 63  ω     41.00 122.00   0.50   16.00    --  104.92 -45.00-180.00  162
 64  ω     88.00 113.00   0.50   16.00    --  104.92-111.00   0.00   50
 65  ω     96.00 157.00   0.50   16.00    --  104.92  37.00-150.00  122
 66  ω     66.00 134.00   0.50   16.00    --  104.92 -86.00 -60.00  136
 67  ω     41.00 110.00   0.50   16.00    --  104.92-111.00 -60.00  138
 68  ω     63.00 114.00   0.50   16.00    --  104.92 -77.00  90.00  102
 69  ω     43.00 124.00   0.50   16.00    --  104.92 -22.00-120.00  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0323629000
_diffrn_orient_matrix_UB_12      -0.0368914000
_diffrn_orient_matrix_UB_13      0.0764023000
_diffrn_orient_matrix_UB_21      -0.0820432000
_diffrn_orient_matrix_UB_22      0.0186493000
_diffrn_orient_matrix_UB_23      -0.0313326000
_diffrn_orient_matrix_UB_31      0.0079842000
_diffrn_orient_matrix_UB_32      -0.0738332000
_diffrn_orient_matrix_UB_33      -0.0014443000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21537
_reflns_number_total             25580
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     70.93
_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 1.171.39.35a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.292
_refine_diff_density_min         -2.832
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1712
_refine_ls_number_reflns         25580
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0560
_refine_ls_restrained_S_all      1.075
_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)+(0.1123P)²+11.3540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1619
_refine_ls_wR_factor_ref         0.1687
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F2B-F5A = F1A-F6B
 2.1 with sigma of 0.02
 Cl1-C81 = Cl3-C81 = Cl2-C81
 1.75 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C8B) = Uanis(C9B) = Uanis(C10B) = Uanis(C11B) = Uanis(C12) = Uanis(C12B)
= Uanis(C13) = Uanis(C13B) = Uanis(C8) = Uanis(C9) = Uanis(C10) = Uanis(C11)
Uanis(F5A) = Uanis(P1A) = Uanis(F1A) = Uanis(F2A) = Uanis(F3A) = Uanis(F4A) =
Uanis(F6A) = Uanis(P1B) = Uanis(F2B) = Uanis(F3B) = Uanis(F4B) = Uanis(F6B)
Uanis(Cl2) = Uanis(C81) = Uanis(Cl3) = Uanis(Cl1)
4. Others
 Sof(C8B)=Sof(C13B)=Sof(H13B)=Sof(C12B)=Sof(H12B)=Sof(C11B)=Sof(H11B)=
 Sof(C10B)=Sof(H10B)=Sof(C9B)=Sof(H9B)=1-FVAR(1)
 Sof(C8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=
 Sof(C13)=Sof(H13)=FVAR(1)
 Sof(P1B)=Sof(F2B)=Sof(F3B)=Sof(F4B)=Sof(F6B)=1-FVAR(2)
 Sof(P1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F6A)=FVAR(2)
 Fixed Sof: Cl1(0.25) Cl2(0.25) Cl3(0.25) C81(0.25) H81(0.25) O1(0.5) C82(0.5)
 C83(0.5) H83A(0.5) H83B(0.5) H83C(0.5) C84(0.5) H84A(0.5) H84B(0.5) H84C(0.5)
5.a Ternary CH refined with riding coordinates:
 C81(H81)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C13B(H13B), C12B(H12B), C11B(H11B), C10B(H10B), C9B(H9B), C16(H16),
 C17(H17), C18(H18), C19(H19), 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), C43(H43), C44(H44), C45(H45), C46(H46), C49(H49), C50(H50), C51(H51),
  C52(H52), C55(H55), C56(H56), C57(H57), C58(H58), C62(H62), C63(H63),
 C64(H64), C65(H65), C66(H66), C69(H69), C70(H70), C71(H71), C72(H72), C75(H75),
  C76(H76), C77(H77), C78(H78), C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A),
 C9A(H9A), C10A(H10A), C11A(H11A), C12A(H12A), C13A(H13A), C16A(H16A),
 C17A(H17A), C18A(H18A), C19A(H19A), C22A(H22A), C23A(H23A), C24A(H24A),
 C25A(H25A), C29A(H29A), C30A(H30A), C31A(H31A), C32A(H32A), C36A(H36A),
 C37A(H37A), C38A(H38A), C39A(H39A), C40A(H40A), C43A(H43A), C44A(H44A),
 C45A(H45A), C46A(H46A), C49A(H49A), C50A(H50A), C51A(H51A), C52A(H52A),
 C55A(H55A), C56A(H56A), C57A(H57A), C58A(H58A), C62A(H62A), C63A(H63A),
 C64A(H64A), C65A(H65A), C66A(H66A), C69A(H69A), C70A(H70A), C71A(H71A),
 C72A(H72A), C75A(H75A), C76A(H76A), C77A(H77A), C78A(H78A)
5.c Fitted hexagon refined as free rotating group:
 C8(C9,C10,C11,C12,C13), C8B(C13B,C12B,C11B,C10B,C9B)
5.d Idealised Me refined as rotating group:
 C83(H83A,H83B,H83C), C84(H84A,H84B,H84C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?


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 0.000 0.000 429 98 ' '
2 0.452 0.250 0.491 7 0 ' '
3 0.548 0.750 0.509 7 0 ' '
_platon_squeeze_details          
;
The unit cell contains disordered acetone
molecules which have been treated
as a diffuse contribution to the overall scattering
without specific atom positions by SQUEEZE/PLATON:
total Potential Solvent Accessible Void Vol is 444 Ang^3
and electron Count Voids / Cell =    98
that is approximately equal to 1 acetone molecule
per formula unit.
;

