# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_cxy16_0m
_database_code_depnum_ccdc_archive 'CCDC 1846458'
_audit_update_record             
;
2018-05-31 deposited with the CCDC.
2018-09-28 downloaded from the CCDC.
;
_audit_creation_date             2012-05-18
_audit_creation_method           
;
  Olex2 1.1
  (compiled Nov  1 2011 20:42:30, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'F6 P, C54 H76 Ir N8, C H2 Cl2'
_chemical_formula_sum            'C55 H78 Cl2 F6 Ir N8 P'
_chemical_formula_weight         1259.32
_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'
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'
F F 0.0727 0.0534 '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'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   15.8369(12)
_cell_length_b                   16.9326(13)
_cell_length_c                   21.2999(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.044(3)
_cell_angle_gamma                90.00
_cell_volume                     5668.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    418
_cell_measurement_temperature    100
_cell_measurement_theta_max      45
_cell_measurement_theta_min      3
_exptl_absorpt_coefficient_mu    6.219
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2576
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method DCM/Et2O/Hexane
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            69982
_diffrn_reflns_theta_full        66.19
_diffrn_reflns_theta_max         66.19
_diffrn_reflns_theta_min         2.81
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'CU K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           60.0
_diffrn_source_power             2.4
_diffrn_source_voltage           40.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                8106
_reflns_number_total             9578
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SADABS V2008/1 (Bruker AXS)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.639
_refine_diff_density_min         -1.723
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     728
_refine_ls_number_reflns         9578
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0620P)²+29.7740P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1256
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.3239(4) 0.8827(4) 0.1478(4) 0.0340(17) Uani 0.50 1 d P A 1
F1A F 0.2557(14) 0.8778(6) 0.1460(4) 0.118(7) Uani 0.50 1 d P A 2
F2 F 0.3599(5) 0.8717(6) 0.2534(4) 0.0486(19) Uani 0.50 1 d P A 1
F2A F 0.3674(5) 0.8361(6) 0.2150(6) 0.076(3) Uani 0.50 1 d P A 2
F3 F 0.2264(5) 0.8395(5) 0.2654(3) 0.0471(19) Uani 0.50 1 d P A 1
F3A F 0.2915(7) 0.8496(5) 0.2932(4) 0.067(3) Uani 0.50 1 d P A 2
F4 F 0.1895(4) 0.8466(5) 0.1611(4) 0.050(2) Uani 0.50 1 d P A 1
F4A F 0.1804(6) 0.8903(6) 0.2310(6) 0.086(3) Uani 0.50 1 d P A 2
F5 F 0.2994(7) 0.7699(5) 0.1973(5) 0.057(2) Uani 0.50 1 d P A 1
F5A F 0.2448(7) 0.7749(5) 0.2116(5) 0.063(3) Uani 0.50 1 d P A 2
F6 F 0.2486(6) 0.9504(5) 0.2122(4) 0.0421(19) Uani 0.50 1 d P A 1
F6A F 0.3008(7) 0.9539(5) 0.2286(4) 0.052(2) Uani 0.50 1 d P A 2
P1 P 0.27497(9) 0.86171(8) 0.21212(8) 0.0330(3) Uani 1 1 d . . .
C1 C 0.9926(3) 0.8387(3) 0.0396(2) 0.0181(9) Uani 1 1 d . . .
H1 H 1.0408 0.8696 0.0330 0.022 Uiso 1 1 calc R . .
C2 C 0.9829(3) 0.7676(3) 0.0066(2) 0.0174(9) Uani 1 1 d . . .
C3 C 1.0469(3) 0.7264(3) -0.0245(2) 0.0212(10) Uani 1 1 d . . .
C4 C 1.0157(3) 0.6525(3) -0.0392(2) 0.0201(10) Uani 1 1 d . . .
C5 C 0.9302(3) 0.6489(3) -0.0215(2) 0.0167(9) Uani 1 1 d . . .
C6 C 0.8711(3) 0.5884(3) -0.0351(2) 0.0173(9) Uani 1 1 d . . .
H6 H 0.8924 0.5390 -0.0472 0.021 Uiso 1 1 calc R . .
C7 C 0.7824(3) 0.5937(3) -0.0326(2) 0.0173(9) Uani 1 1 d . . .
C8 C 0.7178(3) 0.5397(3) -0.0612(2) 0.0205(10) Uani 1 1 d . . .
C9 C 0.6406(3) 0.5744(3) -0.0575(2) 0.0204(10) Uani 1 1 d . . .
C10 C 0.6570(3) 0.6488(3) -0.0234(2) 0.0181(9) Uani 1 1 d . . .
C11 C 0.5966(3) 0.6978(3) -0.0011(2) 0.0198(10) Uani 1 1 d . . .
H11 H 0.5394 0.6918 -0.0199 0.024 Uiso 1 1 calc R . .
C12 C 0.6119(3) 0.7547(2) 0.0462(2) 0.0155(10) Uani 1 1 d . . .
C13 C 0.5505(3) 0.7905(3) 0.0831(2) 0.0225(10) Uani 1 1 d . . .
C14 C 0.5942(3) 0.8306(3) 0.1315(2) 0.0195(10) Uani 1 1 d . . .
C15 C 0.6836(3) 0.8253(3) 0.1230(2) 0.0164(9) Uani 1 1 d . . .
C16 C 0.7508(3) 0.8670(3) 0.1563(2) 0.0177(9) Uani 1 1 d . . .
H16 H 0.7400 0.8906 0.1950 0.021 Uiso 1 1 calc R . .
C17 C 0.8324(3) 0.8775(3) 0.1386(2) 0.0162(9) Uani 1 1 d . . .
C18 C 0.8946(3) 0.9353(3) 0.1631(2) 0.0198(10) Uani 1 1 d . . .
C19 C 0.9601(3) 0.9318(3) 0.1277(2) 0.0177(9) Uani 1 1 d . . .
C20 C 0.9399(3) 0.8698(3) 0.0813(2) 0.0157(9) Uani 1 1 d . . .
C21 C 1.1312(4) 0.7611(3) -0.0360(3) 0.0285(12) Uani 1 1 d . . .
H21A H 1.1504 0.7352 -0.0735 0.034 Uiso 1 1 calc R . .
H21B H 1.1234 0.8180 -0.0458 0.034 Uiso 1 1 calc R . .
C22 C 1.1995(4) 0.7521(3) 0.0191(4) 0.0415(17) Uani 1 1 d . . .
H22A H 1.2519 0.7774 0.0092 0.062 Uiso 1 1 calc R . .
H22B H 1.2102 0.6958 0.0276 0.062 Uiso 1 1 calc R . .
H22C H 1.1810 0.7771 0.0566 0.062 Uiso 1 1 calc R . .
C23 C 1.0593(3) 0.5875(3) -0.0713(3) 0.0274(11) Uani 1 1 d . . .
H23A H 1.0408 0.5360 -0.0559 0.033 Uiso 1 1 calc R . .
H23B H 1.1215 0.5919 -0.0591 0.033 Uiso 1 1 calc R . .
C24 C 1.0411(4) 0.5893(4) -0.1429(3) 0.0429(15) Uani 1 1 d . . .
H24A H 1.0730 0.5471 -0.1608 0.064 Uiso 1 1 calc R . .
H24B H 1.0584 0.6405 -0.1586 0.064 Uiso 1 1 calc R . .
H24C H 0.9800 0.5815 -0.1556 0.064 Uiso 1 1 calc R . .
C25 C 0.7341(3) 0.4603(3) -0.0886(3) 0.0268(11) Uani 1 1 d . . .
H25A H 0.6958 0.4214 -0.0720 0.032 Uiso 1 1 calc R . .
H25B H 0.7933 0.4445 -0.0734 0.032 Uiso 1 1 calc R . .
C26 C 0.7218(5) 0.4558(4) -0.1597(3) 0.0482(16) Uani 1 1 d . . .
H26A H 0.7588 0.4945 -0.1769 0.072 Uiso 1 1 calc R . .
H26B H 0.6623 0.4674 -0.1754 0.072 Uiso 1 1 calc R . .
H26C H 0.7362 0.4026 -0.1730 0.072 Uiso 1 1 calc R . .
C27 C 0.5534(3) 0.5447(3) -0.0820(2) 0.0255(11) Uani 1 1 d . . .
H27A H 0.5150 0.5530 -0.0493 0.031 Uiso 1 1 calc R . .
H27B H 0.5565 0.4872 -0.0898 0.031 Uiso 1 1 calc R . .
C28 C 0.5159(4) 0.5856(4) -0.1429(3) 0.0374(14) Uani 1 1 d . . .
H28A H 0.5497 0.5722 -0.1770 0.056 Uiso 1 1 calc R . .
H28B H 0.5167 0.6429 -0.1365 0.056 Uiso 1 1 calc R . .
H28C H 0.4571 0.5679 -0.1544 0.056 Uiso 1 1 calc R . .
C29 C 0.4548(3) 0.7805(3) 0.0701(3) 0.0289(11) Uani 1 1 d . . .
H29A H 0.4379 0.7770 0.0238 0.035 Uiso 1 1 calc R . .
H29B H 0.4266 0.8274 0.0859 0.035 Uiso 1 1 calc R . .
C30 C 0.4251(4) 0.7069(4) 0.1016(4) 0.0458(16) Uani 1 1 d . . .
H30A H 0.4498 0.6601 0.0839 0.069 Uiso 1 1 calc R . .
H30B H 0.3629 0.7037 0.0942 0.069 Uiso 1 1 calc R . .
H30C H 0.4436 0.7094 0.1472 0.069 Uiso 1 1 calc R . .
C31 C 0.5596(3) 0.8752(3) 0.1841(2) 0.0265(11) Uani 1 1 d . . .
H31A H 0.5998 0.8693 0.2233 0.032 Uiso 1 1 calc R . .
H31B H 0.5049 0.8510 0.1919 0.032 Uiso 1 1 calc R . .
C32 C 0.5453(4) 0.9629(3) 0.1707(3) 0.0355(13) Uani 1 1 d . . .
H32A H 0.5071 0.9695 0.1312 0.053 Uiso 1 1 calc R . .
H32B H 0.5999 0.9884 0.1667 0.053 Uiso 1 1 calc R . .
H32C H 0.5197 0.9873 0.2056 0.053 Uiso 1 1 calc R . .
C33 C 0.8830(3) 0.9910(3) 0.2168(2) 0.0237(10) Uani 1 1 d . . .
H33A H 0.9396 1.0076 0.2374 0.028 Uiso 1 1 calc R . .
H33B H 0.8540 0.9625 0.2486 0.028 Uiso 1 1 calc R . .
C34 C 0.8310(4) 1.0649(3) 0.1952(3) 0.0355(13) Uani 1 1 d . . .
H34A H 0.8596 1.0937 0.1639 0.053 Uiso 1 1 calc R . .
H34B H 0.8263 1.0990 0.2318 0.053 Uiso 1 1 calc R . .
H34C H 0.7741 1.0491 0.1762 0.053 Uiso 1 1 calc R . .
C35 C 1.0405(3) 0.9800(3) 0.1341(3) 0.0250(11) Uani 1 1 d . . .
H35A H 1.0547 0.9960 0.1789 0.030 Uiso 1 1 calc R . .
H35B H 1.0877 0.9469 0.1225 0.030 Uiso 1 1 calc R . .
C36 C 1.0333(4) 1.0526(4) 0.0933(4) 0.059(2) Uani 1 1 d . . .
H36A H 1.0114 1.0380 0.0499 0.089 Uiso 1 1 calc R . .
H36B H 1.0895 1.0769 0.0939 0.089 Uiso 1 1 calc R . .
H36C H 0.9943 1.0902 0.1096 0.089 Uiso 1 1 calc R . .
C37 C 0.8332(3) 0.6724(3) 0.1196(2) 0.0158(9) Uani 1 1 d . . .
C38 C 0.9037(3) 0.6115(3) 0.2061(2) 0.0200(10) Uani 1 1 d . . .
H38 H 0.9478 0.5976 0.2385 0.024 Uiso 1 1 calc R . .
C39 C 0.8248(3) 0.5824(3) 0.1981(2) 0.0191(10) Uani 1 1 d . . .
H39 H 0.8022 0.5434 0.2234 0.023 Uiso 1 1 calc R . .
C40 C 0.9919(3) 0.7042(3) 0.1529(2) 0.0193(10) Uani 1 1 d . . .
H40 H 0.9832 0.7428 0.1172 0.023 Uiso 1 1 calc R . .
C41 C 1.0571(3) 0.6434(3) 0.1369(2) 0.0262(11) Uani 1 1 d . . .
H41A H 1.0651 0.6035 0.1704 0.039 Uiso 1 1 calc R . .
H41B H 1.1114 0.6698 0.1335 0.039 Uiso 1 1 calc R . .
H41C H 1.0367 0.6180 0.0966 0.039 Uiso 1 1 calc R . .
C42 C 1.0221(4) 0.7507(3) 0.2136(3) 0.0268(13) Uani 1 1 d . . .
H42A H 0.9772 0.7872 0.2228 0.040 Uiso 1 1 calc R . .
H42B H 1.0734 0.7807 0.2076 0.040 Uiso 1 1 calc R . .
H42C H 1.0349 0.7139 0.2489 0.040 Uiso 1 1 calc R . .
C43 C 0.6938(3) 0.5970(3) 0.1240(2) 0.0200(10) Uani 1 1 d . . .
H43 H 0.6732 0.6304 0.0865 0.024 Uiso 1 1 calc R . .
C44 C 0.6911(4) 0.5111(3) 0.1029(3) 0.0297(12) Uani 1 1 d . . .
H44A H 0.7316 0.5030 0.0722 0.044 Uiso 1 1 calc R . .
H44B H 0.6336 0.4979 0.0833 0.044 Uiso 1 1 calc R . .
H44C H 0.7065 0.4769 0.1397 0.044 Uiso 1 1 calc R . .
C45 C 0.6365(3) 0.6124(3) 0.1753(3) 0.0286(11) Uani 1 1 d . . .
H45A H 0.6528 0.5773 0.2113 0.043 Uiso 1 1 calc R . .
H45B H 0.5771 0.6024 0.1583 0.043 Uiso 1 1 calc R . .
H45C H 0.6427 0.6675 0.1893 0.043 Uiso 1 1 calc R . .
C46 C 0.7702(3) 0.8244(3) -0.0407(2) 0.0165(9) Uani 1 1 d . . .
C47 C 0.7464(3) 0.8718(3) -0.1416(2) 0.0230(10) Uani 1 1 d . . .
H47 H 0.7437 0.8741 -0.1863 0.028 Uiso 1 1 calc R . .
C48 C 0.7255(3) 0.9292(3) -0.1036(2) 0.0223(10) Uani 1 1 d . . .
H48 H 0.7050 0.9803 -0.1162 0.027 Uiso 1 1 calc R . .
C49 C 0.7979(3) 0.7344(3) -0.1334(2) 0.0212(10) Uani 1 1 d . . .
H49 H 0.8147 0.6954 -0.0988 0.025 Uiso 1 1 calc R . .
C50 C 0.7227(4) 0.7003(3) -0.1758(3) 0.0312(12) Uani 1 1 d . . .
H50A H 0.6740 0.6951 -0.1518 0.047 Uiso 1 1 calc R . .
H50B H 0.7379 0.6483 -0.1911 0.047 Uiso 1 1 calc R . .
H50C H 0.7077 0.7356 -0.2120 0.047 Uiso 1 1 calc R . .
C51 C 0.8745(4) 0.7480(3) -0.1685(3) 0.0301(14) Uani 1 1 d . . .
H51A H 0.8599 0.7865 -0.2024 0.045 Uiso 1 1 calc R . .
H51B H 0.8911 0.6980 -0.1867 0.045 Uiso 1 1 calc R . .
H51C H 0.9220 0.7681 -0.1390 0.045 Uiso 1 1 calc R . .
C52 C 0.7208(3) 0.9523(3) 0.0102(2) 0.0209(10) Uani 1 1 d . . .
H52 H 0.7331 0.9218 0.0505 0.025 Uiso 1 1 calc R . .
C53 C 0.6268(3) 0.9747(3) 0.0022(3) 0.0308(12) Uani 1 1 d . . .
H53A H 0.6136 1.0062 -0.0364 0.046 Uiso 1 1 calc R . .
H53B H 0.6143 1.0056 0.0388 0.046 Uiso 1 1 calc R . .
H53C H 0.5920 0.9266 -0.0011 0.046 Uiso 1 1 calc R . .
C54 C 0.7794(4) 1.0240(3) 0.0144(3) 0.0304(12) Uani 1 1 d . . .
H54A H 0.8388 1.0065 0.0190 0.046 Uiso 1 1 calc R . .
H54B H 0.7695 1.0561 0.0511 0.046 Uiso 1 1 calc R . .
H54C H 0.7675 1.0556 -0.0242 0.046 Uiso 1 1 calc R . .
N1 N 0.8617(2) 0.8387(2) 0.08865(18) 0.0149(8) Uani 1 1 d . . .
N2 N 0.6923(2) 0.7780(2) 0.07180(18) 0.0164(8) Uani 1 1 d . . .
N3 N 0.7431(2) 0.6576(2) -0.00912(18) 0.0154(8) Uani 1 1 d . . .
N4 N 0.9119(2) 0.7194(2) 0.00606(17) 0.0132(7) Uani 1 1 d . . .
N5 N 0.9090(2) 0.6655(2) 0.15813(17) 0.0157(8) Uani 1 1 d . . .
N6 N 0.7824(2) 0.6199(2) 0.14623(18) 0.0177(8) Uani 1 1 d . . .
N7 N 0.7393(3) 0.9004(2) -0.04254(18) 0.0176(8) Uani 1 1 d . . .
N8 N 0.7727(2) 0.8084(2) -0.10369(18) 0.0180(8) Uani 1 1 d . . .
Ir1 Ir 0.802329(11) 0.748665(9) 0.039278(8) 0.01038(9) Uani 1 1 d . . .
C55 C 0.5919(6) 0.1925(6) 0.1822(5) 0.083(3) Uani 1 1 d . . .
H55A H 0.6224 0.1567 0.2141 0.100 Uiso 1 1 calc R . .
H55B H 0.6050 0.2476 0.1955 0.100 Uiso 1 1 calc R . .
Cl1 Cl 0.4840(2) 0.17631(17) 0.1779(3) 0.172(2) Uani 1 1 d . . .
Cl2 Cl 0.6264(3) 0.1756(2) 0.10890(15) 0.1354(14) 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
F1 P1 1.693(7) . ?
F1A P1 1.430(9) . ?