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 0.14668(2) 0.54878(2) 0.25392(2) 0.03025(8) Uani 1 1 d . . . . .
N1 N 0.2024(2) 0.6130(2) 0.1590(2) 0.0325(9) Uani 1 1 d . . . . .
N2 N 0.2855(3) 0.6951(3) 0.1077(3) 0.0414(10) Uani 1 1 d . . . . .
N3 N 0.0911(2) 0.4994(2) 0.3512(2) 0.0321(9) Uani 1 1 d . . . . .
N4 N -0.0237(2) 0.4908(2) 0.4030(2) 0.0344(9) Uani 1 1 d . . . . .
N5 N 0.2255(2) 0.4562(2) 0.2656(2) 0.0355(9) Uani 1 1 d . . . . .
N6 N 0.0768(2) 0.4775(2) 0.2326(2) 0.0335(9) Uani 1 1 d . . . . .
N7 N 0.0609(3) 0.3595(2) 0.2779(2) 0.0360(9) Uani 1 1 d . . . . .
C1 C 0.2157(3) 0.5919(3) 0.2916(3) 0.0326(10) Uani 1 1 d . . . . .
C2 C 0.2178(3) 0.5825(3) 0.3614(3) 0.0371(11) Uani 1 1 d . . . . .
H2 H 0.181685 0.556617 0.394182 0.044 Uiso 1 1 calc R . . . .
C3 C 0.2722(3) 0.6106(3) 0.3832(3) 0.0405(12) Uani 1 1 d . . . . .
H3 H 0.272285 0.603605 0.429933 0.049 Uiso 1 1 calc R . . . .
C4 C 0.3267(3) 0.6493(3) 0.3349(3) 0.0434(13) Uani 1 1 d . . . . .
H4 H 0.364393 0.666636 0.349905 0.052 Uiso 1 1 calc R . . . .
C5 C 0.3254(3) 0.6621(3) 0.2649(3) 0.0449(13) Uani 1 1 d . . . . .
H5 H 0.361400 0.688738 0.232516 0.054 Uiso 1 1 calc R . . . .
C6 C 0.2692(3) 0.6345(3) 0.2427(3) 0.0372(11) Uani 1 1 d . . . . .
C7 C 0.2558(3) 0.6471(3) 0.1706(3) 0.0366(11) Uani 1 1 d . . . . .
C8 C 0.3540(3) 0.7261(4) 0.1061(5) 0.0460(8) Uani 0.509(5) 1 d . . P A 1
C9 C 0.4269(4) 0.6881(3) 0.1120(5) 0.0460(8) Uani 0.509(5) 1 d G . P A 1
H9 H 0.432319 0.640090 0.119095 0.055 Uiso 0.509(5) 1 calc R . P A 1
C10 C 0.4917(3) 0.7218(4) 0.1073(5) 0.0460(8) Uani 0.509(5) 1 d G . P A 1
H10 H 0.540454 0.696340 0.111268 0.055 Uiso 0.509(5) 1 calc R . P A 1
C11 C 0.4836(3) 0.7935(4) 0.0967(5) 0.0460(8) Uani 0.509(5) 1 d G . P A 1
H11 H 0.526941 0.816040 0.093605 0.055 Uiso 0.509(5) 1 calc R . P A 1
C12 C 0.4107(4) 0.8315(3) 0.0908(5) 0.0460(8) Uani 0.509(5) 1 d G . P A 1
H12 H 0.405294 0.879489 0.083768 0.055 Uiso 0.509(5) 1 calc R . P A 1
C13 C 0.3459(3) 0.7978(4) 0.0955(5) 0.0460(8) Uani 0.509(5) 1 d G . P A 1
H13 H 0.297159 0.823239 0.091594 0.055 Uiso 0.509(5) 1 calc R . P A 1
C8B C 0.3178(4) 0.7598(3) 0.0959(5) 0.0460(8) Uani 0.491(5) 1 d . . P A 2
C13B C 0.3974(4) 0.7558(3) 0.0974(5) 0.0460(8) Uani 0.491(5) 1 d G . P A 2
H13B H 0.427861 0.712157 0.106556 0.055 Uiso 0.491(5) 1 calc R . P A 2
C12B C 0.4316(3) 0.8172(4) 0.0851(5) 0.0460(8) Uani 0.491(5) 1 d G . P A 2
H12B H 0.484827 0.814478 0.086138 0.055 Uiso 0.491(5) 1 calc R . P A 2
C11B C 0.3861(4) 0.8825(4) 0.0714(5) 0.0460(8) Uani 0.491(5) 1 d G . P A 2
H11B H 0.408923 0.923473 0.063227 0.055 Uiso 0.491(5) 1 calc R . P A 2
C10B C 0.3065(4) 0.8865(3) 0.0699(5) 0.0460(8) Uani 0.491(5) 1 d G . P A 2
H10B H 0.276054 0.930147 0.060734 0.055 Uiso 0.491(5) 1 calc R . P A 2
C9B C 0.2723(3) 0.8252(4) 0.0822(5) 0.0460(8) Uani 0.491(5) 1 d G . P A 2
H9B H 0.219087 0.827826 0.081152 0.055 Uiso 0.491(5) 1 calc R . P A 2
C14 C 0.2497(3) 0.6923(3) 0.0519(3) 0.0367(11) Uani 1 1 d . . . . .
C15 C 0.2583(3) 0.7351(3) -0.0242(3) 0.0406(12) Uani 1 1 d . . . . .
C16 C 0.3107(4) 0.7871(3) -0.0570(4) 0.0513(15) Uani 1 1 d . . . . .
H16 H 0.345149 0.792703 -0.028583 0.062 Uiso 1 1 calc R . . . .
C17 C 0.3116(4) 0.8296(4) -0.1300(4) 0.0566(17) Uani 1 1 d . . . . .
H17 H 0.347671 0.862429 -0.150929 0.068 Uiso 1 1 calc R . . . .
C18 C 0.2587(4) 0.8235(4) -0.1723(4) 0.0557(16) Uani 1 1 d . . . . .
H18 H 0.256728 0.854952 -0.221448 0.067 Uiso 1 1 calc R . . . .
C19 C 0.2089(4) 0.7711(3) -0.1423(3) 0.0478(14) Uani 1 1 d . . . . .
H19 H 0.175065 0.766355 -0.171775 0.057 Uiso 1 1 calc R . . . .
C20 C 0.2083(3) 0.7244(3) -0.0676(3) 0.0390(12) Uani 1 1 d . . . . .
C21 C 0.1581(3) 0.6662(3) -0.0356(3) 0.0373(11) Uani 1 1 d . . . . .
C22 C 0.1167(3) 0.6485(4) -0.0790(3) 0.0468(14) Uani 1 1 d . . . . .
H22 H 0.120839 0.674601 -0.128582 0.056 Uiso 1 1 calc R . . . .
C23 C 0.0703(4) 0.5936(4) -0.0498(3) 0.0508(15) Uani 1 1 d . . . . .
H23 H 0.042875 0.583241 -0.079529 0.061 Uiso 1 1 calc R . . . .
C24 C 0.0642(4) 0.5534(4) 0.0242(3) 0.0512(15) Uani 1 1 d . . . . .
H24 H 0.031990 0.516778 0.043988 0.061 Uiso 1 1 calc R . . . .
C25 C 0.1058(3) 0.5681(3) 0.0680(3) 0.0438(13) Uani 1 1 d . . . . .
H25 H 0.102891 0.539808 0.117501 0.053 Uiso 1 1 calc R . . . .
C26 C 0.1526(3) 0.6248(3) 0.0396(3) 0.0359(11) Uani 1 1 d . . . . .
C27 C 0.1980(3) 0.6416(3) 0.0838(3) 0.0323(10) Uani 1 1 d . . . . .
C28 C 0.0646(3) 0.6320(3) 0.2431(3) 0.0334(10) Uani 1 1 d . . . . .
C29 C 0.0604(3) 0.7056(3) 0.1918(3) 0.0345(11) Uani 1 1 d . . . . .
H29 H 0.099740 0.721613 0.158915 0.041 Uiso 1 1 calc R . . . .
C30 C -0.0024(3) 0.7556(3) 0.1892(3) 0.0401(12) Uani 1 1 d . . . . .
H30 H -0.004669 0.804530 0.154237 0.048 Uiso 1 1 calc R . . . .
C31 C -0.0613(3) 0.7331(3) 0.2381(3) 0.0423(12) Uani 1 1 d . . . . .
H31 H -0.103097 0.766637 0.235886 0.051 Uiso 1 1 calc R . . . .
C32 C -0.0577(3) 0.6599(3) 0.2906(3) 0.0399(12) Uani 1 1 d . . . . .
H32 H -0.096879 0.644412 0.323834 0.048 Uiso 1 1 calc R . . . .
C33 C 0.0044(3) 0.6103(3) 0.2931(3) 0.0351(11) Uani 1 1 d . . . . .
C34 C 0.0198(3) 0.5345(3) 0.3479(3) 0.0339(10) Uani 1 1 d . . . . .
C35 C -0.1064(3) 0.5042(3) 0.4007(3) 0.0348(10) Uani 1 1 d . . . . .
C36 C -0.1452(3) 0.4864(3) 0.3570(3) 0.0372(11) Uani 1 1 d . . . . .
H36 H -0.118123 0.464675 0.331631 0.045 Uiso 1 1 calc R . . . .
C37 C -0.2241(3) 0.5009(3) 0.3514(3) 0.0439(13) Uani 1 1 d . . . . .
H37 H -0.250513 0.489632 0.321782 0.053 Uiso 1 1 calc R . . . .
C38 C -0.2641(3) 0.5326(3) 0.3902(3) 0.0461(13) Uani 1 1 d . . . . .
H38 H -0.317433 0.541344 0.387278 0.055 Uiso 1 1 calc R . . . .
C39 C -0.2250(3) 0.5514(3) 0.4334(3) 0.0437(12) Uani 1 1 d . . . . .
H39 H -0.252108 0.573388 0.458448 0.052 Uiso 1 1 calc R . . . .
C40 C -0.1458(3) 0.5372(3) 0.4389(3) 0.0379(11) Uani 1 1 d . . . . .
H40 H -0.119096 0.549451 0.467666 0.045 Uiso 1 1 calc R . . . .
C41 C 0.0222(3) 0.4242(3) 0.4439(3) 0.0339(10) Uani 1 1 d . . . . .
C42 C 0.0036(3) 0.3594(3) 0.5074(3) 0.0374(11) Uani 1 1 d . . . . .
C43 C -0.0687(4) 0.3506(3) 0.5403(3) 0.0445(13) Uani 1 1 d . . . . .
H43 H -0.108239 0.389358 0.522180 0.053 Uiso 1 1 calc R . . . .
C44 C -0.0818(4) 0.2858(4) 0.5986(3) 0.0496(14) Uani 1 1 d . . . . .
H44 H -0.129836 0.281317 0.619968 0.060 Uiso 1 1 calc R . . . .
C45 C -0.0239(4) 0.2265(3) 0.6263(3) 0.0526(15) Uani 1 1 d . . . . .
H45 H -0.033662 0.182218 0.665096 0.063 Uiso 1 1 calc R . . . .
C46 C 0.0479(4) 0.2339(3) 0.5960(3) 0.0475(14) Uani 1 1 d . . . . .
H46 H 0.086285 0.194132 0.614745 0.057 Uiso 1 1 calc R . . . .
C47 C 0.0649(4) 0.3007(3) 0.5369(3) 0.0407(12) Uani 1 1 d . . . . .
C48 C 0.1420(3) 0.3110(3) 0.5089(3) 0.0387(12) Uani 1 1 d . . . . .
C49 C 0.2075(4) 0.2574(3) 0.5432(3) 0.0464(13) Uani 1 1 d . . . . .
H49 H 0.199644 0.212617 0.582236 0.056 Uiso 1 1 calc R . . . .
C50 C 0.2802(4) 0.2702(3) 0.5204(3) 0.0500(14) Uani 1 1 d . . . . .
H50 H 0.320836 0.233442 0.542821 0.060 Uiso 1 1 calc R . . . .
C51 C 0.2952(4) 0.3379(3) 0.4634(3) 0.0443(13) Uani 1 1 d . . . . .
H51 H 0.345515 0.347010 0.449671 0.053 Uiso 1 1 calc R . . . .
C52 C 0.2347(3) 0.3907(3) 0.4280(3) 0.0397(12) Uani 1 1 d . . . . .
H52 H 0.244411 0.435697 0.390268 0.048 Uiso 1 1 calc R . . . .
C53 C 0.1585(3) 0.3778(3) 0.4481(3) 0.0356(11) Uani 1 1 d . . . . .
C54 C 0.0931(3) 0.4307(3) 0.4130(3) 0.0334(10) Uani 1 1 d . . . . .
C55 C 0.3026(3) 0.4526(3) 0.2674(3) 0.0422(12) Uani 1 1 d . . . . .
H55 H 0.323992 0.495465 0.254935 0.051 Uiso 1 1 calc R . . . .
C56 C 0.3509(3) 0.3887(3) 0.2868(4) 0.0463(13) Uani 1 1 d . . . . .
H56 H 0.403945 0.388257 0.287068 0.056 Uiso 1 1 calc R . . . .
C57 C 0.3185(4) 0.3246(4) 0.3060(4) 0.0526(15) Uani 1 1 d . . . . .
H57 H 0.349871 0.279956 0.322303 0.063 Uiso 1 1 calc R . . . .
C58 C 0.2399(3) 0.3269(3) 0.3010(4) 0.0462(13) Uani 1 1 d . . . . .
H58 H 0.217984 0.284704 0.311764 0.055 Uiso 1 1 calc R . . . .
C59 C 0.1943(3) 0.3940(3) 0.2795(3) 0.0352(11) Uani 1 1 d . . . . .
C60 C 0.1115(3) 0.4084(3) 0.2657(3) 0.0321(10) Uani 1 1 d . . . . .
C61 C 0.0736(3) 0.2802(3) 0.3215(3) 0.0353(11) Uani 1 1 d . . . . .
C62 C 0.0909(3) 0.2360(3) 0.2894(3) 0.0426(12) Uani 1 1 d . . . . .
H62 H 0.100203 0.256116 0.240487 0.051 Uiso 1 1 calc R . . . .
C63 C 0.0939(3) 0.1606(3) 0.3321(4) 0.0515(15) Uani 1 1 d . . . . .
H63 H 0.105389 0.129518 0.311698 0.062 Uiso 1 1 calc R . . . .
C64 C 0.0797(3) 0.1311(3) 0.4054(4) 0.0523(16) Uani 1 1 d . . . . .
H64 H 0.080261 0.080570 0.433308 0.063 Uiso 1 1 calc R . . . .
C65 C 0.0650(4) 0.1755(3) 0.4365(3) 0.0479(14) Uani 1 1 d . . . . .
H65 H 0.057230 0.155312 0.485676 0.057 Uiso 1 1 calc R . . . .
C66 C 0.0616(3) 0.2518(3) 0.3942(3) 0.0401(12) Uani 1 1 d . . . . .
H66 H 0.051388 0.282690 0.414773 0.048 Uiso 1 1 calc R . . . .
C67 C -0.0099(3) 0.3996(3) 0.2507(3) 0.0345(10) Uani 1 1 d . . . . .
C68 C -0.0830(3) 0.3756(3) 0.2508(3) 0.0350(11) Uani 1 1 d . . . . .
C69 C -0.0971(3) 0.3014(3) 0.2829(3) 0.0393(12) Uani 1 1 d . . . . .
H69 H -0.057403 0.263931 0.306165 0.047 Uiso 1 1 calc R . . . .
C70 C -0.1704(3) 0.2843(3) 0.2798(3) 0.0438(13) Uani 1 1 d . . . . .
H70 H -0.179366 0.235467 0.300812 0.053 Uiso 1 1 calc R . . . .
C71 C -0.2304(3) 0.3404(4) 0.2453(4) 0.0509(15) Uani 1 1 d . . . . .
H71 H -0.279037 0.328685 0.242745 0.061 Uiso 1 1 calc R . . . .
C72 C -0.2178(3) 0.4124(3) 0.2151(3) 0.0442(13) Uani 1 1 d . . . . .
H72 H -0.258649 0.448998 0.193156 0.053 Uiso 1 1 calc R . . . .
C73 C -0.1445(3) 0.4325(3) 0.2165(3) 0.0362(11) Uani 1 1 d . . . . .
C74 C -0.1329(3) 0.5104(3) 0.1820(3) 0.0372(11) Uani 1 1 d . . . . .
C75 C -0.1936(3) 0.5677(3) 0.1469(3) 0.0455(13) Uani 1 1 d . . . . .
H75 H -0.242543 0.555704 0.145761 0.055 Uiso 1 1 calc R . . . .
C76 C -0.1819(4) 0.6404(4) 0.1144(4) 0.0541(15) Uani 1 1 d . . . . .
H76 H -0.222613 0.677105 0.092114 0.065 Uiso 1 1 calc R . . . .
C77 C -0.1094(4) 0.6586(3) 0.1151(4) 0.0514(15) Uani 1 1 d . . . . .
H77 H -0.101597 0.707854 0.092551 0.062 Uiso 1 1 calc R . . . .
C78 C -0.0491(3) 0.6064(3) 0.1481(3) 0.0424(12) Uani 1 1 d . . . . .
H78 H -0.000618 0.620208 0.146932 0.051 Uiso 1 1 calc R . . . .
C79 C -0.0592(3) 0.5312(3) 0.1841(3) 0.0369(11) Uani 1 1 d . . . . .
C80 C 0.0012(3) 0.4728(3) 0.2218(3) 0.0324(10) Uani 1 1 d . . . . .
Ir1A Ir 0.66243(2) 0.05942(2) 0.72118(2) 0.03291(8) Uani 1 1 d . . . . .
N1A N 0.6020(2) 0.1643(3) 0.6773(2) 0.0352(9) Uani 1 1 d . . . . .
N2A N 0.4936(2) 0.2326(2) 0.6782(2) 0.0354(9) Uani 1 1 d . . . . .
N3A N 0.7214(2) -0.0446(3) 0.7820(2) 0.0384(10) Uani 1 1 d . . . . .
N4A N 0.8241(2) -0.1116(3) 0.8486(2) 0.0424(11) Uani 1 1 d . . . . .
N5A N 0.7378(2) 0.0627(2) 0.6356(2) 0.0339(9) Uani 1 1 d . . . . .
N6A N 0.5840(2) 0.0541(2) 0.6394(2) 0.0316(8) Uani 1 1 d . . . . .
N7A N 0.5753(2) 0.0918(2) 0.5220(2) 0.0316(9) Uani 1 1 d . . . . .
C1A C 0.5909(3) 0.0481(3) 0.8021(3) 0.0362(11) Uani 1 1 d . . . . .
C2A C 0.5875(4) -0.0150(4) 0.8682(3) 0.0457(13) Uani 1 1 d . . . . .
H2A H 0.625115 -0.054902 0.880000 0.055 Uiso 1 1 calc R . . . .
C3A C 0.5290(4) -0.0195(4) 0.9168(3) 0.0483(14) Uani 1 1 d . . . . .
H3A H 0.528346 -0.061943 0.960449 0.058 Uiso 1 1 calc R . . . .
C4A C 0.4714(3) 0.0397(4) 0.9002(3) 0.0439(13) Uani 1 1 d . . . . .
H4A H 0.432217 0.036172 0.932566 0.053 Uiso 1 1 calc R . . . .
C5A C 0.4727(3) 0.1032(3) 0.8359(3) 0.0404(12) Uani 1 1 d . . . . .
H5A H 0.434581 0.142599 0.825026 0.048 Uiso 1 1 calc R . . . .
C6A C 0.5316(3) 0.1082(3) 0.7870(3) 0.0369(11) Uani 1 1 d . . . . .
C7A C 0.5397(3) 0.1685(3) 0.7159(3) 0.0360(11) Uani 1 1 d . . . . .
C8A C 0.4211(3) 0.2527(3) 0.7036(3) 0.0391(12) Uani 1 1 d . . . . .
C9A C 0.4174(3) 0.2969(4) 0.7358(3) 0.0485(14) Uani 1 1 d . . . . .
H9A H 0.461354 0.314779 0.740391 0.058 Uiso 1 1 calc R . . . .
C10A C 0.3475(4) 0.3146(5) 0.7614(4) 0.0611(18) Uani 1 1 d . . . . .
H10A H 0.344298 0.344437 0.783327 0.073 Uiso 1 1 calc R . . . .
C11A C 0.2825(4) 0.2873(5) 0.7540(4) 0.0621(19) Uani 1 1 d . . . . .
H11A H 0.235625 0.298822 0.771163 0.075 Uiso 1 1 calc R . . . .
C12A C 0.2864(3) 0.2436(4) 0.7216(4) 0.0572(17) Uani 1 1 d . . . . .
H12A H 0.242335 0.225948 0.716873 0.069 Uiso 1 1 calc R . . . .
C13A C 0.3562(3) 0.2254(4) 0.6957(3) 0.0450(13) Uani 1 1 d . . . . .
H13A H 0.359240 0.195811 0.673587 0.054 Uiso 1 1 calc R . . . .
C14A C 0.5276(3) 0.2717(3) 0.6122(3) 0.0359(11) Uani 1 1 d . . . . .
C15A C 0.5026(3) 0.3414(3) 0.5519(3) 0.0376(11) Uani 1 1 d . . . . .
C16A C 0.4338(3) 0.3872(3) 0.5492(3) 0.0433(12) Uani 1 1 d . . . . .
H16A H 0.402117 0.372786 0.588933 0.052 Uiso 1 1 calc R . . . .
C17A C 0.4135(3) 0.4523(3) 0.4886(4) 0.0486(14) Uani 1 1 d . . . . .
H17A H 0.368338 0.481647 0.487828 0.058 Uiso 1 1 calc R . . . .
C18A C 0.4598(4) 0.4745(4) 0.4288(4) 0.0532(15) Uani 1 1 d . . . . .
H18A H 0.445027 0.518290 0.387663 0.064 Uiso 1 1 calc R . . . .
C19A C 0.5277(4) 0.4321(3) 0.4299(4) 0.0492(14) Uani 1 1 d . . . . .
H19A H 0.558641 0.448009 0.389596 0.059 Uiso 1 1 calc R . . . .
C20A C 0.5509(3) 0.3654(3) 0.4906(3) 0.0380(11) Uani 1 1 d . . . . .
C21A C 0.6261(3) 0.3232(3) 0.4935(3) 0.0383(11) Uani 1 1 d . . . . .
C22A C 0.6768(4) 0.3477(3) 0.4354(3) 0.0459(13) Uani 1 1 d . . . . .
H22A H 0.660466 0.388579 0.392359 0.055 Uiso 1 1 calc R . . . .
C23A C 0.7501(4) 0.3126(3) 0.4410(3) 0.0460(13) Uani 1 1 d . . . . .
H23A H 0.781811 0.328445 0.401222 0.055 Uiso 1 1 calc R . . . .
C24A C 0.7774(3) 0.2532(3) 0.5060(3) 0.0448(13) Uani 1 1 d . . . . .
H24A H 0.828263 0.231933 0.510578 0.054 Uiso 1 1 calc R . . . .
C25A C 0.7282(3) 0.2266(3) 0.5632(3) 0.0382(11) Uani 1 1 d . . . . .
H25A H 0.746241 0.187306 0.606687 0.046 Uiso 1 1 calc R . . . .
C26A C 0.6506(3) 0.2582(3) 0.5566(3) 0.0347(11) Uani 1 1 d . . . . .
C27A C 0.5964(3) 0.2299(3) 0.6135(3) 0.0347(11) Uani 1 1 d . . . . .
C28A C 0.7411(3) 0.0832(3) 0.7684(3) 0.0395(12) Uani 1 1 d . . . . .
C29A C 0.7499(3) 0.1544(4) 0.7578(3) 0.0452(13) Uani 1 1 d . . . . .
H29A H 0.712652 0.193549 0.731849 0.054 Uiso 1 1 calc R . . . .
C30A C 0.8127(4) 0.1665(4) 0.7852(4) 0.0562(16) Uani 1 1 d . . . . .
H30A H 0.818133 0.213868 0.776324 0.067 Uiso 1 1 calc R . . . .
C31A C 0.8676(4) 0.1094(4) 0.8256(4) 0.0606(18) Uani 1 1 d . . . . .
H31A H 0.908944 0.118377 0.844636 0.073 Uiso 1 1 calc R . . . .
C32A C 0.8620(3) 0.0381(4) 0.8383(4) 0.0543(16) Uani 1 1 d . . . . .
H32A H 0.899152 -0.000272 0.865859 0.065 Uiso 1 1 calc R . . . .
C33A C 0.7997(3) 0.0251(4) 0.8093(3) 0.0441(13) Uani 1 1 d . . . . .
C34A C 0.7849(3) -0.0433(3) 0.8138(3) 0.0422(12) Uani 1 1 d . . . . .
C35A C 0.8991(3) -0.1283(4) 0.8819(3) 0.0471(14) Uani 1 1 d . . . . .
C36A C 0.9632(3) -0.1184(4) 0.8394(4) 0.0534(16) Uani 1 1 d . . . . .
H36A H 0.958085 -0.101201 0.790374 0.064 Uiso 1 1 calc R . . . .
C37A C 1.0356(4) -0.1345(4) 0.8708(5) 0.066(2) Uani 1 1 d . . . . .
H37A H 1.079281 -0.127881 0.842679 0.079 Uiso 1 1 calc R . . . .
C38A C 1.0423(4) -0.1600(4) 0.9426(4) 0.067(2) Uani 1 1 d . . . . .
H38A H 1.090816 -0.171480 0.963583 0.080 Uiso 1 1 calc R . . . .
C39A C 0.9783(4) -0.1690(5) 0.9845(4) 0.068(2) Uani 1 1 d . . . . .
H39A H 0.983818 -0.185618 1.033420 0.082 Uiso 1 1 calc R . . . .
C40A C 0.9052(4) -0.1535(4) 0.9546(3) 0.0552(16) Uani 1 1 d . . . . .
H40A H 0.861637 -0.160053 0.982958 0.066 Uiso 1 1 calc R . . . .
C41A C 0.7828(3) -0.1600(3) 0.8402(3) 0.0431(13) Uani 1 1 d . . . . .
C42A C 0.7977(3) -0.2376(3) 0.8670(3) 0.0473(14) Uani 1 1 d . . . . .
C43A C 0.8629(4) -0.2821(4) 0.9096(4) 0.065(2) Uani 1 1 d . . . . .
H43A H 0.900050 -0.261052 0.920754 0.078 Uiso 1 1 calc R . . . .
C44A C 0.8707(5) -0.3577(5) 0.9343(5) 0.080(3) Uani 1 1 d . . . . .
H44A H 0.912241 -0.387218 0.963816 0.096 Uiso 1 1 calc R . . . .
C45A C 0.8171(5) -0.3900(5) 0.9156(6) 0.090(3) Uani 1 1 d . . . . .
H45A H 0.823550 -0.440368 0.931781 0.108 Uiso 1 1 calc R . . . .
C46A C 0.7547(5) -0.3465(4) 0.8731(5) 0.075(2) Uani 1 1 d . . . . .
H46A H 0.720073 -0.367962 0.859556 0.090 Uiso 1 1 calc R . . . .
C47A C 0.7421(4) -0.2711(4) 0.8499(4) 0.0577(17) Uani 1 1 d . . . . .
C48A C 0.6711(4) -0.2275(4) 0.8113(4) 0.0509(14) Uani 1 1 d . . . . .
C49A C 0.6116(4) -0.2609(4) 0.8028(4) 0.0594(17) Uani 1 1 d . . . . .
H49A H 0.618387 -0.311370 0.819126 0.071 Uiso 1 1 calc R . . . .
C50A C 0.5418(4) -0.2199(4) 0.7702(4) 0.0565(16) Uani 1 1 d . . . . .
H50A H 0.503312 -0.243033 0.763761 0.068 Uiso 1 1 calc R . . . .
C51A C 0.5299(3) -0.1455(3) 0.7476(4) 0.0480(14) Uani 1 1 d . . . . .
H51A H 0.483067 -0.118511 0.726946 0.058 Uiso 1 1 calc R . . . .
C52A C 0.5879(3) -0.1114(3) 0.7558(3) 0.0412(12) Uani 1 1 d . . . . .
H52A H 0.579508 -0.061216 0.740859 0.049 Uiso 1 1 calc R . . . .
C53A C 0.6598(3) -0.1512(3) 0.7864(3) 0.0419(12) Uani 1 1 d . . . . .
C54A C 0.7183(3) -0.1182(3) 0.8002(3) 0.0388(12) Uani 1 1 d . . . . .
C55A C 0.8157(3) 0.0564(3) 0.6408(3) 0.0395(12) Uani 1 1 d . . . . .
H55A H 0.837253 0.052085 0.681990 0.047 Uiso 1 1 calc R . . . .
C56A C 0.8639(3) 0.0562(3) 0.5870(3) 0.0423(12) Uani 1 1 d . . . . .
H56A H 0.916923 0.052847 0.591568 0.051 Uiso 1 1 calc R . . . .
C57A C 0.8319(3) 0.0612(3) 0.5260(3) 0.0414(12) Uani 1 1 d . . . . .
H57A H 0.862953 0.062064 0.488738 0.050 Uiso 1 1 calc R . . . .
C58A C 0.7524(3) 0.0649(3) 0.5219(3) 0.0392(11) Uani 1 1 d . . . . .
H58A H 0.729598 0.066387 0.482567 0.047 Uiso 1 1 calc R . . . .
C59A C 0.7078(3) 0.0664(3) 0.5771(3) 0.0342(10) Uani 1 1 d . . . . .
C60A C 0.6231(3) 0.0713(3) 0.5784(3) 0.0312(10) Uani 1 1 d . . . . .
C61A C 0.5963(3) 0.1305(3) 0.4476(3) 0.0315(10) Uani 1 1 d . . . . .
C62A C 0.6186(3) 0.0922(3) 0.4104(3) 0.0368(11) Uani 1 1 d . . . . .
H62A H 0.619803 0.041364 0.432884 0.044 Uiso 1 1 calc R . . . .
C63A C 0.6393(3) 0.1298(3) 0.3392(3) 0.0405(12) Uani 1 1 d . . . . .
H63A H 0.655706 0.104409 0.313793 0.049 Uiso 1 1 calc R . . . .
C64A C 0.6354(4) 0.2059(3) 0.3060(3) 0.0474(14) Uani 1 1 d . . . . .
H64A H 0.649151 0.231454 0.258178 0.057 Uiso 1 1 calc R . . . .
C65A C 0.6110(4) 0.2440(3) 0.3440(3) 0.0477(14) Uani 1 1 d . . . . .
H65A H 0.607782 0.294991 0.321313 0.057 Uiso 1 1 calc R . . . .
C66A C 0.5916(3) 0.2063(3) 0.4154(3) 0.0370(11) Uani 1 1 d . . . . .
H66A H 0.575747 0.231294 0.441239 0.044 Uiso 1 1 calc R . . . .
C67A C 0.5012(3) 0.0869(3) 0.5473(3) 0.0314(10) Uani 1 1 d . . . . .
C68A C 0.4297(3) 0.0992(3) 0.5098(3) 0.0309(10) Uani 1 1 d . . . . .
C69A C 0.4251(3) 0.1156(3) 0.4381(3) 0.0381(11) Uani 1 1 d . . . . .
H69A H 0.469705 0.120578 0.411264 0.046 Uiso 1 1 calc R . . . .
C70A C 0.3547(3) 0.1245(3) 0.4064(3) 0.0416(12) Uani 1 1 d . . . . .
H70A H 0.352192 0.134517 0.358773 0.050 Uiso 1 1 calc R . . . .
C71A C 0.2887(3) 0.1184(3) 0.4457(3) 0.0419(12) Uani 1 1 d . . . . .
H71A H 0.241427 0.125342 0.424108 0.050 Uiso 1 1 calc R . . . .
C72A C 0.2919(3) 0.1022(3) 0.5163(3) 0.0394(12) Uani 1 1 d . . . . .
H72A H 0.246493 0.098514 0.541860 0.047 Uiso 1 1 calc R . . . .
C73A C 0.3626(3) 0.0909(3) 0.5510(3) 0.0338(10) Uani 1 1 d . . . . .
C74A C 0.3662(3) 0.0673(3) 0.6280(3) 0.0337(10) Uani 1 1 d . . . . .
C75A C 0.2995(3) 0.0548(3) 0.6703(3) 0.0398(12) Uani 1 1 d . . . . .
H75A H 0.251833 0.065375 0.647938 0.048 Uiso 1 1 calc R . . . .
C76A C 0.3025(3) 0.0279(3) 0.7422(3) 0.0430(13) Uani 1 1 d . . . . .
H76A H 0.257122 0.021964 0.767993 0.052 Uiso 1 1 calc R . . . .
C77A C 0.3726(3) 0.0090(3) 0.7778(3) 0.0405(12) Uani 1 1 d . . . . .
H77A H 0.374112 -0.010696 0.827413 0.049 Uiso 1 1 calc R . . . .
C78A C 0.4402(3) 0.0195(3) 0.7394(3) 0.0369(11) Uani 1 1 d . . . . .
H78A H 0.487025 0.006418 0.763508 0.044 Uiso 1 1 calc R . . . .
C79A C 0.4387(3) 0.0498(3) 0.6639(3) 0.0334(10) Uani 1 1 d . . . . .
C80A C 0.5074(3) 0.0628(3) 0.6208(3) 0.0313(10) Uani 1 1 d . . . . .
P1B P 0.5428(4) 0.5421(5) 0.2079(4) 0.0918(7) Uani 0.417(4) 1 d . . P B 2
P1A P 0.5545(3) 0.4916(4) 0.2243(3) 0.0918(7) Uani 0.583(4) 1 d . . P B 1
F1A F 0.5083(3) 0.5506(3) 0.2588(3) 0.0918(7) Uani 1 1 d D . . . .
F2B F 0.5481(7) 0.6304(7) 0.1608(7) 0.0918(7) Uani 0.417(4) 1 d D . P B 2
F2A F 0.4800(5) 0.5001(6) 0.1828(5) 0.0918(7) Uani 0.583(4) 1 d . . P B 1
F3B F 0.6140(8) 0.5285(9) 0.2534(7) 0.0918(7) Uani 0.417(4) 1 d . . P B 2
F3A F 0.5259(5) 0.4219(6) 0.2951(5) 0.0918(7) Uani 0.583(4) 1 d . . P B 1
F4A F 0.5963(5) 0.4369(6) 0.1969(5) 0.0918(7) Uani 0.583(4) 1 d . . P B 1
F4B F 0.4672(7) 0.5593(9) 0.1637(7) 0.0918(7) Uani 0.417(4) 1 d . . P B 2
F5A F 0.5890(3) 0.5445(3) 0.1559(3) 0.0918(7) Uani 1 1 d D . . . .
F6A F 0.6295(5) 0.4801(7) 0.2687(5) 0.0918(7) Uani 0.583(4) 1 d . . P B 1
F6B F 0.5278(8) 0.4528(8) 0.2597(8) 0.0918(7) Uani 0.417(4) 1 d D . P B 2
P1 P 1.09876(8) -0.02052(9) 0.65190(8) 0.0449(3) Uani 1 1 d . . . . .
F1 F 1.1152(2) 0.0630(2) 0.6119(2) 0.0565(9) Uani 1 1 d . . . . .
F2 F 1.0208(2) 0.0037(3) 0.6811(2) 0.0694(12) Uani 1 1 d . . . . .
F3 F 1.0533(2) -0.0066(2) 0.5816(2) 0.0570(9) Uani 1 1 d . . . . .
F4 F 1.0810(3) -0.1028(3) 0.6933(3) 0.0859(15) Uani 1 1 d . . . . .
F5 F 1.1775(2) -0.0429(3) 0.6227(3) 0.0707(12) Uani 1 1 d . . . . .
F6 F 1.1437(2) -0.0324(3) 0.7213(2) 0.0677(11) Uani 1 1 d . . . . .
Cl1 Cl 0.5903(6) 0.3557(5) 0.0989(4) 0.0814(14) Uani 0.25 1 d D . P . .
Cl2 Cl 0.5784(6) 0.4767(5) -0.0427(4) 0.0814(14) Uani 0.25 1 d D . P . .
Cl3 Cl 0.6959(6) 0.4614(5) 0.0445(4) 0.0814(14) Uani 0.25 1 d D . P . .
C81 C 0.6037(13) 0.4462(12) 0.0452(10) 0.0814(14) Uani 0.25 1 d D . P . .
H81 H 0.571595 0.476251 0.063024 0.098 Uiso 0.25 1 calc R . P . .
O1 O 0.6527(5) 0.7836(5) -0.0144(6) 0.059(2) Uani 0.5 1 d . . P . .
C82 C 0.6139(7) 0.7481(8) -0.0240(6) 0.051(3) Uani 0.5 1 d . . P . .
C83 C 0.6377(7) 0.6678(6) -0.0009(5) 0.044(3) Uani 0.5 1 d . . P . .
H83A H 0.692374 0.656923 0.006242 0.066 Uiso 0.5 1 calc GR . P . .
H83B H 0.623124 0.656743 -0.037427 0.066 Uiso 0.5 1 calc GR . P . .
H83C H 0.612637 0.638640 0.043037 0.066 Uiso 0.5 1 calc GR . P . .
C84 C 0.5322(6) 0.7792(6) -0.0554(5) 0.037(2) Uani 0.5 1 d . . P . .
H84A H 0.516911 0.824551 -0.054082 0.056 Uiso 0.5 1 calc GR . P . .
H84B H 0.497224 0.744588 -0.027623 0.056 Uiso 0.5 1 calc GR . P . .
H84C H 0.531492 0.787901 -0.104110 0.056 Uiso 0.5 1 calc GR . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N1 2.093(4) . ?
Ir1 N3 2.075(4) . ?
Ir1 N5 2.137(5) . ?
Ir1 N6 2.258(4) . ?
Ir1 C1 1.996(5) . ?
Ir1 C28 2.031(5) . ?
N1 C7 1.347(6) . ?
N1 C27 1.414(7) . ?
N2 C7 1.360(7) . ?
N2 C8 1.430(6) . ?
N2 C8B 1.439(7) . ?
N2 C14 1.397(7) . ?
N3 C34 1.349(7) . ?
N3 C54 1.407(6) . ?
N4 C34 1.365(7) . ?
N4 C35 1.439(7) . ?
N4 C41 1.400(7) . ?
N5 C55 1.347(7) . ?
N5 C59 1.370(7) . ?
N6 C60 1.337(7) . ?
N6 C80 1.382(6) . ?
N7 C60 1.365(6) . ?
N7 C61 1.452(7) . ?
N7 C67 1.384(7) . ?
C1 C2 1.399(8) . ?
C1 C6 1.413(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.386(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.407(7) . ?
C6 C7 1.447(8) . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 H9 0.9300 . ?
C9 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C12 1.3900 . ?
C12 H12 0.9300 . ?
C12 C13 1.3900 . ?
C13 H13 0.9300 . ?
C8B C13B 1.3900 . ?
C8B C9B 1.3900 . ?
C13B H13B 0.9300 . ?
C13B C12B 1.3900 . ?
C12B H12B 0.9300 . ?
C12B C11B 1.3900 . ?
C11B H11B 0.9300 . ?
C11B C10B 1.3900 . ?
C10B H10B 0.9300 . ?
C10B C9B 1.3900 . ?
C9B H9B 0.9300 . ?
C14 C15 1.437(8) . ?
C14 C27 1.382(7) . ?
C15 C16 1.410(8) . ?
C15 C20 1.414(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.371(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.383(11) . ?
C18 H18 0.9300 . ?
C18 C19 1.379(9) . ?
C19 H19 0.9300 . ?
C19 C20 1.412(8) . ?
C20 C21 1.465(7) . ?
C21 C22 1.406(8) . ?
C21 C26 1.411(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.371(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.390(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.374(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.402(7) . ?
C26 C27 1.450(7) . ?
C28 C29 1.392(7) . ?
C28 C33 1.414(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.395(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.386(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.393(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.382(8) . ?
C33 C34 1.448(7) . ?
C35 C36 1.386(7) . ?
C35 C40 1.395(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.376(8) . ?
C37 H37 0.9300 . ?
C37 C38 1.390(9) . ?
C38 H38 0.9300 . ?
C38 C39 1.392(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.382(8) . ?
C40 H40 0.9300 . ?
C41 C42 1.446(7) . ?
C41 C54 1.367(8) . ?
C42 C43 1.406(8) . ?
C42 C47 1.428(8) . ?
C43 H43 0.9300 . ?
C43 C44 1.368(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.395(10) . ?
C45 H45 0.9300 . ?
C45 C46 1.378(9) . ?
C46 H46 0.9300 . ?
C46 C47 1.418(8) . ?
C47 C48 1.451(9) . ?
C48 C49 1.439(8) . ?
C48 C53 1.432(8) . ?
C49 H49 0.9300 . ?
C49 C50 1.356(9) . ?
C50 H50 0.9300 . ?
C50 C51 1.404(9) . ?
C51 H51 0.9300 . ?
C51 C52 1.375(8) . ?
C52 H52 0.9300 . ?
C52 C53 1.404(8) . ?
C53 C54 1.435(7) . ?
C55 H55 0.9300 . ?
C55 C56 1.369(8) . ?
C56 H56 0.9300 . ?
C56 C57 1.393(9) . ?
C57 H57 0.9300 . ?
C57 C58 1.382(8) . ?
C58 H58 0.9300 . ?
C58 C59 1.392(8) . ?
C59 C60 1.461(7) . ?
C61 C62 1.380(8) . ?
C61 C66 1.378(8) . ?
C62 H62 0.9300 . ?
C62 C63 1.387(8) . ?
C63 H63 0.9300 . ?
C63 C64 1.396(10) . ?
C64 H64 0.9300 . ?
C64 C65 1.362(10) . ?
C65 H65 0.9300 . ?
C65 C66 1.401(8) . ?
C66 H66 0.9300 . ?
C67 C68 1.437(7) . ?
C67 C80 1.385(7) . ?
C68 C69 1.416(7) . ?
C68 C73 1.423(8) . ?
C69 H69 0.9300 . ?
C69 C70 1.392(8) . ?
C70 H70 0.9300 . ?
C70 C71 1.397(9) . ?
C71 H71 0.9300 . ?
C71 C72 1.369(9) . ?
C72 H72 0.9300 . ?
C72 C73 1.411(7) . ?
C73 C74 1.468(8) . ?
C74 C75 1.421(8) . ?
C74 C79 1.428(7) . ?
C75 H75 0.9300 . ?
C75 C76 1.377(9) . ?
C76 H76 0.9300 . ?
C76 C77 1.379(9) . ?
C77 H77 0.9300 . ?
C77 C78 1.358(8) . ?
C78 H78 0.9300 . ?
C78 C79 1.411(8) . ?
C79 C80 1.438(7) . ?
Ir1A N1A 2.080(5) . ?
Ir1A N3A 2.079(5) . ?
Ir1A N5A 2.167(4) . ?
Ir1A N6A 2.320(4) . ?
Ir1A C1A 2.009(5) . ?
Ir1A C28A 1.988(5) . ?
N1A C7A 1.347(7) . ?
N1A C27A 1.390(7) . ?
N2A C7A 1.359(7) . ?
N2A C8A 1.442(7) . ?
N2A C14A 1.392(7) . ?
N3A C34A 1.343(7) . ?
N3A C54A 1.401(8) . ?
N4A C34A 1.357(8) . ?
N4A C35A 1.447(7) . ?
N4A C41A 1.398(8) . ?
N5A C55A 1.361(6) . ?
N5A C59A 1.336(7) . ?
N6A C60A 1.342(7) . ?
N6A C80A 1.386(6) . ?
N7A C60A 1.359(7) . ?
N7A C61A 1.443(7) . ?
N7A C67A 1.378(6) . ?
C1A C2A 1.400(8) . ?
C1A C6A 1.436(8) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.394(9) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.400(9) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.379(8) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.402(8) . ?
C6A C7A 1.449(8) . ?
C8A C9A 1.375(8) . ?
C8A C13A 1.389(8) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.392(9) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.390(11) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.367(11) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.396(8) . ?
C13A H13A 0.9300 . ?
C14A C15A 1.436(8) . ?
C14A C27A 1.386(7) . ?
C15A C16A 1.421(8) . ?
C15A C20A 1.426(8) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.372(9) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.384(9) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.381(9) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.400(8) . ?
C20A C21A 1.473(8) . ?
C21A C22A 1.406(8) . ?
C21A C26A 1.413(8) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.374(9) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.397(9) . ?
C24A H24A 0.9300 . ?
C24A C25A 1.381(8) . ?
C25A H25A 0.9300 . ?
C25A C26A 1.415(7) . ?
C26A C27A 1.435(7) . ?
C28A C29A 1.421(9) . ?
C28A C33A 1.428(8) . ?
C29A H29A 0.9300 . ?
C29A C30A 1.378(8) . ?
C30A H30A 0.9300 . ?
C30A C31A 1.375(10) . ?
C31A H31A 0.9300 . ?
C31A C32A 1.393(11) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.400(8) . ?
C33A C34A 1.438(9) . ?
C35A C36A 1.376(9) . ?
C35A C40A 1.378(9) . ?
C36A H36A 0.9300 . ?
C36A C37A 1.390(9) . ?
C37A H37A 0.9300 . ?
C37A C38A 1.360(11) . ?
C38A H38A 0.9300 . ?
C38A C39A 1.370(11) . ?
C39A H39A 0.9300 . ?
C39A C40A 1.391(9) . ?
C40A H40A 0.9300 . ?
C41A C42A 1.427(9) . ?
C41A C54A 1.378(8) . ?
C42A C43A 1.421(8) . ?
C42A C47A 1.426(10) . ?
C43A H43A 0.9300 . ?
C43A C44A 1.393(12) . ?
C44A H44A 0.9300 . ?
C44A C45A 1.398(14) . ?
C45A H45A 0.9300 . ?
C45A C46A 1.378(11) . ?
C46A H46A 0.9300 . ?
C46A C47A 1.393(10) . ?
C47A C48A 1.466(9) . ?
C48A C49A 1.393(10) . ?
C48A C53A 1.405(9) . ?
C49A H49A 0.9300 . ?
C49A C50A 1.400(10) . ?
C50A H50A 0.9300 . ?
C50A C51A 1.377(9) . ?
C51A H51A 0.9300 . ?
C51A C52A 1.379(8) . ?
C52A H52A 0.9300 . ?
C52A C53A 1.414(8) . ?
C53A C54A 1.423(8) . ?
C55A H55A 0.9300 . ?
C55A C56A 1.385(8) . ?
C56A H56A 0.9300 . ?
C56A C57A 1.388(8) . ?
C57A H57A 0.9300 . ?
C57A C58A 1.393(7) . ?
C58A H58A 0.9300 . ?
C58A C59A 1.382(8) . ?
C59A C60A 1.476(7) . ?
C61A C62A 1.376(8) . ?
C61A C66A 1.383(7) . ?
C62A H62A 0.9300 . ?
C62A C63A 1.386(8) . ?
C63A H63A 0.9300 . ?
C63A C64A 1.389(8) . ?
C64A H64A 0.9300 . ?
C64A C65A 1.394(9) . ?
C65A H65A 0.9300 . ?
C65A C66A 1.382(8) . ?
C66A H66A 0.9300 . ?
C67A C68A 1.450(7) . ?
C67A C80A 1.395(7) . ?
C68A C69A 1.395(8) . ?
C68A C73A 1.408(7) . ?
C69A H69A 0.9300 . ?
C69A C70A 1.386(7) . ?
C70A H70A 0.9300 . ?
C70A C71A 1.374(8) . ?
C71A H71A 0.9300 . ?
C71A C72A 1.372(8) . ?
C72A H72A 0.9300 . ?
C72A C73A 1.412(7) . ?
C73A C74A 1.465(8) . ?
C74A C75A 1.412(7) . ?
C74A C79A 1.431(7) . ?
C75A H75A 0.9300 . ?
C75A C76A 1.352(8) . ?
C76A H76A 0.9300 . ?
C76A C77A 1.388(8) . ?
C77A H77A 0.9300 . ?
C77A C78A 1.384(7) . ?
C78A H78A 0.9300 . ?
C78A C79A 1.414(8) . ?
C79A C80A 1.449(7) . ?
P1B F1A 1.281(9) . ?
P1B F2B 1.638(15) . ?
P1B F3B 1.531(14) . ?
P1B F4B 1.566(14) . ?
P1B F5A 1.320(9) . ?
P1B F6B 1.703(16) . ?
P1A F1A 1.795(9) . ?
P1A F2A 1.557(10) . ?
P1A F3A 1.631(11) . ?
P1A F4A 1.591(12) . ?
P1A F5A 1.502(8) . ?
P1A F6A 1.585(10) . ?
P1 F1 1.594(4) . ?
P1 F2 1.591(4) . ?
P1 F3 1.611(4) . ?
P1 F4 1.580(5) . ?
P1 F5 1.588(4) . ?
P1 F6 1.603(4) . ?
Cl1 C81 1.721(18) . ?
Cl2 C81 1.719(17) . ?
Cl3 C81 1.687(18) . ?
C81 H81 0.9800 . ?
O1 C82 1.158(17) . ?
C82 C83 1.508(18) . ?
C82 C84 1.537(16) . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?