F2 P1 1.523(7) . ?
F2A P1 1.521(8) . ?
F3 P1 1.495(7) . ?
F3A P1 1.727(8) . ?
F4 P1 1.649(7) . ?
F4A P1 1.669(9) . ?
F5 P1 1.642(8) . ?
F5A P1 1.545(9) . ?
F6 P1 1.559(8) . ?
F6A P1 1.641(8) . ?
C1 C2 1.394(7) . ?
C1 C20 1.394(7) . ?
C2 C3 1.455(7) . ?
C2 N4 1.388(6) . ?
C3 C4 1.367(7) . ?
C3 C21 1.507(7) . ?
C4 C5 1.450(7) . ?
C4 C23 1.506(7) . ?
C5 C6 1.393(7) . ?
C5 N4 1.377(6) . ?
C6 C7 1.415(7) . ?
C7 C8 1.449(6) . ?
C7 N3 1.373(6) . ?
C8 C9 1.368(7) . ?
C8 C25 1.499(7) . ?
C9 C10 1.461(7) . ?
C9 C27 1.502(7) . ?
C10 C11 1.394(7) . ?
C10 N3 1.368(6) . ?
C11 C12 1.392(7) . ?
C12 C13 1.456(7) . ?
C12 N2 1.379(6) . ?
C13 C14 1.353(7) . ?
C13 C29 1.516(7) . ?
C14 C15 1.452(6) . ?
C14 C31 1.509(7) . ?
C15 C16 1.395(7) . ?
C15 N2 1.374(6) . ?
C16 C17 1.401(7) . ?
C17 C18 1.441(7) . ?
C17 N1 1.379(6) . ?
C18 C19 1.356(7) . ?
C18 C33 1.510(7) . ?
C19 C20 1.450(6) . ?
C19 C35 1.505(6) . ?
C20 N1 1.373(6) . ?
C21 C22 1.504(9) . ?
C23 C24 1.519(8) . ?
C25 C26 1.505(8) . ?
C27 C28 1.525(7) . ?
C29 C30 1.518(8) . ?
C31 C32 1.525(8) . ?
C33 C34 1.536(7) . ?
C35 C36 1.500(8) . ?
C37 N5 1.374(6) . ?
C37 N6 1.368(6) . ?
C37 Ir1 2.151(5) . ?
C38 C39 1.335(7) . ?
C38 N5 1.382(6) . ?
C39 N6 1.375(6) . ?
C40 C41 1.526(7) . ?
C40 C42 1.538(7) . ?
C40 N5 1.483(6) . ?
C43 C44 1.521(7) . ?
C43 C45 1.527(7) . ?
C43 N6 1.478(6) . ?
C46 N7 1.376(6) . ?
C46 N8 1.375(6) . ?
C46 Ir1 2.143(5) . ?
C47 C48 1.333(7) . ?
C47 N8 1.376(6) . ?
C48 N7 1.381(6) . ?
C49 C50 1.518(7) . ?
C49 C51 1.519(7) . ?
C49 N8 1.480(6) . ?
C52 C53 1.527(7) . ?
C52 C54 1.524(7) . ?
C52 N7 1.482(6) . ?
N1 Ir1 2.018(4) . ?
N2 Ir1 2.015(4) . ?
N3 Ir1 2.021(4) . ?
N4 Ir1 2.015(4) . ?
C55 Cl1 1.723(10) . ?
C55 Cl2 1.738(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 P1 F3A 143.8(5) . . ?
F1A P1 F1 39.3(8) . . ?
F1A P1 F2 127.9(9) . . ?
F1A P1 F2A 100.5(10) . . ?
F1A P1 F3 136.7(10) . . ?
F1A P1 F3A 174.4(7) . . ?
F1A P1 F4 47.3(8) . . ?
F1A P1 F4A 95.3(9) . . ?
F1A P1 F5 91.0(5) . . ?
F1A P1 F5A 98.4(7) . . ?
F1A P1 F6 78.1(5) . . ?
F1A P1 F6A 92.7(6) . . ?
F2 P1 F1 89.1(4) . . ?
F2 P1 F3A 54.7(5) . . ?
F2 P1 F4 173.3(5) . . ?
F2 P1 F4A 125.7(6) . . ?
F2 P1 F5 90.3(5) . . ?
F2 P1 F5A 111.1(5) . . ?
F2 P1 F6 96.3(5) . . ?
F2 P1 F6A 65.9(5) . . ?
F2A P1 F1 63.8(5) . . ?
F2A P1 F2 39.7(5) . . ?
F2A P1 F3A 84.2(6) . . ?
F2A P1 F4 133.7(6) . . ?
F2A P1 F4A 163.8(7) . . ?
F2A P1 F5 59.3(6) . . ?
F2A P1 F5A 91.4(6) . . ?
F2A P1 F6 122.1(6) . . ?
F2A P1 F6A 92.8(6) . . ?
F3 P1 F1 175.3(4) . . ?
F3 P1 F2 95.2(5) . . ?
F3 P1 F2A 118.6(6) . . ?
F3 P1 F3A 40.5(4) . . ?
F3 P1 F4 90.2(4) . . ?
F3 P1 F4A 47.9(5) . . ?
F3 P1 F5 93.6(5) . . ?
F3 P1 F5A 65.0(6) . . ?
F3 P1 F6 94.5(5) . . ?
F3 P1 F6A 102.5(5) . . ?
F4 P1 F1 85.4(4) . . ?
F4 P1 F3A 130.6(5) . . ?
F4 P1 F4A 61.0(5) . . ?
F4A P1 F1 130.3(5) . . ?
F4A P1 F3A 79.8(6) . . ?
F5 P1 F1 84.4(5) . . ?
F5 P1 F3A 94.0(5) . . ?
F5 P1 F4 85.4(5) . . ?
F5 P1 F4A 124.1(6) . . ?
F5A P1 F1 111.5(5) . . ?
F5A P1 F3A 84.4(5) . . ?
F5A P1 F4 67.6(5) . . ?
F5A P1 F4A 89.5(6) . . ?
F5A P1 F5 34.7(5) . . ?
F5A P1 F6 146.5(6) . . ?
F5A P1 F6A 167.2(6) . . ?
F6 P1 F1 87.0(4) . . ?
F6 P1 F3A 96.9(4) . . ?
F6 P1 F4 87.3(5) . . ?
F6 P1 F4A 58.1(5) . . ?
F6 P1 F5 169.1(5) . . ?
F6 P1 F6A 31.0(4) . . ?
F6A P1 F1 81.1(4) . . ?
F6A P1 F3A 84.1(5) . . ?
F6A P1 F4 116.9(5) . . ?
F6A P1 F4A 83.1(5) . . ?
F6A P1 F5 152.1(6) . . ?
C2 C1 C20 127.6(4) . . ?
C1 C2 C3 127.2(4) . . ?
N4 C2 C1 123.4(4) . . ?
N4 C2 C3 108.8(4) . . ?
C2 C3 C21 124.6(5) . . ?
C4 C3 C2 106.9(4) . . ?
C4 C3 C21 128.5(5) . . ?
C3 C4 C5 107.6(4) . . ?
C3 C4 C23 126.8(4) . . ?
C5 C4 C23 125.5(4) . . ?
C6 C5 C4 127.0(4) . . ?
N4 C5 C4 109.0(4) . . ?
N4 C5 C6 123.7(4) . . ?
C5 C6 C7 126.2(4) . . ?
C6 C7 C8 126.7(4) . . ?
N3 C7 C6 124.0(4) . . ?
N3 C7 C8 108.8(4) . . ?
C7 C8 C25 125.6(4) . . ?
C9 C8 C7 107.1(4) . . ?
C9 C8 C25 127.2(4) . . ?
C8 C9 C10 107.0(4) . . ?
C8 C9 C27 128.8(4) . . ?
C10 C9 C27 124.2(4) . . ?
C11 C10 C9 126.5(4) . . ?
N3 C10 C9 108.5(4) . . ?
N3 C10 C11 124.5(4) . . ?
C12 C11 C10 126.3(4) . . ?
C11 C12 C13 127.6(5) . . ?
N2 C12 C11 123.7(4) . . ?
N2 C12 C13 108.2(4) . . ?
C12 C13 C29 125.0(5) . . ?
C14 C13 C12 107.9(4) . . ?
C14 C13 C29 127.0(5) . . ?
C13 C14 C15 106.8(4) . . ?
C13 C14 C31 128.2(4) . . ?
C15 C14 C31 124.9(4) . . ?
C16 C15 C14 126.8(4) . . ?
N2 C15 C14 109.2(4) . . ?
N2 C15 C16 123.7(4) . . ?
C15 C16 C17 126.7(4) . . ?
C16 C17 C18 127.0(4) . . ?
N1 C17 C16 123.8(4) . . ?
N1 C17 C18 108.8(4) . . ?
C17 C18 C33 123.8(4) . . ?
C19 C18 C17 107.7(4) . . ?
C19 C18 C33 128.4(4) . . ?
C18 C19 C20 107.0(4) . . ?
C18 C19 C35 128.4(4) . . ?
C20 C19 C35 124.6(4) . . ?
C1 C20 C19 127.5(4) . . ?
N1 C20 C1 123.2(4) . . ?
N1 C20 C19 109.0(4) . . ?
C22 C21 C3 113.6(5) . . ?
C4 C23 C24 113.6(4) . . ?
C8 C25 C26 115.4(5) . . ?
C9 C27 C28 112.9(4) . . ?
C13 C29 C30 111.5(5) . . ?
C14 C31 C32 114.0(4) . . ?
C18 C33 C34 113.1(4) . . ?
C36 C35 C19 112.9(4) . . ?
N5 C37 Ir1 128.5(3) . . ?
N6 C37 N5 102.2(4) . . ?
N6 C37 Ir1 129.2(3) . . ?
C39 C38 N5 106.9(4) . . ?
C38 C39 N6 106.8(4) . . ?
C41 C40 C42 112.6(4) . . ?
N5 C40 C41 110.4(4) . . ?
N5 C40 C42 110.5(4) . . ?
C44 C43 C45 112.2(4) . . ?
N6 C43 C44 109.6(4) . . ?
N6 C43 C45 110.5(4) . . ?
N7 C46 Ir1 129.2(3) . . ?
N8 C46 N7 102.0(4) . . ?
N8 C46 Ir1 128.7(3) . . ?
C48 C47 N8 107.1(4) . . ?
C47 C48 N7 106.9(4) . . ?
C50 C49 C51 112.3(5) . . ?
N8 C49 C50 110.1(4) . . ?
N8 C49 C51 110.8(4) . . ?
C54 C52 C53 112.7(4) . . ?
N7 C52 C53 110.0(4) . . ?
N7 C52 C54 110.0(4) . . ?
C17 N1 Ir1 125.7(3) . . ?
C20 N1 C17 107.4(4) . . ?
C20 N1 Ir1 126.8(3) . . ?
C12 N2 Ir1 126.0(3) . . ?
C15 N2 C12 107.7(4) . . ?
C15 N2 Ir1 126.2(3) . . ?
C7 N3 Ir1 125.8(3) . . ?
C10 N3 C7 108.5(4) . . ?
C10 N3 Ir1 125.7(3) . . ?
C2 N4 Ir1 125.8(3) . . ?
C5 N4 C2 107.5(4) . . ?
C5 N4 Ir1 126.8(3) . . ?
C37 N5 C38 111.7(4) . . ?
C37 N5 C40 129.4(4) . . ?
C38 N5 C40 118.8(4) . . ?
C37 N6 C39 112.3(4) . . ?
C37 N6 C43 128.4(4) . . ?
C39 N6 C43 119.1(4) . . ?
C46 N7 C48 111.8(4) . . ?
C46 N7 C52 129.4(4) . . ?
C48 N7 C52 118.8(4) . . ?
C46 N8 C47 112.1(4) . . ?
C46 N8 C49 128.7(4) . . ?
C47 N8 C49 119.2(4) . . ?
C46 Ir1 C37 179.40(16) . . ?
N1 Ir1 C37 89.64(16) . . ?
N1 Ir1 C46 90.68(16) . . ?
N1 Ir1 N3 179.24(14) . . ?
N2 Ir1 C37 89.79(16) . . ?
N2 Ir1 C46 89.69(16) . . ?
N2 Ir1 N1 90.12(15) . . ?
N2 Ir1 N3 89.80(15) . . ?
N3 Ir1 C37 89.60(16) . . ?
N3 Ir1 C46 90.08(16) . . ?
N4 Ir1 C37 90.57(15) . . ?
N4 Ir1 C46 89.94(16) . . ?
N4 Ir1 N1 90.15(15) . . ?
N4 Ir1 N2 179.55(14) . . ?
N4 Ir1 N3 89.94(15) . . ?
Cl1 C55 Cl2 110.2(6) . . ?

####################################################################### 
# 
# 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_david222_0m-mon
_database_code_depnum_ccdc_archive 'CCDC 1846460'
_audit_update_record             
;
2018-05-31 deposited with the CCDC.
2018-09-28 downloaded from the CCDC.
;
_audit_creation_date             2016-04-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C54 H24 F20 Ir N8, 0.25(C F3 O3 S)'
_chemical_formula_sum            'C54.25 H24 F20.75 Ir N8 O0.75 S0.25'
_chemical_formula_weight         1394.28
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   24.7628(7)
_cell_length_b                   23.6873(7)
_cell_length_c                   39.6486(13)
_cell_angle_alpha                90
_cell_angle_beta                 95.9405(17)
_cell_angle_gamma                90
_cell_volume                     23131.5(12)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    206937
_cell_measurement_temperature    100
_cell_measurement_theta_max      45
_cell_measurement_theta_min      3
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.897
_exptl_absorpt_coefficient_mu    5.567
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.5186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1211 before and 0.0897 after correction.
The Ratio of minimum to maximum transmission is 0.6915.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             10868
_exptl_crystal_recrystallization_method DCM/Et2O
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1664
_diffrn_reflns_av_unetI/netI     0.1121
_diffrn_reflns_Laue_measured_fraction_full 0.580
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            206937
_diffrn_reflns_point_group_measured_fraction_full 0.580
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         50.637
_diffrn_reflns_theta_min         1.794
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.580
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14427
_reflns_number_total             24295
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.726
_refine_diff_density_min         -1.193
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2885
_refine_ls_number_reflns         24295
_refine_ls_number_restraints     2218
_refine_ls_R_factor_all          0.1624
_refine_ls_R_factor_gt           0.1073
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1130P)²+557.6390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2648
_refine_ls_wR_factor_ref         0.2863
_refine_special_details          
'A satisfactory disorder moder for the anions was not found, Solvent mask calculation was applied to remove the disorder electron density.'
_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
 C17C-C18C
 1.38 with sigma of 0.02
 C20C-C19C
 1.48 with sigma of 0.02
 C8C-C9C
 1.38 with sigma of 0.02
 C47C-C46C
 1.31 with sigma of 0.02
 C47A-C46A
 1.32 with sigma of 0.02
 C9B-C8B
 1.36 with sigma of 0.02
 C7B-C8B = C9B-C10B
 1.43 with sigma of 0.02
 N6C-C47C = N5C-C46C
 1.32 with sigma of 0.02
 C9B-C8B
 1.33 with sigma of 0.02
 N7B-C51B = N8B-C52B
 1.36 with sigma of 0.02
 C52B-C51B
 1.36 with sigma of 0.02
 C17C-C19C
 2.24 with sigma of 0.04
 C20C-C18C
 2.24 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C19(H19), C14A(H14A), C51(H51), C13A(H13A), C3C(H3C), C8C(H8C),
 C18(H18), C9C(H9C), C3(H3), C13(H13), C51C(H51C), C9A(H9A), C14(H14),
 C13B(H13B), C14B(H14B), C9B(H9B), C19A(H19A), C8(H8), C18A(H18A), C47A(H47A),
 C4(H4), C9(H9), C3B(H3B), C46B(H46B), C8B(H8B), C18B(H18B), C46(H46), C47(H47),
  C52B(H52B), C8A(H8A), C19B(H19B), C4B(H4B), C13C(H13C), C14C(H14C),
 C52C(H52C), C4C(H4C), C19C(H19C), C46C(H46C), C46A(H46A), C51A(H51A),
 C52A(H52A), C47B(H47B), C51B(H51B), C4A(H4A), C47C(H47C), C52(H52), C18C(H18C)
4.b Fitted hexagon refined as free rotating group:
 C31B(C30B,C29B,C28B,C27B,C32B), C40A(C39A,C44A,C43A,C42A,C41A), C34C(C33C,
 C38C,C37C,C36C,C35C), C31C(C32C,C27C,C28C,C29C,C30C), C37A(C38A,C33A,C34A,C35A,
 C36A), C26A(C25A,C24A,C23A,C22A,C21A), C43(C42,C41,C40,C39,C44), C22C(C23C,
 C24C,C25C,C26C,C21C), C30A(C29A,C28A,C27A,C32A,C31A), C25(C26,C21,C22,C23,C24),
  C36(C37,C38,C33,C34,C35), C37B(C36B,C35B,C34B,C33B,C38B), C32(C31,C30,C29,C28,
 C27), C23B(C24B,C25B,C26B,C21B,C22B), C42C(C43C,C44C,C39C,C40C,C41C),
 C40B(C41B,C42B,C43B,C44B,C39B)
4.c Idealised Me refined as rotating group:
 C53(H53J,H53K,H53L), C48A(H48D,H48E,H48F), C48(H48J,H48K,H48L), C49(H49J,H49K,
 H49L), C49C(H49G,H49H,H49I), C49A(H49D,H49E,H49F), C54A(H54D,H54E,H54F),
 C54B(H54A,H54B,H54C), C48B(H48A,H48B,H48C), C54C(H54G,H54H,H54I), C53C(H53G,
 H53H,H53I), C48C(H48G,H48H,H48I), C49B(H49A,H49B,H49C), C54(H54J,H54K,H54L),
 C53A(H53D,H53E,H53F), C53B(H53A,H53B,H53C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir3 Ir 0.44587(4) 1.23948(4) 0.62217(3) 0.0613(3) Uani 1 1 d . U . . .
Ir2 Ir 0.55876(4) 0.69864(4) 0.64622(3) 0.0520(3) Uani 1 1 d . U . . .
Ir4 Ir 0.99414(4) 0.59103(5) 0.61834(3) 0.0688(4) Uani 1 1 d . U . . .
Ir1 Ir 0.91117(4) 1.12027(4) 0.64289(3) 0.0667(4) Uani 1 1 d . U . . .
S1M S 0.7633(3) 0.9051(3) 0.75755(18) 0.0745(18) Uani 1 1 d . U . . .
N2B N 0.4175(7) 1.2847(7) 0.6589(5) 0.056(4) Uani 1 1 d . U . . .
N1A N 0.6159(7) 0.7323(7) 0.6797(5) 0.055(4) Uani 1 1 d . U . . .
N2A N 0.5184(7) 0.7728(7) 0.6442(5) 0.053(4) Uani 1 1 d . U . . .
N4B N 0.4739(9) 1.1923(9) 0.5859(6) 0.088(4) Uani 1 1 d . U . . .
N4C N 0.9453(9) 0.6381(8) 0.5836(5) 0.077(4) Uani 1 1 d . U . . .
N7 N 0.9993(8) 1.1957(8) 0.6841(6) 0.080(4) Uani 1 1 d . U . . .
C50A C 0.6014(12) 0.7265(14) 0.6072(8) 0.105(6) Uani 1 1 d . U . . .
C2A C 0.6557(9) 0.7041(10) 0.6995(6) 0.062(4) Uani 1 1 d . U . . .
N1 N 0.8718(7) 1.1940(7) 0.6422(5) 0.070(4) Uani 1 1 d . U . . .
N3A N 0.5007(7) 0.6648(7) 0.6137(4) 0.053(4) Uani 1 1 d . U . . .
C45 C 0.8578(12) 1.0868(11) 0.6039(8) 0.089(5) Uani 1 1 d . U . . .
C15A C 0.5059(9) 0.6141(9) 0.5960(5) 0.054(4) Uani 1 1 d . U . . .
N4 N 0.8645(7) 1.0894(7) 0.6750(5) 0.062(4) Uani 1 1 d . U . . .
N2 N 0.9575(7) 1.1512(8) 0.6096(6) 0.080(4) Uani 1 1 d . U . . .
C53 C 1.0006(10) 1.2404(10) 0.6587(7) 0.090(7) Uani 1 1 d . U . . .
H53J H 1.0231 1.2717 0.6683 0.135 Uiso 1 1 calc GR . . . .
H53K H 0.9636 1.2540 0.6522 0.135 Uiso 1 1 calc GR . . . .
H53L H 1.0158 1.2254 0.6387 0.135 Uiso 1 1 calc GR . . . .
C3A C 0.6902(9) 0.7451(9) 0.7198(6) 0.060(4) Uani 1 1 d . U . . .
H3A H 0.7194 0.7368 0.7365 0.072 Uiso 1 1 calc R . . . .
C20 C 0.8330(9) 1.1174(9) 0.6960(6) 0.064(4) Uani 1 1 d . U . . .
N2C N 1.0392(7) 0.5468(8) 0.6510(5) 0.066(4) Uani 1 1 d . U . . .
N3 N 0.9512(7) 1.0463(7) 0.6424(6) 0.077(4) Uani 1 1 d . U . . .
N7C N 1.0317(8) 0.4838(10) 0.5803(5) 0.078(4) Uani 1 1 d . U . . .
N1C N 0.9301(7) 0.5432(8) 0.6244(5) 0.066(4) Uani 1 1 d . U . . .
C16A C 0.5504(9) 0.5787(9) 0.5982(6) 0.056(3) Uani 1 1 d . U . . .
C19 C 0.8075(9) 1.0800(9) 0.7169(7) 0.068(4) Uani 1 1 d . U . . .
H19 H 0.7851 1.0894 0.7341 0.081 Uiso 1 1 calc R . . . .
C45A C 0.5174(10) 0.6735(9) 0.6867(6) 0.065(4) Uani 1 1 d . U . . .
N7A N 0.6563(11) 0.7307(12) 0.6043(6) 0.116(5) Uani 1 1 d . U . . .
C14A C 0.4552(9) 0.6056(9) 0.5752(6) 0.056(4) Uani 1 1 d . U . . .
H14A H 0.4478 0.5764 0.5590 0.068 Uiso 1 1 calc R . . . .
C51 C 1.0356(10) 1.1951(11) 0.7121(8) 0.086(5) Uani 1 1 d . U . . .
H51 H 1.0629 1.2226 0.7177 0.103 Uiso 1 1 calc R . . . .
C50C C 1.0155(10) 0.5381(11) 0.5805(6) 0.071(4) Uani 1 1 d . U . . .
N4A N 0.5984(7) 0.6258(6) 0.6486(4) 0.051(3) Uani 1 1 d . U . . .
N5A N 0.5054(8) 0.7015(8) 0.7145(5) 0.075(4) Uani 1 1 d . U . . .
C48A C 0.5311(12) 0.7540(11) 0.7280(7) 0.100(7) Uani 1 1 d . U . . .
H48D H 0.5704 0.7516 0.7273 0.150 Uiso 1 1 calc GR . . . .
H48E H 0.5231 0.7593 0.7516 0.150 Uiso 1 1 calc GR . . . .
H48F H 0.5167 0.7861 0.7143 0.150 Uiso 1 1 calc GR . . . .
C6C C 0.9713(10) 0.4923(10) 0.6769(7) 0.069(4) Uani 1 1 d . U . . .
C1C C 0.8711(10) 0.5743(11) 0.5786(7) 0.076(4) Uani 1 1 d . U . . .
N8C N 1.0275(8) 0.5517(10) 0.5467(6) 0.080(4) Uani 1 1 d . U . . .
C7C C 1.0244(10) 0.5108(10) 0.6758(7) 0.068(4) Uani 1 1 d . U . . .
C5C C 0.9299(9) 0.5064(10) 0.6535(7) 0.072(4) Uani 1 1 d . U . . .
F10A F 0.5517(6) 0.9054(6) 0.7187(4) 0.087(4) Uani 1 1 d . U . . .
F6A F 0.6748(6) 0.8827(6) 0.6379(5) 0.113(5) Uani 1 1 d . U . . .
C16 C 0.8880(10) 0.9905(10) 0.6704(7) 0.081(4) Uani 1 1 d . U . . .
C5A C 0.6281(9) 0.7886(9) 0.6847(6) 0.057(4) Uani 1 1 d . U . . .
C17A C 0.5958(9) 0.5815(9) 0.6240(5) 0.055(4) Uani 1 1 d . U . . .
C13A C 0.4200(9) 0.6459(9) 0.5825(5) 0.056(4) Uani 1 1 d . U . . .
H13A H 0.3827 0.6489 0.5742 0.067 Uiso 1 1 calc R . . . .
C17 C 0.8571(9) 1.0305(9) 0.6840(7) 0.071(4) Uani 1 1 d . U . . .
F6B F 0.4828(5) 1.4446(5) 0.6872(4) 0.085(4) Uani 1 1 d . U . . .
F7B F 0.5287(6) 1.5135(6) 0.7368(4) 0.113(5) Uani 1 1 d . U . . .
F8B F 0.5957(7) 1.4689(7) 0.7890(5) 0.125(6) Uani 1 1 d . U . . .
F9B F 0.6234(7) 1.3581(7) 0.7882(4) 0.119(5) Uani 1 1 d . U . . .
C31B C 0.5882(7) 1.3776(8) 0.7635(4) 0.091(5) Uani 1 1 d . U . . .
C30B C 0.5754(7) 1.4347(7) 0.7633(4) 0.095(5) Uani 1 1 d G U . . .
C29B C 0.5404(7) 1.4571(5) 0.7370(5) 0.091(5) Uani 1 1 d G U . . .
C28B C 0.5182(7) 1.4224(7) 0.7109(4) 0.082(4) Uani 1 1 d G U . . .
C27B C 0.5310(7) 1.3653(6) 0.7111(4) 0.074(4) Uani 1 1 d G U . . .
C32B C 0.5660(7) 1.3429(5) 0.7374(5) 0.082(4) Uani 1 1 d G U . . .
N3C N 1.0550(9) 0.6393(9) 0.6094(6) 0.087(4) Uani 1 1 d . U . . .
C3C C 0.8507(9) 0.4961(10) 0.6185(7) 0.075(5) Uani 1 1 d . U . . .
H3C H 0.8176 0.4825 0.6070 0.090 Uiso 1 1 calc R . . . .
C2C C 0.8843(9) 0.5375(10) 0.6069(7) 0.070(4) Uani 1 1 d . U . . .
F6C F 0.9964(6) 0.3753(5) 0.6795(4) 0.092(4) Uani 1 1 d . U . . .
F10C F 0.9186(5) 0.5272(6) 0.7336(4) 0.086(4) Uani 1 1 d . U . . .
F7C F 0.9718(7) 0.3046(6) 0.7286(4) 0.112(5) Uani 1 1 d . U . . .
F9C F 0.8980(6) 0.4574(7) 0.7851(4) 0.102(5) Uani 1 1 d . U . . .
F8C F 0.9270(7) 0.3468(7) 0.7825(4) 0.120(5) Uani 1 1 d . U . . .
F11A F 0.3921(6) 0.8074(7) 0.5605(4) 0.108(5) Uani 1 1 d . U . . .
F3A F 0.8192(8) 0.5495(9) 0.7954(5) 0.153(7) Uani 1 1 d . U . . .
F14A F 0.2430(6) 0.7227(8) 0.6400(4) 0.121(5) Uani 1 1 d . U . . .
F5A F 0.7767(5) 0.6614(7) 0.6972(5) 0.104(5) Uani 1 1 d . U . . .
C12C C 1.1068(11) 0.6278(12) 0.6149(7) 0.086(4) Uani 1 1 d . U . . .
F1A F 0.6392(6) 0.5744(6) 0.7514(4) 0.088(4) Uani 1 1 d . U . . .
F15A F 0.3487(6) 0.6976(6) 0.6547(4) 0.099(4) Uani 1 1 d . U . . .
F2A F 0.7118(8) 0.5309(8) 0.7980(5) 0.138(6) Uani 1 1 d . U . . .
F13A F 0.2120(6) 0.7917(7) 0.5843(5) 0.117(5) Uani 1 1 d . U . . .
F4A F 0.8510(6) 0.6166(8) 0.7457(5) 0.140(6) Uani 1 1 d . U . . .
C11A C 0.4334(9) 0.7384(10) 0.6148(6) 0.067(4) Uani 1 1 d . U . . .
F12A F 0.2878(7) 0.8339(7) 0.5462(5) 0.124(5) Uani 1 1 d . U . . .
C10A C 0.4656(9) 0.7785(9) 0.6364(6) 0.062(4) Uani 1 1 d . U . . .
C7A C 0.5371(9) 0.8226(9) 0.6544(6) 0.060(4) Uani 1 1 d . U . . .
C1A C 0.6629(9) 0.6423(10) 0.6991(6) 0.065(4) Uani 1 1 d . U . . .
F17 F 0.9387(6) 0.9265(6) 0.7268(4) 0.102(5) Uani 1 1 d . U . . .
F7A F 0.7102(7) 0.9875(7) 0.6502(5) 0.136(6) Uani 1 1 d . U . . .
F8A F 0.6659(6) 1.0539(6) 0.6965(5) 0.130(6) Uani 1 1 d . U . . .
F9A F 0.5883(6) 1.0115(6) 0.7313(4) 0.114(5) Uani 1 1 d . U . . .
F19 F 0.8222(7) 0.7703(7) 0.7051(6) 0.153(6) Uani 1 1 d . U . . .
C20C C 0.8965(11) 0.6216(10) 0.5701(7) 0.082(4) Uani 1 1 d D U . . .
F18 F 0.9031(8) 0.8199(7) 0.7426(5) 0.143(6) Uani 1 1 d . U . . .
C8C C 1.0705(9) 0.4877(10) 0.6956(7) 0.074(4) Uani 1 1 d D U . . .
H8C H 1.0699 0.4624 0.7141 0.089 Uiso 1 1 calc R . . . .
C18 C 0.8211(8) 1.0299(9) 0.7075(6) 0.064(4) Uani 1 1 d . U . . .
H18 H 0.8072 0.9961 0.7163 0.076 Uiso 1 1 calc R . . . .
C9C C 1.1165(9) 0.5089(10) 0.6827(6) 0.074(4) Uani 1 1 d D U . . .
H9C H 1.1532 0.4988 0.6893 0.089 Uiso 1 1 calc R . . . .
F20A F 0.5291(5) 0.4623(5) 0.6158(3) 0.071(4) Uani 1 1 d . U . . .
F16A F 0.5649(5) 0.5921(5) 0.5304(3) 0.067(3) Uani 1 1 d . U . . .
C40A C 0.5588(6) 0.5418(5) 0.5411(4) 0.055(4) Uani 1 1 d . U . . .
C39A C 0.5485(6) 0.5308(5) 0.5743(3) 0.056(4) Uani 1 1 d G U . . .
C44A C 0.5397(6) 0.4757(6) 0.5844(3) 0.062(4) Uani 1 1 d G U . . .
C43A C 0.5412(6) 0.4316(4) 0.5614(4) 0.064(4) Uani 1 1 d G U . . .
C42A C 0.5515(6) 0.4426(5) 0.5283(3) 0.058(4) Uani 1 1 d G U . . .
C41A C 0.5603(6) 0.4977(6) 0.5181(3) 0.057(4) Uani 1 1 d G U . . .
N5 N 0.8672(10) 1.0638(9) 0.5741(6) 0.095(5) Uani 1 1 d . U . . .
C3 C 0.8142(9) 1.2675(9) 0.6577(7) 0.075(4) Uani 1 1 d . U . . .
H3 H 0.7902 1.2899 0.6694 0.090 Uiso 1 1 calc R . . . .
C13 C 1.0208(10) 0.9839(10) 0.6403(7) 0.086(5) Uani 1 1 d . U . . .
H13 H 1.0550 0.9676 0.6372 0.103 Uiso 1 1 calc R . . . .
C51C C 1.0490(10) 0.4644(12) 0.5525(7) 0.080(5) Uani 1 1 d . U . . .
H51C H 1.0594 0.4267 0.5482 0.096 Uiso 1 1 calc R . . . .
C12 C 1.0040(10) 1.0435(10) 0.6342(8) 0.086(4) Uani 1 1 d . U . . .
C2 C 0.8370(9) 1.2116(9) 0.6672(7) 0.068(4) Uani 1 1 d . U . . .
F17A F 0.5694(5) 0.5066(5) 0.4863(3) 0.070(3) Uani 1 1 d . U . . .
F18A F 0.5507(5) 0.4003(6) 0.5063(3) 0.083(4) Uani 1 1 d . U . . .
F19A F 0.5317(6) 0.3761(5) 0.5714(4) 0.085(4) Uani 1 1 d . U . . .
C11C C 1.1303(10) 0.5826(13) 0.6355(7) 0.087(4) Uani 1 1 d . U . . .
C10C C 1.0966(10) 0.5497(11) 0.6573(7) 0.075(4) Uani 1 1 d . U . . .
F2C F 0.7592(8) 0.5257(9) 0.4739(5) 0.141(6) Uani 1 1 d . U . . .
N6 N 0.8010(10) 1.0899(9) 0.6006(6) 0.095(5) Uani 1 1 d . U . . .
F1C F 0.8615(6) 0.5348(7) 0.5124(4) 0.112(5) Uani 1 1 d . U . . .
F5C F 0.7677(6) 0.6001(7) 0.6038(4) 0.110(5) Uani 1 1 d . U . . .
F3C F 0.6678(6) 0.5542(9) 0.5007(5) 0.136(6) Uani 1 1 d . U . . .
F4C F 0.6717(6) 0.5872(8) 0.5649(5) 0.122(5) Uani 1 1 d . U . . .
F11C F 1.1850(7) 0.5153(10) 0.5928(5) 0.146(6) Uani 1 1 d . U . . .
C34C C 1.2134(8) 0.5438(10) 0.6186(5) 0.120(5) Uani 1 1 d . U . . .
C33C C 1.1887(6) 0.5746(10) 0.6426(6) 0.109(5) Uani 1 1 d G U . . .
C38C C 1.2202(9) 0.5993(10) 0.6697(5) 0.118(5) Uani 1 1 d G U . . .
C37C C 1.2763(8) 0.5933(10) 0.6728(5) 0.128(5) Uani 1 1 d G U . . .
C36C C 1.3010(6) 0.5625(11) 0.6488(7) 0.134(5) Uani 1 1 d G U . . .
C35C C 1.2695(9) 0.5378(10) 0.6217(6) 0.133(5) Uani 1 1 d G U . . .
C1 C 0.8226(9) 1.1760(9) 0.6936(7) 0.071(4) Uani 1 1 d . U . . .
O4M O 0.7484(6) 0.9133(7) 0.7233(4) 0.068(4) Uani 1 1 d . U . . .
F1 F 0.7079(5) 1.1649(6) 0.6879(5) 0.103(5) Uani 1 1 d . U . . .
F2 F 0.6467(7) 1.1997(7) 0.7357(5) 0.133(6) Uani 1 1 d . U . . .
N5C N 0.9286(13) 0.6639(10) 0.6654(6) 0.115(6) Uani 1 1 d D U . . .
C48 C 0.9209(12) 1.0543(11) 0.5609(7) 0.096(7) Uani 1 1 d . U . . .
H48J H 0.9360 1.0906 0.5546 0.144 Uiso 1 1 calc GR . . . .
H48K H 0.9160 1.0297 0.5409 0.144 Uiso 1 1 calc GR . . . .
H48L H 0.9459 1.0363 0.5784 0.144 Uiso 1 1 calc GR . . . .
C49 C 0.7652(12) 1.1049(12) 0.6248(7) 0.103(8) Uani 1 1 d . U . . .
H49J H 0.7511 1.0707 0.6346 0.154 Uiso 1 1 calc GR . . . .
H49K H 0.7349 1.1270 0.6137 0.154 Uiso 1 1 calc GR . . . .
H49L H 0.7847 1.1276 0.6428 0.154 Uiso 1 1 calc GR . . . .
N6C N 1.0114(12) 0.6805(10) 0.6784(7) 0.116(6) Uani 1 1 d D U . . .
C45C C 0.9757(15) 0.6494(14) 0.6555(8) 0.114(6) Uani 1 1 d . U . . .
C9A C 0.4521(9) 0.8401(9) 0.6369(6) 0.063(4) Uani 1 1 d . U . . .
H9A H 0.4175 0.8563 0.6304 0.075 Uiso 1 1 calc R . . . .
C14 C 0.9767(9) 0.9572(10) 0.6513(7) 0.081(5) Uani 1 1 d . U . . .
H14 H 0.9749 0.9184 0.6572 0.098 Uiso 1 1 calc R . . . .
N1B N 0.5189(6) 1.2737(8) 0.6314(5) 0.060(4) Uani 1 1 d . U . . .