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
N1 Ir1 N5 88.37(17) . . ?
N1 Ir1 N6 107.98(16) . . ?
N3 Ir1 N1 170.71(16) . . ?
N3 Ir1 N5 98.55(17) . . ?
N3 Ir1 N6 80.00(16) . . ?
N5 Ir1 N6 74.53(16) . . ?
C1 Ir1 N1 80.65(19) . . ?
C1 Ir1 N3 92.25(19) . . ?
C1 Ir1 N5 97.47(18) . . ?
C1 Ir1 N6 167.73(18) . . ?
C1 Ir1 C28 86.9(2) . . ?
C28 Ir1 N1 94.24(19) . . ?
C28 Ir1 N3 79.30(19) . . ?
C28 Ir1 N5 175.25(18) . . ?
C28 Ir1 N6 100.86(18) . . ?
C7 N1 Ir1 111.4(3) . . ?
C7 N1 C27 105.9(4) . . ?
C27 N1 Ir1 142.1(3) . . ?
C7 N2 C8 121.4(5) . . ?
C7 N2 C8B 125.3(6) . . ?
C7 N2 C14 108.1(4) . . ?
C14 N2 C8 128.8(5) . . ?
C14 N2 C8B 120.9(5) . . ?
C34 N3 Ir1 111.3(3) . . ?
C34 N3 C54 106.0(4) . . ?
C54 N3 Ir1 139.5(4) . . ?
C34 N4 C35 121.7(4) . . ?
C34 N4 C41 107.5(4) . . ?
C41 N4 C35 127.4(4) . . ?
C55 N5 Ir1 124.7(4) . . ?
C55 N5 C59 118.3(5) . . ?
C59 N5 Ir1 116.6(3) . . ?
C60 N6 Ir1 108.2(3) . . ?
C60 N6 C80 106.1(4) . . ?
C80 N6 Ir1 139.8(4) . . ?
C60 N7 C61 127.3(4) . . ?
C60 N7 C67 107.4(4) . . ?
C67 N7 C61 124.6(4) . . ?
C2 C1 Ir1 126.9(4) . . ?
C2 C1 C6 117.1(5) . . ?
C6 C1 Ir1 116.0(4) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 121.9(5) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.7(5) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.5(5) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(5) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C7 111.9(4) . . ?
C5 C6 C1 121.0(5) . . ?
C5 C6 C7 127.0(5) . . ?
N1 C7 N2 111.0(5) . . ?
N1 C7 C6 119.6(5) . . ?
N2 C7 C6 129.2(5) . . ?
C9 C8 N2 122.3(5) . . ?
C9 C8 C13 120.0 . . ?
C13 C8 N2 117.6(5) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C8 C13 H13 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13B C8B N2 117.7(5) . . ?
C13B C8B C9B 120.0 . . ?
C9B C8B N2 122.3(5) . . ?
C8B C13B H13B 120.0 . . ?
C8B C13B C12B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
C11B C12B C13B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C10B C11B C12B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C11B C10B C9B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C10B C9B C8B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
N2 C14 C15 129.3(5) . . ?
C27 C14 N2 106.1(5) . . ?
C27 C14 C15 124.4(5) . . ?
C16 C15 C14 124.6(6) . . ?
C16 C15 C20 119.4(5) . . ?
C20 C15 C14 116.0(5) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.1(7) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(6) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.5(6) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.2(6) . . ?
C20 C19 H19 119.4 . . ?
C15 C20 C21 120.7(5) . . ?
C19 C20 C15 117.8(5) . . ?
C19 C20 C21 121.5(6) . . ?
C22 C21 C20 120.7(5) . . ?
C22 C21 C26 118.5(5) . . ?
C26 C21 C20 120.8(5) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.3(6) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.1(6) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(6) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.2(5) . . ?
C26 C25 H25 119.4 . . ?
C21 C26 C27 118.0(5) . . ?
C25 C26 C21 119.0(5) . . ?
C25 C26 C27 123.0(5) . . ?
N1 C27 C26 131.4(4) . . ?
C14 C27 N1 109.0(4) . . ?
C14 C27 C26 119.5(5) . . ?
C29 C28 Ir1 127.7(4) . . ?
C29 C28 C33 117.8(5) . . ?
C33 C28 Ir1 114.5(4) . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.7(5) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.6(5) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.7(5) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.7(5) . . ?
C33 C32 H32 120.2 . . ?
C28 C33 C34 112.1(5) . . ?
C32 C33 C28 121.5(5) . . ?
C32 C33 C34 126.2(5) . . ?
N3 C34 N4 110.6(5) . . ?
N3 C34 C33 117.7(5) . . ?
N4 C34 C33 131.5(5) . . ?
C36 C35 N4 118.0(5) . . ?
C36 C35 C40 121.2(5) . . ?
C40 C35 N4 120.8(5) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.6(5) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.7(5) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.6(5) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.8(5) . . ?
C40 C39 H39 120.1 . . ?
C35 C40 H40 120.5 . . ?
C39 C40 C35 119.0(5) . . ?
C39 C40 H40 120.5 . . ?
N4 C41 C42 129.6(5) . . ?
C54 C41 N4 106.7(4) . . ?
C54 C41 C42 123.7(5) . . ?
C43 C42 C41 125.3(5) . . ?
C43 C42 C47 119.4(5) . . ?
C47 C42 C41 115.4(5) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 121.0(6) . . ?
C44 C43 H43 119.5 . . ?
C43 C44 H44 119.6 . . ?
C43 C44 C45 120.7(6) . . ?
C45 C44 H44 119.6 . . ?
C44 C45 H45 120.2 . . ?
C46 C45 C44 119.6(6) . . ?
C46 C45 H45 120.2 . . ?
C45 C46 H46 119.2 . . ?
C45 C46 C47 121.6(6) . . ?
C47 C46 H46 119.2 . . ?
C42 C47 C48 120.5(5) . . ?
C46 C47 C42 117.6(6) . . ?
C46 C47 C48 121.9(5) . . ?
C49 C48 C47 122.5(5) . . ?
C53 C48 C47 121.6(5) . . ?
C53 C48 C49 115.7(5) . . ?
C48 C49 H49 119.0 . . ?
C50 C49 C48 122.1(6) . . ?
C50 C49 H49 119.0 . . ?
C49 C50 H50 119.5 . . ?
C49 C50 C51 121.0(6) . . ?
C51 C50 H50 119.5 . . ?
C50 C51 H51 120.4 . . ?
C52 C51 C50 119.2(6) . . ?
C52 C51 H51 120.4 . . ?
C51 C52 H52 119.5 . . ?
C51 C52 C53 121.0(5) . . ?
C53 C52 H52 119.5 . . ?
C48 C53 C54 115.8(5) . . ?
C52 C53 C48 120.7(5) . . ?
C52 C53 C54 123.4(5) . . ?
N3 C54 C53 128.6(5) . . ?
C41 C54 N3 109.2(5) . . ?
C41 C54 C53 121.6(5) . . ?
N5 C55 H55 118.5 . . ?
N5 C55 C56 123.1(5) . . ?
C56 C55 H55 118.5 . . ?
C55 C56 H56 120.9 . . ?
C55 C56 C57 118.2(6) . . ?
C57 C56 H56 120.9 . . ?
C56 C57 H57 119.9 . . ?
C58 C57 C56 120.2(6) . . ?
C58 C57 H57 119.9 . . ?
C57 C58 H58 120.8 . . ?
C57 C58 C59 118.4(5) . . ?
C59 C58 H58 120.8 . . ?
N5 C59 C58 121.5(5) . . ?
N5 C59 C60 112.3(4) . . ?
C58 C59 C60 126.2(5) . . ?
N6 C60 N7 111.0(4) . . ?
N6 C60 C59 120.2(4) . . ?
N7 C60 C59 128.6(5) . . ?
C62 C61 N7 120.0(5) . . ?
C66 C61 N7 117.6(5) . . ?
C66 C61 C62 122.1(5) . . ?
C61 C62 H62 120.9 . . ?
C61 C62 C63 118.2(6) . . ?
C63 C62 H62 120.9 . . ?
C62 C63 H63 119.9 . . ?
C62 C63 C64 120.3(6) . . ?
C64 C63 H63 119.9 . . ?
C63 C64 H64 119.7 . . ?
C65 C64 C63 120.7(6) . . ?
C65 C64 H64 119.7 . . ?
C64 C65 H65 120.1 . . ?
C64 C65 C66 119.7(6) . . ?
C66 C65 H65 120.1 . . ?
C61 C66 C65 119.0(5) . . ?
C61 C66 H66 120.5 . . ?
C65 C66 H66 120.5 . . ?
N7 C67 C68 130.5(5) . . ?
N7 C67 C80 106.0(4) . . ?
C80 C67 C68 123.5(5) . . ?
C69 C68 C67 125.0(5) . . ?
C69 C68 C73 119.4(5) . . ?
C73 C68 C67 115.6(5) . . ?
C68 C69 H69 119.9 . . ?
C70 C69 C68 120.2(5) . . ?
C70 C69 H69 119.9 . . ?
C69 C70 H70 119.9 . . ?
C69 C70 C71 120.1(5) . . ?
C71 C70 H70 119.9 . . ?
C70 C71 H71 119.9 . . ?
C72 C71 C70 120.3(5) . . ?
C72 C71 H71 119.9 . . ?
C71 C72 H72 119.2 . . ?
C71 C72 C73 121.7(6) . . ?
C73 C72 H72 119.2 . . ?
C68 C73 C74 121.6(4) . . ?
C72 C73 C68 118.3(5) . . ?
C72 C73 C74 120.1(5) . . ?
C75 C74 C73 122.2(5) . . ?
C75 C74 C79 117.3(5) . . ?
C79 C74 C73 120.5(5) . . ?
C74 C75 H75 119.2 . . ?
C76 C75 C74 121.7(5) . . ?
C76 C75 H75 119.2 . . ?
C75 C76 H76 120.2 . . ?
C75 C76 C77 119.5(6) . . ?
C77 C76 H76 120.2 . . ?
C76 C77 H77 119.2 . . ?
C78 C77 C76 121.5(6) . . ?
C78 C77 H77 119.2 . . ?
C77 C78 H78 119.6 . . ?
C77 C78 C79 120.7(5) . . ?
C79 C78 H78 119.6 . . ?
C74 C79 C80 116.7(5) . . ?
C78 C79 C74 119.1(5) . . ?
C78 C79 C80 124.1(5) . . ?
N6 C80 C67 109.4(4) . . ?
N6 C80 C79 128.7(5) . . ?
C67 C80 C79 121.9(5) . . ?
N1A Ir1A N5A 103.67(17) . . ?
N1A Ir1A N6A 79.69(16) . . ?
N3A Ir1A N1A 169.87(18) . . ?
N3A Ir1A N5A 84.81(17) . . ?
N3A Ir1A N6A 108.25(16) . . ?
N5A Ir1A N6A 74.68(15) . . ?
C1A Ir1A N1A 79.88(19) . . ?
C1A Ir1A N3A 92.0(2) . . ?
C1A Ir1A N5A 175.23(19) . . ?
C1A Ir1A N6A 103.09(18) . . ?
C28A Ir1A N1A 94.0(2) . . ?
C28A Ir1A N3A 79.7(2) . . ?
C28A Ir1A N5A 94.08(19) . . ?
C28A Ir1A N6A 165.2(2) . . ?
C28A Ir1A C1A 88.8(2) . . ?
C7A N1A Ir1A 112.5(4) . . ?
C7A N1A C27A 106.5(4) . . ?
C27A N1A Ir1A 139.7(4) . . ?
C7A N2A C8A 124.1(5) . . ?
C7A N2A C14A 107.9(4) . . ?
C14A N2A C8A 127.9(5) . . ?
C34A N3A Ir1A 112.8(4) . . ?
C34A N3A C54A 106.5(5) . . ?
C54A N3A Ir1A 140.7(4) . . ?
C34A N4A C35A 124.7(5) . . ?
C34A N4A C41A 107.9(5) . . ?
C41A N4A C35A 127.1(5) . . ?
C55A N5A Ir1A 122.4(4) . . ?
C59A N5A Ir1A 119.4(3) . . ?
C59A N5A C55A 118.1(5) . . ?
C60A N6A Ir1A 108.3(3) . . ?
C60A N6A C80A 105.5(4) . . ?
C80A N6A Ir1A 141.8(3) . . ?
C60A N7A C61A 124.8(4) . . ?
C60A N7A C67A 107.7(4) . . ?
C67A N7A C61A 125.5(4) . . ?
C2A C1A Ir1A 126.9(4) . . ?
C2A C1A C6A 116.7(5) . . ?
C6A C1A Ir1A 116.0(4) . . ?
C1A C2A H2A 119.2 . . ?
C3A C2A C1A 121.7(6) . . ?
C3A C2A H2A 119.2 . . ?
C2A C3A H3A 119.8 . . ?
C2A C3A C4A 120.3(6) . . ?
C4A C3A H3A 119.8 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A C3A 120.1(5) . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A H5A 120.1 . . ?
C4A C5A C6A 119.9(5) . . ?
C6A C5A H5A 120.1 . . ?
C1A C6A C7A 111.2(5) . . ?
C5A C6A C1A 121.3(5) . . ?
C5A C6A C7A 127.4(5) . . ?
N1A C7A N2A 110.4(5) . . ?
N1A C7A C6A 118.9(5) . . ?
N2A C7A C6A 130.7(5) . . ?
C9A C8A N2A 120.2(5) . . ?
C9A C8A C13A 121.3(5) . . ?
C13A C8A N2A 118.5(5) . . ?
C8A C9A H9A 120.1 . . ?
C8A C9A C10A 119.7(6) . . ?
C10A C9A H9A 120.1 . . ?
C9A C10A H10A 120.4 . . ?
C11A C10A C9A 119.2(7) . . ?
C11A C10A H10A 120.4 . . ?
C10A C11A H11A 119.6 . . ?
C12A C11A C10A 120.9(6) . . ?
C12A C11A H11A 119.6 . . ?
C11A C12A H12A 119.8 . . ?
C11A C12A C13A 120.5(6) . . ?
C13A C12A H12A 119.8 . . ?
C8A C13A C12A 118.4(6) . . ?
C8A C13A H13A 120.8 . . ?
C12A C13A H13A 120.8 . . ?
N2A C14A C15A 131.1(5) . . ?
C27A C14A N2A 106.0(5) . . ?
C27A C14A C15A 122.9(5) . . ?
C16A C15A C14A 124.8(5) . . ?
C16A C15A C20A 118.4(5) . . ?
C20A C15A C14A 116.9(5) . . ?
C15A C16A H16A 119.5 . . ?
C17A C16A C15A 120.9(6) . . ?
C17A C16A H16A 119.5 . . ?
C16A C17A H17A 119.8 . . ?
C16A C17A C18A 120.4(6) . . ?
C18A C17A H17A 119.8 . . ?
C17A C18A H18A 119.9 . . ?
C19A C18A C17A 120.3(6) . . ?
C19A C18A H18A 119.9 . . ?
C18A C19A H19A 119.4 . . ?
C18A C19A C20A 121.2(6) . . ?
C20A C19A H19A 119.4 . . ?
C15A C20A C21A 120.2(5) . . ?
C19A C20A C15A 118.8(5) . . ?
C19A C20A C21A 120.9(5) . . ?
C22A C21A C20A 121.5(5) . . ?
C22A C21A C26A 118.2(5) . . ?
C26A C21A C20A 120.3(5) . . ?
C21A C22A H22A 119.4 . . ?
C23A C22A C21A 121.3(6) . . ?
C23A C22A H22A 119.4 . . ?
C22A C23A H23A 119.7 . . ?
C22A C23A C24A 120.6(5) . . ?
C24A C23A H23A 119.7 . . ?
C23A C24A H24A 120.4 . . ?
C25A C24A C23A 119.3(5) . . ?
C25A C24A H24A 120.4 . . ?
C24A C25A H25A 119.6 . . ?
C24A C25A C26A 120.8(6) . . ?
C26A C25A H25A 119.6 . . ?
C21A C26A C25A 119.1(5) . . ?
C21A C26A C27A 118.0(5) . . ?
C25A C26A C27A 122.7(5) . . ?
N1A C27A C26A 130.2(5) . . ?
C14A C27A N1A 108.9(5) . . ?
C14A C27A C26A 120.7(5) . . ?
C29A C28A Ir1A 125.7(4) . . ?
C29A C28A C33A 117.0(5) . . ?
C33A C28A Ir1A 116.7(4) . . ?
C28A C29A H29A 119.5 . . ?
C30A C29A C28A 121.1(6) . . ?
C30A C29A H29A 119.5 . . ?
C29A C30A H30A 119.6 . . ?
C31A C30A C29A 120.8(7) . . ?
C31A C30A H30A 119.6 . . ?
C30A C31A H31A 119.6 . . ?
C30A C31A C32A 120.9(6) . . ?
C32A C31A H31A 119.6 . . ?
C31A C32A H32A 120.4 . . ?
C31A C32A C33A 119.2(6) . . ?
C33A C32A H32A 120.4 . . ?
C28A C33A C34A 111.1(5) . . ?
C32A C33A C28A 121.0(6) . . ?
C32A C33A C34A 127.9(6) . . ?
N3A C34A N4A 110.5(5) . . ?
N3A C34A C33A 118.9(5) . . ?
N4A C34A C33A 130.5(5) . . ?
C36A C35A N4A 118.7(5) . . ?
C36A C35A C40A 121.4(6) . . ?
C40A C35A N4A 119.9(5) . . ?
C35A C36A H36A 120.4 . . ?
C35A C36A C37A 119.2(6) . . ?
C37A C36A H36A 120.4 . . ?
C36A C37A H37A 120.1 . . ?
C38A C37A C36A 119.9(7) . . ?
C38A C37A H37A 120.1 . . ?
C37A C38A H38A 119.7 . . ?
C37A C38A C39A 120.7(6) . . ?
C39A C38A H38A 119.7 . . ?
C38A C39A H39A 119.6 . . ?
C38A C39A C40A 120.7(7) . . ?
C40A C39A H39A 119.6 . . ?
C35A C40A C39A 118.1(6) . . ?
C35A C40A H40A 120.9 . . ?
C39A C40A H40A 120.9 . . ?
N4A C41A C42A 130.7(5) . . ?
C54A C41A N4A 106.2(5) . . ?
C54A C41A C42A 123.0(6) . . ?
C43A C42A C41A 124.1(7) . . ?
C43A C42A C47A 119.3(6) . . ?
C47A C42A C41A 116.6(5) . . ?
C42A C43A H43A 120.4 . . ?
C44A C43A C42A 119.2(8) . . ?
C44A C43A H43A 120.4 . . ?
C43A C44A H44A 119.4 . . ?
C43A C44A C45A 121.2(7) . . ?
C45A C44A H44A 119.4 . . ?
C44A C45A H45A 120.3 . . ?
C46A C45A C44A 119.5(8) . . ?
C46A C45A H45A 120.3 . . ?
C45A C46A H46A 119.2 . . ?
C45A C46A C47A 121.7(9) . . ?
C47A C46A H46A 119.2 . . ?
C42A C47A C48A 120.3(6) . . ?
C46A C47A C42A 119.0(6) . . ?
C46A C47A C48A 120.6(7) . . ?
C49A C48A C47A 121.1(6) . . ?
C49A C48A C53A 118.7(6) . . ?
C53A C48A C47A 120.1(6) . . ?
C48A C49A H49A 119.4 . . ?
C48A C49A C50A 121.2(6) . . ?
C50A C49A H49A 119.4 . . ?
C49A C50A H50A 119.9 . . ?
C51A C50A C49A 120.2(6) . . ?
C51A C50A H50A 119.9 . . ?
C50A C51A H51A 120.2 . . ?
C50A C51A C52A 119.6(6) . . ?
C52A C51A H51A 120.2 . . ?
C51A C52A H52A 119.4 . . ?
C51A C52A C53A 121.2(6) . . ?
C53A C52A H52A 119.4 . . ?
C48A C53A C52A 119.1(6) . . ?
C48A C53A C54A 118.4(5) . . ?
C52A C53A C54A 122.1(5) . . ?
N3A C54A C53A 129.9(5) . . ?
C41A C54A N3A 108.8(5) . . ?
C41A C54A C53A 121.2(6) . . ?
N5A C55A H55A 118.8 . . ?
N5A C55A C56A 122.4(5) . . ?
C56A C55A H55A 118.8 . . ?
C55A C56A H56A 120.6 . . ?
C55A C56A C57A 118.9(5) . . ?
C57A C56A H56A 120.6 . . ?
C56A C57A H57A 120.7 . . ?
C56A C57A C58A 118.6(5) . . ?
C58A C57A H57A 120.7 . . ?
C57A C58A H58A 120.4 . . ?
C59A C58A C57A 119.2(5) . . ?
C59A C58A H58A 120.4 . . ?
N5A C59A C58A 122.8(5) . . ?
N5A C59A C60A 113.0(4) . . ?
C58A C59A C60A 124.2(5) . . ?
N6A C60A N7A 111.5(4) . . ?
N6A C60A C59A 121.6(5) . . ?
N7A C60A C59A 126.8(5) . . ?
C62A C61A N7A 119.9(5) . . ?
C62A C61A C66A 121.9(5) . . ?
C66A C61A N7A 118.1(5) . . ?
C61A C62A H62A 120.3 . . ?
C61A C62A C63A 119.5(5) . . ?
C63A C62A H62A 120.3 . . ?
C62A C63A H63A 120.3 . . ?
C62A C63A C64A 119.5(5) . . ?
C64A C63A H63A 120.3 . . ?
C63A C64A H64A 119.8 . . ?
C63A C64A C65A 120.3(5) . . ?
C65A C64A H64A 119.8 . . ?
C64A C65A H65A 119.9 . . ?
C66A C65A C64A 120.2(5) . . ?
C66A C65A H65A 119.9 . . ?
C61A C66A H66A 120.7 . . ?
C65A C66A C61A 118.7(5) . . ?
C65A C66A H66A 120.7 . . ?
N7A C67A C68A 129.6(5) . . ?
N7A C67A C80A 105.9(4) . . ?
C80A C67A C68A 124.4(5) . . ?
C69A C68A C67A 123.9(5) . . ?
C69A C68A C73A 120.1(5) . . ?
C73A C68A C67A 115.9(5) . . ?
C68A C69A H69A 119.7 . . ?
C70A C69A C68A 120.6(5) . . ?
C70A C69A H69A 119.7 . . ?
C69A C70A H70A 120.2 . . ?
C71A C70A C69A 119.6(6) . . ?
C71A C70A H70A 120.2 . . ?
C70A C71A H71A 119.6 . . ?
C72A C71A C70A 120.7(5) . . ?
C72A C71A H71A 119.6 . . ?
C71A C72A H72A 119.3 . . ?
C71A C72A C73A 121.3(5) . . ?
C73A C72A H72A 119.3 . . ?
C68A C73A C72A 117.5(5) . . ?
C68A C73A C74A 121.4(4) . . ?
C72A C73A C74A 121.0(5) . . ?
C75A C74A C73A 121.5(5) . . ?
C75A C74A C79A 117.6(5) . . ?
C79A C74A C73A 120.7(4) . . ?
C74A C75A H75A 118.9 . . ?
C76A C75A C74A 122.1(5) . . ?
C76A C75A H75A 118.9 . . ?
C75A C76A H76A 119.7 . . ?
C75A C76A C77A 120.7(5) . . ?
C77A C76A H76A 119.7 . . ?
C76A C77A H77A 120.1 . . ?
C78A C77A C76A 119.9(5) . . ?
C78A C77A H77A 120.1 . . ?
C77A C78A H78A 119.6 . . ?
C77A C78A C79A 120.7(5) . . ?
C79A C78A H78A 119.6 . . ?
C74A C79A C80A 117.9(5) . . ?
C78A C79A C74A 118.9(5) . . ?
C78A C79A C80A 123.3(5) . . ?
N6A C80A C67A 109.4(4) . . ?
N6A C80A C79A 131.1(5) . . ?
C67A C80A C79A 119.5(4) . . ?
F1A P1B F2B 91.7(8) . . ?
F1A P1B F3B 82.4(7) . . ?
F1A P1B F4B 94.1(7) . . ?
F1A P1B F5A 166.1(8) . . ?
F1A P1B F6B 83.5(6) . . ?
F2B P1B F6B 173.9(8) . . ?
F3B P1B F2B 93.5(9) . . ?
F3B P1B F4B 176.1(11) . . ?
F3B P1B F6B 89.6(8) . . ?
F4B P1B F2B 84.9(8) . . ?
F4B P1B F6B 91.7(8) . . ?
F5A P1B F2B 78.4(6) . . ?
F5A P1B F3B 88.4(7) . . ?
F5A P1B F4B 94.7(7) . . ?
F5A P1B F6B 107.0(9) . . ?
F2A P1A F1A 91.3(5) . . ?
F2A P1A F3A 90.6(6) . . ?
F2A P1A F4A 90.2(6) . . ?
F2A P1A F6A 177.9(7) . . ?
F3A P1A F1A 88.4(5) . . ?
F4A P1A F1A 177.7(5) . . ?
F4A P1A F3A 89.8(6) . . ?
F5A P1A F1A 102.7(5) . . ?
F5A P1A F2A 90.3(5) . . ?
F5A P1A F3A 168.8(7) . . ?
F5A P1A F4A 79.1(5) . . ?
F5A P1A F6A 91.6(5) . . ?
F6A P1A F1A 89.1(5) . . ?
F6A P1A F3A 87.3(5) . . ?
F6A P1A F4A 89.5(6) . . ?
F1 P1 F3 89.4(2) . . ?
F1 P1 F6 89.4(2) . . ?
F2 P1 F1 89.1(2) . . ?
F2 P1 F3 89.5(2) . . ?
F2 P1 F6 90.0(2) . . ?
F4 P1 F1 178.2(3) . . ?
F4 P1 F2 89.3(3) . . ?
F4 P1 F3 91.4(3) . . ?
F4 P1 F5 92.0(3) . . ?
F4 P1 F6 89.7(3) . . ?
F5 P1 F1 89.5(2) . . ?
F5 P1 F2 178.5(3) . . ?
F5 P1 F3 91.2(2) . . ?
F5 P1 F6 89.3(2) . . ?
F6 P1 F3 178.7(3) . . ?
Cl1 C81 H81 108.4 . . ?
Cl2 C81 Cl1 112.2(12) . . ?
Cl2 C81 H81 108.4 . . ?
Cl3 C81 Cl1 112.9(13) . . ?
Cl3 C81 Cl2 106.3(12) . . ?
Cl3 C81 H81 108.4 . . ?
O1 C82 C83 122.2(12) . . ?
O1 C82 C84 121.3(12) . . ?
C83 C82 C84 116.2(12) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 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 N1 C7 N2 -173.0(4) . . . . ?
Ir1 N1 C7 C6 1.7(6) . . . . ?
Ir1 N1 C27 C14 169.5(4) . . . . ?
Ir1 N1 C27 C26 -12.6(9) . . . . ?
Ir1 N3 C34 N4 162.1(3) . . . . ?
Ir1 N3 C34 C33 -22.7(6) . . . . ?
Ir1 N3 C54 C41 -153.6(4) . . . . ?
Ir1 N3 C54 C53 35.6(8) . . . . ?
Ir1 N5 C55 C56 168.8(5) . . . . ?
Ir1 N5 C59 C58 -168.0(5) . . . . ?
Ir1 N5 C59 C60 14.6(6) . . . . ?
Ir1 N6 C60 N7 157.6(3) . . . . ?
Ir1 N6 C60 C59 -26.6(6) . . . . ?
Ir1 N6 C80 C67 -146.2(4) . . . . ?
Ir1 N6 C80 C79 36.8(9) . . . . ?
Ir1 C1 C2 C3 175.0(4) . . . . ?
Ir1 C1 C6 C5 -174.1(4) . . . . ?
Ir1 C1 C6 C7 8.2(6) . . . . ?
Ir1 C28 C29 C30 176.4(4) . . . . ?