C1B C 0.5637(10) 1.2401(11) 0.5834(7) 0.076(4) Uani 1 1 d . U . . .
C10B C 0.3644(9) 1.2898(9) 0.6663(6) 0.066(4) Uani 1 1 d D U . . .
C49C C 1.0724(14) 0.6752(13) 0.6834(8) 0.121(9) Uani 1 1 d . U . . .
H49G H 1.0829 0.6362 0.6791 0.182 Uiso 1 1 calc GR . . . .
H49H H 1.0855 0.6855 0.7068 0.182 Uiso 1 1 calc GR . . . .
H49I H 1.0885 0.7005 0.6677 0.182 Uiso 1 1 calc GR . . . .
C13B C 0.2791(12) 1.1985(13) 0.6039(8) 0.099(5) Uani 1 1 d . U . . .
H13B H 0.2420 1.2074 0.6053 0.119 Uiso 1 1 calc R . . . .
C12B C 0.3260(11) 1.2280(12) 0.6215(8) 0.090(4) Uani 1 1 d . U . . .
C20B C 0.5250(11) 1.2000(11) 0.5729(7) 0.083(4) Uani 1 1 d . U . . .
N3B N 0.3721(8) 1.2085(9) 0.6102(6) 0.090(4) Uani 1 1 d . U . . .
C14B C 0.2968(12) 1.1589(13) 0.5864(8) 0.103(5) Uani 1 1 d . U . . .
H14B H 0.2751 1.1308 0.5745 0.123 Uiso 1 1 calc R . . . .
C9B C 0.3612(8) 1.3259(9) 0.6951(5) 0.066(4) Uani 1 1 d D U . . .
H9B H 0.3292 1.3373 0.7045 0.080 Uiso 1 1 calc R . . . .
C15B C 0.3550(12) 1.1633(13) 0.5875(8) 0.104(4) Uani 1 1 d . U . . .
C5B C 0.5349(8) 1.3107(10) 0.6577(6) 0.060(4) Uani 1 1 d . U . . .
C19A C 0.6586(9) 0.5527(9) 0.6625(6) 0.062(4) Uani 1 1 d . U . . .
H19A H 0.6852 0.5301 0.6752 0.074 Uiso 1 1 calc R . . . .
C8 C 0.9902(10) 1.2041(12) 0.5681(8) 0.096(5) Uani 1 1 d . U . . .
H8 H 0.9923 1.2310 0.5505 0.115 Uiso 1 1 calc R . . . .
C18A C 0.6314(9) 0.5401(10) 0.6336(6) 0.062(4) Uani 1 1 d . U . . .
H18A H 0.6361 0.5066 0.6210 0.075 Uiso 1 1 calc R . . . .
C5 C 0.8709(10) 1.2363(9) 0.6187(7) 0.076(4) Uani 1 1 d . U . . .
C7 C 0.9470(10) 1.1981(11) 0.5888(8) 0.087(4) Uani 1 1 d . U . . .
C10 C 1.0095(10) 1.1294(11) 0.6011(8) 0.092(4) Uani 1 1 d . U . . .
F5 F 0.8635(6) 1.2436(6) 0.7492(4) 0.098(4) Uani 1 1 d . U . . .
F4 F 0.8014(9) 1.2803(8) 0.7950(5) 0.144(6) Uani 1 1 d . U . . .
F3 F 0.6917(8) 1.2626(8) 0.7891(5) 0.141(6) Uani 1 1 d . U . . .
C6B C 0.5019(9) 1.3234(9) 0.6837(6) 0.064(4) Uani 1 1 d . U . . .
C16C C 1.0014(14) 0.7161(12) 0.5779(8) 0.100(4) Uani 1 1 d . U . . .
C20A C 0.6398(9) 0.6090(9) 0.6716(6) 0.056(4) Uani 1 1 d . U . . .
F16C F 1.0516(8) 0.7530(7) 0.5216(4) 0.126(6) Uani 1 1 d . U . . .
C12A C 0.4511(9) 0.6842(9) 0.6061(6) 0.059(4) Uani 1 1 d . U . . .
C31C C 0.9212(7) 0.4396(8) 0.7588(4) 0.089(4) Uani 1 1 d . U . . .
C32C C 0.9332(7) 0.4750(5) 0.7326(5) 0.080(4) Uani 1 1 d G U . . .
C27C C 0.9576(7) 0.4533(6) 0.7054(4) 0.077(4) Uani 1 1 d G U . . .
C28C C 0.9700(7) 0.3962(7) 0.7043(4) 0.085(4) Uani 1 1 d G U . . .
C29C C 0.9580(8) 0.3607(5) 0.7305(5) 0.093(5) Uani 1 1 d G U . . .
C30C C 0.9336(8) 0.3824(7) 0.7577(4) 0.094(5) Uani 1 1 d G U . . .
N8A N 0.5833(10) 0.7517(12) 0.5774(7) 0.120(5) Uani 1 1 d . U . . .
N6A N 0.4840(8) 0.6261(7) 0.6883(5) 0.069(4) Uani 1 1 d . U . . .
C47A C 0.4558(11) 0.6271(9) 0.7168(6) 0.077(5) Uani 1 1 d D U . . .
H47A H 0.4314 0.5991 0.7231 0.092 Uiso 1 1 calc R . . . .
C37A C 0.3022(8) 0.8005(7) 0.5730(4) 0.092(5) Uani 1 1 d . U . . .
C38A C 0.3570(7) 0.7887(7) 0.5813(5) 0.085(4) Uani 1 1 d G U . . .
C33A C 0.3732(5) 0.7545(7) 0.6090(5) 0.076(4) Uani 1 1 d G U . . .
C34A C 0.3347(8) 0.7319(7) 0.6283(4) 0.084(4) Uani 1 1 d G U . . .
C35A C 0.2799(7) 0.7436(8) 0.6199(5) 0.092(5) Uani 1 1 d G U . . .
C36A C 0.2637(5) 0.7779(8) 0.5923(5) 0.094(5) Uani 1 1 d G U . . .
C49A C 0.4805(12) 0.5749(10) 0.6641(6) 0.089(7) Uani 1 1 d . U . . .
H49D H 0.5014 0.5826 0.6450 0.133 Uiso 1 1 calc GR . . . .
H49E H 0.4424 0.5680 0.6557 0.133 Uiso 1 1 calc GR . . . .
H49F H 0.4953 0.5414 0.6764 0.133 Uiso 1 1 calc GR . . . .
C54A C 0.5267(11) 0.7644(16) 0.5625(8) 0.133(9) Uani 1 1 d . U . . .
H54D H 0.5093 0.7296 0.5535 0.200 Uiso 1 1 calc GR . . . .
H54E H 0.5276 0.7920 0.5442 0.200 Uiso 1 1 calc GR . . . .
H54F H 0.5060 0.7798 0.5802 0.200 Uiso 1 1 calc GR . . . .
C15 C 0.9347(10) 0.9964(10) 0.6524(7) 0.080(4) Uani 1 1 d . U . . .
C4 C 0.8357(9) 1.2793(10) 0.6285(7) 0.076(4) Uani 1 1 d . U . . .
H4 H 0.8280 1.3129 0.6158 0.091 Uiso 1 1 calc R . . . .
C11 C 1.0294(11) 1.0807(12) 0.6155(9) 0.100(4) Uani 1 1 d . U . . .
C6 C 0.9024(10) 1.2334(10) 0.5930(7) 0.084(4) Uani 1 1 d . U . . .
C9 C 1.0272(11) 1.1653(12) 0.5780(8) 0.099(5) Uani 1 1 d . U . . .
H9 H 1.0618 1.1629 0.5698 0.118 Uiso 1 1 calc R . . . .
F10B F 0.5790(5) 1.2894(5) 0.7377(4) 0.087(4) Uani 1 1 d . U . . .
N5B N 0.4346(10) 1.1436(10) 0.6729(6) 0.096(5) Uani 1 1 d . U . . .
N6B N 0.5161(9) 1.1504(10) 0.6660(6) 0.096(5) Uani 1 1 d . U . . .
C3B C 0.6036(9) 1.3084(10) 0.6251(6) 0.071(4) Uani 1 1 d . U . . .
H3B H 0.6368 1.3141 0.6155 0.085 Uiso 1 1 calc R . . . .
C50B C 0.4266(11) 1.3058(13) 0.5903(9) 0.093(5) Uani 1 1 d . U . . .
N8B N 0.4140(9) 1.3593(12) 0.5935(7) 0.106(5) Uani 1 1 d D U . . .
C54B C 0.4208(12) 1.3973(13) 0.6245(9) 0.123(9) Uani 1 1 d . U . . .
H54A H 0.3861 1.4002 0.6343 0.184 Uiso 1 1 calc GR . . . .
H54B H 0.4324 1.4349 0.6179 0.184 Uiso 1 1 calc GR . . . .
H54C H 0.4483 1.3812 0.6414 0.184 Uiso 1 1 calc GR . . . .
F4B F 0.6413(7) 1.2841(7) 0.4797(4) 0.114(5) Uani 1 1 d . U . . .
C11B C 0.3205(10) 1.2708(12) 0.6457(7) 0.084(4) Uani 1 1 d . U . . .
F2B F 0.7544(6) 1.2082(7) 0.5705(4) 0.107(5) Uani 1 1 d . U . . .
C46B C 0.4594(12) 1.0974(12) 0.6923(7) 0.098(5) Uani 1 1 d . U . . .
H46B H 0.4436 1.0691 0.7051 0.118 Uiso 1 1 calc R . . . .
C8B C 0.4131(7) 1.3405(9) 0.7062(6) 0.063(4) Uani 1 1 d D U . . .
H8B H 0.4237 1.3631 0.7255 0.076 Uiso 1 1 calc R . . . .
C26A C 0.7606(8) 0.6294(7) 0.7222(5) 0.093(5) Uani 1 1 d . U . . .
C25A C 0.7983(6) 0.6063(9) 0.7468(6) 0.103(5) Uani 1 1 d G U . . .
C24A C 0.7810(8) 0.5729(8) 0.7724(5) 0.108(5) Uani 1 1 d G U . . .
C23A C 0.7259(9) 0.5626(8) 0.7734(5) 0.103(5) Uani 1 1 d G U . . .
C22A C 0.6882(6) 0.5857(8) 0.7488(5) 0.090(5) Uani 1 1 d G U . . .
C21A C 0.7055(7) 0.6192(7) 0.7233(4) 0.079(4) Uani 1 1 d G U . . .
C18B C 0.4844(12) 1.1254(13) 0.5475(8) 0.101(5) Uani 1 1 d . U . . .
H18B H 0.4779 1.0924 0.5341 0.121 Uiso 1 1 calc R . . . .
C48B C 0.3797(13) 1.1449(13) 0.6759(8) 0.121(8) Uani 1 1 d . U . . .
H48A H 0.3703 1.1140 0.6906 0.181 Uiso 1 1 calc GR . . . .
H48B H 0.3595 1.1407 0.6535 0.181 Uiso 1 1 calc GR . . . .
H48C H 0.3703 1.1811 0.6858 0.181 Uiso 1 1 calc GR . . . .
C2B C 0.5597(9) 1.2751(11) 0.6121(7) 0.071(4) Uani 1 1 d . U . . .
C46 C 0.8211(13) 1.0432(12) 0.5561(8) 0.102(5) Uani 1 1 d . U . . .
H46 H 0.8194 1.0199 0.5366 0.122 Uiso 1 1 calc R . . . .
C47 C 0.7797(14) 1.0619(12) 0.5711(8) 0.103(5) Uani 1 1 d . U . . .
H47 H 0.7424 1.0572 0.5633 0.123 Uiso 1 1 calc R . . . .
C52B C 0.3991(12) 1.3944(13) 0.5679(7) 0.113(6) Uani 1 1 d D U . . .
H52B H 0.3937 1.4341 0.5673 0.136 Uiso 1 1 calc R . . . .
C8A C 0.4958(9) 0.8674(10) 0.6477(6) 0.063(4) Uani 1 1 d . U . . .
H8A H 0.5002 0.9070 0.6507 0.076 Uiso 1 1 calc R . . . .
C6A C 0.5904(9) 0.8317(9) 0.6703(6) 0.063(4) Uani 1 1 d . U . . .
C19B C 0.5320(12) 1.1562(11) 0.5480(7) 0.093(5) Uani 1 1 d . U . . .
H19B H 0.5619 1.1501 0.5353 0.111 Uiso 1 1 calc R . . . .
C4B C 0.5891(8) 1.3306(10) 0.6537(6) 0.067(4) Uani 1 1 d . U . . .
H4B H 0.6105 1.3550 0.6688 0.081 Uiso 1 1 calc R . . . .
F12C F 1.2944(9) 0.5013(11) 0.6022(6) 0.177(7) Uani 1 1 d . U . . .
C13C C 1.1400(12) 0.6734(12) 0.6033(7) 0.091(5) Uani 1 1 d . U . . .
H13C H 1.1785 0.6739 0.6041 0.110 Uiso 1 1 calc R . . . .
C15C C 1.0528(13) 0.6940(12) 0.5918(7) 0.092(4) Uani 1 1 d . U . . .
C17C C 0.9555(10) 0.6907(12) 0.5731(7) 0.089(4) Uani 1 1 d D U . . .
C14C C 1.1062(12) 0.7143(13) 0.5912(7) 0.094(5) Uani 1 1 d . U . . .
H14C H 1.1163 0.7504 0.5836 0.113 Uiso 1 1 calc R . . . .
C52C C 1.0491(10) 0.5095(11) 0.5311(7) 0.079(5) Uani 1 1 d . U . . .
H52C H 1.0621 0.5102 0.5093 0.095 Uiso 1 1 calc R . . . .
C4C C 0.8743(9) 0.4786(11) 0.6493(7) 0.078(5) Uani 1 1 d . U . . .
H4C H 0.8592 0.4543 0.6649 0.093 Uiso 1 1 calc R . . . .
C19C C 0.8750(10) 0.6686(10) 0.5480(6) 0.089(5) Uani 1 1 d D U . . .
H19C H 0.8412 0.6696 0.5342 0.107 Uiso 1 1 calc R . . . .
F14C F 1.3069(7) 0.6129(8) 0.7014(5) 0.141(6) Uani 1 1 d . U . . .
F14B F 0.1562(7) 1.2370(8) 0.7024(5) 0.144(6) Uani 1 1 d . U . . .
F11B F 0.2700(6) 1.3728(7) 0.6233(5) 0.120(5) Uani 1 1 d . U . . .
F13C F 1.3549(7) 0.5542(10) 0.6543(5) 0.160(7) Uani 1 1 d . U . . .
F15C F 1.1988(7) 0.6315(8) 0.6922(5) 0.125(6) Uani 1 1 d . U . . .
F12B F 0.1710(7) 1.4029(8) 0.6364(5) 0.145(6) Uani 1 1 d . U . . .
F13B F 0.1105(7) 1.3395(9) 0.6746(6) 0.153(6) Uani 1 1 d . U . . .
C54C C 1.0160(11) 0.6030(12) 0.5289(7) 0.091(7) Uani 1 1 d . U . . .
H54G H 0.9777 0.6128 0.5295 0.137 Uiso 1 1 calc GR . . . .
H54H H 1.0237 0.5985 0.5053 0.137 Uiso 1 1 calc GR . . . .
H54I H 1.0388 0.6333 0.5396 0.137 Uiso 1 1 calc GR . . . .
C53C C 1.0283(11) 0.4428(12) 0.6081(7) 0.088(7) Uani 1 1 d . U . . .
H53G H 1.0571 0.4505 0.6264 0.132 Uiso 1 1 calc GR . . . .
H53H H 1.0325 0.4044 0.5995 0.132 Uiso 1 1 calc GR . . . .
H53I H 0.9928 0.4462 0.6169 0.132 Uiso 1 1 calc GR . . . .
C48C C 0.8768(15) 0.6502(14) 0.6500(8) 0.129(9) Uani 1 1 d . U . . .
H48G H 0.8626 0.6818 0.6358 0.193 Uiso 1 1 calc GR . . . .
H48H H 0.8526 0.6428 0.6676 0.193 Uiso 1 1 calc GR . . . .
H48I H 0.8791 0.6165 0.6360 0.193 Uiso 1 1 calc GR . . . .
C46C C 0.9291(14) 0.7026(12) 0.6893(8) 0.123(6) Uani 1 1 d D U . . .
H46C H 0.8994 0.7170 0.7000 0.147 Uiso 1 1 calc R . . . .
F12 F 1.2295(7) 1.1048(8) 0.6414(6) 0.149(7) Uani 1 1 d . U . . .
F21 F 0.8122(8) 0.9278(7) 0.6339(5) 0.144(6) Uani 1 1 d . U . . .
F11 F 1.1245(6) 1.1279(9) 0.6535(5) 0.137(6) Uani 1 1 d . U . . .
F20 F 0.7762(7) 0.8237(7) 0.6495(6) 0.158(7) Uani 1 1 d . U . . .
F16 F 1.0604(9) 1.0091(10) 0.5659(7) 0.187(8) Uani 1 1 d . U . . .
F13 F 1.2409(7) 1.0318(8) 0.5850(7) 0.169(7) Uani 1 1 d . U . . .
N7B N 0.4140(10) 1.3053(11) 0.5574(8) 0.110(5) Uani 1 1 d D U . . .
F15 F 1.1637(8) 0.9849(9) 0.5534(7) 0.181(7) Uani 1 1 d . U . . .
C46A C 0.4692(10) 0.6749(9) 0.7338(6) 0.078(5) Uani 1 1 d D U . . .
H46A H 0.4568 0.6876 0.7544 0.094 Uiso 1 1 calc R . . . .
C45B C 0.4661(12) 1.1740(12) 0.6551(7) 0.091(5) Uani 1 1 d . U . . .
C51A C 0.6714(14) 0.7576(15) 0.5758(8) 0.124(6) Uani 1 1 d . U . . .
H51A H 0.7070 0.7613 0.5691 0.149 Uiso 1 1 calc R . . . .
C49B C 0.5733(12) 1.1620(15) 0.6536(8) 0.122(9) Uani 1 1 d . U . . .
H49A H 0.5779 1.1383 0.6339 0.183 Uiso 1 1 calc GR . . . .
H49B H 0.6017 1.1530 0.6719 0.183 Uiso 1 1 calc GR . . . .
H49C H 0.5759 1.2019 0.6474 0.183 Uiso 1 1 calc GR . . . .
C43 C 0.8138(8) 0.8494(8) 0.6664(6) 0.124(5) Uani 1 1 d . U . . .
C42 C 0.8380(9) 0.8207(6) 0.6946(6) 0.121(5) Uani 1 1 d G U . . .