Ir1 C28 C33 C32 -176.8(4) . . . . ?
Ir1 C28 C33 C34 8.0(6) . . . . ?
N2 C8 C9 C10 177.5(8) . . . . ?
N2 C8 C13 C12 -177.6(7) . . . . ?
N2 C8B C13B C12B 179.0(8) . . . . ?
N2 C8B C9B C10B -179.0(8) . . . . ?
N2 C14 C15 C16 4.2(10) . . . . ?
N2 C14 C15 C20 -174.0(5) . . . . ?
N2 C14 C27 N1 -0.4(6) . . . . ?
N2 C14 C27 C26 -178.6(5) . . . . ?
N4 C35 C36 C37 -177.7(5) . . . . ?
N4 C35 C40 C39 177.9(5) . . . . ?
N4 C41 C42 C43 1.8(9) . . . . ?
N4 C41 C42 C47 -179.0(5) . . . . ?
N4 C41 C54 N3 -2.8(6) . . . . ?
N4 C41 C54 C53 168.8(4) . . . . ?
N5 C55 C56 C57 -0.5(10) . . . . ?
N5 C59 C60 N6 9.8(7) . . . . ?
N5 C59 C60 N7 -175.2(5) . . . . ?
N7 C61 C62 C63 -172.7(5) . . . . ?
N7 C61 C66 C65 173.0(5) . . . . ?
N7 C67 C68 C69 2.2(9) . . . . ?
N7 C67 C68 C73 -178.9(5) . . . . ?
N7 C67 C80 N6 -1.5(6) . . . . ?
N7 C67 C80 C79 175.8(5) . . . . ?
C1 C2 C3 C4 -0.1(8) . . . . ?
C1 C6 C7 N1 -6.5(7) . . . . ?
C1 C6 C7 N2 167.2(6) . . . . ?
C2 C1 C6 C5 4.1(8) . . . . ?
C2 C1 C6 C7 -173.5(5) . . . . ?
C2 C3 C4 C5 2.3(9) . . . . ?
C3 C4 C5 C6 -1.2(9) . . . . ?
C4 C5 C6 C1 -2.1(9) . . . . ?
C4 C5 C6 C7 175.2(6) . . . . ?
C5 C6 C7 N1 176.0(6) . . . . ?
C5 C6 C7 N2 -10.3(10) . . . . ?
C6 C1 C2 C3 -3.0(8) . . . . ?
C7 N1 C27 C14 0.3(6) . . . . ?
C7 N1 C27 C26 178.2(5) . . . . ?
C7 N2 C8 C9 80.2(7) . . . . ?
C7 N2 C8 C13 -102.2(6) . . . . ?
C7 N2 C8B C13B 100.3(7) . . . . ?
C7 N2 C8B C9B -80.7(8) . . . . ?
C7 N2 C14 C15 176.4(6) . . . . ?
C7 N2 C14 C27 0.3(6) . . . . ?
C8 N2 C7 N1 -166.3(5) . . . . ?
C8 N2 C7 C6 19.6(9) . . . . ?
C8 N2 C14 C15 -18.7(10) . . . . ?
C8 N2 C14 C27 165.2(6) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
C8B N2 C7 N1 153.2(6) . . . . ?
C8B N2 C7 C6 -20.9(10) . . . . ?
C8B N2 C14 C15 21.7(9) . . . . ?
C8B N2 C14 C27 -154.4(5) . . . . ?
C8B C13B C12B C11B 0.0 . . . . ?
C13B C8B C9B C10B 0.0 . . . . ?
C13B C12B C11B C10B 0.0 . . . . ?
C12B C11B C10B C9B 0.0 . . . . ?
C11B C10B C9B C8B 0.0 . . . . ?
C9B C8B C13B C12B 0.0 . . . . ?
C14 N2 C7 N1 -0.1(6) . . . . ?
C14 N2 C7 C6 -174.2(5) . . . . ?
C14 N2 C8 C9 -82.9(8) . . . . ?
C14 N2 C8 C13 94.7(7) . . . . ?
C14 N2 C8B C13B -109.5(6) . . . . ?
C14 N2 C8B C9B 69.4(8) . . . . ?
C14 C15 C16 C17 -175.3(6) . . . . ?
C14 C15 C20 C19 173.2(5) . . . . ?
C14 C15 C20 C21 -7.3(8) . . . . ?
C15 C14 C27 N1 -176.7(5) . . . . ?
C15 C14 C27 C26 5.1(8) . . . . ?
C15 C16 C17 C18 2.3(10) . . . . ?
C15 C20 C21 C22 -170.8(5) . . . . ?
C15 C20 C21 C26 6.7(8) . . . . ?
C16 C15 C20 C19 -5.2(8) . . . . ?
C16 C15 C20 C21 174.4(5) . . . . ?
C16 C17 C18 C19 -5.0(11) . . . . ?
C17 C18 C19 C20 2.6(10) . . . . ?
C18 C19 C20 C15 2.5(9) . . . . ?
C18 C19 C20 C21 -177.0(6) . . . . ?
C19 C20 C21 C22 8.7(8) . . . . ?
C19 C20 C21 C26 -173.7(5) . . . . ?
C20 C15 C16 C17 2.9(9) . . . . ?
C20 C21 C22 C23 179.2(6) . . . . ?
C20 C21 C26 C25 -178.0(5) . . . . ?
C20 C21 C26 C27 -0.1(8) . . . . ?
C21 C22 C23 C24 -0.8(10) . . . . ?
C21 C26 C27 N1 176.7(5) . . . . ?
C21 C26 C27 C14 -5.6(8) . . . . ?
C22 C21 C26 C25 -0.4(8) . . . . ?
C22 C21 C26 C27 177.5(5) . . . . ?
C22 C23 C24 C25 -1.1(11) . . . . ?
C23 C24 C25 C26 2.3(11) . . . . ?
C24 C25 C26 C21 -1.5(9) . . . . ?
C24 C25 C26 C27 -179.4(6) . . . . ?
C25 C26 C27 N1 -5.5(9) . . . . ?
C25 C26 C27 C14 172.2(5) . . . . ?
C26 C21 C22 C23 1.6(9) . . . . ?
C27 N1 C7 N2 -0.1(6) . . . . ?
C27 N1 C7 C6 174.6(5) . . . . ?
C27 C14 C15 C16 179.7(6) . . . . ?
C27 C14 C15 C20 1.5(8) . . . . ?
C28 C29 C30 C31 0.6(8) . . . . ?
C28 C33 C34 N3 10.2(7) . . . . ?
C28 C33 C34 N4 -175.8(5) . . . . ?
C29 C28 C33 C32 1.3(8) . . . . ?
C29 C28 C33 C34 -173.9(5) . . . . ?
C29 C30 C31 C32 0.3(9) . . . . ?
C30 C31 C32 C33 -0.4(9) . . . . ?
C31 C32 C33 C28 -0.4(8) . . . . ?
C31 C32 C33 C34 174.1(5) . . . . ?
C32 C33 C34 N3 -164.7(5) . . . . ?
C32 C33 C34 N4 9.3(9) . . . . ?
C33 C28 C29 C30 -1.4(8) . . . . ?
C34 N3 C54 C41 2.8(6) . . . . ?
C34 N3 C54 C53 -168.0(5) . . . . ?
C34 N4 C35 C36 74.6(7) . . . . ?
C34 N4 C35 C40 -102.7(6) . . . . ?
C34 N4 C41 C42 -179.5(5) . . . . ?
C34 N4 C41 C54 1.7(6) . . . . ?
C35 N4 C34 N3 -160.6(5) . . . . ?
C35 N4 C34 C33 25.1(8) . . . . ?
C35 N4 C41 C42 -20.2(9) . . . . ?
C35 N4 C41 C54 160.9(5) . . . . ?
C35 C36 C37 C38 -0.7(9) . . . . ?
C36 C35 C40 C39 0.7(8) . . . . ?
C36 C37 C38 C39 1.5(9) . . . . ?
C37 C38 C39 C40 -1.2(9) . . . . ?
C38 C39 C40 C35 0.1(9) . . . . ?
C40 C35 C36 C37 -0.4(8) . . . . ?
C41 N4 C34 N3 0.1(6) . . . . ?
C41 N4 C34 C33 -174.3(5) . . . . ?
C41 N4 C35 C36 -82.0(7) . . . . ?
C41 N4 C35 C40 100.7(6) . . . . ?
C41 C42 C43 C44 177.1(5) . . . . ?
C41 C42 C47 C46 -175.3(5) . . . . ?
C41 C42 C47 C48 7.3(7) . . . . ?
C42 C41 C54 N3 178.3(5) . . . . ?
C42 C41 C54 C53 -10.1(8) . . . . ?
C42 C43 C44 C45 -0.8(9) . . . . ?
C42 C47 C48 C49 170.9(5) . . . . ?
C42 C47 C48 C53 -4.3(8) . . . . ?
C43 C42 C47 C46 4.0(8) . . . . ?
C43 C42 C47 C48 -173.3(5) . . . . ?
C43 C44 C45 C46 1.9(10) . . . . ?
C44 C45 C46 C47 0.1(10) . . . . ?
C45 C46 C47 C42 -3.0(9) . . . . ?
C45 C46 C47 C48 174.3(6) . . . . ?
C46 C47 C48 C49 -6.4(8) . . . . ?
C46 C47 C48 C53 178.4(5) . . . . ?
C47 C42 C43 C44 -2.2(8) . . . . ?
C47 C48 C49 C50 -174.0(6) . . . . ?
C47 C48 C53 C52 170.9(5) . . . . ?
C47 C48 C53 C54 -5.6(7) . . . . ?
C48 C49 C50 C51 2.4(9) . . . . ?
C48 C53 C54 N3 -177.5(5) . . . . ?
C48 C53 C54 C41 12.7(7) . . . . ?
C49 C48 C53 C52 -4.6(7) . . . . ?
C49 C48 C53 C54 178.9(5) . . . . ?
C49 C50 C51 C52 -3.2(9) . . . . ?
C50 C51 C52 C53 0.0(9) . . . . ?
C51 C52 C53 C48 4.0(8) . . . . ?
C51 C52 C53 C54 -179.7(5) . . . . ?
C52 C53 C54 N3 6.0(8) . . . . ?
C52 C53 C54 C41 -163.7(5) . . . . ?
C53 C48 C49 C50 1.5(8) . . . . ?
C54 N3 C34 N4 -1.7(6) . . . . ?
C54 N3 C34 C33 173.5(4) . . . . ?
C54 C41 C42 C43 -179.6(5) . . . . ?
C54 C41 C42 C47 -0.3(7) . . . . ?
C55 N5 C59 C58 5.6(8) . . . . ?
C55 N5 C59 C60 -171.8(5) . . . . ?
C55 C56 C57 C58 4.1(10) . . . . ?
C56 C57 C58 C59 -2.8(10) . . . . ?
C57 C58 C59 N5 -2.1(9) . . . . ?
C57 C58 C59 C60 174.9(6) . . . . ?
C58 C59 C60 N6 -167.4(6) . . . . ?
C58 C59 C60 N7 7.5(9) . . . . ?
C59 N5 C55 C56 -4.2(9) . . . . ?
C60 N6 C80 C67 1.7(6) . . . . ?
C60 N6 C80 C79 -175.4(5) . . . . ?
C60 N7 C61 C62 -100.9(6) . . . . ?
C60 N7 C61 C66 84.3(7) . . . . ?
C60 N7 C67 C68 -178.3(5) . . . . ?
C60 N7 C67 C80 0.8(6) . . . . ?
C61 N7 C60 N6 -170.0(5) . . . . ?
C61 N7 C60 C59 14.7(9) . . . . ?
C61 N7 C67 C68 -7.7(9) . . . . ?
C61 N7 C67 C80 171.4(5) . . . . ?
C61 C62 C63 C64 0.0(9) . . . . ?
C62 C61 C66 C65 -1.7(8) . . . . ?
C62 C63 C64 C65 -2.0(9) . . . . ?
C63 C64 C65 C66 2.1(9) . . . . ?
C64 C65 C66 C61 -0.3(9) . . . . ?
C66 C61 C62 C63 1.8(8) . . . . ?
C67 N7 C60 N6 0.3(6) . . . . ?
C67 N7 C60 C59 -175.0(5) . . . . ?
C67 N7 C61 C62 90.3(7) . . . . ?
C67 N7 C61 C66 -84.5(6) . . . . ?
C67 C68 C69 C70 -180.0(5) . . . . ?
C67 C68 C73 C72 -179.8(5) . . . . ?
C67 C68 C73 C74 1.4(7) . . . . ?
C68 C67 C80 N6 177.7(5) . . . . ?
C68 C67 C80 C79 -5.1(8) . . . . ?
C68 C69 C70 C71 -0.3(9) . . . . ?
C68 C73 C74 C75 179.3(5) . . . . ?
C68 C73 C74 C79 -2.2(8) . . . . ?
C69 C68 C73 C72 -0.7(8) . . . . ?
C69 C68 C73 C74 -179.6(5) . . . . ?
C69 C70 C71 C72 -0.9(9) . . . . ?
C70 C71 C72 C73 1.3(10) . . . . ?
C71 C72 C73 C68 -0.4(9) . . . . ?
C71 C72 C73 C74 178.4(6) . . . . ?
C72 C73 C74 C75 0.5(8) . . . . ?
C72 C73 C74 C79 179.0(5) . . . . ?
C73 C68 C69 C70 1.1(8) . . . . ?
C73 C74 C75 C76 -179.7(6) . . . . ?
C73 C74 C79 C78 177.6(5) . . . . ?
C73 C74 C79 C80 -0.5(8) . . . . ?
C74 C75 C76 C77 0.6(10) . . . . ?
C74 C79 C80 N6 -179.3(5) . . . . ?
C74 C79 C80 C67 4.0(8) . . . . ?
C75 C74 C79 C78 -3.8(8) . . . . ?
C75 C74 C79 C80 178.1(5) . . . . ?
C75 C76 C77 C78 -0.9(11) . . . . ?
C76 C77 C78 C79 -1.3(10) . . . . ?
C77 C78 C79 C74 3.7(9) . . . . ?
C77 C78 C79 C80 -178.4(6) . . . . ?
C78 C79 C80 N6 2.7(9) . . . . ?
C78 C79 C80 C67 -174.0(5) . . . . ?
C79 C74 C75 C76 1.7(9) . . . . ?
C80 N6 C60 N7 -1.2(6) . . . . ?
C80 N6 C60 C59 174.6(5) . . . . ?
C80 C67 C68 C69 -176.8(5) . . . . ?
C80 C67 C68 C73 2.2(8) . . . . ?
Ir1A N1A C7A N2A -167.3(3) . . . . ?
Ir1A N1A C7A C6A 12.7(6) . . . . ?
Ir1A N1A C27A C14A 161.4(4) . . . . ?
Ir1A N1A C27A C26A -22.4(9) . . . . ?
Ir1A N3A C34A N4A -175.7(4) . . . . ?
Ir1A N3A C34A C33A 6.6(7) . . . . ?
Ir1A N3A C54A C41A 174.7(4) . . . . ?
Ir1A N3A C54A C53A -8.7(10) . . . . ?
Ir1A N5A C55A C56A 178.0(4) . . . . ?
Ir1A N5A C59A C58A -176.6(4) . . . . ?
Ir1A N5A C59A C60A 2.7(6) . . . . ?
Ir1A N6A C60A N7A -160.8(3) . . . . ?
Ir1A N6A C60A C59A 19.9(5) . . . . ?
Ir1A N6A C80A C67A 150.5(4) . . . . ?
Ir1A N6A C80A C79A -31.0(9) . . . . ?
Ir1A C1A C2A C3A -171.7(5) . . . . ?
Ir1A C1A C6A C5A 172.2(4) . . . . ?
Ir1A C1A C6A C7A -4.3(6) . . . . ?
Ir1A C28A C29A C30A -170.8(5) . . . . ?
Ir1A C28A C33A C32A 173.4(5) . . . . ?
Ir1A C28A C33A C34A -5.8(6) . . . . ?
N2A C8A C9A C10A -178.7(6) . . . . ?
N2A C8A C13A C12A 178.7(5) . . . . ?
N2A C14A C15A C16A 1.4(9) . . . . ?
N2A C14A C15A C20A -178.4(5) . . . . ?
N2A C14A C27A N1A 3.8(6) . . . . ?
N2A C14A C27A C26A -172.9(4) . . . . ?
N4A C35A C36A C37A -179.8(7) . . . . ?
N4A C35A C40A C39A 179.9(7) . . . . ?
N4A C41A C42A C43A -1.0(11) . . . . ?
N4A C41A C42A C47A 178.3(6) . . . . ?
N4A C41A C54A N3A 2.2(6) . . . . ?
N4A C41A C54A C53A -174.7(5) . . . . ?
N5A C55A C56A C57A -1.3(9) . . . . ?
N5A C59A C60A N6A -16.5(7) . . . . ?
N5A C59A C60A N7A 164.4(5) . . . . ?
N7A C61A C62A C63A -179.5(5) . . . . ?
N7A C61A C66A C65A -179.5(5) . . . . ?
N7A C67A C68A C69A 3.4(8) . . . . ?
N7A C67A C68A C73A -179.0(5) . . . . ?
N7A C67A C80A N6A 0.7(5) . . . . ?
N7A C67A C80A C79A -178.0(4) . . . . ?
C1A C2A C3A C4A 0.3(9) . . . . ?
C1A C6A C7A N1A -5.9(7) . . . . ?
C1A C6A C7A N2A 174.1(5) . . . . ?
C2A C1A C6A C5A -0.9(8) . . . . ?
C2A C1A C6A C7A -177.4(5) . . . . ?
C2A C3A C4A C5A -0.8(9) . . . . ?
C3A C4A C5A C6A 0.4(9) . . . . ?
C4A C5A C6A C1A 0.5(8) . . . . ?
C4A C5A C6A C7A 176.3(5) . . . . ?
C5A C6A C7A N1A 178.0(5) . . . . ?
C5A C6A C7A N2A -2.1(10) . . . . ?
C6A C1A C2A C3A 0.5(8) . . . . ?
C7A N1A C27A C14A -3.8(6) . . . . ?
C7A N1A C27A C26A 172.4(5) . . . . ?
C7A N2A C8A C9A 96.7(7) . . . . ?
C7A N2A C8A C13A -82.3(7) . . . . ?
C7A N2A C14A C15A 178.4(5) . . . . ?
C7A N2A C14A C27A -2.3(6) . . . . ?
C8A N2A C7A N1A 177.8(5) . . . . ?
C8A N2A C7A C6A -2.1(9) . . . . ?
C8A N2A C14A C15A 0.6(9) . . . . ?
C8A N2A C14A C27A 179.9(5) . . . . ?
C8A C9A C10A C11A 0.0(11) . . . . ?
C9A C8A C13A C12A -0.3(9) . . . . ?
C9A C10A C11A C12A -0.2(12) . . . . ?
C10A C11A C12A C13A 0.2(11) . . . . ?
C11A C12A C13A C8A 0.1(10) . . . . ?
C13A C8A C9A C10A 0.3(10) . . . . ?
C14A N2A C7A N1A -0.1(6) . . . . ?
C14A N2A C7A C6A 180.0(5) . . . . ?
C14A N2A C8A C9A -85.8(7) . . . . ?
C14A N2A C8A C13A 95.1(7) . . . . ?
C14A C15A C16A C17A -178.6(5) . . . . ?
C14A C15A C20A C19A 178.3(5) . . . . ?
C14A C15A C20A C21A -5.9(7) . . . . ?
C15A C14A C27A N1A -176.9(5) . . . . ?
C15A C14A C27A C26A 6.5(8) . . . . ?
C15A C16A C17A C18A 0.2(10) . . . . ?
C15A C20A C21A C22A -176.3(5) . . . . ?
C15A C20A C21A C26A 0.7(8) . . . . ?
C16A C15A C20A C19A -1.5(8) . . . . ?
C16A C15A C20A C21A 174.3(5) . . . . ?
C16A C17A C18A C19A -1.3(10) . . . . ?
C17A C18A C19A C20A 1.0(10) . . . . ?
C18A C19A C20A C15A 0.5(9) . . . . ?
C18A C19A C20A C21A -175.3(6) . . . . ?
C19A C20A C21A C22A -0.6(8) . . . . ?
C19A C20A C21A C26A 176.4(5) . . . . ?
C20A C15A C16A C17A 1.2(8) . . . . ?
C20A C21A C22A C23A 172.8(5) . . . . ?
C20A C21A C26A C25A -167.7(5) . . . . ?
C20A C21A C26A C27A 8.0(7) . . . . ?
C21A C22A C23A C24A -3.0(9) . . . . ?
C21A C26A C27A N1A 172.5(5) . . . . ?
C21A C26A C27A C14A -11.6(7) . . . . ?
C22A C21A C26A C25A 9.4(8) . . . . ?
C22A C21A C26A C27A -174.9(5) . . . . ?
C22A C23A C24A C25A 4.9(9) . . . . ?
C23A C24A C25A C26A 0.5(8) . . . . ?
C24A C25A C26A C21A -7.7(8) . . . . ?
C24A C25A C26A C27A 176.8(5) . . . . ?
C25A C26A C27A N1A -11.9(9) . . . . ?
C25A C26A C27A C14A 163.9(5) . . . . ?
C26A C21A C22A C23A -4.2(8) . . . . ?
C27A N1A C7A N2A 2.4(6) . . . . ?
C27A N1A C7A C6A -177.6(5) . . . . ?
C27A C14A C15A C16A -177.7(5) . . . . ?
C27A C14A C15A C20A 2.5(8) . . . . ?
C28A C29A C30A C31A -2.0(10) . . . . ?
C28A C33A C34A N3A -0.8(8) . . . . ?
C28A C33A C34A N4A -178.0(6) . . . . ?
C29A C28A C33A C32A 1.1(9) . . . . ?
C29A C28A C33A C34A -178.1(5) . . . . ?
C29A C30A C31A C32A 1.5(11) . . . . ?
C30A C31A C32A C33A 0.2(11) . . . . ?
C31A C32A C33A C28A -1.5(10) . . . . ?
C31A C32A C33A C34A 177.5(6) . . . . ?
C32A C33A C34A N3A -179.9(6) . . . . ?
C32A C33A C34A N4A 2.9(11) . . . . ?
C33A C28A C29A C30A 0.7(9) . . . . ?
C34A N3A C54A C41A -3.0(6) . . . . ?
C34A N3A C54A C53A 173.5(6) . . . . ?
C34A N4A C35A C36A -81.6(8) . . . . ?
C34A N4A C35A C40A 98.5(8) . . . . ?
C34A N4A C41A C42A -178.5(6) . . . . ?
C34A N4A C41A C54A -0.5(6) . . . . ?
C35A N4A C34A N3A 173.0(5) . . . . ?
C35A N4A C34A C33A -9.7(10) . . . . ?
C35A N4A C41A C42A 7.2(10) . . . . ?
C35A N4A C41A C54A -174.8(5) . . . . ?
C35A C36A C37A C38A 0.3(12) . . . . ?
C36A C35A C40A C39A 0.0(12) . . . . ?
C36A C37A C38A C39A -1.0(13) . . . . ?
C37A C38A C39A C40A 1.2(14) . . . . ?
C38A C39A C40A C35A -0.7(13) . . . . ?
C40A C35A C36A C37A 0.2(12) . . . . ?
C41A N4A C34A N3A -1.4(6) . . . . ?
C41A N4A C34A C33A 175.9(6) . . . . ?
C41A N4A C35A C36A 91.7(8) . . . . ?
C41A N4A C35A C40A -88.3(8) . . . . ?
C41A C42A C43A C44A 178.5(7) . . . . ?
C41A C42A C47A C46A 178.3(7) . . . . ?
C41A C42A C47A C48A -4.5(10) . . . . ?
C42A C41A C54A N3A -179.6(5) . . . . ?
C42A C41A C54A C53A 3.5(9) . . . . ?
C42A C43A C44A C45A 2.6(14) . . . . ?
C42A C47A C48A C49A -171.0(7) . . . . ?
C42A C47A C48A C53A 4.5(10) . . . . ?
C43A C42A C47A C46A -2.4(11) . . . . ?
C43A C42A C47A C48A 174.8(6) . . . . ?
C43A C44A C45A C46A -1.3(16) . . . . ?
C44A C45A C46A C47A -2.0(16) . . . . ?
C45A C46A C47A C42A 3.8(14) . . . . ?
C45A C46A C47A C48A -173.3(9) . . . . ?
C46A C47A C48A C49A 6.1(11) . . . . ?
C46A C47A C48A C53A -178.3(7) . . . . ?
C47A C42A C43A C44A -0.8(11) . . . . ?
C47A C48A C49A C50A 175.7(7) . . . . ?
C47A C48A C53A C52A -173.7(6) . . . . ?
C47A C48A C53A C54A -0.5(9) . . . . ?
C48A C49A C50A C51A -1.9(12) . . . . ?
C48A C53A C54A N3A -179.6(6) . . . . ?
C48A C53A C54A C41A -3.4(8) . . . . ?
C49A C48A C53A C52A 2.0(9) . . . . ?
C49A C48A C53A C54A 175.1(6) . . . . ?
C49A C50A C51A C52A 1.5(11) . . . . ?
C50A C51A C52A C53A 0.6(10) . . . . ?
C51A C52A C53A C48A -2.3(9) . . . . ?
C51A C52A C53A C54A -175.3(6) . . . . ?
C52A C53A C54A N3A -6.7(9) . . . . ?
C52A C53A C54A C41A 169.5(5) . . . . ?
C53A C48A C49A C50A 0.1(11) . . . . ?
C54A N3A C34A N4A 2.7(6) . . . . ?
C54A N3A C34A C33A -175.0(5) . . . . ?
C54A C41A C42A C43A -178.7(6) . . . . ?
C54A C41A C42A C47A 0.6(9) . . . . ?
C55A N5A C59A C58A -0.7(8) . . . . ?
C55A N5A C59A C60A 178.6(5) . . . . ?
C55A C56A C57A C58A -1.1(9) . . . . ?
C56A C57A C58A C59A 2.5(9) . . . . ?
C57A C58A C59A N5A -1.7(8) . . . . ?
C57A C58A C59A C60A 179.1(5) . . . . ?
C58A C59A C60A N6A 162.8(5) . . . . ?
C58A C59A C60A N7A -16.3(8) . . . . ?
C59A N5A C55A C56A 2.2(8) . . . . ?
C60A N6A C80A C67A -1.1(5) . . . . ?
C60A N6A C80A C79A 177.4(5) . . . . ?
C60A N7A C61A C62A 96.8(6) . . . . ?
C60A N7A C61A C66A -84.6(6) . . . . ?
C60A N7A C67A C68A -176.8(5) . . . . ?
C60A N7A C67A C80A 0.0(5) . . . . ?
C61A N7A C60A N6A 163.7(4) . . . . ?
C61A N7A C60A C59A -17.1(8) . . . . ?
C61A N7A C67A C68A 19.0(8) . . . . ?
C61A N7A C67A C80A -164.3(5) . . . . ?
C61A C62A C63A C64A -1.6(8) . . . . ?
C62A C61A C66A C65A -0.9(8) . . . . ?
C62A C63A C64A C65A 0.1(9) . . . . ?
C63A C64A C65A C66A 1.0(10) . . . . ?
C64A C65A C66A C61A -0.6(9) . . . . ?
C66A C61A C62A C63A 2.0(8) . . . . ?
C67A N7A C60A N6A -0.7(6) . . . . ?
C67A N7A C60A C59A 178.5(5) . . . . ?
C67A N7A C61A C62A -101.6(6) . . . . ?
C67A N7A C61A C66A 77.0(6) . . . . ?
C67A C68A C69A C70A 178.0(5) . . . . ?
C67A C68A C73A C72A -179.7(4) . . . . ?
C67A C68A C73A C74A -3.3(7) . . . . ?
C68A C67A C80A N6A 177.7(4) . . . . ?
C68A C67A C80A C79A -1.0(7) . . . . ?
C68A C69A C70A C71A 1.1(8) . . . . ?
C68A C73A C74A C75A -176.3(5) . . . . ?
C68A C73A C74A C79A -1.8(7) . . . . ?
C69A C68A C73A C72A -2.1(7) . . . . ?
C69A C68A C73A C74A 174.4(5) . . . . ?
C69A C70A C71A C72A -1.3(9) . . . . ?
C70A C71A C72A C73A -0.3(9) . . . . ?
C71A C72A C73A C68A 1.9(8) . . . . ?
C71A C72A C73A C74A -174.5(5) . . . . ?
C72A C73A C74A C75A 0.1(8) . . . . ?
C72A C73A C74A C79A 174.5(5) . . . . ?
C73A C68A C69A C70A 0.6(8) . . . . ?
C73A C74A C75A C76A 175.1(5) . . . . ?
C73A C74A C79A C78A -173.1(5) . . . . ?
C73A C74A C79A C80A 5.7(7) . . . . ?
C74A C75A C76A C77A -2.2(9) . . . . ?
C74A C79A C80A N6A 177.4(5) . . . . ?
C74A C79A C80A C67A -4.3(7) . . . . ?
C75A C74A C79A C78A 1.6(7) . . . . ?
C75A C74A C79A C80A -179.7(5) . . . . ?
C75A C76A C77A C78A 1.7(9) . . . . ?
C76A C77A C78A C79A 0.5(9) . . . . ?
C77A C78A C79A C74A -2.1(8) . . . . ?
C77A C78A C79A C80A 179.3(5) . . . . ?
C78A C79A C80A N6A -4.0(9) . . . . ?
C78A C79A C80A C67A 174.4(5) . . . . ?
C79A C74A C75A C76A 0.5(8) . . . . ?
C80A N6A C60A N7A 1.1(5) . . . . ?
C80A N6A C60A C59A -178.1(4) . . . . ?
C80A C67A C68A C69A -172.7(5) . . . . ?
C80A C67A C68A C73A 4.8(7) . . . . ?

_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 1.843
_oxdiff_exptl_absorpt_empirical_full_min 0.661

# start Validation Reply Form
_vrf_PLAT990_Compound_4_sai-ir6_sq 
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...          ! Note  
RESPONSE: This procedure has been done using cif/fcf.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_Compound_5_ir2_sq
_database_code_depnum_ccdc_archive 'CCDC 1964888'
loop_
_audit_author_name
_audit_author_address
'Vladislav V. Gurzhiy'
;St Petersburg State University
Russia
;
_audit_update_record             
;
2019-11-10 deposited with the CCDC.	2020-04-14 downloaded from the CCDC.
;
_audit_creation_date             2019-11-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H49 I2 Ir N7, F6 P'
_chemical_formula_sum            'C80 H49 F6 I2 Ir N7 P'
_chemical_formula_weight         1699.23
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
I I -0.3257 6.8362 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   52.252(2)
_cell_length_b                   13.6314(4)
_cell_length_c                   23.8081(9)
_cell_angle_alpha                90
_cell_angle_beta                 120.633(5)
_cell_angle_gamma                90
_cell_volume                     14591.3(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4380
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.3490
_cell_measurement_theta_min      3.3560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.916
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'translucent yellow'
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             6640
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-21 0 15 0.0283
21 0 -15 0.0283
-4 8 4 0.1380
6 -8 -5 0.1295
-27 0 -2 0.0082
27 0 2 0.0082

_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.016
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
-20.9075 -0.0109 14.9746 -0.2498 -0.4139 0.8516
20.9075 0.0109 -14.9746 0.2498 0.4139 -0.8516
-4.0191 8.0071 4.0300 0.3550 0.5600 0.6688
6.0104 -8.0064 -5.0277 -0.3199 -0.5410 -0.7277
-26.8872 0.0062 -2.0272 -0.8854 0.4812 -0.0076
26.8872 -0.0062 2.0272 0.8854 -0.4812 0.0076

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_av_unetI/netI     0.1009
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_min       -64
_diffrn_reflns_limit_h_max       61
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_number            13113
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.488
_diffrn_reflns_theta_max         67.488
_diffrn_reflns_theta_min         3.388
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  28.00   0.50    3.00    --  -38.70  82.00 -57.00   72
  2  ω    -64.00 -18.00   0.50    3.00    --  -38.70  82.00 -57.00   92
  3  ω     50.00 130.00   0.50    5.00    --  102.95 -82.00-179.00  160
  4  ω     81.00 135.00   0.50    5.00    --  102.95  82.00 -57.00  108
  5  ω   -104.00 -64.00   0.50    3.00    --  -38.70 -43.00-180.00   80
  6  ω   -101.00 -54.00   0.50    3.00    --  -38.70 -32.00  30.00   94
  7  ω    -91.00 -24.00   0.50    3.00    --  -38.70 -43.00  60.00  134
  8  ω    -61.00 -22.00   0.50    3.00    --  -38.70 -43.00-180.00   78
  9  ω   -104.00 -60.00   0.50    3.00    --  -38.70 -65.00-180.00   88
 10  ω    -56.00 -29.00   0.50    3.00    --  -38.70 -65.00-180.00   54
 11  ω    -60.00   6.00   0.50    3.00    --  -38.70  77.00-120.00  132
 12  ω    -21.00  50.00   0.50    3.00    --   38.70 -54.00-150.00  142
 13  ω     20.00  45.00   0.50    3.00    --   38.70  54.00 150.00   50
 14  ω     22.00 105.00   0.50    3.00    --   38.70  43.00  60.00  166
 15  ω     23.00  97.00   0.50    3.00    --   38.70  21.00 -30.00  148
 16  ω    -26.00  39.00   0.50    3.00    --   38.70 -43.00-120.00  130
 17  ω      9.00  38.00   0.50    3.00    --   38.70 -82.00-179.00   58
 18  ω     51.00  90.00   0.50    3.00    --   38.70  54.00 150.00   78
 19  ω    114.00 155.00   0.50    5.00    --  102.95  33.00 -90.00   82
 20  ω    109.00 135.00   0.50    5.00    --  102.95 111.00-150.00   52
 21  ω     89.00 115.00   0.50    5.00    --  102.95 -42.00-150.00   52
 22  ω     81.00 156.00   0.50    5.00    --  102.95 111.00 -60.00  150
 23  ω     33.00 115.00   0.50    5.00    --  102.95 -25.00-180.00  164
 24  ω     76.00 113.00   0.50    5.00    --  102.95-111.00-180.00   74
 25  ω     41.00  98.00   0.50    5.00    --  102.95-133.00-180.00  114
 26  ω    114.00 154.00   0.50    5.00    --  102.95  50.00-180.00   80
 27  ω     40.00 125.00   0.50    5.00    --  102.95 -59.00-180.00  170
 28  ω     77.00 116.00   0.50    5.00    --  102.95 -42.00 -60.00   78
 29  ω     40.00  71.00   0.50    5.00    --  102.95 -42.00 -60.00   62
 30  ω     81.00 106.00   0.50    5.00    --  102.95 111.00-150.00   50
 31  ω     81.00 148.00   0.50    5.00    --  102.95  59.00  30.00  134
 32  ω     81.00 157.00   0.50    5.00    --  102.95  93.00 -30.00  152
 33  ω     64.00 105.00   0.50    5.00    --  102.95-111.00 -30.00   82
 34  ω     40.00 117.00   0.50    5.00    --  102.95 -68.00 -30.00  154
 35  ω    -20.00  -9.00   0.50    3.00    --  -38.70  82.00 -57.00   22
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0309405000
_diffrn_orient_matrix_UB_12      0.0465074000
_diffrn_orient_matrix_UB_13      0.0265523000
_diffrn_orient_matrix_UB_21      -0.0142944000
_diffrn_orient_matrix_UB_22      0.0866866000
_diffrn_orient_matrix_UB_23      -0.0475332000
_diffrn_orient_matrix_UB_31      -0.0036153000
_diffrn_orient_matrix_UB_32      0.0556020000
_diffrn_orient_matrix_UB_33      0.0518643000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7432
_reflns_number_total             13113
_reflns_odcompleteness_completeness 99.50
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_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 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.262
_refine_diff_density_min         -1.309
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     887
_refine_ls_number_reflns         13113
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0617
_refine_ls_restrained_S_all      0.898
_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)+(0.0812P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1576
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F3A) = Uanis(F3)
Uanis(F4) = Uanis(F4A)
Uanis(F5) = Uanis(F5A)
Uanis(F6) = Uanis(F6A)
3. Others
 Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(1)
 Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25),
  C29(H29), C30(H30), C32(H32), C36(H36), C37(H37), C38(H38), C39(H39),
 C40(H40), C43(H43), C44(H44), C45(H45), C46(H46), C49(H49), C50(H50), C51(H51),
  C52(H52), C55(H55), C56(H56), C57(H57), C58(H58), C62(H62), C63(H63),
 C64(H64), C65(H65), C66(H66), C69(H69), C70(H70), C71(H71), C72(H72), C75(H75),
  C76(H76), C77(H77), C78(H78)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

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 0.168 0.250 683 215 ' '
2 0.000 -0.231 0.750 683 213 ' '
3 0.500 -0.106 0.250 683 215 ' '
4 0.500 0.086 0.750 683 213 ' '
5 0.251 0.097 0.227 10 1 ' '
6 0.749 0.097 0.273 10 1 ' '
7 0.223 0.155 0.366 27 4 ' '
8 0.777 0.155 0.134 27 4 ' '
9 0.277 0.345 0.634 27 4 ' '
10 0.723 0.345 0.866 27 4 ' '
11 0.249 0.403 0.773 10 1 ' '
12 0.751 0.403 0.727 10 1 ' '
13 0.249 0.597 0.273 10 1 ' '
14 0.751 0.597 0.227 10 1 ' '
15 0.277 0.655 0.134 27 4 ' '
16 0.723 0.655 0.366 27 4 ' '
17 0.223 0.845 0.866 27 4 ' '
18 0.777 0.845 0.634 27 4 ' '
19 0.251 0.903 0.727 10 1 ' '
20 0.749 0.903 0.773 10 1 ' '
_platon_squeeze_details          
;
The unit cell contains disordered solvent
molecules which have been treated
as a diffuse contribution to the overall scattering
without specific atom positions by SQUEEZE/PLATON:
total Potential Solvent Accessible Void Vol is 3033 Ang^3
and electron Count Voids / Cell =    893
that is approximately equal to 1 ñhloroform
and 1 diethyl ether molecule per formula unit.
;

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 0.36758(2) 0.68377(3) 0.55383(2) 0.04241(12) Uani 1 1 d . . . . .
I1 I 0.46810(2) 0.74015(5) 0.88285(3) 0.0592(2) Uani 1 1 d . . . . .
I2 I 0.37878(2) 1.18673(5) 0.54512(3) 0.0618(2) Uani 1 1 d . . . . .
N1 N 0.34028(16) 0.6791(5) 0.5947(3) 0.0398(17) Uani 1 1 d . . . . .
N2 N 0.33802(16) 0.6466(5) 0.6828(3) 0.0432(18) Uani 1 1 d . . . . .
N3 N 0.39972(17) 0.7056(6) 0.5268(3) 0.0443(18) Uani 1 1 d . . . . .
N4 N 0.42383(16) 0.8111(6) 0.4998(3) 0.0457(18) Uani 1 1 d . . . . .
N5 N 0.35494(15) 0.5217(5) 0.5417(3) 0.0399(17) Uani 1 1 d . . . . .
N6 N 0.31784(16) 0.4217(5) 0.4730(3) 0.0454(19) Uani 1 1 d . . . . .
N7 N 0.33870(17) 0.6629(5) 0.4474(3) 0.047(2) Uani 1 1 d . . . . .
C1 C 0.3986(2) 0.7003(6) 0.6501(5) 0.052(2) Uani 1 1 d . . . . .
C2 C 0.42871(19) 0.7132(7) 0.6745(4) 0.046(2) Uani 1 1 d . . . . .
H2 H 0.436076 0.715191 0.646234 0.055 Uiso 1 1 calc R . . . .
C3 C 0.4474(2) 0.7231(7) 0.7396(4) 0.050(2) Uani 1 1 d . . . . .
H3 H 0.467669 0.732184 0.755929 0.060 Uiso 1 1 calc R . . . .
C4 C 0.4368(2) 0.7197(7) 0.7822(4) 0.055(3) Uani 1 1 d . . . . .
C5 C 0.4067(2) 0.7069(7) 0.7598(4) 0.049(2) Uani 1 1 d . . . . .
H5 H 0.399595 0.705960 0.788635 0.059 Uiso 1 1 calc R . . . .
C6 C 0.38760(19) 0.6957(6) 0.6935(4) 0.043(2) Uani 1 1 d . . . . .
C7 C 0.35604(19) 0.6760(7) 0.6606(4) 0.045(2) Uani 1 1 d . . . . .
C8 C 0.3492(2) 0.6319(7) 0.7518(4) 0.051(2) Uani 1 1 d . . . . .
C9 C 0.3485(2) 0.7096(7) 0.7882(4) 0.051(2) Uani 1 1 d . . . . .
H9 H 0.339860 0.768913 0.768339 0.061 Uiso 1 1 calc R . . . .
C10 C 0.3613(2) 0.6970(8) 0.8558(4) 0.055(3) Uani 1 1 d . . . . .
H10 H 0.361628 0.748694 0.881617 0.066 Uiso 1 1 calc R . . . .
C11 C 0.3734(2) 0.6064(8) 0.8837(4) 0.056(3) Uani 1 1 d . . . . .
H11 H 0.381866 0.597652 0.928490 0.067 Uiso 1 1 calc R . . . .
C12 C 0.3731(2) 0.5313(8) 0.8464(5) 0.059(3) Uani 1 1 d . . . . .
H12 H 0.380976 0.471150 0.865986 0.071 Uiso 1 1 calc R . . . .
C13 C 0.3610(2) 0.5415(7) 0.7787(4) 0.050(2) Uani 1 1 d . . . . .
H13 H 0.361016 0.489814 0.753251 0.059 Uiso 1 1 calc R . . . .
C14 C 0.3096(2) 0.6304(7) 0.6302(4) 0.045(2) Uani 1 1 d . . . . .
C15 C 0.2839(2) 0.5929(7) 0.6273(4) 0.046(2) Uani 1 1 d . . . . .
C16 C 0.2816(2) 0.5698(7) 0.6824(4) 0.050(2) Uani 1 1 d . . . . .
H16 H 0.297840 0.580705 0.723977 0.060 Uiso 1 1 calc R . . . .
C17 C 0.2561(2) 0.5317(8) 0.6760(5) 0.061(3) Uani 1 1 d . . . . .
H17 H 0.255054 0.516044 0.712847 0.074 Uiso 1 1 calc R . . . .
C18 C 0.2312(2) 0.5162(8) 0.6131(5) 0.062(3) Uani 1 1 d . . . . .
H18 H 0.213766 0.489709 0.607892 0.075 Uiso 1 1 calc R . . . .
C19 C 0.2333(2) 0.5403(7) 0.5607(5) 0.055(3) Uani 1 1 d . . . . .
H19 H 0.216820 0.529271 0.519483 0.066 Uiso 1 1 calc R . . . .
C20 C 0.2586(2) 0.5808(7) 0.5646(4) 0.043(2) Uani 1 1 d . . . . .
C21 C 0.2588(2) 0.6137(7) 0.5059(4) 0.047(2) Uani 1 1 d . . . . .
C22 C 0.2332(2) 0.6140(7) 0.4437(4) 0.056(3) Uani 1 1 d . . . . .
H22 H 0.215791 0.586067 0.438135 0.067 Uiso 1 1 calc R . . . .
C23 C 0.2331(2) 0.6545(7) 0.3906(5) 0.059(3) Uani 1 1 d . . . . .
H23 H 0.215855 0.651751 0.349725 0.071 Uiso 1 1 calc R . . . .
C24 C 0.2584(2) 0.6996(7) 0.3975(4) 0.052(3) Uani 1 1 d . . . . .
H24 H 0.258052 0.728458 0.361668 0.063 Uiso 1 1 calc R . . . .
C25 C 0.2842(2) 0.7011(7) 0.4581(4) 0.051(2) Uani 1 1 d . . . . .
H25 H 0.300927 0.733080 0.463027 0.061 Uiso 1 1 calc R . . . .
C26 C 0.2854(2) 0.6549(7) 0.5125(4) 0.047(2) Uani 1 1 d . . . . .
C27 C 0.31122(19) 0.6527(6) 0.5752(4) 0.044(2) Uani 1 1 d . . . . .
C28 C 0.36837(19) 0.8310(7) 0.5520(4) 0.044(2) Uani 1 1 d . . . . .
C29 C 0.3518(2) 0.8946(7) 0.5664(4) 0.046(2) Uani 1 1 d . . . . .
H29 H 0.338972 0.867921 0.578768 0.055 Uiso 1 1 calc R . . . .
C30 C 0.3533(2) 0.9962(7) 0.5634(4) 0.053(2) Uani 1 1 d . . . . .
H30 H 0.341362 1.037134 0.571682 0.063 Uiso 1 1 calc R . . . .
C31 C 0.3733(2) 1.0331(7) 0.5474(4) 0.048(2) Uani 1 1 d . . . . .
C32 C 0.3908(2) 0.9750(7) 0.5333(4) 0.051(2) Uani 1 1 d . . . . .
H32 H 0.404047 1.002612 0.522552 0.061 Uiso 1 1 calc R . . . .
C33 C 0.3883(2) 0.8746(7) 0.5357(4) 0.046(2) Uani 1 1 d . . . . .
C34 C 0.4044(2) 0.8017(6) 0.5217(4) 0.044(2) Uani 1 1 d . . . . .
C35 C 0.4380(2) 0.9031(7) 0.4996(4) 0.043(2) Uani 1 1 d . . . . .
C36 C 0.4649(2) 0.9281(7) 0.5566(5) 0.058(3) Uani 1 1 d . . . . .
H36 H 0.473265 0.886665 0.592634 0.070 Uiso 1 1 calc R . . . .
C37 C 0.4784(2) 1.0144(9) 0.5576(5) 0.075(3) Uani 1 1 d . . . . .
H37 H 0.496173 1.031723 0.594718 0.090 Uiso 1 1 calc R . . . .
C38 C 0.4659(3) 1.0766(8) 0.5042(5) 0.070(3) Uani 1 1 d . . . . .
H38 H 0.474963 1.136093 0.506021 0.084 Uiso 1 1 calc R . . . .
C39 C 0.4397(2) 1.0499(8) 0.4478(5) 0.064(3) Uani 1 1 d . . . . .
H39 H 0.431725 1.090672 0.411358 0.077 Uiso 1 1 calc R . . . .
C40 C 0.4254(2) 0.9619(8) 0.4456(5) 0.057(3) Uani 1 1 d . . . . .
H40 H 0.407824 0.943912 0.408230 0.068 Uiso 1 1 calc R . . . .
C41 C 0.4321(2) 0.7175(7) 0.4928(4) 0.048(2) Uani 1 1 d . . . . .
C42 C 0.4506(2) 0.6863(7) 0.4668(4) 0.047(2) Uani 1 1 d . . . . .
C43 C 0.4632(2) 0.7502(8) 0.4414(4) 0.055(3) Uani 1 1 d . . . . .
H43 H 0.461480 0.817718 0.443871 0.066 Uiso 1 1 calc R . . . .
C44 C 0.4781(2) 0.7124(8) 0.4129(4) 0.057(3) Uani 1 1 d . . . . .
H44 H 0.486312 0.754856 0.395875 0.068 Uiso 1 1 calc R . . . .
C45 C 0.4811(2) 0.6109(8) 0.4089(5) 0.060(3) Uani 1 1 d . . . . .
H45 H 0.491242 0.585725 0.389306 0.072 Uiso 1 1 calc R . . . .
C46 C 0.46879(19) 0.5494(8) 0.4345(4) 0.053(3) Uani 1 1 d . . . . .
H46 H 0.470807 0.482013 0.431780 0.063 Uiso 1 1 calc R . . . .
C47 C 0.4541(2) 0.5815(7) 0.4632(4) 0.051(3) Uani 1 1 d . . . . .
C48 C 0.4423(2) 0.5139(7) 0.4943(4) 0.049(2) Uani 1 1 d . . . . .
C49 C 0.4492(2) 0.4137(8) 0.5022(5) 0.058(3) Uani 1 1 d . . . . .
H49 H 0.459001 0.386247 0.482621 0.070 Uiso 1 1 calc R . . . .
C50 C 0.4415(2) 0.3545(8) 0.5392(5) 0.063(3) Uani 1 1 d . . . . .
H50 H 0.446772 0.288557 0.544936 0.075 Uiso 1 1 calc R . . . .
C51 C 0.4263(2) 0.3917(7) 0.5668(4) 0.057(3) Uani 1 1 d . . . . .
H51 H 0.421809 0.351761 0.592179 0.068 Uiso 1 1 calc R . . . .
C52 C 0.41781(19) 0.4878(7) 0.5573(4) 0.047(2) Uani 1 1 d . . . . .
H52 H 0.407077 0.512484 0.575513 0.056 Uiso 1 1 calc R . . . .
C53 C 0.42515(19) 0.5507(6) 0.5197(4) 0.043(2) Uani 1 1 d . . . . .
C54 C 0.4178(2) 0.6529(7) 0.5128(4) 0.050(3) Uani 1 1 d . . . . .
C55 C 0.3362(2) 0.7344(7) 0.4058(4) 0.050(2) Uani 1 1 d . . . . .
H55 H 0.343176 0.797230 0.421144 0.060 Uiso 1 1 calc R . . . .
C56 C 0.3231(2) 0.7135(7) 0.3402(4) 0.051(2) Uani 1 1 d . . . . .
H56 H 0.321017 0.762618 0.310973 0.061 Uiso 1 1 calc R . . . .
C57 C 0.3133(2) 0.6209(8) 0.3180(4) 0.058(3) Uani 1 1 d . . . . .
H57 H 0.304818 0.606603 0.273876 0.069 Uiso 1 1 calc R . . . .
C58 C 0.3160(2) 0.5484(7) 0.3613(4) 0.054(3) Uani 1 1 d . . . . .
H58 H 0.309264 0.484975 0.346795 0.065 Uiso 1 1 calc R . . . .
C59 C 0.3289(2) 0.5725(6) 0.4267(4) 0.043(2) Uani 1 1 d . . . . .
C60 C 0.33388(19) 0.5036(7) 0.4784(4) 0.042(2) Uani 1 1 d . . . . .
C61 C 0.29476(19) 0.3807(7) 0.4125(4) 0.044(2) Uani 1 1 d . . . . .
C62 C 0.3015(2) 0.2990(6) 0.3884(4) 0.046(2) Uani 1 1 d . . . . .
H62 H 0.320150 0.269879 0.411523 0.055 Uiso 1 1 calc R . . . .
C63 C 0.2799(3) 0.2612(8) 0.3291(5) 0.068(3) Uani 1 1 d . . . . .
H63 H 0.284084 0.206682 0.311676 0.081 Uiso 1 1 calc R . . . .
C64 C 0.2521(2) 0.3046(9) 0.2957(4) 0.064(3) Uani 1 1 d . . . . .
H64 H 0.237595 0.279001 0.255784 0.077 Uiso 1 1 calc R . . . .
C65 C 0.2458(2) 0.3860(9) 0.3215(5) 0.068(3) Uani 1 1 d . . . . .
H65 H 0.226955 0.413993 0.299538 0.082 Uiso 1 1 calc R . . . .
C66 C 0.2681(2) 0.4262(8) 0.3809(4) 0.057(3) Uani 1 1 d . . . . .
H66 H 0.264507 0.482476 0.398011 0.068 Uiso 1 1 calc R . . . .
C67 C 0.3295(2) 0.3850(6) 0.5367(4) 0.043(2) Uani 1 1 d . . . . .
C68 C 0.31857(19) 0.3053(6) 0.5577(4) 0.042(2) Uani 1 1 d . . . . .
C69 C 0.2926(2) 0.2498(7) 0.5181(4) 0.050(2) Uani 1 1 d . . . . .
H69 H 0.280889 0.264881 0.474018 0.059 Uiso 1 1 calc R . . . .
C70 C 0.2845(2) 0.1733(7) 0.5440(4) 0.052(2) Uani 1 1 d . . . . .
H70 H 0.267495 0.136958 0.517057 0.062 Uiso 1 1 calc R . . . .
C71 C 0.3013(2) 0.1509(7) 0.6092(5) 0.058(3) Uani 1 1 d . . . . .
H71 H 0.295733 0.099816 0.626555 0.069 Uiso 1 1 calc R . . . .
C72 C 0.3265(2) 0.2045(7) 0.6485(4) 0.053(3) Uani 1 1 d . . . . .
H72 H 0.337629 0.187861 0.692433 0.063 Uiso 1 1 calc R . . . .
C73 C 0.3364(2) 0.2824(7) 0.6264(4) 0.052(3) Uani 1 1 d . . . . .
C74 C 0.3635(2) 0.3373(7) 0.6688(4) 0.048(2) Uani 1 1 d . . . . .
C75 C 0.3825(2) 0.3108(8) 0.7348(4) 0.059(3) Uani 1 1 d . . . . .
H75 H 0.377267 0.259320 0.752514 0.070 Uiso 1 1 calc R . . . .
C76 C 0.4087(2) 0.3602(8) 0.7729(4) 0.060(3) Uani 1 1 d . . . . .
H76 H 0.420880 0.340939 0.816108 0.073 Uiso 1 1 calc R . . . .
C77 C 0.4173(2) 0.4374(7) 0.7493(4) 0.053(3) Uani 1 1 d . . . . .
H77 H 0.435168 0.469677 0.776197 0.064 Uiso 1 1 calc R . . . .
C78 C 0.3993(2) 0.4666(7) 0.6854(4) 0.049(2) Uani 1 1 d . . . . .
H78 H 0.405311 0.518454 0.669516 0.059 Uiso 1 1 calc R . . . .
C79 C 0.3722(2) 0.4206(7) 0.6438(4) 0.044(2) Uani 1 1 d . . . . .
C80 C 0.35297(19) 0.4452(6) 0.5771(4) 0.041(2) Uani 1 1 d . . . . .
P1 P 0.33499(6) 1.0044(2) 0.32053(12) 0.0616(8) Uani 1 1 d . . . . .
F1 F 0.36228(14) 1.0594(5) 0.3233(3) 0.0802(19) Uani 1 1 d . . . . .
F2 F 0.30683(14) 0.9491(5) 0.3189(3) 0.0782(19) Uani 1 1 d . . . . .
F3 F 0.3370(2) 1.0789(7) 0.3762(5) 0.103(3) Uani 0.841(9) 1 d . . P A 1
F4 F 0.31255(19) 1.0793(6) 0.2669(4) 0.091(3) Uani 0.841(9) 1 d . . P A 1
F5 F 0.3315(2) 0.9305(6) 0.2665(4) 0.086(3) Uani 0.841(9) 1 d . . P A 1
F6 F 0.3556(3) 0.9305(7) 0.3774(7) 0.093(4) Uani 0.841(9) 1 d . . P A 1
F3A F 0.3227(13) 1.092(4) 0.333(3) 0.103(3) Uani 0.159(9) 1 d . . P A 2
F4A F 0.3230(10) 1.022(4) 0.244(2) 0.091(3) Uani 0.159(9) 1 d . . P A 2
F5A F 0.3516(13) 0.908(4) 0.304(2) 0.086(3) Uani 0.159(9) 1 d . . P A 2
F6A F 0.358(2) 0.969(5) 0.388(5) 0.093(4) Uani 0.159(9) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N1 2.098(7) . ?
Ir1 N3 2.104(7) . ?
Ir1 N5 2.282(7) . ?
Ir1 N7 2.210(6) . ?
Ir1 C1 2.036(10) . ?
Ir1 C28 2.008(10) . ?
I1 C4 2.123(8) . ?
I2 C31 2.118(9) . ?
N1 C7 1.350(10) . ?
N1 C27 1.390(11) . ?
N2 C7 1.355(11) . ?
N2 C8 1.450(10) . ?
N2 C14 1.388(10) . ?
N3 C34 1.350(11) . ?
N3 C54 1.358(12) . ?
N4 C34 1.362(12) . ?
N4 C35 1.456(11) . ?
N4 C41 1.385(11) . ?
N5 C60 1.362(10) . ?
N5 C80 1.377(10) . ?
N6 C60 1.362(11) . ?
N6 C61 1.439(10) . ?
N6 C67 1.406(10) . ?
N7 C55 1.348(11) . ?
N7 C59 1.329(11) . ?
C1 C2 1.381(13) . ?
C1 C6 1.418(13) . ?
C2 C3 1.355(12) . ?
C3 C4 1.384(13) . ?
C4 C5 1.391(13) . ?
C5 C6 1.381(11) . ?
C6 C7 1.445(12) . ?
C8 C9 1.378(13) . ?
C8 C13 1.380(13) . ?
C9 C10 1.404(11) . ?
C10 C11 1.393(13) . ?
C11 C12 1.349(14) . ?
C12 C13 1.407(12) . ?
C14 C15 1.407(13) . ?
C14 C27 1.389(12) . ?
C15 C16 1.412(12) . ?
C15 C20 1.412(11) . ?
C16 C17 1.366(13) . ?
C17 C18 1.411(13) . ?
C18 C19 1.345(13) . ?
C19 C20 1.392(13) . ?
C20 C21 1.472(12) . ?
C21 C22 1.404(12) . ?
C21 C26 1.431(13) . ?
C22 C23 1.376(14) . ?
C23 C24 1.394(14) . ?
C24 C25 1.383(11) . ?
C25 C26 1.412(13) . ?
C26 C27 1.413(11) . ?
C28 C29 1.388(12) . ?
C28 C33 1.414(13) . ?
C29 C30 1.391(13) . ?
C30 C31 1.378(13) . ?
C31 C32 1.375(13) . ?
C32 C33 1.379(13) . ?
C33 C34 1.447(12) . ?
C35 C36 1.410(12) . ?
C35 C40 1.367(12) . ?
C36 C37 1.365(14) . ?
C37 C38 1.384(14) . ?
C38 C39 1.390(14) . ?
C39 C40 1.400(14) . ?
C41 C42 1.453(13) . ?
C41 C54 1.384(13) . ?
C42 C43 1.402(14) . ?
C42 C47 1.448(13) . ?
C43 C44 1.364(13) . ?
C44 C45 1.402(15) . ?
C45 C46 1.375(14) . ?
C46 C47 1.336(12) . ?
C47 C48 1.498(13) . ?
C48 C49 1.401(13) . ?
C48 C53 1.404(12) . ?
C49 C50 1.395(14) . ?
C50 C51 1.358(14) . ?
C51 C52 1.364(13) . ?
C52 C53 1.425(13) . ?
C53 C54 1.433(13) . ?
C55 C56 1.378(12) . ?
C56 C57 1.363(13) . ?
C57 C58 1.383(13) . ?
C58 C59 1.386(11) . ?
C59 C60 1.461(12) . ?
C61 C62 1.379(12) . ?
C61 C66 1.352(13) . ?
C62 C63 1.380(12) . ?
C63 C64 1.384(15) . ?
C64 C65 1.387(15) . ?
C65 C66 1.406(13) . ?
C67 C68 1.432(12) . ?
C67 C80 1.379(12) . ?
C68 C69 1.412(12) . ?
C68 C73 1.444(11) . ?
C69 C70 1.384(13) . ?
C70 C71 1.373(12) . ?
C71 C72 1.373(13) . ?
C72 C73 1.396(13) . ?
C73 C74 1.459(13) . ?
C74 C75 1.413(11) . ?
C74 C79 1.457(13) . ?
C75 C76 1.371(14) . ?
C76 C77 1.373(14) . ?
C77 C78 1.379(11) . ?
C78 C79 1.395(12) . ?
C79 C80 1.421(11) . ?
P1 F1 1.583(7) . ?
P1 F2 1.636(7) . ?
P1 F3 1.630(9) . ?
P1 F4 1.588(8) . ?
P1 F5 1.570(8) . ?
P1 F6 1.588(14) . ?
P1 F3A 1.45(6) . ?
P1 F4A 1.63(5) . ?
P1 F5A 1.72(5) . ?
P1 F6A 1.52(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ir1 N3 169.7(3) . . ?
N1 Ir1 N5 78.9(3) . . ?
N1 Ir1 N7 107.4(3) . . ?
N3 Ir1 N5 108.9(3) . . ?
N3 Ir1 N7 81.5(3) . . ?
N7 Ir1 N5 75.3(2) . . ?
C1 Ir1 N1 79.7(3) . . ?
C1 Ir1 N3 91.5(4) . . ?
C1 Ir1 N5 105.2(3) . . ?
C1 Ir1 N7 172.7(4) . . ?
C28 Ir1 N1 93.9(3) . . ?
C28 Ir1 N3 79.8(3) . . ?
C28 Ir1 N5 166.6(3) . . ?
C28 Ir1 N7 96.5(3) . . ?
C28 Ir1 C1 84.3(3) . . ?
C7 N1 Ir1 112.5(6) . . ?
C7 N1 C27 107.2(7) . . ?
C27 N1 Ir1 137.6(6) . . ?
C7 N2 C8 121.7(7) . . ?
C7 N2 C14 109.3(7) . . ?
C14 N2 C8 128.9(8) . . ?
C34 N3 Ir1 112.0(6) . . ?
C34 N3 C54 108.0(8) . . ?
C54 N3 Ir1 139.9(7) . . ?
C34 N4 C35 124.1(7) . . ?
C34 N4 C41 107.3(8) . . ?
C41 N4 C35 127.1(8) . . ?
C60 N5 Ir1 109.5(5) . . ?
C60 N5 C80 105.6(7) . . ?
C80 N5 Ir1 139.8(5) . . ?
C60 N6 C61 125.0(7) . . ?
C60 N6 C67 106.4(7) . . ?
C67 N6 C61 128.5(7) . . ?
C55 N7 Ir1 120.2(6) . . ?
C59 N7 Ir1 117.0(6) . . ?
C59 N7 C55 121.6(7) . . ?
C2 C1 Ir1 124.8(7) . . ?
C2 C1 C6 119.8(9) . . ?
C6 C1 Ir1 115.3(7) . . ?
C3 C2 C1 119.8(10) . . ?
C2 C3 C4 120.6(9) . . ?
C3 C4 I1 117.1(7) . . ?
C3 C4 C5 121.6(8) . . ?
C5 C4 I1 121.3(7) . . ?
C6 C5 C4 117.8(9) . . ?
C1 C6 C7 112.9(8) . . ?
C5 C6 C1 120.3(9) . . ?
C5 C6 C7 126.8(9) . . ?
N1 C7 N2 109.2(7) . . ?
N1 C7 C6 118.4(9) . . ?
N2 C7 C6 132.2(8) . . ?
C9 C8 N2 118.7(8) . . ?
C9 C8 C13 122.9(8) . . ?
C13 C8 N2 118.4(9) . . ?
C8 C9 C10 118.5(9) . . ?
C11 C10 C9 119.4(9) . . ?
C12 C11 C10 120.5(9) . . ?
C11 C12 C13 121.8(10) . . ?
C8 C13 C12 116.9(9) . . ?
N2 C14 C15 131.2(8) . . ?
N2 C14 C27 105.4(8) . . ?
C27 C14 C15 123.3(8) . . ?
C14 C15 C16 124.5(8) . . ?
C14 C15 C20 116.7(8) . . ?
C20 C15 C16 118.8(9) . . ?
C17 C16 C15 121.4(9) . . ?
C16 C17 C18 119.5(9) . . ?
C19 C18 C17 118.9(10) . . ?
C18 C19 C20 123.8(9) . . ?
C15 C20 C21 120.8(8) . . ?
C19 C20 C15 117.5(8) . . ?
C19 C20 C21 121.7(8) . . ?
C22 C21 C20 122.5(9) . . ?
C22 C21 C26 117.8(9) . . ?
C26 C21 C20 119.6(8) . . ?
C23 C22 C21 121.7(10) . . ?
C22 C23 C24 120.7(9) . . ?
C25 C24 C23 119.4(9) . . ?
C24 C25 C26 121.1(10) . . ?
C25 C26 C21 119.1(8) . . ?
C25 C26 C27 123.5(9) . . ?
C27 C26 C21 117.2(8) . . ?
N1 C27 C26 129.8(9) . . ?
C14 C27 N1 108.8(7) . . ?
C14 C27 C26 121.2(9) . . ?
C29 C28 Ir1 126.6(7) . . ?
C29 C28 C33 116.5(9) . . ?
C33 C28 Ir1 116.9(7) . . ?
C28 C29 C30 123.3(9) . . ?
C31 C30 C29 116.7(10) . . ?
C30 C31 I2 120.0(8) . . ?
C32 C31 I2 116.6(7) . . ?
C32 C31 C30 123.4(9) . . ?
C31 C32 C33 118.2(10) . . ?
C28 C33 C34 111.8(8) . . ?
C32 C33 C28 121.9(9) . . ?
C32 C33 C34 126.3(10) . . ?
N3 C34 N4 109.3(8) . . ?
N3 C34 C33 119.4(9) . . ?
N4 C34 C33 131.2(9) . . ?
C36 C35 N4 117.7(8) . . ?
C40 C35 N4 120.5(8) . . ?
C40 C35 C36 121.8(9) . . ?
C37 C36 C35 118.6(9) . . ?
C36 C37 C38 120.9(10) . . ?
C37 C38 C39 120.0(10) . . ?
C38 C39 C40 120.2(10) . . ?
C35 C40 C39 118.5(9) . . ?
N4 C41 C42 129.6(9) . . ?
C54 C41 N4 106.8(8) . . ?
C54 C41 C42 123.5(9) . . ?
C43 C42 C41 124.3(9) . . ?
C43 C42 C47 119.1(9) . . ?
C47 C42 C41 116.4(9) . . ?
C44 C43 C42 119.4(10) . . ?
C43 C44 C45 121.4(11) . . ?
C46 C45 C44 118.4(10) . . ?
C47 C46 C45 123.3(11) . . ?
C42 C47 C48 118.8(9) . . ?
C46 C47 C42 118.5(10) . . ?
C46 C47 C48 122.6(9) . . ?
C49 C48 C47 121.6(9) . . ?
C49 C48 C53 117.8(9) . . ?
C53 C48 C47 120.5(9) . . ?
C50 C49 C48 120.8(10) . . ?
C51 C50 C49 121.0(10) . . ?
C50 C51 C52 120.0(10) . . ?
C51 C52 C53 120.8(9) . . ?
C48 C53 C52 119.4(8) . . ?
C48 C53 C54 119.3(9) . . ?
C52 C53 C54 121.1(9) . . ?
N3 C54 C41 108.2(9) . . ?
N3 C54 C53 131.7(9) . . ?
C41 C54 C53 120.0(9) . . ?
N7 C55 C56 119.4(9) . . ?
C57 C56 C55 120.0(9) . . ?
C56 C57 C58 120.0(8) . . ?
C57 C58 C59 118.3(9) . . ?
N7 C59 C58 120.8(8) . . ?
N7 C59 C60 114.5(7) . . ?
C58 C59 C60 124.7(8) . . ?
N5 C60 N6 111.3(7) . . ?
N5 C60 C59 120.9(8) . . ?
N6 C60 C59 127.6(7) . . ?
C62 C61 N6 118.0(8) . . ?
C66 C61 N6 118.6(8) . . ?
C66 C61 C62 123.3(8) . . ?
C61 C62 C63 118.6(9) . . ?
C62 C63 C64 120.0(10) . . ?
C63 C64 C65 120.2(9) . . ?
C64 C65 C66 119.8(10) . . ?
C61 C66 C65 118.1(10) . . ?
N6 C67 C68 128.1(8) . . ?
C80 C67 N6 106.4(8) . . ?
C80 C67 C68 125.4(8) . . ?
C67 C68 C73 114.7(8) . . ?
C69 C68 C67 126.2(8) . . ?
C69 C68 C73 119.1(9) . . ?
C70 C69 C68 121.0(8) . . ?
C71 C70 C69 120.4(9) . . ?
C70 C71 C72 119.4(9) . . ?
C71 C72 C73 124.0(9) . . ?
C68 C73 C74 120.7(9) . . ?
C72 C73 C68 116.2(8) . . ?
C72 C73 C74 123.1(8) . . ?
C75 C74 C73 121.5(9) . . ?
C75 C74 C79 117.7(9) . . ?
C79 C74 C73 120.8(8) . . ?
C76 C75 C74 120.6(10) . . ?
C75 C76 C77 122.0(9) . . ?
C76 C77 C78 119.3(9) . . ?
C77 C78 C79 122.0(9) . . ?
C78 C79 C74 118.3(8) . . ?
C78 C79 C80 124.8(8) . . ?
C80 C79 C74 116.7(8) . . ?
N5 C80 C67 110.0(7) . . ?
N5 C80 C79 129.2(8) . . ?
C67 C80 C79 120.7(8) . . ?
F1 P1 F2 178.8(4) . . ?
F1 P1 F3 89.3(5) . . ?
F1 P1 F4 90.5(4) . . ?
F1 P1 F6 93.4(6) . . ?
F1 P1 F4A 78.4(17) . . ?
F1 P1 F5A 79.9(17) . . ?
F2 P1 F5A 101.1(17) . . ?
F3 P1 F2 89.5(4) . . ?
F4 P1 F2 89.5(4) . . ?
F4 P1 F3 88.2(5) . . ?
F4 P1 F6 174.6(8) . . ?
F5 P1 F1 93.7(4) . . ?
F5 P1 F2 87.5(4) . . ?
F5 P1 F3 177.0(5) . . ?
F5 P1 F4 91.3(5) . . ?
F5 P1 F6 92.1(6) . . ?
F6 P1 F2 86.6(6) . . ?
F6 P1 F3 88.1(6) . . ?
F3A P1 F1 95(2) . . ?
F3A P1 F2 84(2) . . ?
F3A P1 F4A 99(3) . . ?
F3A P1 F5A 175(3) . . ?
F3A P1 F6A 104(4) . . ?
F4A P1 F2 102.5(17) . . ?
F4A P1 F5A 79(2) . . ?
F6A P1 F1 84(4) . . ?
F6A P1 F2 95(4) . . ?
F6A P1 F4A 153(5) . . ?
F6A P1 F5A 77(4) . . ?