C41 C 0.8798(9) 0.8460(8) 0.7154(5) 0.114(5) Uani 1 1 d G U . . .
C40 C 0.8973(7) 0.9000(8) 0.7080(5) 0.102(5) Uani 1 1 d G U . . .
C39 C 0.8730(8) 0.9286(6) 0.6798(6) 0.094(4) Uani 1 1 d G U . . .
C44 C 0.8312(8) 0.9033(8) 0.6590(5) 0.112(5) Uani 1 1 d G U . . .
C52A C 0.6231(13) 0.7781(16) 0.5588(8) 0.127(6) Uani 1 1 d . U . . .
H52A H 0.6180 0.8031 0.5400 0.152 Uiso 1 1 calc R . . . .
C17B C 0.4465(14) 1.1464(13) 0.5681(8) 0.104(4) Uani 1 1 d . U . . .
C22C C 0.8131(6) 0.5485(9) 0.5252(5) 0.097(5) Uani 1 1 d . U . . .
C23C C 0.7634(8) 0.5445(9) 0.5056(4) 0.107(5) Uani 1 1 d G U . . .
C24C C 0.7159(6) 0.5591(9) 0.5193(5) 0.107(5) Uani 1 1 d G U . . .
C25C C 0.7181(6) 0.5777(9) 0.5527(5) 0.103(5) Uani 1 1 d G U . . .
C26C C 0.7678(8) 0.5817(9) 0.5723(4) 0.094(5) Uani 1 1 d G U . . .
C21C C 0.8153(6) 0.5671(9) 0.5586(5) 0.088(4) Uani 1 1 d G U . . .
C47B C 0.5114(12) 1.1060(12) 0.6868(7) 0.098(5) Uani 1 1 d . U . . .
H47B H 0.5411 1.0836 0.6964 0.117 Uiso 1 1 calc R . . . .
C51B C 0.3940(12) 1.3547(11) 0.5426(8) 0.114(6) Uani 1 1 d D U . . .
H51B H 0.3796 1.3601 0.5197 0.136 Uiso 1 1 calc R . . . .
C16B C 0.3966(16) 1.1351(14) 0.5717(9) 0.124(5) Uani 1 1 d . U . . .
C7B C 0.4493(9) 1.3164(9) 0.6843(6) 0.061(4) Uani 1 1 d D U . . .
C30A C 0.6483(8) 1.0016(5) 0.6903(6) 0.102(5) Uani 1 1 d . U . . .
C29A C 0.6694(7) 0.9693(8) 0.6655(5) 0.105(5) Uani 1 1 d G U . . .
C28A C 0.6512(7) 0.9143(8) 0.6594(4) 0.093(5) Uani 1 1 d G U . . .
C27A C 0.6119(7) 0.8918(5) 0.6781(5) 0.079(4) Uani 1 1 d G U . . .
C32A C 0.5908(6) 0.9241(7) 0.7029(5) 0.084(4) Uani 1 1 d G U . . .
C31A C 0.6090(8) 0.9791(7) 0.7090(5) 0.095(5) Uani 1 1 d G U . . .
C4A C 0.6720(8) 0.7972(9) 0.7099(6) 0.054(4) Uani 1 1 d . U . . .
H4A H 0.6860 0.8325 0.7182 0.065 Uiso 1 1 calc R . . . .
C25 C 0.7775(9) 1.2520(8) 0.7694(5) 0.111(5) Uani 1 1 d . U . . .
C26 C 0.8106(6) 1.2314(8) 0.7460(6) 0.096(5) Uani 1 1 d G U . . .
C21 C 0.7881(7) 1.2016(8) 0.7178(5) 0.084(4) Uani 1 1 d G U . . .
C22 C 0.7324(8) 1.1923(8) 0.7130(5) 0.093(5) Uani 1 1 d G U . . .
C23 C 0.6993(6) 1.2128(8) 0.7365(6) 0.103(5) Uani 1 1 d G U . . .
C24 C 0.7218(8) 1.2427(8) 0.7647(5) 0.109(5) Uani 1 1 d G U . . .
C47C C 0.9813(13) 0.7166(13) 0.6945(8) 0.124(6) Uani 1 1 d D U . . .
H47C H 0.9953 0.7478 0.7078 0.148 Uiso 1 1 calc R . . . .
F20C F 0.9481(10) 0.8064(9) 0.6075(5) 0.169(7) Uani 1 1 d . U . . .
C36 C 1.1954(7) 1.0431(10) 0.5970(7) 0.145(6) Uani 1 1 d . U . . .
C37 C 1.1513(10) 1.0211(10) 0.5766(6) 0.148(6) Uani 1 1 d G U . . .
C38 C 1.0988(8) 1.0345(10) 0.5832(6) 0.140(5) Uani 1 1 d G U . . .
C33 C 1.0903(7) 1.0698(10) 0.6102(7) 0.122(5) Uani 1 1 d G U . . .
C34 C 1.1344(10) 1.0917(9) 0.6305(6) 0.128(5) Uani 1 1 d G U . . .
C35 C 1.1869(8) 1.0784(10) 0.6240(6) 0.137(5) Uani 1 1 d G U . . .
F9 F 0.8315(6) 1.2925(7) 0.4782(5) 0.116(5) Uani 1 1 d . U . . .
F6 F 0.9315(6) 1.3508(6) 0.6016(5) 0.108(5) Uani 1 1 d . U . . .
F10 F 0.8522(6) 1.2123(6) 0.5262(4) 0.105(5) Uani 1 1 d . U . . .
F8 F 0.8619(6) 1.4001(7) 0.4908(4) 0.115(5) Uani 1 1 d . U . . .
F15B F 0.2552(7) 1.2081(7) 0.6887(5) 0.119(5) Uani 1 1 d . U . . .
F7 F 0.9121(7) 1.4291(7) 0.5520(5) 0.124(6) Uani 1 1 d . U . . .
C37B C 0.1837(8) 1.2696(10) 0.6817(5) 0.119(5) Uani 1 1 d . U . . .
C36B C 0.1617(6) 1.3197(10) 0.6683(6) 0.120(5) Uani 1 1 d G U . . .
C35B C 0.1913(8) 1.3531(8) 0.6479(6) 0.117(5) Uani 1 1 d G U . . .
C34B C 0.2428(8) 1.3363(9) 0.6410(5) 0.108(5) Uani 1 1 d G U . . .
C33B C 0.2647(6) 1.2861(9) 0.6545(6) 0.098(4) Uani 1 1 d G U . . .
C38B C 0.2352(8) 1.2528(8) 0.6748(6) 0.110(5) Uani 1 1 d G U . . .
N8 N 0.9863(8) 1.1206(8) 0.7115(6) 0.081(4) Uani 1 1 d . U . . .
C50 C 0.9681(9) 1.1463(10) 0.6836(8) 0.076(5) Uani 1 1 d . U . . .
C32 C 0.8672(8) 1.2645(6) 0.5337(6) 0.101(5) Uani 1 1 d . U . . .
C31 C 0.8567(8) 1.3048(10) 0.5084(5) 0.106(5) Uani 1 1 d G U . . .
C30 C 0.8708(8) 1.3609(8) 0.5148(5) 0.104(5) Uani 1 1 d G U . . .
C29 C 0.8954(8) 1.3766(6) 0.5465(6) 0.107(5) Uani 1 1 d G U . . .
C28 C 0.9059(8) 1.3363(9) 0.5718(5) 0.102(5) Uani 1 1 d G U . . .
C27 C 0.8918(8) 1.2802(8) 0.5654(5) 0.094(4) Uani 1 1 d G U . . .
C54 C 0.9649(10) 1.0711(10) 0.7265(8) 0.094(7) Uani 1 1 d . U . . .
H54J H 0.9260 1.0762 0.7282 0.140 Uiso 1 1 calc GR . . . .
H54K H 0.9838 1.0652 0.7492 0.140 Uiso 1 1 calc GR . . . .
H54L H 0.9704 1.0381 0.7123 0.140 Uiso 1 1 calc GR . . . .
C53A C 0.6998(11) 0.7068(15) 0.6266(7) 0.111(8) Uani 1 1 d . U . . .
H53D H 0.7043 0.7283 0.6478 0.166 Uiso 1 1 calc GR . . . .
H53E H 0.7335 0.7083 0.6156 0.166 Uiso 1 1 calc GR . . . .
H53F H 0.6912 0.6674 0.6314 0.166 Uiso 1 1 calc GR . . . .
C52 C 1.0269(10) 1.1501(10) 0.7304(8) 0.088(5) Uani 1 1 d . U . . .
H52 H 1.0448 1.1402 0.7520 0.106 Uiso 1 1 calc R . . . .
F5B F 0.5555(6) 1.2820(6) 0.5166(4) 0.089(4) Uani 1 1 d . U . . .
F1B F 0.6694(6) 1.2023(7) 0.6081(4) 0.098(5) Uani 1 1 d . U . . .
O6M O 0.8215(7) 0.9185(8) 0.7689(5) 0.097(5) Uani 1 1 d . U . . .
O5M O 0.7504(6) 0.8484(7) 0.7700(4) 0.082(5) Uani 1 1 d . U . . .
F3B F 0.7392(7) 1.2483(8) 0.5059(4) 0.120(5) Uani 1 1 d . U . . .
C23B C 0.6490(8) 1.2655(8) 0.5110(4) 0.092(5) Uani 1 1 d . U . . .
C24B C 0.6994(6) 1.2469(8) 0.5255(5) 0.089(5) Uani 1 1 d G U . . .
C25B C 0.7050(6) 1.2257(8) 0.5583(5) 0.090(5) Uani 1 1 d G U . . .
C26B C 0.6602(7) 1.2230(8) 0.5767(4) 0.086(4) Uani 1 1 d G U . . .
C21B C 0.6098(6) 1.2416(8) 0.5622(4) 0.083(4) Uani 1 1 d G U . . .
C22B C 0.6042(6) 1.2628(8) 0.5293(4) 0.086(4) Uani 1 1 d G U . . .
F1M F 0.6726(6) 0.9430(6) 0.7715(4) 0.097(4) Uani 1 1 d . U . . .
F3M F 0.7381(7) 0.9521(7) 0.8134(4) 0.110(5) Uani 1 1 d . U . . .
F2M F 0.7342(7) 1.0064(6) 0.7700(4) 0.104(5) Uani 1 1 d . U . . .
C1M C 0.7289(12) 0.9511(12) 0.7777(8) 0.088(4) Uani 1 1 d . U . . .
C18C C 0.9112(11) 0.7080(11) 0.5513(7) 0.095(5) Uani 1 1 d D U . . .
H18C H 0.9080 0.7437 0.5403 0.114 Uiso 1 1 calc R . . . .
F17C F 1.0536(10) 0.8592(9) 0.4972(5) 0.159(7) Uani 1 1 d . U . . .
F19C F 0.9329(11) 0.9121(9) 0.5827(6) 0.181(8) Uani 1 1 d . U . . .
F18C F 0.9925(10) 0.9398(8) 0.5277(6) 0.174(7) Uani 1 1 d . U . . .
C42C C 0.9991(12) 0.8881(8) 0.5386(7) 0.145(6) Uani 1 1 d . U . . .
C43C C 0.9710(11) 0.8747(9) 0.5661(7) 0.145(6) Uani 1 1 d G U . . .
C44C C 0.9741(10) 0.8204(11) 0.5795(5) 0.135(5) Uani 1 1 d G U . . .
C39C C 1.0052(11) 0.7796(8) 0.5654(6) 0.121(5) Uani 1 1 d G U . . .
C40C C 1.0333(10) 0.7930(10) 0.5379(6) 0.129(5) Uani 1 1 d G U . . .
C41C C 1.0303(11) 0.8473(11) 0.5245(6) 0.139(6) Uani 1 1 d G U . . .
F20B F 0.3382(12) 1.1386(12) 0.5060(7) 0.213(9) Uani 1 1 d . U . . .
F18B F 0.3146(15) 0.9406(13) 0.5009(8) 0.270(10) Uani 1 1 d . U . . .
F19B F 0.2982(14) 1.0529(14) 0.4677(8) 0.255(10) Uani 1 1 d . U . . .
C40B C 0.3802(14) 1.0294(17) 0.5664(7) 0.194(6) Uani 1 1 d . U . . .
C41B C 0.3607(16) 0.9821(11) 0.5483(11) 0.218(7) Uani 1 1 d G U . . .
C42B C 0.3333(15) 0.9882(14) 0.5161(10) 0.224(7) Uani 1 1 d G U . . .
C43B C 0.3253(14) 1.0416(18) 0.5020(7) 0.215(7) Uani 1 1 d G U . . .
C44B C 0.3448(15) 1.0889(12) 0.5201(10) 0.191(6) Uani 1 1 d G U . . .
C39B C 0.3723(13) 1.0828(13) 0.5523(9) 0.169(5) Uani 1 1 d G U . . .
F16B F 0.4011(13) 1.0270(10) 0.5964(7) 0.219(9) Uani 1 1 d . U . . .
F17B F 0.3630(15) 0.9312(12) 0.5645(9) 0.258(10) Uani 1 1 d . U . . .
C53B C 0.4078(15) 1.2557(15) 0.5330(10) 0.147(10) Uani 1 1 d . U . . .
H53A H 0.4433 1.2458 0.5259 0.220 Uiso 1 1 calc GR . . . .
H53B H 0.3830 1.2660 0.5131 0.220 Uiso 1 1 calc GR . . . .
H53C H 0.3930 1.2232 0.5443 0.220 Uiso 1 1 calc GR . . . .


_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
Ir3 N2B 1.995(17) . ?
Ir3 N4B 2.00(2) . ?
Ir3 N1B 1.980(17) . ?
Ir3 N3B 1.98(2) . ?
Ir3 C50B 2.04(3) . ?
Ir3 C45B 2.05(3) . ?
Ir2 N1A 2.002(16) . ?
Ir2 N2A 2.018(16) . ?
Ir2 C50A 2.07(3) . ?
Ir2 N3A 1.997(15) . ?
Ir2 C45A 2.08(2) . ?
Ir2 N4A 1.981(15) . ?
Ir4 N4C 2.06(2) . ?
Ir4 N2C 1.93(2) . ?
Ir4 N1C 1.983(17) . ?
Ir4 C50C 2.06(2) . ?
Ir4 N3C 1.95(2) . ?
Ir4 C45C 2.10(3) . ?
Ir1 N1 2.000(17) . ?
Ir1 C45 2.08(3) . ?
Ir1 N4 1.949(17) . ?
Ir1 N2 1.977(17) . ?
Ir1 N3 2.014(17) . ?
Ir1 C50 2.12(3) . ?
S1M O4M 1.382(15) . ?
S1M O6M 1.498(17) . ?
S1M O5M 1.477(16) . ?
S1M C1M 1.64(3) . ?
N2B C10B 1.38(3) . ?
N2B C7B 1.43(3) . ?
N1A C2A 1.37(3) . ?
N1A C5A 1.38(3) . ?
N2A C10A 1.32(3) . ?
N2A C7A 1.31(3) . ?
N4B C20B 1.43(3) . ?
N4B C17B 1.43(3) . ?
N4C C20C 1.33(3) . ?
N4C C17C 1.35(3) . ?
N7 C53 1.46(3) . ?
N7 C51 1.35(3) . ?
N7 C50 1.40(3) . ?
C50A N7A 1.38(3) . ?
C50A N8A 1.36(3) . ?
C2A C3A 1.48(3) . ?
C2A C1A 1.47(3) . ?
N1 C2 1.44(3) . ?
N1 C5 1.37(3) . ?
N3A C15A 1.40(2) . ?
N3A C12A 1.32(2) . ?
C45 N5 1.34(3) . ?
C45 N6 1.40(3) . ?
C15A C16A 1.38(3) . ?
C15A C14A 1.44(3) . ?
N4 C20 1.37(3) . ?
N4 C17 1.46(3) . ?
N2 C7 1.39(3) . ?
N2 C10 1.46(3) . ?
C3A C4A 1.36(3) . ?
C20 C19 1.40(3) . ?
C20 C1 1.41(3) . ?
N2C C7C 1.38(3) . ?
N2C C10C 1.42(3) . ?
N3 C12 1.38(3) . ?
N3 C15 1.32(3) . ?
N7C C50C 1.35(3) . ?
N7C C51C 1.31(3) . ?
N7C C53C 1.48(3) . ?
N1C C5C 1.45(3) . ?
N1C C2C 1.27(3) . ?
C16A C17A 1.44(3) . ?
C16A C39A 1.48(2) . ?
C19 C18 1.30(3) . ?
C45A N5A 1.34(3) . ?
C45A N6A 1.40(3) . ?
N7A C51A 1.38(3) . ?
N7A C53A 1.44(3) . ?
C14A C13A 1.34(3) . ?
C51 C52 1.32(3) . ?
C50C N8C 1.44(3) . ?
N4A C17A 1.43(2) . ?
N4A C20A 1.36(3) . ?
N5A C48A 1.47(3) . ?
N5A C46A 1.39(3) . ?
C6C C7C 1.39(3) . ?
C6C C5C 1.35(3) . ?
C6C C27C 1.52(3) . ?
C1C C2C 1.43(3) . ?
C1C C20C 1.35(3) . ?
C1C C21C 1.53(3) . ?
N8C C52C 1.32(3) . ?
N8C C54C 1.42(3) . ?
C7C C8C 1.43(3) . ?
C5C C4C 1.52(3) . ?
F10A C32A 1.284(19) . ?
F6A C28A 1.32(2) . ?
C16 C17 1.36(3) . ?
C16 C15 1.43(3) . ?
C16 C39 1.57(3) . ?
C5A C6A 1.46(3) . ?
C5A C4A 1.41(3) . ?
C17A C18A 1.35(3) . ?
C13A C12A 1.46(3) . ?
C17 C18 1.35(3) . ?
F6B C28B 1.327(17) . ?
F7B C29B 1.365(17) . ?
F8B C30B 1.356(19) . ?
F9B C31B 1.325(18) . ?
C31B C30B 1.3900 . ?
C31B C32B 1.3900 . ?
C30B C29B 1.3900 . ?
C29B C28B 1.3900 . ?
C28B C27B 1.3900 . ?
C27B C32B 1.3900 . ?
C27B C6B 1.59(3) . ?
C32B F10B 1.307(16) . ?
N3C C12C 1.31(3) . ?
N3C C15C 1.47(3) . ?
C3C C2C 1.40(3) . ?
C3C C4C 1.36(3) . ?
F6C C28C 1.332(18) . ?
F10C C32C 1.289(17) . ?
F7C C29C 1.377(18) . ?
F9C C31C 1.313(18) . ?
F8C C30C 1.320(18) . ?
F11A C38A 1.34(2) . ?
F3A C24A 1.36(2) . ?
F14A C35A 1.37(2) . ?
F5A C26A 1.34(2) . ?
C12C C11C 1.43(4) . ?
C12C C13C 1.46(3) . ?
F1A C22A 1.257(18) . ?
F15A C34A 1.343(19) . ?
F2A C23A 1.31(2) . ?
F13A C36A 1.327(18) . ?
F4A C25A 1.33(2) . ?
C11A C10A 1.46(3) . ?
C11A C12A 1.41(3) . ?
C11A C33A 1.53(2) . ?
F12A C37A 1.34(2) . ?
C10A C9A 1.50(3) . ?
C7A C8A 1.48(3) . ?
C7A C6A 1.42(3) . ?
C1A C20A 1.42(3) . ?
C1A C21A 1.46(3) . ?
F17 C40 1.36(2) . ?
F7A C29A 1.31(2) . ?
F8A C30A 1.327(18) . ?
F9A C31A 1.31(2) . ?
F19 C42 1.34(2) . ?
C20C C19C 1.483(18) . ?
F18 C41 1.32(2) . ?
C8C C9C 1.389(18) . ?
C9C C10C 1.45(3) . ?
F20A C44A 1.337(15) . ?
F16A C40A 1.279(15) . ?
C40A C39A 1.3900 . ?
C40A C41A 1.3900 . ?
C39A C44A 1.3900 . ?
C44A C43A 1.3900 . ?
C43A C42A 1.3900 . ?
C43A F19A 1.400(16) . ?
C42A C41A 1.3900 . ?
C42A F18A 1.327(15) . ?
C41A F17A 1.319(15) . ?
N5 C48 1.50(3) . ?
N5 C46 1.37(3) . ?
C3 C2 1.47(3) . ?
C3 C4 1.36(3) . ?
C13 C12 1.49(3) . ?
C13 C14 1.37(3) . ?
C51C C52C 1.37(3) . ?
C12 C11 1.35(3) . ?
C2 C1 1.42(3) . ?
C11C C10C 1.48(3) . ?
C11C C33C 1.46(3) . ?
F2C C23C 1.33(2) . ?
N6 C49 1.42(3) . ?
N6 C47 1.40(3) . ?
F1C C22C 1.387(19) . ?
F5C C26C 1.32(2) . ?
F3C C24C 1.339(19) . ?
F4C C25C 1.311(19) . ?
F11C C34C 1.36(2) . ?
C34C C33C 1.3900 . ?
C34C C35C 1.3900 . ?
C33C C38C 1.3900 . ?
C38C C37C 1.3900 . ?
C38C F15C 1.32(2) . ?
C37C C36C 1.3900 . ?
C37C F14C 1.38(2) . ?
C36C C35C 1.3900 . ?
C36C F13C 1.34(2) . ?
C35C F12C 1.35(3) . ?
C1 C21 1.48(3) . ?
F1 C22 1.29(2) . ?
F2 C23 1.34(2) . ?
N5C C45C 1.31(4) . ?
N5C C48C 1.40(4) . ?
N5C C46C 1.316(18) . ?
N6C C45C 1.41(4) . ?
N6C C49C 1.51(4) . ?
N6C C47C 1.340(18) . ?
C9A C8A 1.29(3) . ?
C14 C15 1.40(3) . ?
N1B C5B 1.39(3) . ?
N1B C2B 1.33(3) . ?
C1B C20B 1.38(3) . ?
C1B C2B 1.42(3) . ?
C1B C21B 1.49(3) . ?
C10B C9B 1.433(18) . ?
C10B C11B 1.37(3) . ?
C13B C12B 1.47(4) . ?
C13B C14B 1.27(4) . ?
C12B N3B 1.35(3) . ?
C12B C11B 1.41(4) . ?
C20B C19B 1.45(3) . ?
N3B C15B 1.43(3) . ?
C14B C15B 1.44(4) . ?
C9B C8B 1.359(13) . ?
C15B C16B 1.43(4) . ?
C5B C6B 1.41(3) . ?
C5B C4B 1.45(3) . ?
C19A C18A 1.30(3) . ?
C19A C20A 1.47(3) . ?
C8 C7 1.42(3) . ?
C8 C9 1.33(3) . ?
C5 C4 1.42(3) . ?
C5 C6 1.35(3) . ?
C7 C6 1.41(3) . ?
C10 C11 1.36(4) . ?
C10 C9 1.36(3) . ?
F5 C26 1.333(19) . ?
F4 C25 1.31(3) . ?
F3 C24 1.37(2) . ?
C6B C7B 1.31(3) . ?
C16C C15C 1.43(4) . ?
C16C C17C 1.28(4) . ?
C16C C39C 1.59(3) . ?
F16C C40C 1.26(2) . ?
C31C C32C 1.3900 . ?
C31C C30C 1.3900 . ?
C32C C27C 1.3900 . ?
C27C C28C 1.3900 . ?
C28C C29C 1.3900 . ?
C29C C30C 1.3900 . ?
N8A C54A 1.49(3) . ?
N8A C52A 1.43(4) . ?
N6A C47A 1.39(3) . ?
N6A C49A 1.54(3) . ?
C47A C46A 1.341(17) . ?
C37A C38A 1.3900 . ?
C37A C36A 1.3900 . ?
C38A C33A 1.3900 . ?
C33A C34A 1.3900 . ?
C34A C35A 1.3900 . ?
C35A C36A 1.3900 . ?
C11 C33 1.57(3) . ?
C6 C27 1.56(3) . ?
N5B C46B 1.44(3) . ?
N5B C48B 1.38(3) . ?
N5B C45B 1.32(3) . ?
N6B C45B 1.39(3) . ?
N6B C49B 1.57(3) . ?
N6B C47B 1.35(3) . ?
C3B C2B 1.40(3) . ?
C3B C4B 1.34(3) . ?
C50B N8B 1.31(3) . ?
C50B N7B 1.31(4) . ?
N8B C54B 1.52(4) . ?
N8B C52B 1.334(18) . ?
F4B C23B 1.312(19) . ?
C11B C33B 1.50(3) . ?
F2B C25B 1.333(19) . ?
C46B C47B 1.34(4) . ?
C8B C7B 1.429(17) . ?
C26A C25A 1.3900 . ?
C26A C21A 1.3900 . ?
C25A C24A 1.3900 . ?
C24A C23A 1.3900 . ?
C23A C22A 1.3900 . ?
C22A C21A 1.3900 . ?
C18B C19B 1.38(4) . ?
C18B C17B 1.40(4) . ?
C46 C47 1.31(4) . ?
C52B C51B 1.370(19) . ?
C6A C27A 1.54(2) . ?
C13C C14C 1.34(4) . ?
C15C C14C 1.41(4) . ?
C17C C18C 1.387(18) . ?
C19C C18C 1.29(3) . ?
F14B C37B 1.36(2) . ?
F11B C34B 1.34(2) . ?
F12B C35B 1.34(2) . ?
F13B C36B 1.40(2) . ?
C46C C47C 1.332(19) . ?
F12 C35 1.35(3) . ?
F21 C44 1.20(2) . ?
F11 C34 1.29(3) . ?
F20 C43 1.25(2) . ?
F16 C38 1.26(3) . ?
F13 C36 1.30(2) . ?
N7B C51B 1.378(18) . ?
N7B C53B 1.52(4) . ?
F15 C37 1.32(2) . ?
C51A C52A 1.40(4) . ?
C43 C42 1.3900 . ?
C43 C44 1.3900 . ?
C42 C41 1.3900 . ?
C41 C40 1.3900 . ?
C40 C39 1.3900 . ?
C39 C44 1.3900 . ?
C17B C16B 1.29(4) . ?
C22C C23C 1.3900 . ?
C22C C21C 1.3900 . ?
C23C C24C 1.3900 . ?
C24C C25C 1.3900 . ?
C25C C26C 1.3900 . ?
C26C C21C 1.3900 . ?
C16B C39B 1.55(4) . ?
C30A C29A 1.3900 . ?
C30A C31A 1.3900 . ?
C29A C28A 1.3900 . ?
C28A C27A 1.3900 . ?
C27A C32A 1.3900 . ?
C32A C31A 1.3900 . ?
C25 C26 1.3900 . ?
C25 C24 1.3900 . ?
C26 C21 1.3900 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
F20C C44C 1.38(3) . ?
C36 C37 1.3900 . ?
C36 C35 1.3900 . ?
C37 C38 1.3900 . ?
C38 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
F9 C31 1.32(2) . ?
F6 C28 1.33(2) . ?
F10 C32 1.31(2) . ?
F8 C30 1.331(18) . ?
F15B C38B 1.27(2) . ?
F7 C29 1.32(2) . ?
C37B C36B 1.3900 . ?
C37B C38B 1.3900 . ?
C36B C35B 1.3900 . ?
C35B C34B 1.3900 . ?
C34B C33B 1.3900 . ?
C33B C38B 1.3900 . ?
N8 C50 1.30(3) . ?
N8 C54 1.44(3) . ?
N8 C52 1.38(3) . ?
C32 C31 1.3900 . ?
C32 C27 1.3900 . ?
C31 C30 1.3900 . ?
C30 C29 1.3900 . ?
C29 C28 1.3900 . ?
C28 C27 1.3900 . ?
F5B C22B 1.339(18) . ?
F1B C26B 1.335(18) . ?
F3B C24B 1.315(18) . ?
C23B C24B 1.3900 . ?
C23B C22B 1.3900 . ?
C24B C25B 1.3900 . ?
C25B C26B 1.3900 . ?
C26B C21B 1.3900 . ?
C21B C22B 1.3900 . ?
F1M C1M 1.40(3) . ?
F3M C1M 1.41(3) . ?
F2M C1M 1.36(3) . ?
F17C C41C 1.31(3) . ?
F19C C43C 1.50(3) . ?
F18C C42C 1.30(2) . ?
C42C C43C 1.3900 . ?
C42C C41C 1.3900 . ?
C43C C44C 1.3900 . ?
C44C C39C 1.3900 . ?
C39C C40C 1.3900 . ?
C40C C41C 1.3900 . ?
F20B C44B 1.30(4) . ?
F18B C42B 1.34(3) . ?
F19B C43B 1.48(4) . ?
C40B C41B 1.3900 . ?
C40B C39B 1.3900 . ?
C40B F16B 1.25(3) . ?
C41B C42B 1.3900 . ?
C41B F17B 1.36(4) . ?
C42B C43B 1.3900 . ?
C43B C44B 1.3900 . ?
C44B C39B 1.3900 . ?

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
N2B Ir3 N4B 178.5(8) . . ?
N2B Ir3 C50B 87.9(10) . . ?
N2B Ir3 C45B 91.3(9) . . ?
N4B Ir3 C50B 93.5(11) . . ?
N4B Ir3 C45B 87.4(10) . . ?
N1B Ir3 N2B 91.7(7) . . ?
N1B Ir3 N4B 89.0(8) . . ?
N1B Ir3 N3B 176.1(9) . . ?
N1B Ir3 C50B 87.1(10) . . ?
N1B Ir3 C45B 91.9(10) . . ?
N3B Ir3 N2B 89.3(8) . . ?
N3B Ir3 N4B 90.1(9) . . ?
N3B Ir3 C50B 89.2(11) . . ?
N3B Ir3 C45B 91.8(11) . . ?
C50B Ir3 C45B 178.7(13) . . ?
N1A Ir2 N2A 89.6(7) . . ?
N1A Ir2 C50A 89.4(10) . . ?
N1A Ir2 C45A 88.4(8) . . ?
N2A Ir2 C50A 88.9(10) . . ?
N2A Ir2 C45A 89.9(8) . . ?
C50A Ir2 C45A 177.5(12) . . ?
N3A Ir2 N1A 178.6(7) . . ?
N3A Ir2 N2A 90.2(7) . . ?
N3A Ir2 C50A 92.0(10) . . ?
N3A Ir2 C45A 90.2(8) . . ?
N4A Ir2 N1A 90.2(7) . . ?
N4A Ir2 N2A 179.6(7) . . ?
N4A Ir2 C50A 91.4(10) . . ?
N4A Ir2 N3A 90.1(7) . . ?
N4A Ir2 C45A 89.7(8) . . ?
N4C Ir4 C50C 91.1(9) . . ?
N4C Ir4 C45C 87.6(11) . . ?
N2C Ir4 N4C 179.4(8) . . ?
N2C Ir4 N1C 91.3(8) . . ?
N2C Ir4 C50C 89.1(9) . . ?
N2C Ir4 N3C 92.1(9) . . ?
N2C Ir4 C45C 92.3(11) . . ?
N1C Ir4 N4C 88.2(8) . . ?
N1C Ir4 C50C 90.5(9) . . ?
N1C Ir4 C45C 93.3(11) . . ?
C50C Ir4 C45C 176.0(12) . . ?
N3C Ir4 N4C 88.4(9) . . ?
N3C Ir4 N1C 176.2(9) . . ?
N3C Ir4 C50C 87.9(9) . . ?
N3C Ir4 C45C 88.3(12) . . ?
N1 Ir1 C45 93.0(9) . . ?
N1 Ir1 N3 178.7(9) . . ?
N1 Ir1 C50 92.3(9) . . ?
C45 Ir1 C50 174.5(10) . . ?
N4 Ir1 N1 90.9(7) . . ?
N4 Ir1 C45 88.2(10) . . ?
N4 Ir1 N2 178.9(9) . . ?
N4 Ir1 N3 90.3(7) . . ?
N4 Ir1 C50 90.3(9) . . ?
N2 Ir1 N1 89.0(8) . . ?
N2 Ir1 C45 90.7(11) . . ?
N2 Ir1 N3 89.8(8) . . ?
N2 Ir1 C50 90.9(10) . . ?
N3 Ir1 C45 86.4(10) . . ?
N3 Ir1 C50 88.3(9) . . ?
O4M S1M O6M 114.6(10) . . ?
O4M S1M O5M 114.3(10) . . ?
O4M S1M C1M 106.5(14) . . ?
O6M S1M C1M 104.1(14) . . ?
O5M S1M O6M 109.2(11) . . ?
O5M S1M C1M 107.4(13) . . ?
C10B N2B Ir3 128.1(15) . . ?
C10B N2B C7B 105.9(17) . . ?
C7B N2B Ir3 125.9(13) . . ?
C2A N1A Ir2 127.1(14) . . ?
C2A N1A C5A 104.9(17) . . ?
C5A N1A Ir2 127.6(16) . . ?
C10A N2A Ir2 125.0(14) . . ?
C7A N2A Ir2 127.7(15) . . ?
C7A N2A C10A 106.7(18) . . ?
C20B N4B Ir3 125.1(17) . . ?
C20B N4B C17B 108(2) . . ?
C17B N4B Ir3 127(2) . . ?
C20C N4C Ir4 123.7(16) . . ?
C20C N4C C17C 110(2) . . ?
C17C N4C Ir4 126.1(18) . . ?
C51 N7 C53 121(2) . . ?
C51 N7 C50 109(2) . . ?
C50 N7 C53 130(3) . . ?
N7A C50A Ir2 132(2) . . ?
N8A C50A Ir2 130(2) . . ?
N8A C50A N7A 98(2) . . ?
N1A C2A C3A 109.4(19) . . ?
N1A C2A C1A 124(2) . . ?
C1A C2A C3A 127(2) . . ?
C2 N1 Ir1 124.7(14) . . ?
C5 N1 Ir1 128.4(16) . . ?
C5 N1 C2 106.9(17) . . ?
C15A N3A Ir2 124.7(14) . . ?
C12A N3A Ir2 127.0(14) . . ?
C12A N3A C15A 108.3(17) . . ?
N5 C45 Ir1 131(2) . . ?
N5 C45 N6 102(3) . . ?
N6 C45 Ir1 127(2) . . ?
N3A C15A C14A 106.6(18) . . ?
C16A C15A N3A 126.9(19) . . ?
C16A C15A C14A 126.5(19) . . ?
C20 N4 Ir1 129.0(14) . . ?
C20 N4 C17 102.8(17) . . ?
C17 N4 Ir1 128.2(15) . . ?
C7 N2 Ir1 127.3(15) . . ?
C7 N2 C10 105.1(18) . . ?
C10 N2 Ir1 127.5(17) . . ?
C4A C3A C2A 106(2) . . ?
N4 C20 C19 111.8(19) . . ?
N4 C20 C1 123(2) . . ?
C19 C20 C1 125(2) . . ?
C7C N2C Ir4 129.5(16) . . ?
C7C N2C C10C 104(2) . . ?
C10C N2C Ir4 126.2(17) . . ?
C12 N3 Ir1 121.5(16) . . ?
C15 N3 Ir1 127.3(16) . . ?
C15 N3 C12 111(2) . . ?
C50C N7C C53C 126(2) . . ?
C51C N7C C50C 118(3) . . ?
C51C N7C C53C 117(2) . . ?
C5C N1C Ir4 120.7(15) . . ?
C2C N1C Ir4 132.3(17) . . ?
C2C N1C C5C 107.1(19) . . ?
C15A C16A C17A 125.3(19) . . ?
C15A C16A C39A 116.9(19) . . ?
C17A C16A C39A 117.5(18) . . ?
C18 C19 C20 105(2) . . ?
N5A C45A Ir2 131.2(15) . . ?
N5A C45A N6A 100.2(18) . . ?
N6A C45A Ir2 127.2(15) . . ?
C50A N7A C51A 117(3) . . ?
C50A N7A C53A 127(2) . . ?
C51A N7A C53A 116(3) . . ?
C13A C14A C15A 108.9(19) . . ?
C52 C51 N7 109(2) . . ?
N7C C50C Ir4 133(2) . . ?
N7C C50C N8C 97(2) . . ?
N8C C50C Ir4 129.3(19) . . ?
C17A N4A Ir2 128.4(14) . . ?
C20A N4A Ir2 128.5(14) . . ?
C20A N4A C17A 102.6(16) . . ?
C45A N5A C48A 126.3(19) . . ?
C45A N5A C46A 115.9(18) . . ?
C46A N5A C48A 117.4(18) . . ?
C7C C6C C27C 120(2) . . ?
C5C C6C C7C 124(2) . . ?
C5C C6C C27C 117(2) . . ?
C2C C1C C21C 117(2) . . ?
C20C C1C C2C 129(3) . . ?
C20C C1C C21C 113(2) . . ?
C52C N8C C50C 114(2) . . ?