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 N1 C7 N2 -163.5(6) . . . . ?
Ir1 N1 C7 C6 12.1(10) . . . . ?
Ir1 N1 C27 C14 157.3(7) . . . . ?
Ir1 N1 C27 C26 -28.7(15) . . . . ?
Ir1 N3 C34 N4 -175.9(5) . . . . ?
Ir1 N3 C34 C33 1.1(10) . . . . ?
Ir1 N3 C54 C41 174.9(7) . . . . ?
Ir1 N3 C54 C53 -9.9(15) . . . . ?
Ir1 N5 C60 N6 -157.0(6) . . . . ?
Ir1 N5 C60 C59 17.8(10) . . . . ?
Ir1 N5 C80 C67 145.6(7) . . . . ?
Ir1 N5 C80 C79 -39.0(15) . . . . ?
Ir1 N7 C55 C56 167.0(7) . . . . ?
Ir1 N7 C59 C58 -166.6(7) . . . . ?
Ir1 N7 C59 C60 11.5(11) . . . . ?
Ir1 C1 C2 C3 -179.7(7) . . . . ?
Ir1 C1 C6 C5 -179.4(7) . . . . ?
Ir1 C1 C6 C7 2.4(10) . . . . ?
Ir1 C28 C29 C30 -179.3(7) . . . . ?
Ir1 C28 C33 C32 -179.5(7) . . . . ?
Ir1 C28 C33 C34 1.2(9) . . . . ?
I1 C4 C5 C6 178.9(7) . . . . ?
I2 C31 C32 C33 178.7(6) . . . . ?
N2 C8 C9 C10 -175.6(9) . . . . ?
N2 C8 C13 C12 176.8(8) . . . . ?
N2 C14 C15 C16 5.3(17) . . . . ?
N2 C14 C15 C20 -176.6(9) . . . . ?
N2 C14 C27 N1 1.6(10) . . . . ?
N2 C14 C27 C26 -173.0(8) . . . . ?
N4 C35 C36 C37 -179.4(9) . . . . ?
N4 C35 C40 C39 179.6(9) . . . . ?
N4 C41 C42 C43 -2.1(14) . . . . ?
N4 C41 C42 C47 -177.3(8) . . . . ?
N4 C41 C54 N3 4.4(9) . . . . ?
N4 C41 C54 C53 -171.4(7) . . . . ?
N6 C61 C62 C63 -177.5(8) . . . . ?
N6 C61 C66 C65 179.3(9) . . . . ?
N6 C67 C68 C69 -3.1(15) . . . . ?
N6 C67 C68 C73 177.2(9) . . . . ?
N6 C67 C80 N5 4.4(10) . . . . ?
N6 C67 C80 C79 -171.5(8) . . . . ?
N7 C55 C56 C57 -1.0(15) . . . . ?
N7 C59 C60 N5 -20.5(13) . . . . ?
N7 C59 C60 N6 153.4(9) . . . . ?
C1 C2 C3 C4 0.4(15) . . . . ?
C1 C6 C7 N1 -9.8(12) . . . . ?
C1 C6 C7 N2 164.6(9) . . . . ?
C2 C1 C6 C5 1.8(13) . . . . ?
C2 C1 C6 C7 -176.4(8) . . . . ?
C2 C3 C4 I1 -178.3(7) . . . . ?
C2 C3 C4 C5 -0.5(15) . . . . ?
C3 C4 C5 C6 1.2(15) . . . . ?
C4 C5 C6 C1 -1.8(13) . . . . ?
C4 C5 C6 C7 176.1(9) . . . . ?
C5 C6 C7 N1 172.1(9) . . . . ?
C5 C6 C7 N2 -13.5(16) . . . . ?
C6 C1 C2 C3 -1.0(14) . . . . ?
C7 N1 C27 C14 -1.8(10) . . . . ?
C7 N1 C27 C26 172.2(9) . . . . ?
C7 N2 C8 C9 90.7(12) . . . . ?
C7 N2 C8 C13 -86.9(11) . . . . ?
C7 N2 C14 C15 174.7(10) . . . . ?
C7 N2 C14 C27 -0.8(10) . . . . ?
C8 N2 C7 N1 177.0(8) . . . . ?
C8 N2 C7 C6 2.2(15) . . . . ?
C8 N2 C14 C15 -2.4(17) . . . . ?
C8 N2 C14 C27 -177.9(9) . . . . ?
C8 C9 C10 C11 -1.7(15) . . . . ?
C9 C8 C13 C12 -0.8(15) . . . . ?
C9 C10 C11 C12 0.2(15) . . . . ?
C10 C11 C12 C13 1.1(16) . . . . ?
C11 C12 C13 C8 -0.8(15) . . . . ?
C13 C8 C9 C10 2.0(15) . . . . ?
C14 N2 C7 N1 -0.3(10) . . . . ?
C14 N2 C7 C6 -175.1(9) . . . . ?
C14 N2 C8 C9 -92.5(12) . . . . ?
C14 N2 C8 C13 89.9(12) . . . . ?
C14 C15 C16 C17 -178.7(10) . . . . ?
C14 C15 C20 C19 177.7(9) . . . . ?
C14 C15 C20 C21 -4.8(14) . . . . ?
C15 C14 C27 N1 -174.4(8) . . . . ?
C15 C14 C27 C26 11.0(14) . . . . ?
C15 C16 C17 C18 -0.9(16) . . . . ?
C15 C20 C21 C22 -172.1(9) . . . . ?
C15 C20 C21 C26 2.6(14) . . . . ?
C16 C15 C20 C19 -4.2(14) . . . . ?
C16 C15 C20 C21 173.4(9) . . . . ?
C16 C17 C18 C19 -0.6(17) . . . . ?
C17 C18 C19 C20 -0.5(17) . . . . ?
C18 C19 C20 C15 2.9(16) . . . . ?
C18 C19 C20 C21 -174.6(10) . . . . ?
C19 C20 C21 C22 5.4(15) . . . . ?
C19 C20 C21 C26 180.0(9) . . . . ?
C20 C15 C16 C17 3.3(15) . . . . ?
C20 C21 C22 C23 173.0(9) . . . . ?
C20 C21 C26 C25 -169.5(8) . . . . ?
C20 C21 C26 C27 6.1(13) . . . . ?
C21 C22 C23 C24 -2.0(16) . . . . ?
C21 C26 C27 N1 173.9(9) . . . . ?
C21 C26 C27 C14 -12.8(13) . . . . ?
C22 C21 C26 C25 5.4(14) . . . . ?
C22 C21 C26 C27 -179.0(8) . . . . ?
C22 C23 C24 C25 1.8(15) . . . . ?
C23 C24 C25 C26 2.1(14) . . . . ?
C24 C25 C26 C21 -5.7(14) . . . . ?
C24 C25 C26 C27 179.0(9) . . . . ?
C25 C26 C27 N1 -10.7(15) . . . . ?
C25 C26 C27 C14 162.6(9) . . . . ?
C26 C21 C22 C23 -1.7(15) . . . . ?
C27 N1 C7 N2 1.3(10) . . . . ?
C27 N1 C7 C6 176.9(8) . . . . ?
C27 C14 C15 C16 -179.9(9) . . . . ?
C27 C14 C15 C20 -1.8(14) . . . . ?
C28 C29 C30 C31 -2.5(14) . . . . ?
C28 C33 C34 N3 -1.5(11) . . . . ?
C28 C33 C34 N4 174.7(8) . . . . ?
C29 C28 C33 C32 -0.8(12) . . . . ?
C29 C28 C33 C34 179.9(7) . . . . ?
C29 C30 C31 I2 -177.5(6) . . . . ?
C29 C30 C31 C32 1.5(13) . . . . ?
C30 C31 C32 C33 -0.3(13) . . . . ?
C31 C32 C33 C28 0.0(13) . . . . ?
C31 C32 C33 C34 179.1(8) . . . . ?
C32 C33 C34 N3 179.3(8) . . . . ?
C32 C33 C34 N4 -4.5(15) . . . . ?
C33 C28 C29 C30 2.2(13) . . . . ?
C34 N3 C54 C41 -5.5(9) . . . . ?
C34 N3 C54 C53 169.6(9) . . . . ?
C34 N4 C35 C36 87.4(11) . . . . ?
C34 N4 C35 C40 -93.1(11) . . . . ?
C34 N4 C41 C42 175.3(8) . . . . ?
C34 N4 C41 C54 -1.7(9) . . . . ?
C35 N4 C34 N3 -168.6(7) . . . . ?
C35 N4 C34 C33 15.0(13) . . . . ?
C35 N4 C41 C42 -18.3(14) . . . . ?
C35 N4 C41 C54 164.7(8) . . . . ?
C35 C36 C37 C38 0.4(18) . . . . ?
C36 C35 C40 C39 -0.8(15) . . . . ?
C36 C37 C38 C39 -2.0(19) . . . . ?
C37 C38 C39 C40 2.2(18) . . . . ?
C38 C39 C40 C35 -0.8(16) . . . . ?
C40 C35 C36 C37 1.1(16) . . . . ?
C41 N4 C34 N3 -1.6(9) . . . . ?
C41 N4 C34 C33 -178.1(9) . . . . ?
C41 N4 C35 C36 -76.9(12) . . . . ?
C41 N4 C35 C40 102.7(11) . . . . ?
C41 C42 C43 C44 -174.1(8) . . . . ?
C41 C42 C47 C46 174.4(8) . . . . ?
C41 C42 C47 C48 -8.5(12) . . . . ?
C42 C41 C54 N3 -172.8(7) . . . . ?
C42 C41 C54 C53 11.4(13) . . . . ?
C42 C43 C44 C45 -0.3(14) . . . . ?
C42 C47 C48 C49 -169.1(9) . . . . ?
C42 C47 C48 C53 7.5(13) . . . . ?
C43 C42 C47 C46 -1.1(13) . . . . ?
C43 C42 C47 C48 176.0(8) . . . . ?
C43 C44 C45 C46 -0.1(14) . . . . ?
C44 C45 C46 C47 -0.1(14) . . . . ?
C45 C46 C47 C42 0.7(14) . . . . ?
C45 C46 C47 C48 -176.3(8) . . . . ?
C46 C47 C48 C49 7.9(14) . . . . ?
C46 C47 C48 C53 -175.5(8) . . . . ?
C47 C42 C43 C44 0.9(13) . . . . ?
C47 C48 C49 C50 171.1(9) . . . . ?
C47 C48 C53 C52 -171.1(8) . . . . ?
C47 C48 C53 C54 3.0(12) . . . . ?
C48 C49 C50 C51 2.0(16) . . . . ?
C48 C53 C54 N3 173.0(8) . . . . ?
C48 C53 C54 C41 -12.3(12) . . . . ?
C49 C48 C53 C52 5.7(13) . . . . ?
C49 C48 C53 C54 179.7(8) . . . . ?
C49 C50 C51 C52 1.6(15) . . . . ?
C50 C51 C52 C53 -1.4(14) . . . . ?
C51 C52 C53 C48 -2.3(13) . . . . ?
C51 C52 C53 C54 -176.2(8) . . . . ?
C52 C53 C54 N3 -13.0(14) . . . . ?
C52 C53 C54 C41 161.6(8) . . . . ?
C53 C48 C49 C50 -5.6(14) . . . . ?
C54 N3 C34 N4 4.4(9) . . . . ?
C54 N3 C34 C33 -178.6(7) . . . . ?
C54 C41 C42 C43 174.5(8) . . . . ?
C54 C41 C42 C47 -0.7(12) . . . . ?
C55 N7 C59 C58 0.8(15) . . . . ?
C55 N7 C59 C60 178.9(8) . . . . ?
C55 C56 C57 C58 1.1(16) . . . . ?
C56 C57 C58 C59 -0.3(16) . . . . ?
C57 C58 C59 N7 -0.6(15) . . . . ?
C57 C58 C59 C60 -178.5(9) . . . . ?
C58 C59 C60 N5 157.4(9) . . . . ?
C58 C59 C60 N6 -28.6(15) . . . . ?
C59 N7 C55 C56 0.0(15) . . . . ?
C60 N5 C80 C67 -4.6(10) . . . . ?
C60 N5 C80 C79 170.8(9) . . . . ?
C60 N6 C61 C62 102.5(10) . . . . ?
C60 N6 C61 C66 -74.9(12) . . . . ?
C60 N6 C67 C68 173.9(9) . . . . ?
C60 N6 C67 C80 -2.4(9) . . . . ?
C61 N6 C60 N5 -177.4(8) . . . . ?
C61 N6 C60 C59 8.3(15) . . . . ?
C61 N6 C67 C68 -9.3(15) . . . . ?
C61 N6 C67 C80 174.4(9) . . . . ?
C61 C62 C63 C64 -0.9(15) . . . . ?
C62 C61 C66 C65 2.0(15) . . . . ?
C62 C63 C64 C65 0.1(17) . . . . ?
C63 C64 C65 C66 1.8(17) . . . . ?
C64 C65 C66 C61 -2.8(16) . . . . ?
C66 C61 C62 C63 -0.2(15) . . . . ?
C67 N6 C60 N5 -0.4(10) . . . . ?
C67 N6 C60 C59 -174.8(9) . . . . ?
C67 N6 C61 C62 -73.8(12) . . . . ?
C67 N6 C61 C66 108.8(11) . . . . ?
C67 C68 C69 C70 179.3(9) . . . . ?
C67 C68 C73 C72 -179.5(9) . . . . ?
C67 C68 C73 C74 -1.1(13) . . . . ?
C68 C67 C80 N5 -172.0(8) . . . . ?
C68 C67 C80 C79 12.1(14) . . . . ?
C68 C69 C70 C71 0.9(15) . . . . ?
C68 C73 C74 C75 -174.7(9) . . . . ?
C68 C73 C74 C79 4.2(14) . . . . ?
C69 C68 C73 C72 0.8(13) . . . . ?
C69 C68 C73 C74 179.2(9) . . . . ?
C69 C70 C71 C72 -0.5(16) . . . . ?
C70 C71 C72 C73 0.3(17) . . . . ?
C71 C72 C73 C68 -0.4(15) . . . . ?
C71 C72 C73 C74 -178.8(10) . . . . ?
C72 C73 C74 C75 3.6(15) . . . . ?
C72 C73 C74 C79 -177.5(9) . . . . ?
C73 C68 C69 C70 -1.1(14) . . . . ?
C73 C74 C75 C76 176.8(10) . . . . ?
C73 C74 C79 C78 -176.2(9) . . . . ?
C73 C74 C79 C80 0.3(13) . . . . ?
C74 C75 C76 C77 0.7(17) . . . . ?
C74 C79 C80 N5 177.0(9) . . . . ?
C74 C79 C80 C67 -8.0(13) . . . . ?
C75 C74 C79 C78 2.7(13) . . . . ?
C75 C74 C79 C80 179.2(8) . . . . ?
C75 C76 C77 C78 0.1(16) . . . . ?
C76 C77 C78 C79 0.6(15) . . . . ?
C77 C78 C79 C74 -2.0(14) . . . . ?
C77 C78 C79 C80 -178.2(9) . . . . ?
C78 C79 C80 N5 -6.8(15) . . . . ?
C78 C79 C80 C67 168.2(9) . . . . ?
C79 C74 C75 C76 -2.1(15) . . . . ?
C80 N5 C60 N6 3.0(10) . . . . ?
C80 N5 C60 C59 177.9(8) . . . . ?
C80 C67 C68 C69 172.6(9) . . . . ?
C80 C67 C68 C73 -7.1(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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.604
_oxdiff_exptl_absorpt_empirical_full_min 0.705