C52C N8C C54C 119(2) . . ?
C54C N8C C50C 127(2) . . ?
N2C C7C C6C 123(2) . . ?
N2C C7C C8C 112(2) . . ?
C6C C7C C8C 125(2) . . ?
N1C C5C C4C 105(2) . . ?
C6C C5C N1C 129(2) . . ?
C6C C5C C4C 126(2) . . ?
C17 C16 C15 130(2) . . ?
C17 C16 C39 114(2) . . ?
C15 C16 C39 116(2) . . ?
N1A C5A C6A 120(2) . . ?
N1A C5A C4A 112(2) . . ?
C4A C5A C6A 126(2) . . ?
N4A C17A C16A 119.5(18) . . ?
C18A C17A C16A 127(2) . . ?
C18A C17A N4A 111.2(19) . . ?
C14A C13A C12A 105.5(19) . . ?
C16 C17 N4 119(2) . . ?
C18 C17 N4 107(2) . . ?
C18 C17 C16 134(2) . . ?
F9B C31B C30B 118.3(14) . . ?
F9B C31B C32B 121.6(15) . . ?
C30B C31B C32B 120.0 . . ?
F8B C30B C31B 120.8(15) . . ?
F8B C30B C29B 119.2(15) . . ?
C29B C30B C31B 120.0 . . ?
F7B C29B C30B 119.6(14) . . ?
F7B C29B C28B 120.4(14) . . ?
C28B C29B C30B 120.0 . . ?
F6B C28B C29B 118.4(13) . . ?
F6B C28B C27B 121.6(13) . . ?
C29B C28B C27B 120.0 . . ?
C28B C27B C32B 120.0 . . ?
C28B C27B C6B 121.2(13) . . ?
C32B C27B C6B 118.5(14) . . ?
C27B C32B C31B 120.0 . . ?
F10B C32B C31B 119.2(14) . . ?
F10B C32B C27B 120.8(14) . . ?
C12C N3C Ir4 128(2) . . ?
C12C N3C C15C 105(2) . . ?
C15C N3C Ir4 128(2) . . ?
C4C C3C C2C 107(2) . . ?
N1C C2C C1C 119(2) . . ?
N1C C2C C3C 115(2) . . ?
C3C C2C C1C 126(2) . . ?
N3C C12C C11C 126(2) . . ?
N3C C12C C13C 112(3) . . ?
C11C C12C C13C 122(3) . . ?
C10A C11A C33A 113.0(18) . . ?
C12A C11A C10A 125(2) . . ?
C12A C11A C33A 121(2) . . ?
N2A C10A C11A 123(2) . . ?
N2A C10A C9A 108.4(19) . . ?
C11A C10A C9A 122(2) . . ?
N2A C7A C8A 112(2) . . ?
N2A C7A C6A 124(2) . . ?
C6A C7A C8A 124(2) . . ?
C20A C1A C2A 121(2) . . ?
C20A C1A C21A 120.2(19) . . ?
C21A C1A C2A 117(2) . . ?
N4C C20C C1C 125(2) . . ?
N4C C20C C19C 106(2) . . ?
C1C C20C C19C 129(3) . . ?
C9C C8C C7C 108(2) . . ?
C19 C18 C17 113(2) . . ?
C8C C9C C10C 105(2) . . ?
F16A C40A C39A 122.0(12) . . ?
F16A C40A C41A 118.0(12) . . ?
C39A C40A C41A 120.0 . . ?
C40A C39A C16A 117.9(13) . . ?
C44A C39A C16A 122.0(13) . . ?
C44A C39A C40A 120.0 . . ?
F20A C44A C39A 123.1(11) . . ?
F20A C44A C43A 116.9(11) . . ?
C39A C44A C43A 120.0 . . ?
C44A C43A F19A 120.3(11) . . ?
C42A C43A C44A 120.0 . . ?
C42A C43A F19A 119.7(11) . . ?
C41A C42A C43A 120.0 . . ?
F18A C42A C43A 119.1(12) . . ?
F18A C42A C41A 120.8(12) . . ?
C42A C41A C40A 120.0 . . ?
F17A C41A C40A 121.7(12) . . ?
F17A C41A C42A 118.3(12) . . ?
C45 N5 C48 128(3) . . ?
C45 N5 C46 113(3) . . ?
C46 N5 C48 119(3) . . ?
C4 C3 C2 103(2) . . ?
C14 C13 C12 106(2) . . ?
N7C C51C C52C 106(3) . . ?
N3 C12 C13 105(2) . . ?
C11 C12 N3 127(3) . . ?
C11 C12 C13 125(2) . . ?
N1 C2 C3 109(2) . . ?
C1 C2 N1 123.5(19) . . ?
C1 C2 C3 127(2) . . ?
C12C C11C C10C 120(2) . . ?
C12C C11C C33C 123(2) . . ?
C33C C11C C10C 115(3) . . ?
N2C C10C C9C 111(2) . . ?
N2C C10C C11C 123(2) . . ?
C9C C10C C11C 126(2) . . ?
C45 N6 C49 130(3) . . ?
C47 N6 C45 110(3) . . ?
C47 N6 C49 118(3) . . ?
F11C C34C C33C 123.1(18) . . ?
F11C C34C C35C 116.8(18) . . ?
C33C C34C C35C 120.0 . . ?
C34C C33C C11C 115.7(19) . . ?
C38C C33C C11C 124.1(19) . . ?
C38C C33C C34C 120.0 . . ?
C33C C38C C37C 120.0 . . ?
F15C C38C C33C 122.1(18) . . ?
F15C C38C C37C 117.7(18) . . ?
C36C C37C C38C 120.0 . . ?
F14C C37C C38C 119.8(19) . . ?
F14C C37C C36C 120(2) . . ?
C37C C36C C35C 120.0 . . ?
F13C C36C C37C 118(2) . . ?
F13C C36C C35C 122(2) . . ?
C36C C35C C34C 120.0 . . ?
F12C C35C C34C 122(2) . . ?
F12C C35C C36C 117(2) . . ?
C20 C1 C2 125(2) . . ?
C20 C1 C21 118(2) . . ?
C2 C1 C21 116.2(19) . . ?
C45C N5C C48C 128(3) . . ?
C45C N5C C46C 117(3) . . ?
C46C N5C C48C 114(3) . . ?
C45C N6C C49C 127(2) . . ?
C47C N6C C45C 107(3) . . ?
C47C N6C C49C 126(3) . . ?
N5C C45C Ir4 130(3) . . ?
N5C C45C N6C 101(3) . . ?
N6C C45C Ir4 129(2) . . ?
C8A C9A C10A 108(2) . . ?
C13 C14 C15 109(2) . . ?
C5B N1B Ir3 125.5(14) . . ?
C2B N1B Ir3 129.6(17) . . ?
C2B N1B C5B 104.0(19) . . ?
C20B C1B C2B 123(2) . . ?
C20B C1B C21B 113(2) . . ?
C2B C1B C21B 124(2) . . ?
N2B C10B C9B 110.6(19) . . ?
C11B C10B N2B 124(2) . . ?
C11B C10B C9B 124(2) . . ?
C14B C13B C12B 108(3) . . ?
N3B C12B C13B 109(3) . . ?
N3B C12B C11B 128(3) . . ?
C11B C12B C13B 123(3) . . ?
N4B C20B C19B 109(2) . . ?
C1B C20B N4B 126(2) . . ?
C1B C20B C19B 125(3) . . ?
C12B N3B Ir3 125.8(19) . . ?
C12B N3B C15B 105(2) . . ?
C15B N3B Ir3 129.2(19) . . ?
C13B C14B C15B 109(3) . . ?
C8B C9B C10B 106(2) . . ?
N3B C15B C14B 108(3) . . ?
C16B C15B N3B 117(3) . . ?
C16B C15B C14B 136(3) . . ?
N1B C5B C6B 122.8(19) . . ?
N1B C5B C4B 109(2) . . ?
C6B C5B C4B 129(2) . . ?
C18A C19A C20A 106(2) . . ?
C9 C8 C7 107(3) . . ?
C19A C18A C17A 110(2) . . ?
N1 C5 C4 108(2) . . ?
C6 C5 N1 121(2) . . ?
C6 C5 C4 131(2) . . ?
N2 C7 C8 108(2) . . ?
N2 C7 C6 120(2) . . ?
C6 C7 C8 131(3) . . ?
C11 C10 N2 120(2) . . ?
C9 C10 N2 107(2) . . ?
C9 C10 C11 134(3) . . ?
C5B C6B C27B 112.1(18) . . ?
C7B C6B C27B 116(2) . . ?
C7B C6B C5B 129(2) . . ?
C15C C16C C39C 113(3) . . ?
C17C C16C C15C 129(3) . . ?
C17C C16C C39C 119(3) . . ?
N4A C20A C1A 124.7(19) . . ?
N4A C20A C19A 109.8(19) . . ?
C1A C20A C19A 125(2) . . ?
N3A C12A C13A 110.4(18) . . ?
N3A C12A C11A 124(2) . . ?
C11A C12A C13A 124(2) . . ?
F9C C31C C32C 123.0(15) . . ?
F9C C31C C30C 117.0(15) . . ?
C32C C31C C30C 120.0 . . ?
F10C C32C C31C 118.3(14) . . ?
F10C C32C C27C 121.6(14) . . ?
C31C C32C C27C 120.0 . . ?
C32C C27C C6C 120.0(14) . . ?
C32C C27C C28C 120.0 . . ?
C28C C27C C6C 120.0(14) . . ?
F6C C28C C27C 120.7(13) . . ?
F6C C28C C29C 119.1(13) . . ?
C29C C28C C27C 120.0 . . ?
F7C C29C C28C 118.1(14) . . ?
F7C C29C C30C 121.9(14) . . ?
C28C C29C C30C 120.0 . . ?
F8C C30C C31C 123.7(16) . . ?
F8C C30C C29C 116.1(15) . . ?
C29C C30C C31C 120.0 . . ?
C50A N8A C54A 130(2) . . ?
C50A N8A C52A 117(3) . . ?
C52A N8A C54A 112(2) . . ?
C45A N6A C49A 126.7(19) . . ?
C47A N6A C45A 111.8(17) . . ?
C47A N6A C49A 121.3(18) . . ?
C46A C47A N6A 108(2) . . ?
F12A C37A C38A 118.7(16) . . ?
F12A C37A C36A 121.3(16) . . ?
C38A C37A C36A 120.0 . . ?
F11A C38A C37A 117.9(15) . . ?
F11A C38A C33A 121.9(15) . . ?
C33A C38A C37A 120.0 . . ?
C38A C33A C11A 117.4(16) . . ?
C34A C33A C11A 122.3(16) . . ?
C34A C33A C38A 120.0 . . ?
F15A C34A C33A 121.6(15) . . ?
F15A C34A C35A 118.3(15) . . ?
C33A C34A C35A 120.0 . . ?
F14A C35A C34A 118.8(16) . . ?
F14A C35A C36A 121.1(16) . . ?
C34A C35A C36A 120.0 . . ?
F13A C36A C37A 118.3(17) . . ?
F13A C36A C35A 121.6(17) . . ?
C35A C36A C37A 120.0 . . ?
N3 C15 C16 122(2) . . ?
N3 C15 C14 109(2) . . ?
C14 C15 C16 127(2) . . ?
C3 C4 C5 113(2) . . ?
C12 C11 C10 128(3) . . ?
C12 C11 C33 119(3) . . ?
C10 C11 C33 113(2) . . ?
C5 C6 C7 130(3) . . ?
C5 C6 C27 115(2) . . ?
C7 C6 C27 115(2) . . ?
C8 C9 C10 112(3) . . ?
C48B N5B C46B 110(3) . . ?
C45B N5B C46B 117(2) . . ?
C45B N5B C48B 133(3) . . ?
C45B N6B C49B 130(2) . . ?
C47B N6B C45B 112(3) . . ?
C47B N6B C49B 118(2) . . ?
C4B C3B C2B 106(2) . . ?
N8B C50B Ir3 136(3) . . ?
N7B C50B Ir3 129(2) . . ?
N7B C50B N8B 94(3) . . ?
C50B N8B C54B 130(3) . . ?
C50B N8B C52B 125(3) . . ?
C52B N8B C54B 104(3) . . ?
C10B C11B C12B 121(2) . . ?
C10B C11B C33B 118(2) . . ?
C12B C11B C33B 119(2) . . ?
C47B C46B N5B 99(3) . . ?
C9B C8B C7B 110(2) . . ?
F5A C26A C25A 120.7(16) . . ?
F5A C26A C21A 119.3(16) . . ?
C25A C26A C21A 120.0 . . ?
F4A C25A C26A 119.7(19) . . ?
F4A C25A C24A 120.3(19) . . ?
C26A C25A C24A 120.0 . . ?
F3A C24A C25A 118(2) . . ?
F3A C24A C23A 122(2) . . ?
C25A C24A C23A 120.0 . . ?
F2A C23A C24A 117.5(19) . . ?
F2A C23A C22A 122.5(19) . . ?
C22A C23A C24A 120.0 . . ?
F1A C22A C23A 116.4(17) . . ?
F1A C22A C21A 123.6(17) . . ?
C23A C22A C21A 120.0 . . ?
C26A C21A C1A 124.1(17) . . ?
C22A C21A C1A 115.8(17) . . ?
C22A C21A C26A 120.0 . . ?
C19B C18B C17B 115(3) . . ?
N1B C2B C1B 125(2) . . ?
N1B C2B C3B 114(2) . . ?
C3B C2B C1B 120(2) . . ?
C47 C46 N5 107(3) . . ?
C46 C47 N6 107(3) . . ?
N8B C52B C51B 97(3) . . ?
C9A C8A C7A 104(2) . . ?
C5A C6A C27A 112.0(18) . . ?
C7A C6A C5A 127(2) . . ?
C7A C6A C27A 121.0(19) . . ?
C18B C19B C20B 103(3) . . ?
C3B C4B C5B 107(2) . . ?
C14C C13C C12C 107(3) . . ?
C16C C15C N3C 120(3) . . ?
C14C C15C N3C 109(3) . . ?
C14C C15C C16C 132(3) . . ?
N4C C17C C18C 108(2) . . ?
C16C C17C N4C 126(3) . . ?
C16C C17C C18C 126(3) . . ?
C13C C14C C15C 108(3) . . ?
N8C C52C C51C 106(3) . . ?
C3C C4C C5C 105(2) . . ?
C18C C19C C20C 106(2) . . ?
N5C C46C C47C 103(3) . . ?
C50B N7B C51B 117(3) . . ?
C50B N7B C53B 130(3) . . ?
C51B N7B C53B 112(3) . . ?
C47A C46A N5A 104(2) . . ?
N5B C45B Ir3 129(2) . . ?
N5B C45B N6B 100(2) . . ?
N6B C45B Ir3 131(2) . . ?
N7A C51A C52A 105(3) . . ?
F20 C43 C42 115(2) . . ?
F20 C43 C44 125(2) . . ?
C42 C43 C44 120.0 . . ?
F19 C42 C43 125(2) . . ?
F19 C42 C41 115(2) . . ?
C43 C42 C41 120.0 . . ?
F18 C41 C42 121.1(19) . . ?
F18 C41 C40 118.8(19) . . ?
C40 C41 C42 120.0 . . ?
F17 C40 C41 122.9(17) . . ?
F17 C40 C39 117.0(17) . . ?
C41 C40 C39 120.0 . . ?
C40 C39 C16 123.6(18) . . ?
C40 C39 C44 120.0 . . ?
C44 C39 C16 116.3(18) . . ?
F21 C44 C43 120.8(19) . . ?
F21 C44 C39 119.1(19) . . ?
C39 C44 C43 120.0 . . ?
C51A C52A N8A 102(3) . . ?
C18B C17B N4B 104(3) . . ?
C16B C17B N4B 121(3) . . ?
C16B C17B C18B 135(3) . . ?
F1C C22C C23C 121.9(16) . . ?
F1C C22C C21C 118.1(16) . . ?
C23C C22C C21C 120.0 . . ?
F2C C23C C22C 122.0(17) . . ?
F2C C23C C24C 118.0(17) . . ?
C24C C23C C22C 120.0 . . ?
F3C C24C C23C 120.1(18) . . ?
F3C C24C C25C 119.9(18) . . ?
C25C C24C C23C 120.0 . . ?
F4C C25C C24C 117.1(17) . . ?
F4C C25C C26C 122.8(17) . . ?
C24C C25C C26C 120.0 . . ?
F5C C26C C25C 117.5(16) . . ?
F5C C26C C21C 122.5(16) . . ?
C21C C26C C25C 120.0 . . ?
C22C C21C C1C 118.4(16) . . ?
C26C C21C C1C 121.5(16) . . ?
C26C C21C C22C 120.0 . . ?
C46B C47B N6B 111(3) . . ?
C52B C51B N7B 106(3) . . ?
C15B C16B C39B 109(3) . . ?
C17B C16B C15B 134(3) . . ?
C17B C16B C39B 116(3) . . ?
N2B C7B C8B 107.6(18) . . ?
C6B C7B N2B 122(2) . . ?
C6B C7B C8B 130(2) . . ?
F8A C30A C29A 120.4(18) . . ?
F8A C30A C31A 119.6(18) . . ?
C29A C30A C31A 120.0 . . ?
F7A C29A C30A 120.8(17) . . ?
F7A C29A C28A 118.9(17) . . ?
C30A C29A C28A 120.0 . . ?
F6A C28A C29A 119.2(15) . . ?
F6A C28A C27A 120.6(15) . . ?
C27A C28A C29A 120.0 . . ?
C28A C27A C6A 119.7(15) . . ?
C32A C27A C6A 120.3(15) . . ?
C32A C27A C28A 120.0 . . ?
F10A C32A C27A 120.8(15) . . ?
F10A C32A C31A 119.0(15) . . ?
C27A C32A C31A 120.0 . . ?
F9A C31A C30A 118.5(17) . . ?
F9A C31A C32A 121.5(17) . . ?
C32A C31A C30A 120.0 . . ?
C3A C4A C5A 106(2) . . ?
F4 C25 C26 116.7(19) . . ?
F4 C25 C24 123.3(19) . . ?
C26 C25 C24 120.0 . . ?
F5 C26 C25 120.0(17) . . ?
F5 C26 C21 119.8(17) . . ?
C21 C26 C25 120.0 . . ?
C26 C21 C1 121.2(18) . . ?
C26 C21 C22 120.0 . . ?
C22 C21 C1 118.7(17) . . ?
F1 C22 C21 124.5(16) . . ?
F1 C22 C23 115.5(16) . . ?
C21 C22 C23 120.0 . . ?