# start Validation Reply Form
_vrf_PLAT973_Compound_5_ir2_sq   
;
PROBLEM: Check Calcd Positive Resid. Density on       Ir1       1.79 eA-3  
RESPONSE: Due to the low quality of the crystal.
;
_vrf_PLAT990_Compound_5_ir2_sq   
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...          ! Note  
RESPONSE: This procedure has been done using cif/fcf.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_Compound_2_2103-7093-7020_sai_ir3
_database_code_depnum_ccdc_archive 'CCDC 1964886'
loop_
_audit_author_name
_audit_author_address
'Vladislav V. Gurzhiy'
;St Petersburg State University
Russia
;
_audit_update_record             
;
2019-11-10 deposited with the CCDC.	2020-04-14 downloaded from the CCDC.
;
_audit_creation_date             2019-11-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C52 H33 Ir N5 S2, 2.13(C4 H10 O), 0.75(C H2 Cl2), F6 P'
_chemical_formula_sum            'C61.25 H55.75 Cl1.50 F6 Ir N5 O2.12 P S2'
_chemical_formula_weight         1350.32
_chemical_absolute_configuration ?
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cl Cl 0.3639 0.7018 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'

_cell_length_a                   35.6730(5)
_cell_length_b                   33.4826(5)
_cell_length_c                   19.7402(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     23578.1(6)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    60215
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.0480
_cell_measurement_theta_min      4.4970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.489
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'translucent orange'
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             10860
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            117136
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.995
_diffrn_reflns_theta_min         2.879
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3829
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -101.00 -60.00   1.00    3.00    --  -40.38 -38.00  60.00   41
  2  ω   -108.00 -14.00   1.00    3.00    --  -40.38 -38.00 150.00   94
  3  ω   -129.00 -36.00   1.00    3.00    --  -40.38-178.00-120.00   93
  4  ω     29.00 107.00   1.00    9.00    --  113.00 -95.00  30.00   78
  5  ω     60.00 133.00   1.00    9.00    --  113.00 -77.00 150.00   73
  6  ω     62.00 141.00   1.00    9.00    --  113.00 -45.00 150.00   79
  7  ω     97.00 126.00   1.00    9.00    --  113.00  61.00  90.00   29
  8  ω    130.00 176.00   1.00    9.00    --  113.00  61.00  90.00   46
  9  ω    106.00 143.00   1.00    9.00    --  113.00  61.00 120.00   37
 10  ω     91.00 137.00   1.00    9.00    --  113.00 178.00  30.00   46
 11  ω     97.00 123.00   1.00    3.00    --   40.38 178.00 -60.00   26
 12  ω    101.00 162.00   1.00    9.00    --  113.00  45.00-150.00   61
 13  ω     42.00 140.00   1.00    9.00    --  113.00 -45.00   0.00   98
 14  ω     37.00  81.00   1.00    9.00    --  113.00-112.00-180.00   44
 15  ω    -62.00  28.00   1.00    3.00    --  -40.38  38.00 -30.00   90
 16  ω    -39.00   3.00   1.00    3.00    --  -40.38  38.00 120.00   42
 17  ω    -14.00  65.00   1.00    3.00    --   40.38 -38.00 150.00   79
 18  ω     43.00  76.00   1.00    3.00    --   40.38  38.00  60.00   33
 19  ω     25.00  51.00   1.00    3.00    --   40.38  57.00-120.00   26
 20  ω    108.00 177.00   1.00    9.00    --  113.00 112.00 120.00   69
 21  ω     38.00  64.00   1.00    9.00    --  113.00 -95.00 -90.00   26
 22  ω     38.00 103.00   1.00    9.00    --  113.00-112.00   0.00   65
 23  ω    132.00 158.00   1.00    9.00    --  113.00  30.00  90.00   26
 24  ω     89.00 126.00   1.00    9.00    --  113.00  30.00  90.00   37
 25  ω    107.00 168.00   1.00    9.00    --  113.00 -15.00  90.00   61
 26  ω     84.00 109.00   1.00    9.00    --  113.00 -95.00 -90.00   25
 27  ω     88.00 114.00   1.00    9.00    --  113.00-112.00-120.00   26
 28  ω    110.00 136.00   1.00    9.00    --  113.00 178.00 -90.00   26
 29  ω     98.00 137.00   1.00    9.00    --  113.00  45.00  30.00   39
 30  ω     85.00 112.00   1.00    9.00    --  113.00-112.00 150.00   27
 31  ω     89.00 116.00   1.00    9.00    --  113.00  61.00-120.00   27
 32  ω    141.00 167.00   1.00    9.00    --  113.00  61.00-120.00   26
 33  ω     79.00 105.00   1.00    9.00    --  113.00  77.00-120.00   26
 34  ω    107.00 154.00   1.00    9.00    --  113.00 112.00 -30.00   47
 35  ω     88.00 114.00   1.00    9.00    --  113.00-112.00-150.00   26
 36  ω     30.00  87.00   1.00    9.00    --  113.00 -15.00  90.00   57
 37  ω    136.00 161.00   1.00    9.00    --  113.00 112.00 -60.00   25
 38  ω     60.00 129.00   1.00    3.00    --   40.38 178.00-120.00   69
 39  ω     88.00 114.00   1.00    3.00    --   40.38  38.00  90.00   26
 40  ω     41.00  67.00   1.00    3.00    --   40.38  38.00  90.00   26
 41  ω     72.00 112.00   1.00    9.00    --  113.00-112.00 -30.00   40
 42  ω     87.00 113.00   1.00    9.00    --  113.00-112.00  60.00   26
 43  ω    122.00 148.00   1.00    9.00    --  113.00 112.00  90.00   26
 44  ω    130.00 178.00   1.00    9.00    --  113.00  77.00 -30.00   48
 45  ω     60.00  86.00   1.00    9.00    --  113.00 178.00-180.00   26
 46  ω    104.00 130.00   1.00    9.00    --  113.00 112.00 150.00   26
 47  ω     89.00 115.00   1.00    9.00    --  113.00-112.00-120.00   26
 48  ω     63.00 126.00   1.00    9.00    --  113.00 -77.00  30.00   63
 49  ω     98.00 123.00   1.00    9.00    --  113.00-127.00  35.15   25
 50  ω      9.00  35.00   1.00    3.00    --   40.38 -94.00 178.00   26
 51  ω     -3.00  22.00   1.00    3.00    --   36.00  92.00 -27.79   25
 52  ω      0.00  25.00   1.00    3.00    --   40.00  93.00 176.45   25
 53  ω    -93.00 -19.00   1.00    3.00    --  -40.38 -38.00-120.00   74
 54  ω   -114.00 -11.00   1.00    3.00    --  -40.38 -57.00 -30.00  103
 55  ω     12.00  37.00   1.00    3.00    --   48.00  84.00  88.76   25
 56  ω     18.00  43.00   1.00    3.00    --   52.00  80.00 -76.41   25
 57  ω     17.00  42.00   1.00    3.00    --   52.00  81.00 -12.04   25
 58  ω     18.00  43.00   1.00    3.00    --   52.00  80.00-121.18   25
 59  ω     18.00  43.00   1.00    3.00    --   52.00  80.00 172.25   25
 60  ω     22.00  47.00   1.00    3.00    --   56.00  78.00  12.56   25
 61  ω     30.00  56.00   1.00    3.00    --   64.00  77.00  39.10   26
 62  ω     31.00  57.00   1.00    3.00    --   64.00  76.00-119.68   26
 63  ω     91.00 127.00   1.00    3.00    --   64.00  77.00 -61.94   36
 64  ω    117.00 142.00   1.00    3.00    --   64.00  76.00-119.68   25
 65  ω     31.00  56.00   1.00    3.00    --   64.00  77.00 -61.94   25
 66  ω     34.00  60.00   1.00    3.00    --   68.00  77.00  78.84   26
 67  ω     35.00  62.00   1.00    3.00    --   68.00  76.00 -38.23   27
 68  ω     39.00  65.00   1.00    3.00    --   72.00  76.00  96.08   26
 69  ω    101.00 138.00   1.00    3.00    --   72.00  77.00 178.62   37
 70  ω     39.00  65.00   1.00    3.00    --   72.00  75.00 123.85   26
 71  ω     38.00  64.00   1.00    3.00    --   72.00  77.00 178.62   26
 72  ω     39.00  65.00   1.00    3.00    --   72.00  76.00 155.01   26
 73  ω     39.00  66.00   1.00    3.00    --   72.00  76.00  -3.83   27
 74  ω     40.00  65.00   1.00    3.00    --   72.00  72.00 -91.20   25
 75  ω     47.00  73.00   1.00    9.00    --   80.00  72.00 -30.29   26
 76  ω     46.00  72.00   1.00    9.00    --   80.00  77.00   4.64   26
 77  ω     47.00  74.00   1.00    9.00    --   80.00  74.00 -94.10   27
 78  ω     47.00  73.00   1.00    9.00    --   80.00  73.00  38.12   26
 79  ω     49.00  74.00   1.00    9.00    --   80.00  69.00-136.93   25
 80  ω     52.00  78.00   1.00    9.00    --   84.00  71.00-165.95   26
 81  ω     51.00  76.00   1.00    9.00    --   84.00  77.00  99.55   25
 82  ω     52.00  78.00   1.00    9.00    --   84.00  71.00 138.41   26
 83  ω     51.00  78.00   1.00    9.00    --   84.00  77.00 -88.29   27
 84  ω     57.00  82.00   1.00    9.00    --   88.00  68.00  59.66   25
 85  ω     60.00  86.00   1.00    9.00    --   92.00  70.00-125.11   26
 86  ω     58.00  84.00   1.00    9.00    --   92.00  77.00 -72.66   26
 87  ω     59.00  85.00   1.00    9.00    --   92.00  72.00 149.73   26
 88  ω     66.00 119.00   1.00    9.00    --   96.00  59.00-144.90   53
 89  ω     65.00  91.00   1.00    9.00    --   96.00  63.00  84.28   26
 90  ω     62.00  88.00   1.00    9.00    --   96.00  77.00  15.31   26
 91  ω     65.00  90.00   1.00    9.00    --   96.00  63.00 -28.33   25
 92  ω     65.00  93.00   1.00    9.00    --   96.00  67.00 109.11   28
 93  ω     64.00  90.00   1.00    9.00    --   96.00  71.00  -7.20   26
 94  ω     69.00  96.00   1.00    9.00    --  100.00  65.00 -99.88   27
 95  ω     67.00 158.00   1.00    9.00    --  100.00  76.00-153.83   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0240417000
_diffrn_orient_matrix_UB_12      -0.0380180500
_diffrn_orient_matrix_UB_13      -0.0081742500
_diffrn_orient_matrix_UB_21      -0.0320862000
_diffrn_orient_matrix_UB_22      0.0199878000
_diffrn_orient_matrix_UB_23      0.0395886000
_diffrn_orient_matrix_UB_31      -0.0159791000
_diffrn_orient_matrix_UB_32      0.0164898500
_diffrn_orient_matrix_UB_33      -0.0668224500
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.926
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                10878
_reflns_number_total             11113
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.42
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.012
_refine_diff_density_min         -1.569
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.035(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         11113
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0610
_refine_ls_restrained_S_all      1.067
_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)+(0.1330P)²+143.1760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.1590
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.035(12)
 -0.035(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 O3-C62
 1.5 with sigma of 0.02
 C62-C62_$1
 2.3 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C57) = Uanis(C60)
Uanis(C63) = Uanis(C62) = Uanis(O3)
5. Others
 Fixed Sof: Cl1(0.75) Cl2(0.75) C61(0.75) H61A(0.75) H61B(0.75) O3(0.125)
 C62(0.25) H62A(0.25) H62B(0.25) C63(0.25) H63A(0.25) H63B(0.25) H63C(0.25)
6.a Everything fixed:
 H62A, H62B, H63A, H63B, H63C
6.b Secondary CH2 refined with riding coordinates:
 C58(H58A,H58B), C59(H59A,H59B), C54(H54A,H54B), C55(H55A,H55B), C61(H61A,H61B)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17), C21(H21), C22(H22), C23(H23), C24(H24), C27(H27),
  C28(H28), C29(H29), C30(H30), C34(H34), C35(H35), C36(H36), C37(H37),
 C38(H38), C41(H41), C42(H42), C43(H43), C44(H44), C47(H47), C48(H48), C49(H49),
  C50(H50)
6.d Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C60(H60A,H60B,H60C), C53(H53A,H53B,H53C), C56(H56A,H56B,
 H56C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir -0.26206(2) -0.57482(2) -1.49501(2) 0.01607(15) Uani 1 1 d . . . . .
S1 S -0.28049(8) -0.45911(8) -1.60572(13) 0.0276(5) Uani 1 1 d . . . . .
S2 S -0.32642(7) -0.65513(8) -1.63681(13) 0.0261(5) Uani 1 1 d . . . . .
N1 N -0.2158(2) -0.5474(2) -1.5347(4) 0.0186(16) Uani 1 1 d . . . . .
N2 N -0.3108(2) -0.6005(3) -1.4585(4) 0.0205(17) Uani 1 1 d . . . . .
N3 N -0.2474(2) -0.5456(3) -1.4019(4) 0.0209(17) Uani 1 1 d . . . . .
N4 N -0.2311(2) -0.6207(2) -1.4384(4) 0.0167(16) Uani 1 1 d . . . . .
N5 N -0.2188(2) -0.6426(3) -1.3339(4) 0.0195(16) Uani 1 1 d . . . . .
C1 C -0.1803(3) -0.5614(3) -1.5297(6) 0.025(2) Uani 1 1 d . . . . .
H1 H -0.176043 -0.585436 -1.507394 0.030 Uiso 1 1 calc R . . . .
C2 C -0.1501(3) -0.5408(4) -1.5569(7) 0.035(3) Uani 1 1 d . . . . .
H2 H -0.125980 -0.550998 -1.553161 0.042 Uiso 1 1 calc R . . . .
C3 C -0.1565(4) -0.5048(4) -1.5898(7) 0.038(3) Uani 1 1 d . . . . .
H3 H -0.136602 -0.490982 -1.609257 0.045 Uiso 1 1 calc R . . . .
C4 C -0.1923(4) -0.4896(4) -1.5935(6) 0.033(3) Uani 1 1 d . . . . .
H4 H -0.196724 -0.465060 -1.613941 0.040 Uiso 1 1 calc R . . . .
C5 C -0.2219(3) -0.5117(3) -1.5661(6) 0.023(2) Uani 1 1 d . . . . .
C6 C -0.2612(3) -0.5016(4) -1.5680(6) 0.024(2) Uani 1 1 d . . . . .
C7 C -0.3252(4) -0.4761(4) -1.5858(5) 0.029(2) Uani 1 1 d . . . . .
C8 C -0.3584(4) -0.4572(4) -1.6024(6) 0.036(3) Uani 1 1 d . . . . .
H8 H -0.358176 -0.433235 -1.626191 0.043 Uiso 1 1 calc R . . . .
C9 C -0.3918(4) -0.4744(5) -1.5832(7) 0.043(3) Uani 1 1 d . . . . .
H9 H -0.414265 -0.462248 -1.595430 0.052 Uiso 1 1 calc R . . . .
C10 C -0.3925(3) -0.5096(4) -1.5459(7) 0.039(3) Uani 1 1 d . . . . .
H10 H -0.415272 -0.520527 -1.532233 0.046 Uiso 1 1 calc R . . . .
C11 C -0.3590(3) -0.5283(4) -1.5292(6) 0.030(2) Uani 1 1 d . . . . .
H11 H -0.359549 -0.551837 -1.504141 0.036 Uiso 1 1 calc R . . . .
C12 C -0.3249(3) -0.5127(3) -1.5491(5) 0.025(2) Uani 1 1 d . . . . .
C13 C -0.2866(3) -0.5272(3) -1.5387(5) 0.0185(19) Uani 1 1 d . . . . .
C14 C -0.3257(3) -0.5939(3) -1.3976(5) 0.023(2) Uani 1 1 d . . . . .
H14 H -0.312052 -0.578895 -1.366457 0.027 Uiso 1 1 calc R . . . .
C15 C -0.3606(3) -0.6084(4) -1.3785(6) 0.029(2) Uani 1 1 d . . . . .
H15 H -0.370661 -0.602749 -1.336048 0.034 Uiso 1 1 calc R . . . .
C16 C -0.3801(3) -0.6318(3) -1.4256(6) 0.029(2) Uani 1 1 d . . . . .
H16 H -0.403735 -0.641767 -1.414751 0.034 Uiso 1 1 calc R . . . .
C17 C -0.3649(3) -0.6400(3) -1.4863(6) 0.026(2) Uani 1 1 d . . . . .
H17 H -0.377699 -0.656060 -1.517102 0.031 Uiso 1 1 calc R . . . .
C18 C -0.3296(3) -0.6244(3) -1.5032(5) 0.0201(18) Uani 1 1 d . . . . .
C19 C -0.3106(3) -0.6271(3) -1.5673(5) 0.0213(19) Uani 1 1 d . . . . .
C20 C -0.2898(3) -0.6365(3) -1.6844(5) 0.024(2) Uani 1 1 d . . . . .
C21 C -0.2827(3) -0.6460(3) -1.7521(6) 0.031(2) Uani 1 1 d . . . . .
H21 H -0.298413 -0.663359 -1.775589 0.037 Uiso 1 1 calc R . . . .
C22 C -0.2516(4) -0.6290(4) -1.7836(6) 0.035(3) Uani 1 1 d . . . . .
H22 H -0.245705 -0.635991 -1.827912 0.042 Uiso 1 1 calc R . . . .
C23 C -0.2288(3) -0.6012(3) -1.7486(6) 0.028(2) Uani 1 1 d . . . . .
H23 H -0.208587 -0.589472 -1.770693 0.033 Uiso 1 1 calc R . . . .
C24 C -0.2364(3) -0.5913(3) -1.6817(6) 0.023(2) Uani 1 1 d . . . . .
H24 H -0.221405 -0.572848 -1.659320 0.027 Uiso 1 1 calc R . . . .
C25 C -0.2668(3) -0.6093(3) -1.6476(5) 0.020(2) Uani 1 1 d . . . . .
C26 C -0.2789(3) -0.6049(3) -1.5779(5) 0.0195(19) Uani 1 1 d . . . . .
C27 C -0.2498(3) -0.5066(3) -1.3928(5) 0.0218(19) Uani 1 1 d . . . . .
H27 H -0.258315 -0.490846 -1.428437 0.026 Uiso 1 1 calc R . . . .
C28 C -0.2401(3) -0.4881(4) -1.3327(7) 0.031(3) Uani 1 1 d . . . . .
H28 H -0.241941 -0.460513 -1.327872 0.037 Uiso 1 1 calc R . . . .
C29 C -0.2277(4) -0.5118(4) -1.2801(6) 0.032(2) Uani 1 1 d . . . . .
H29 H -0.221861 -0.500366 -1.238522 0.039 Uiso 1 1 calc R . . . .
C30 C -0.2239(3) -0.5526(3) -1.2893(6) 0.028(2) Uani 1 1 d . . . . .
H30 H -0.214991 -0.568747 -1.254503 0.033 Uiso 1 1 calc R . . . .
C31 C -0.2336(3) -0.5689(3) -1.3512(6) 0.021(2) Uani 1 1 d . . . . .
C32 C -0.2284(3) -0.6107(3) -1.3724(5) 0.0180(18) Uani 1 1 d . . . . .
C33 C -0.2140(3) -0.6436(3) -1.2611(5) 0.022(2) Uani 1 1 d . . . . .
C34 C -0.1781(3) -0.6451(3) -1.2348(6) 0.028(2) Uani 1 1 d . . . . .
H34 H -0.157258 -0.644147 -1.262995 0.033 Uiso 1 1 calc R . . . .
C35 C -0.1743(4) -0.6480(4) -1.1646(6) 0.037(3) Uani 1 1 d . . . . .
H35 H -0.150482 -0.649533 -1.145559 0.044 Uiso 1 1 calc R . . . .
C36 C -0.2056(4) -0.6487(4) -1.1232(6) 0.037(3) Uani 1 1 d . . . . .
H36 H -0.202676 -0.651247 -1.076595 0.044 Uiso 1 1 calc R . . . .
C37 C -0.2413(3) -0.6457(4) -1.1506(6) 0.031(3) Uani 1 1 d . . . . .
H37 H -0.262202 -0.645204 -1.122378 0.037 Uiso 1 1 calc R . . . .
C38 C -0.2456(3) -0.6435(3) -1.2210(6) 0.025(2) Uani 1 1 d . . . . .
H38 H -0.269380 -0.642024 -1.240316 0.030 Uiso 1 1 calc R . . . .
C39 C -0.2140(3) -0.6750(3) -1.3782(5) 0.019(2) Uani 1 1 d . . . . .
C40 C -0.2067(3) -0.7161(3) -1.3644(5) 0.0185(18) Uani 1 1 d . . . . .
C41 C -0.2036(3) -0.7331(3) -1.2989(5) 0.022(2) Uani 1 1 d . . . . .
H41 H -0.205345 -0.716627 -1.261071 0.026 Uiso 1 1 calc R . . . .
C42 C -0.1980(3) -0.7736(3) -1.2901(6) 0.026(2) Uani 1 1 d . . . . .
H42 H -0.195953 -0.784261 -1.246713 0.031 Uiso 1 1 calc R . . . .
C43 C -0.1954(3) -0.7984(3) -1.3464(6) 0.024(2) Uani 1 1 d . . . . .
H43 H -0.191965 -0.825778 -1.340812 0.029 Uiso 1 1 calc R . . . .
C44 C -0.1980(3) -0.7824(3) -1.4107(6) 0.024(2) Uani 1 1 d . . . . .
H44 H -0.195723 -0.799387 -1.447761 0.029 Uiso 1 1 calc R . . . .
C45 C -0.2039(3) -0.7416(3) -1.4225(5) 0.021(2) Uani 1 1 d . . . . .
C46 C -0.2067(2) -0.7254(3) -1.4909(6) 0.0198(18) Uani 1 1 d . . . . .
C47 C -0.2010(3) -0.7490(3) -1.5487(6) 0.026(2) Uani 1 1 d . . . . .
H47 H -0.196486 -0.776186 -1.543514 0.031 Uiso 1 1 calc R . . . .
C48 C -0.2019(3) -0.7328(4) -1.6132(6) 0.030(2) Uani 1 1 d . . . . .
H48 H -0.198288 -0.749221 -1.650671 0.036 Uiso 1 1 calc R . . . .
C49 C -0.2082(3) -0.6919(4) -1.6221(5) 0.025(2) Uani 1 1 d . . . . .
H49 H -0.208389 -0.680986 -1.665383 0.030 Uiso 1 1 calc R . . . .
C50 C -0.2140(3) -0.6681(3) -1.5664(6) 0.022(2) Uani 1 1 d . . . . .
H50 H -0.217570 -0.640769 -1.572335 0.026 Uiso 1 1 calc R . . . .
C51 C -0.2147(2) -0.6841(3) -1.5011(6) 0.0173(17) Uani 1 1 d . . . . .
C52 C -0.2209(3) -0.6599(3) -1.4421(5) 0.0193(19) Uani 1 1 d . . . . .
O2 O -0.1443(5) -0.4490(6) -1.3295(8) 0.096(5) Uani 1 1 d . . . . .
C57 C -0.1348(7) -0.5004(7) -1.4067(14) 0.089(5) Uani 1 1 d . . . . .
H57A H -0.160813 -0.507240 -1.411032 0.134 Uiso 1 1 calc GR . . . .
H57B H -0.119673 -0.523471 -1.415685 0.134 Uiso 1 1 calc GR . . . .
H57C H -0.128711 -0.479670 -1.438502 0.134 Uiso 1 1 calc GR . . . .
C58 C -0.1274(7) -0.4859(8) -1.3366(14) 0.086(7) Uani 1 1 d . . . . .
H58A H -0.137544 -0.504578 -1.303826 0.103 Uiso 1 1 calc R . . . .
H58B H -0.100576 -0.483663 -1.329041 0.103 Uiso 1 1 calc R . . . .
C59 C -0.1339(9) -0.4268(8) -1.2678(12) 0.091(8) Uani 1 1 d . . . . .
H59A H -0.106832 -0.426419 -1.262952 0.109 Uiso 1 1 calc R . . . .
H59B H -0.142627 -0.399462 -1.271157 0.109 Uiso 1 1 calc R . . . .
C60 C -0.1502(8) -0.4454(7) -1.2112(13) 0.089(5) Uani 1 1 d . . . . .
H60A H -0.145727 -0.473636 -1.213331 0.134 Uiso 1 1 calc GR . . . .
H60B H -0.176679 -0.440426 -1.211083 0.134 Uiso 1 1 calc GR . . . .
H60C H -0.139250 -0.434786 -1.170583 0.134 Uiso 1 1 calc GR . . . .
O1 O -0.1644(2) -0.5536(3) -1.8540(4) 0.0318(17) Uani 1 1 d . . . . .
C53 C -0.1769(5) -0.6079(6) -1.9266(8) 0.056(4) Uani 1 1 d . . . . .
H53A H -0.177038 -0.616336 -1.973112 0.084 Uiso 1 1 calc GR . . . .
H53B H -0.201196 -0.612271 -1.907133 0.084 Uiso 1 1 calc GR . . . .
H53C H -0.158511 -0.622981 -1.901986 0.084 Uiso 1 1 calc GR . . . .
C54 C -0.1676(4) -0.5653(5) -1.9231(6) 0.040(3) Uani 1 1 d . . . . .
H54A H -0.144128 -0.560293 -1.946437 0.048 Uiso 1 1 calc R . . . .
H54B H -0.187054 -0.549713 -1.945059 0.048 Uiso 1 1 calc R . . . .
C55 C -0.1525(4) -0.5132(4) -1.8473(7) 0.040(3) Uani 1 1 d . . . . .
H55A H -0.169075 -0.495813 -1.872840 0.048 Uiso 1 1 calc R . . . .
H55B H -0.127327 -0.510174 -1.865095 0.048 Uiso 1 1 calc R . . . .
C56 C -0.1533(4) -0.5017(4) -1.7731(9) 0.052(4) Uani 1 1 d . . . . .
H56A H -0.142383 -0.475660 -1.767525 0.077 Uiso 1 1 calc GR . . . .
H56B H -0.139134 -0.520809 -1.747326 0.077 Uiso 1 1 calc GR . . . .
H56C H -0.178707 -0.501313 -1.757285 0.077 Uiso 1 1 calc GR . . . .
Cl1 Cl -0.22941(14) -0.41212(16) -1.4801(3) 0.0492(11) Uani 0.75 1 d . . . A 1
Cl2 Cl -0.1764(2) -0.3517(2) -1.4363(4) 0.084(2) Uani 0.75 1 d . . . A 1
C61 C -0.1831(6) -0.4014(8) -1.4553(13) 0.057(6) Uani 0.75 1 d . . . A 1
H61A H -0.176844 -0.417359 -1.415863 0.069 Uiso 0.75 1 calc R . . A 1
H61B H -0.166134 -0.408965 -1.491549 0.069 Uiso 0.75 1 calc R . . A 1
P1 P -0.10722(7) -0.63149(8) -1.41346(14) 0.0251(6) Uani 1 1 d . . . . .
F1 F -0.1340(2) -0.6517(3) -1.4678(4) 0.060(3) Uani 1 1 d . . . . .
F2 F -0.1422(2) -0.6054(2) -1.3883(4) 0.0428(18) Uani 1 1 d . . . . .
F3 F -0.0963(3) -0.5982(3) -1.4676(5) 0.058(3) Uani 1 1 d . . . . .
F4 F -0.0813(3) -0.6109(4) -1.3591(6) 0.070(3) Uani 1 1 d . . . . .
F5 F -0.0729(2) -0.6578(2) -1.4396(4) 0.0434(18) Uani 1 1 d . . . . .
F6 F -0.1187(3) -0.6652(3) -1.3593(5) 0.050(2) Uani 1 1 d . . . . .
O3 O -0.500000 -0.500000 -1.625(3) 0.068(13) Uani 0.25 2 d DS T P B 2
C62 C -0.4879(16) -0.4683(8) -1.676(3) 0.068(13) Uani 0.25 1 d D . . B 2
H62A H -0.471950 -0.482700 -1.706990 0.081 Uiso 0.25 1 d . . . C 2
H62B H -0.510700 -0.462550 -1.700790 0.081 Uiso 0.25 1 d . . . D 2
C63 C -0.4701(19) -0.428(3) -1.669(4) 0.068(13) Uani 0.25 1 d . . . B 2
H63A H -0.458920 -0.426320 -1.625070 0.101 Uiso 0.25 1 d . . . E 2
H63B H -0.487820 -0.408210 -1.676420 0.101 Uiso 0.25 1 d . . . F 2
H63C H -0.450180 -0.426660 -1.702900 0.101 Uiso 0.25 1 d . . . G 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N1 2.043(8) . ?
Ir1 N2 2.069(8) . ?
Ir1 N3 2.147(9) . ?
Ir1 N4 2.199(8) . ?
Ir1 C13 2.014(10) . ?
Ir1 C26 2.014(10) . ?
S1 C6 1.746(12) . ?
S1 C7 1.740(13) . ?
S2 C19 1.756(10) . ?
S2 C20 1.728(11) . ?
N1 C1 1.354(13) . ?
N1 C5 1.365(13) . ?
N2 C14 1.333(13) . ?
N2 C18 1.367(13) . ?
N3 C27 1.320(13) . ?
N3 C31 1.363(14) . ?
N4 C32 1.348(13) . ?
N4 C52 1.362(13) . ?
N5 C32 1.356(13) . ?
N5 C33 1.448(12) . ?
N5 C39 1.403(13) . ?
C1 H1 0.9300 . ?
C1 C2 1.386(16) . ?
C2 H2 0.9300 . ?
C2 C3 1.388(19) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(19) . ?
C4 H4 0.9300 . ?
C4 C5 1.397(16) . ?
C5 C6 1.445(16) . ?
C6 C13 1.374(15) . ?
C7 C8 1.382(17) . ?
C7 C12 1.424(16) . ?
C8 H8 0.9300 . ?
C8 C9 1.38(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.39(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.391(17) . ?
C11 H11 0.9300 . ?
C11 C12 1.382(17) . ?
C12 C13 1.462(14) . ?
C14 H14 0.9300 . ?
C14 C15 1.390(15) . ?
C15 H15 0.9300 . ?
C15 C16 1.402(17) . ?
C16 H16 0.9300 . ?
C16 C17 1.346(16) . ?
C17 H17 0.9300 . ?
C17 C18 1.403(14) . ?
C18 C19 1.440(14) . ?
C19 C26 1.367(15) . ?
C20 C21 1.396(16) . ?
C20 C25 1.422(15) . ?
C21 H21 0.9300 . ?
C21 C22 1.395(18) . ?
C22 H22 0.9300 . ?
C22 C23 1.414(18) . ?
C23 H23 0.9300 . ?
C23 C24 1.388(17) . ?
C24 H24 0.9300 . ?
C24 C25 1.412(15) . ?
C25 C26 1.451(14) . ?
C27 H27 0.9300 . ?
C27 C28 1.381(17) . ?
C28 H28 0.9300 . ?
C28 C29 1.380(18) . ?
C29 H29 0.9300 . ?
C29 C30 1.386(16) . ?
C30 H30 0.9300 . ?
C30 C31 1.382(16) . ?
C31 C32 1.471(15) . ?
C33 C34 1.380(15) . ?
C33 C38 1.380(16) . ?
C34 H34 0.9300 . ?
C34 C35 1.396(16) . ?
C35 H35 0.9300 . ?
C35 C36 1.385(19) . ?
C36 H36 0.9300 . ?
C36 C37 1.387(19) . ?
C37 H37 0.9300 . ?
C37 C38 1.401(17) . ?
C38 H38 0.9300 . ?
C39 C40 1.426(14) . ?
C39 C52 1.381(15) . ?
C40 C41 1.417(14) . ?
C40 C45 1.434(15) . ?
C41 H41 0.9300 . ?
C41 C42 1.384(15) . ?
C42 H42 0.9300 . ?
C42 C43 1.391(17) . ?
C43 H43 0.9300 . ?
C43 C44 1.381(16) . ?
C44 H44 0.9300 . ?
C44 C45 1.401(15) . ?
C45 C46 1.459(15) . ?
C46 C47 1.403(16) . ?
C46 C51 1.424(13) . ?
C47 H47 0.9300 . ?
C47 C48 1.383(17) . ?
C48 H48 0.9300 . ?
C48 C49 1.399(17) . ?
C49 H49 0.9300 . ?
C49 C50 1.375(16) . ?
C50 H50 0.9300 . ?
C50 C51 1.398(16) . ?
C51 C52 1.436(14) . ?
O2 C58 1.38(3) . ?
O2 C59 1.47(3) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C57 C58 1.49(4) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.40(4) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
O1 C54 1.423(16) . ?
O1 C55 1.423(16) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C53 C54 1.47(2) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.52(2) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
Cl1 C61 1.761(18) . ?
Cl2 C61 1.72(3) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
P1 F1 1.588(9) . ?
P1 F2 1.602(7) . ?
P1 F3 1.593(8) . ?
P1 F4 1.574(10) . ?
P1 F5 1.596(7) . ?
P1 F6 1.607(8) . ?
O3 C62 1.53(3) 2_445 ?
O3 C62 1.53(3) . ?
C62 H62A 0.9595 . ?
C62 H62B 0.9641 . ?
C62 C63 1.49(8) . ?
C63 H63A 0.9569 . ?
C63 H63B 0.9323 . ?
C63 H63C 0.9778 . ?

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
N1 Ir1 N2 176.7(4) . . ?
N1 Ir1 N3 85.8(3) . . ?
N1 Ir1 N4 95.9(3) . . ?
N2 Ir1 N3 95.5(3) . . ?
N2 Ir1 N4 87.4(3) . . ?
N3 Ir1 N4 76.2(3) . . ?
C13 Ir1 N1 80.3(4) . . ?
C13 Ir1 N2 96.5(4) . . ?
C13 Ir1 N3 96.3(4) . . ?
C13 Ir1 N4 172.0(4) . . ?
C26 Ir1 N1 98.9(4) . . ?
C26 Ir1 N2 79.9(4) . . ?
C26 Ir1 N3 175.2(4) . . ?
C26 Ir1 N4 102.3(3) . . ?
C26 Ir1 C13 85.3(4) . . ?
C7 S1 C6 89.9(5) . . ?
C20 S2 C19 89.3(5) . . ?
C1 N1 Ir1 124.9(7) . . ?
C1 N1 C5 118.9(9) . . ?
C5 N1 Ir1 116.1(7) . . ?
C14 N2 Ir1 125.4(7) . . ?
C14 N2 C18 119.0(9) . . ?
C18 N2 Ir1 115.5(7) . . ?
C27 N3 Ir1 123.5(7) . . ?
C27 N3 C31 119.4(9) . . ?
C31 N3 Ir1 117.0(7) . . ?
C32 N4 Ir1 110.6(6) . . ?
C32 N4 C52 105.9(8) . . ?
C52 N4 Ir1 141.2(7) . . ?
C32 N5 C33 127.2(8) . . ?
C32 N5 C39 107.0(8) . . ?
C39 N5 C33 125.9(9) . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.8(10) . . ?
C2 C1 H1 119.1 . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.1(11) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(11) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.0(11) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.3(10) . . ?
N1 C5 C6 111.8(10) . . ?
C4 C5 C6 126.9(11) . . ?
C5 C6 S1 125.8(8) . . ?
C13 C6 S1 115.3(8) . . ?
C13 C6 C5 118.9(10) . . ?
C8 C7 S1 125.6(10) . . ?
C8 C7 C12 121.6(12) . . ?
C12 C7 S1 112.8(9) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.0(12) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.1(11) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.5(12) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.3(11) . . ?
C12 C11 H11 119.3 . . ?
C7 C12 C13 111.4(10) . . ?
C11 C12 C7 117.5(10) . . ?
C11 C12 C13 131.1(10) . . ?
C6 C13 Ir1 112.8(7) . . ?
C6 C13 C12 110.5(9) . . ?
C12 C13 Ir1 136.7(8) . . ?
N2 C14 H14 118.5 . . ?
N2 C14 C15 122.9(10) . . ?
C15 C14 H14 118.5 . . ?
C14 C15 H15 121.3 . . ?
C14 C15 C16 117.5(10) . . ?
C16 C15 H15 121.3 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.3(10) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(10) . . ?
C18 C17 H17 120.1 . . ?
N2 C18 C17 120.4(10) . . ?
N2 C18 C19 111.9(8) . . ?
C17 C18 C19 127.4(10) . . ?
C18 C19 S2 124.7(8) . . ?
C26 C19 S2 115.9(8) . . ?
C26 C19 C18 119.3(9) . . ?
C21 C20 S2 125.0(9) . . ?
C21 C20 C25 122.1(10) . . ?
C25 C20 S2 112.9(8) . . ?
C20 C21 H21 120.8 . . ?
C22 C21 C20 118.4(11) . . ?
C22 C21 H21 120.8 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.6(11) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(11) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.1(10) . . ?
C25 C24 H24 120.0 . . ?
C20 C25 C26 112.2(9) . . ?
C24 C25 C20 118.2(9) . . ?
C24 C25 C26 129.6(10) . . ?
C19 C26 Ir1 113.2(7) . . ?
C19 C26 C25 109.6(9) . . ?
C25 C26 Ir1 137.1(8) . . ?
N3 C27 H27 118.5 . . ?
N3 C27 C28 123.0(10) . . ?
C28 C27 H27 118.5 . . ?
C27 C28 H28 121.1 . . ?
C29 C28 C27 117.9(11) . . ?
C29 C28 H28 121.1 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.1(11) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.6 . . ?
C31 C30 C29 118.7(10) . . ?
C31 C30 H30 120.6 . . ?
N3 C31 C30 120.9(10) . . ?
N3 C31 C32 112.5(10) . . ?
C30 C31 C32 126.5(10) . . ?
N4 C32 N5 111.2(9) . . ?
N4 C32 C31 120.3(9) . . ?
N5 C32 C31 128.5(9) . . ?
C34 C33 N5 118.9(10) . . ?
C38 C33 N5 118.2(9) . . ?
C38 C33 C34 122.8(10) . . ?
C33 C34 H34 121.1 . . ?
C33 C34 C35 117.9(11) . . ?
C35 C34 H34 121.1 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.5(11) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.7(11) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 120.3 . . ?
C36 C37 C38 119.4(11) . . ?
C38 C37 H37 120.3 . . ?
C33 C38 C37 118.7(11) . . ?
C33 C38 H38 120.7 . . ?
C37 C38 H38 120.7 . . ?
N5 C39 C40 130.4(10) . . ?
C52 C39 N5 105.3(9) . . ?
C52 C39 C40 124.1(10) . . ?
C39 C40 C45 115.8(9) . . ?
C41 C40 C39 125.2(10) . . ?
C41 C40 C45 119.0(9) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 C40 121.4(10) . . ?
C42 C41 H41 119.3 . . ?
C41 C42 H42 120.2 . . ?
C41 C42 C43 119.7(10) . . ?
C43 C42 H42 120.2 . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.9(10) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 118.6 . . ?
C43 C44 C45 122.8(10) . . ?
C45 C44 H44 118.6 . . ?
C40 C45 C46 120.9(9) . . ?
C44 C45 C40 117.3(10) . . ?
C44 C45 C46 121.8(10) . . ?
C47 C46 C45 122.2(9) . . ?
C47 C46 C51 117.4(10) . . ?
C51 C46 C45 120.4(10) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 C46 121.6(11) . . ?
C48 C47 H47 119.2 . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.1(11) . . ?
C49 C48 H48 119.9 . . ?
C48 C49 H49 120.2 . . ?
C50 C49 C48 119.5(10) . . ?
C50 C49 H49 120.2 . . ?
C49 C50 H50 119.5 . . ?
C49 C50 C51 121.1(10) . . ?
C51 C50 H50 119.5 . . ?
C46 C51 C52 117.7(10) . . ?
C50 C51 C46 120.0(10) . . ?
C50 C51 C52 122.2(9) . . ?
N4 C52 C39 110.5(9) . . ?
N4 C52 C51 129.0(9) . . ?
C39 C52 C51 120.3(9) . . ?
C58 O2 C59 115(2) . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
O2 C58 C57 108(2) . . ?
O2 C58 H58A 110.1 . . ?
O2 C58 H58B 110.1 . . ?
C57 C58 H58A 110.1 . . ?
C57 C58 H58B 110.1 . . ?
H58A C58 H58B 108.4 . . ?
O2 C59 H59A 109.8 . . ?
O2 C59 H59B 109.8 . . ?
H59A C59 H59B 108.3 . . ?
C60 C59 O2 109(2) . . ?
C60 C59 H59A 109.8 . . ?
C60 C59 H59B 109.8 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C54 O1 C55 112.0(10) . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
O1 C54 C53 109.4(11) . . ?
O1 C54 H54A 109.8 . . ?
O1 C54 H54B 109.8 . . ?
C53 C54 H54A 109.8 . . ?
C53 C54 H54B 109.8 . . ?
H54A C54 H54B 108.3 . . ?
O1 C55 H55A 109.9 . . ?
O1 C55 H55B 109.9 . . ?
O1 C55 C56 109.0(11) . . ?
H55A C55 H55B 108.3 . . ?
C56 C55 H55A 109.9 . . ?
C56 C55 H55B 109.9 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Cl1 C61 H61A 109.0 . . ?
Cl1 C61 H61B 109.0 . . ?
Cl2 C61 Cl1 112.8(14) . . ?
Cl2 C61 H61A 109.0 . . ?
Cl2 C61 H61B 109.0 . . ?
H61A C61 H61B 107.8 . . ?
F1 P1 F2 88.5(5) . . ?
F1 P1 F3 89.5(6) . . ?
F1 P1 F5 90.4(5) . . ?
F1 P1 F6 89.8(6) . . ?
F2 P1 F6 88.7(4) . . ?
F3 P1 F2 91.0(4) . . ?
F3 P1 F5 89.0(4) . . ?
F3 P1 F6 179.3(6) . . ?
F4 P1 F1 178.9(6) . . ?
F4 P1 F2 90.3(5) . . ?
F4 P1 F3 90.4(7) . . ?
F4 P1 F5 90.7(5) . . ?
F4 P1 F6 90.2(6) . . ?
F5 P1 F2 178.9(5) . . ?
F5 P1 F6 91.3(4) . . ?
C62 O3 C62 97(3) 2_445 . ?
O3 C62 H62A 103.5 . . ?
O3 C62 H62B 103.3 . . ?
H62A C62 H62B 106.7 . . ?
C63 C62 O3 133(5) . . ?
C63 C62 H62A 105.2 . . ?
C63 C62 H62B 103.2 . . ?
C62 C63 H63A 109.1 . . ?
C62 C63 H63B 110.0 . . ?
C62 C63 H63C 106.9 . . ?
H63A C63 H63B 112.2 . . ?
H63A C63 H63C 108.3 . . ?
H63B C63 H63C 110.3 . . ?

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 N1 C1 C2 -178.9(9) . . . . ?
Ir1 N1 C5 C4 178.2(9) . . . . ?
Ir1 N1 C5 C6 -3.3(12) . . . . ?
Ir1 N2 C14 C15 172.5(8) . . . . ?
Ir1 N2 C18 C17 -173.5(7) . . . . ?
Ir1 N2 C18 C19 1.1(11) . . . . ?
Ir1 N3 C27 C28 -179.7(9) . . . . ?
Ir1 N3 C31 C30 -179.2(8) . . . . ?
Ir1 N3 C31 C32 4.5(11) . . . . ?
Ir1 N4 C32 N5 163.4(6) . . . . ?
Ir1 N4 C32 C31 -20.0(11) . . . . ?
Ir1 N4 C52 C39 -156.1(8) . . . . ?
Ir1 N4 C52 C51 28.3(17) . . . . ?
S1 C6 C13 Ir1 -179.0(5) . . . . ?
S1 C6 C13 C12 2.3(12) . . . . ?
S1 C7 C8 C9 179.9(10) . . . . ?
S1 C7 C12 C11 178.4(8) . . . . ?
S1 C7 C12 C13 -1.2(12) . . . . ?
S2 C19 C26 Ir1 -178.6(5) . . . . ?
S2 C19 C26 C25 2.1(11) . . . . ?
S2 C20 C21 C22 -179.0(10) . . . . ?
S2 C20 C25 C24 -178.6(7) . . . . ?
S2 C20 C25 C26 2.0(11) . . . . ?
N1 C1 C2 C3 0.4(19) . . . . ?
N1 C5 C6 S1 -178.2(8) . . . . ?
N1 C5 C6 C13 1.1(14) . . . . ?
N2 C14 C15 C16 1.7(17) . . . . ?
N2 C18 C19 S2 179.9(7) . . . . ?
N2 C18 C19 C26 -4.0(13) . . . . ?
N3 C27 C28 C29 -0.3(18) . . . . ?
N3 C31 C32 N4 11.1(14) . . . . ?
N3 C31 C32 N5 -173.0(10) . . . . ?
N5 C33 C34 C35 -176.9(11) . . . . ?
N5 C33 C38 C37 178.0(10) . . . . ?
N5 C39 C40 C41 1.9(17) . . . . ?
N5 C39 C40 C45 179.1(10) . . . . ?
N5 C39 C52 N4 -2.6(11) . . . . ?
N5 C39 C52 C51 173.4(8) . . . . ?
C1 N1 C5 C4 0.6(16) . . . . ?
C1 N1 C5 C6 179.0(9) . . . . ?
C1 C2 C3 C4 2(2) . . . . ?
C2 C3 C4 C5 -2(2) . . . . ?
C3 C4 C5 N1 1.3(19) . . . . ?
C3 C4 C5 C6 -176.8(12) . . . . ?
C4 C5 C6 S1 0.2(18) . . . . ?
C4 C5 C6 C13 179.4(12) . . . . ?
C5 N1 C1 C2 -1.4(17) . . . . ?
C5 C6 C13 Ir1 1.6(13) . . . . ?
C5 C6 C13 C12 -177.0(10) . . . . ?
C6 S1 C7 C8 -178.2(11) . . . . ?
C6 S1 C7 C12 2.1(9) . . . . ?
C7 S1 C6 C5 176.7(10) . . . . ?
C7 S1 C6 C13 -2.6(9) . . . . ?
C7 C8 C9 C10 2(2) . . . . ?
C7 C12 C13 Ir1 -178.9(8) . . . . ?
C7 C12 C13 C6 -0.7(13) . . . . ?
C8 C7 C12 C11 -1.3(16) . . . . ?
C8 C7 C12 C13 179.1(10) . . . . ?
C8 C9 C10 C11 -2(2) . . . . ?
C9 C10 C11 C12 0(2) . . . . ?
C10 C11 C12 C7 1.6(17) . . . . ?
C10 C11 C12 C13 -178.9(12) . . . . ?
C11 C12 C13 Ir1 1.6(19) . . . . ?
C11 C12 C13 C6 179.8(12) . . . . ?
C12 C7 C8 C9 -0.4(18) . . . . ?
C14 N2 C18 C17 3.1(14) . . . . ?
C14 N2 C18 C19 177.6(9) . . . . ?
C14 C15 C16 C17 0.8(17) . . . . ?
C15 C16 C17 C18 -1.3(17) . . . . ?
C16 C17 C18 N2 -0.6(15) . . . . ?
C16 C17 C18 C19 -174.2(10) . . . . ?
C17 C18 C19 S2 -6.1(15) . . . . ?
C17 C18 C19 C26 170.0(10) . . . . ?
C18 N2 C14 C15 -3.6(16) . . . . ?
C18 C19 C26 Ir1 5.0(12) . . . . ?
C18 C19 C26 C25 -174.4(9) . . . . ?
C19 S2 C20 C21 179.7(10) . . . . ?
C19 S2 C20 C25 -0.7(8) . . . . ?
C20 S2 C19 C18 175.4(9) . . . . ?
C20 S2 C19 C26 -0.8(9) . . . . ?
C20 C21 C22 C23 -3.0(19) . . . . ?
C20 C25 C26 Ir1 178.3(8) . . . . ?
C20 C25 C26 C19 -2.5(12) . . . . ?
C21 C20 C25 C24 1.0(15) . . . . ?
C21 C20 C25 C26 -178.4(10) . . . . ?
C21 C22 C23 C24 2.0(19) . . . . ?
C22 C23 C24 C25 0.6(16) . . . . ?
C23 C24 C25 C20 -2.1(14) . . . . ?
C23 C24 C25 C26 177.2(10) . . . . ?
C24 C25 C26 Ir1 -1.0(17) . . . . ?
C24 C25 C26 C19 178.1(10) . . . . ?
C25 C20 C21 C22 1.5(17) . . . . ?
C27 N3 C31 C30 3.5(16) . . . . ?
C27 N3 C31 C32 -172.7(9) . . . . ?
C27 C28 C29 C30 2.4(19) . . . . ?
C28 C29 C30 C31 -1.5(19) . . . . ?
C29 C30 C31 N3 -1.5(18) . . . . ?
C29 C30 C31 C32 174.2(11) . . . . ?
C30 C31 C32 N4 -164.9(11) . . . . ?
C30 C31 C32 N5 11.0(18) . . . . ?
C31 N3 C27 C28 -2.6(17) . . . . ?
C32 N4 C52 C39 3.6(11) . . . . ?
C32 N4 C52 C51 -172.0(10) . . . . ?
C32 N5 C33 C34 -105.1(12) . . . . ?
C32 N5 C33 C38 75.7(13) . . . . ?
C32 N5 C39 C40 -174.7(10) . . . . ?
C32 N5 C39 C52 0.6(11) . . . . ?
C33 N5 C32 N4 -178.7(9) . . . . ?
C33 N5 C32 C31 5.0(17) . . . . ?
C33 N5 C39 C40 5.5(17) . . . . ?
C33 N5 C39 C52 -179.1(9) . . . . ?
C33 C34 C35 C36 -1.1(19) . . . . ?
C34 C33 C38 C37 -1.2(17) . . . . ?
C34 C35 C36 C37 -1(2) . . . . ?
C35 C36 C37 C38 2(2) . . . . ?
C36 C37 C38 C33 -1.3(19) . . . . ?
C38 C33 C34 C35 2.3(17) . . . . ?
C39 N5 C32 N4 1.6(11) . . . . ?
C39 N5 C32 C31 -174.7(10) . . . . ?
C39 N5 C33 C34 74.6(13) . . . . ?
C39 N5 C33 C38 -104.7(12) . . . . ?
C39 C40 C41 C42 177.2(10) . . . . ?
C39 C40 C45 C44 -177.8(9) . . . . ?
C39 C40 C45 C46 2.9(13) . . . . ?
C40 C39 C52 N4 173.1(9) . . . . ?
C40 C39 C52 C51 -10.8(15) . . . . ?
C40 C41 C42 C43 -0.2(15) . . . . ?
C40 C45 C46 C47 174.5(9) . . . . ?
C40 C45 C46 C51 -4.0(13) . . . . ?
C41 C40 C45 C44 -0.4(13) . . . . ?
C41 C40 C45 C46 -179.7(9) . . . . ?
C41 C42 C43 C44 0.8(15) . . . . ?
C42 C43 C44 C45 -1.2(15) . . . . ?
C43 C44 C45 C40 1.0(14) . . . . ?
C43 C44 C45 C46 -179.7(9) . . . . ?
C44 C45 C46 C47 -4.7(14) . . . . ?
C44 C45 C46 C51 176.7(9) . . . . ?
C45 C40 C41 C42 0.0(15) . . . . ?
C45 C46 C47 C48 -176.7(10) . . . . ?
C45 C46 C51 C50 174.3(9) . . . . ?
C45 C46 C51 C52 -2.0(12) . . . . ?
C46 C47 C48 C49 0.8(16) . . . . ?
C46 C51 C52 N4 -175.6(9) . . . . ?
C46 C51 C52 C39 9.2(13) . . . . ?
C47 C46 C51 C50 -4.3(13) . . . . ?
C47 C46 C51 C52 179.4(8) . . . . ?
C47 C48 C49 C50 -1.0(17) . . . . ?
C48 C49 C50 C51 -1.5(16) . . . . ?
C49 C50 C51 C46 4.2(15) . . . . ?
C49 C50 C51 C52 -179.6(10) . . . . ?
C50 C51 C52 N4 8.2(16) . . . . ?
C50 C51 C52 C39 -167.0(9) . . . . ?
C51 C46 C47 C48 1.9(14) . . . . ?
C52 N4 C32 N5 -3.2(11) . . . . ?
C52 N4 C32 C31 173.4(9) . . . . ?
C52 C39 C40 C41 -172.7(10) . . . . ?
C52 C39 C40 C45 4.5(14) . . . . ?
C58 O2 C59 C60 -71(3) . . . . ?
C59 O2 C58 C57 -169(2) . . . . ?
C54 O1 C55 C56 174.7(11) . . . . ?
C55 O1 C54 C53 175.4(11) . . . . ?
C62 O3 C62 C63 -176(9) 2_445 . . . ?

_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 13.064
_oxdiff_exptl_absorpt_empirical_full_min 0.228
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.035(12)
2 -0.035(12)