F2 C23 C22 123.0(18) . . ?
F2 C23 C24 116.5(18) . . ?
C24 C23 C22 120.0 . . ?
F3 C24 C25 117.2(19) . . ?
F3 C24 C23 122.8(19) . . ?
C23 C24 C25 120.0 . . ?
C46C C47C N6C 110(3) . . ?
F13 C36 C37 112(2) . . ?
F13 C36 C35 128(2) . . ?
C37 C36 C35 120.0 . . ?
F15 C37 C36 115(2) . . ?
F15 C37 C38 125(2) . . ?
C38 C37 C36 120.0 . . ?
F16 C38 C37 117(2) . . ?
F16 C38 C33 123(2) . . ?
C33 C38 C37 120.0 . . ?
C38 C33 C11 115(2) . . ?
C38 C33 C34 120.0 . . ?
C34 C33 C11 125(2) . . ?
F11 C34 C33 118(2) . . ?
F11 C34 C35 122(2) . . ?
C35 C34 C33 120.0 . . ?
F12 C35 C36 120(2) . . ?
F12 C35 C34 120(2) . . ?
C34 C35 C36 120.0 . . ?
F14B C37B C36B 121.1(19) . . ?
F14B C37B C38B 118.8(19) . . ?
C36B C37B C38B 120.0 . . ?
C37B C36B F13B 123(2) . . ?
C37B C36B C35B 120.0 . . ?
C35B C36B F13B 117(2) . . ?
F12B C35B C36B 119.7(18) . . ?
F12B C35B C34B 120.2(18) . . ?
C34B C35B C36B 120.0 . . ?
F11B C34B C35B 116.1(17) . . ?
F11B C34B C33B 123.7(17) . . ?
C35B C34B C33B 120.0 . . ?
C34B C33B C11B 116.8(18) . . ?
C34B C33B C38B 120.0 . . ?
C38B C33B C11B 123.2(18) . . ?
F15B C38B C37B 118.6(18) . . ?
F15B C38B C33B 121.3(18) . . ?
C33B C38B C37B 120.0 . . ?
C50 N8 C54 128(2) . . ?
C50 N8 C52 113(2) . . ?
C52 N8 C54 118(2) . . ?
N7 C50 Ir1 125(2) . . ?
N8 C50 Ir1 130.9(18) . . ?
N8 C50 N7 104(2) . . ?
F10 C32 C31 117.1(18) . . ?
F10 C32 C27 122.9(18) . . ?
C31 C32 C27 120.0 . . ?
F9 C31 C32 122.4(19) . . ?
F9 C31 C30 117.5(19) . . ?
C30 C31 C32 120.0 . . ?
F8 C30 C31 121.2(19) . . ?
F8 C30 C29 118.8(19) . . ?
C29 C30 C31 120.0 . . ?
F7 C29 C30 120.2(19) . . ?
F7 C29 C28 119.7(19) . . ?
C30 C29 C28 120.0 . . ?
F6 C28 C29 120.1(17) . . ?
F6 C28 C27 119.9(17) . . ?
C27 C28 C29 120.0 . . ?
C32 C27 C6 118.0(18) . . ?
C28 C27 C6 122.0(18) . . ?
C28 C27 C32 120.0 . . ?
C51 C52 N8 105(3) . . ?
F4B C23B C24B 122.4(15) . . ?
F4B C23B C22B 117.6(15) . . ?
C24B C23B C22B 120.0 . . ?
F3B C24B C23B 116.2(16) . . ?
F3B C24B C25B 123.7(16) . . ?
C23B C24B C25B 120.0 . . ?
F2B C25B C24B 116.7(15) . . ?
F2B C25B C26B 123.3(14) . . ?
C24B C25B C26B 120.0 . . ?
F1B C26B C25B 115.9(14) . . ?
F1B C26B C21B 124.1(14) . . ?
C21B C26B C25B 120.0 . . ?
C26B C21B C1B 118.0(15) . . ?
C26B C21B C22B 120.0 . . ?
C22B C21B C1B 122.0(16) . . ?
F5B C22B C23B 121.7(14) . . ?
F5B C22B C21B 118.3(14) . . ?
C21B C22B C23B 120.0 . . ?
F1M C1M S1M 112(2) . . ?
F1M C1M F3M 103(2) . . ?
F3M C1M S1M 117(2) . . ?
F2M C1M S1M 118(2) . . ?
F2M C1M F1M 102(2) . . ?
F2M C1M F3M 102(2) . . ?
C19C C18C C17C 110(2) . . ?
F18C C42C C43C 115(3) . . ?
F18C C42C C41C 125(3) . . ?
C43C C42C C41C 120.0 . . ?
C42C C43C F19C 127(2) . . ?
C44C C43C F19C 113(2) . . ?
C44C C43C C42C 120.0 . . ?
F20C C44C C43C 121(2) . . ?
F20C C44C C39C 119(2) . . ?
C39C C44C C43C 120.0 . . ?
C44C C39C C16C 119(2) . . ?
C44C C39C C40C 120.0 . . ?
C40C C39C C16C 121(2) . . ?
F16C C40C C39C 118(2) . . ?
F16C C40C C41C 121(2) . . ?
C41C C40C C39C 120.0 . . ?
F17C C41C C42C 120(2) . . ?
F17C C41C C40C 120(2) . . ?
C40C C41C C42C 120.0 . . ?
C41B C40B C39B 120.0 . . ?
F16B C40B C41B 123(3) . . ?
F16B C40B C39B 117(3) . . ?
C42B C41B C40B 120.0 . . ?
F17B C41B C40B 118(3) . . ?
F17B C41B C42B 121(3) . . ?
F18B C42B C41B 116(4) . . ?
F18B C42B C43B 124(4) . . ?
C41B C42B C43B 120.0 . . ?
C42B C43B F19B 125(3) . . ?
C44B C43B F19B 115(3) . . ?
C44B C43B C42B 120.0 . . ?
F20B C44B C43B 119(3) . . ?
F20B C44B C39B 121(3) . . ?
C43B C44B C39B 120.0 . . ?
C40B C39B C16B 120(3) . . ?
C44B C39B C16B 120(3) . . ?
C44B C39B C40B 120.0 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.171 0.265 0.012 398.1 123.8 ?
2 -0.500 0.000 0.500 1577.6 483.2 ?
3 0.171 0.235 0.512 398.1 124.2 ?
4 -0.500 0.500 0.000 1577.6 483.2 ?
5 -0.171 0.765 0.488 398.1 127.0 ?
6 -0.171 0.735 0.988 398.1 127.4 ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_THETM01_david222_0m-mon     
;
PROBLEM: THETM01_ALERT_3_A  The value of sine(theta_max)/wavelength is less than 0.550  
RESPONSE: The diffraction of satisfactory tiny-needle crystal is weak. The reflections at 2Theta values greater than 101.2 deg were too weak, but the initial measurement was performed to a theta range up to 135.4 deg/2Theta. Therefore the weak reflections were rejected for angles > 101.2 deg/2 theta. Nevertheless, the refined structure has a average redundancy of 8.44 (207603 reflections, 206937 collected, 24295 independent reflection (2 sigma threshold), 2885 parameters) and therefore we think it is well determined.
;
_vrf_PLAT342_david222_0m-mon     
;
PROBLEM: PLAT342_ALERT_3_B Low Bond Precision on  C-C Bonds ...............    0.03212 Ang.
RESPONSE: Failure in finding satisfactory crystal with suitable size although we have tried using a various of solvent system to grow this crystal. The crystal size is too tiny and give a low diffraction angle.A full set of data was collected, however the very high angle data was dominated by noise [I/sigma(I) < 1.0] and was omitted.
;
_vrf_PLAT213_david222_0m-mon     
;
PROBLEM: PLAT213_ALERT_2_B Atom N2              has ADP max/min Ratio .....        4.3 prolat 
RESPONSE: There are four independent moleculars in one unit cell, and some of them display highly disordered configuration, although further constraints were made them, leading to little improvements to modeling constructions.
;
_vrf_PLAT369_david222_0m-mon     
;
PROBLEM: PLAT369_ALERT_3_B Long   C(sp2)-C(sp2) Bond  C11      - C33      .       1.57 Ang. 
RESPONSE: There are four independent moleculars in one unit cell, and some of them display highly disordered configuration, although further constraints were made them, leading to little improvements to modeling constructions.
;
# 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_hung146
_database_code_depnum_ccdc_archive 'CCDC 1846459'
_audit_update_record             
;
2018-05-31 deposited with the CCDC.
2018-09-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H64 Ir N8, F6 P'
_chemical_formula_sum            'C54 H64 F6 Ir N8 P'
_chemical_formula_weight         1162.32

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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

loop_
_symmetry_equiv_pos_as_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                   17.9784(6)
_cell_length_b                   15.1240(6)
_cell_length_c                   19.0318(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.004(2)
_cell_angle_gamma                90.00
_cell_volume                     4921.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    213
_cell_measurement_theta_min      3
_cell_measurement_theta_max      60

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2360
_exptl_absorpt_coefficient_mu    6.140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_T_max  0.782
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            52561
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.90
_diffrn_reflns_theta_max         65.90
_reflns_number_total             4255
_reflns_number_gt                4124
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0295P)²+19.9949P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4255
_refine_ls_number_parameters     340
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0701
_refine_ls_wR_factor_gt          0.0686
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.0000 0.158877(10) 0.2500 0.02024(8) Uani 1 2 d S . .
N1 N 0.0000 0.0250(2) 0.2500 0.0304(8) Uani 1 2 d S . .
N2 N 0.07920(15) 0.15919(15) 0.19434(14) 0.0215(5) Uani 1 1 d . . .
N3 N 0.0000 0.2930(2) 0.2500 0.0200(7) Uani 1 2 d S . .
N4 N 0.09088(14) 0.19351(17) 0.41817(14) 0.0230(5) Uani 1 1 d . . .
N5 N 0.16094(16) 0.11145(17) 0.37018(15) 0.0273(6) Uani 1 1 d . . .
C1 C 0.0276(3) -0.0274(2) 0.2053(2) 0.0416(9) Uani 1 1 d . . .
C2A C 0.0029(4) -0.1175(4) 0.2088(4) 0.0273(6) Uani 0.560(5) 1 d PD . 1
C2B C 0.0341(5) -0.1204(5) 0.2394(5) 0.0273(6) Uani 0.440(5) 1 d PD . 2
C3 C 0.0671(2) 0.0043(2) 0.1574(2) 0.0369(8) Uani 1 1 d . . .
H3 H 0.0762 -0.0368 0.1232 0.044 Uiso 1 1 calc R . .
C4 C 0.09418(18) 0.0898(2) 0.15500(17) 0.0253(6) Uani 1 1 d . . .
C5 C 0.15073(19) 0.1181(2) 0.11887(18) 0.0279(7) Uani 1 1 d . . .
C6 C 0.17117(18) 0.2026(2) 0.14113(18) 0.0274(7) Uani 1 1 d . . .
C7 C 0.12441(17) 0.2295(2) 0.18733(17) 0.0239(6) Uani 1 1 d . . .
C8 C 0.11570(18) 0.3151(2) 0.21051(16) 0.0245(6) Uani 1 1 d . . .
H8 H 0.1551 0.3565 0.2095 0.029 Uiso 1 1 calc R . .
C9 C 0.05490(19) 0.34625(19) 0.23508(17) 0.0220(6) Uani 1 1 d . . .
C10 C 0.0338(2) 0.4381(2) 0.24124(18) 0.0273(6) Uani 1 1 d . . .
C11A C 0.0230(5) -0.1948(4) 0.1692(4) 0.0387(13) Uani 0.560(5) 1 d PD . 1
H11A H 0.0184 -0.1767 0.1180 0.046 Uiso 0.560(5) 1 calc PR . 1
H11B H -0.0156 -0.2424 0.1664 0.046 Uiso 0.560(5) 1 calc PR . 1
C12A C 0.1050(6) -0.2317(6) 0.2054(5) 0.0640(19) Uani 0.560(5) 1 d PD . 1
H12A H 0.1136 -0.2826 0.1771 0.096 Uiso 0.560(5) 1 calc PR . 1
H12B H 0.1102 -0.2502 0.2561 0.096 Uiso 0.560(5) 1 calc PR . 1
H12C H 0.1439 -0.1859 0.2064 0.096 Uiso 0.560(5) 1 calc PR . 1
C11B C 0.0653(6) -0.2001(5) 0.2099(5) 0.0387(13) Uani 0.440(5) 1 d PD . 2
H11C H 0.1142 -0.1830 0.1999 0.046 Uiso 0.440(5) 1 calc PR . 2
H11D H 0.0788 -0.2461 0.2488 0.046 Uiso 0.440(5) 1 calc PR . 2
C12B C 0.0109(8) -0.2397(8) 0.1411(6) 0.0640(19) Uani 0.440(5) 1 d PD . 2
H12D H 0.0350 -0.2926 0.1277 0.096 Uiso 0.440(5) 1 calc PR . 2
H12E H 0.0005 -0.1965 0.1008 0.096 Uiso 0.440(5) 1 calc PR . 2
H12F H -0.0383 -0.2559 0.1497 0.096 Uiso 0.440(5) 1 calc PR . 2
C13 C 0.1745(2) 0.0643(2) 0.06325(19) 0.0328(7) Uani 1 1 d . . .
H13A H 0.1817 0.0020 0.0798 0.039 Uiso 1 1 calc R . .
H13B H 0.2252 0.0864 0.0600 0.039 Uiso 1 1 calc R . .
C14 C 0.1139(3) 0.0689(3) -0.0122(2) 0.0513(11) Uani 1 1 d . . .
H14A H 0.1307 0.0322 -0.0470 0.077 Uiso 1 1 calc R . .
H14B H 0.1081 0.1303 -0.0295 0.077 Uiso 1 1 calc R . .
H14C H 0.0637 0.0472 -0.0091 0.077 Uiso 1 1 calc R . .
C15 C 0.2282(2) 0.2614(3) 0.1196(2) 0.0397(8) Uani 1 1 d . . .
H15A H 0.2515 0.3032 0.1606 0.048 Uiso 1 1 calc R . .
H15B H 0.2711 0.2244 0.1132 0.048 Uiso 1 1 calc R . .
C16 C 0.1935(4) 0.3128(4) 0.0509(4) 0.0750(16) Uani 1 1 d . . .
H16A H 0.2335 0.3511 0.0418 0.113 Uiso 1 1 calc R . .
H16B H 0.1504 0.3492 0.0562 0.113 Uiso 1 1 calc R . .
H16C H 0.1735 0.2721 0.0092 0.113 Uiso 1 1 calc R . .
C17 C 0.0783(2) 0.5170(2) 0.2273(2) 0.0344(8) Uani 1 1 d . . .
H17A H 0.0967 0.5041 0.1843 0.041 Uiso 1 1 calc R . .
H17B H 0.0423 0.5680 0.2140 0.041 Uiso 1 1 calc R . .
C18 C 0.1477(3) 0.5425(3) 0.2917(2) 0.0490(10) Uani 1 1 d . . .
H18A H 0.1734 0.5942 0.2785 0.073 Uiso 1 1 calc R . .
H18B H 0.1847 0.4930 0.3044 0.073 Uiso 1 1 calc R . .
H18C H 0.1301 0.5569 0.3343 0.073 Uiso 1 1 calc R . .
C19 C 0.09105(19) 0.15596(18) 0.35278(18) 0.0231(6) Uani 1 1 d . . .
C20 C 0.03345(18) 0.2527(2) 0.43275(17) 0.0262(6) Uani 1 1 d . . .
H20A H 0.0594 0.2914 0.4745 0.039 Uiso 1 1 calc R . .
H20B H -0.0069 0.2179 0.4448 0.039 Uiso 1 1 calc R . .
H20C H 0.0093 0.2888 0.3888 0.039 Uiso 1 1 calc R . .
C21 C 0.15780(19) 0.1725(2) 0.47551(19) 0.0261(7) Uani 1 1 d . . .
C22 C 0.1829(2) 0.1962(2) 0.54977(19) 0.0306(7) Uani 1 1 d . . .
H22 H 0.1515 0.2315 0.5707 0.037 Uiso 1 1 calc R . .
C23 C 0.2558(2) 0.1661(2) 0.5917(2) 0.0370(9) Uani 1 1 d . . .
H23 H 0.2748 0.1808 0.6426 0.044 Uiso 1 1 calc R . .
C24 C 0.3019(2) 0.1145(2) 0.5604(2) 0.0397(9) Uani 1 1 d . . .
H24 H 0.3519 0.0955 0.5907 0.048 Uiso 1 1 calc R . .
C25 C 0.2769(2) 0.0904(2) 0.4868(2) 0.0354(8) Uani 1 1 d . . .
H25 H 0.3082 0.0549 0.4658 0.043 Uiso 1 1 calc R . .
C26 C 0.20356(18) 0.1207(2) 0.44483(19) 0.0287(7) Uani 1 1 d . . .
C27 C 0.1938(2) 0.0596(3) 0.3219(2) 0.0411(9) Uani 1 1 d . . .
H27A H 0.2389 0.0259 0.3520 0.062 Uiso 1 1 calc R . .
H27B H 0.2105 0.0995 0.2890 0.062 Uiso 1 1 calc R . .
H27C H 0.1540 0.0189 0.2923 0.062 Uiso 1 1 calc R . .
P1 P 0.0000 0.5000 0.0000 0.0480(4) Uani 1 2 d S . .
F1A F 0.05751(17) 0.5746(2) 0.04707(15) 0.0505(7) Uani 0.845(3) 1 d P A 1
F2A F 0.0421(2) 0.4297(2) 0.06033(17) 0.0629(9) Uani 0.845(3) 1 d P A 1
F3A F -0.06029(19) 0.5203(3) 0.0455(2) 0.0658(9) Uani 0.845(3) 1 d P A 1
F1B F -0.0332(10) 0.4630(13) 0.0575(9) 0.0505(7) Uani 0.155(3) 1 d P A 2
F2B F -0.0008(12) 0.5986(12) 0.0395(10) 0.0629(9) Uani 0.155(3) 1 d P A 2
F3B F 0.0848(10) 0.4788(14) 0.0553(11) 0.0658(9) Uani 0.155(3) 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 N2 2.020(3) . ?
Ir1 N2 2.020(3) 2 ?
Ir1 N1 2.025(4) . ?
Ir1 N3 2.028(3) . ?
Ir1 C19 2.128(3) . ?
Ir1 C19 2.128(3) 2 ?
N1 C1 1.363(4) . ?
N1 C1 1.363(4) 2 ?
N2 C4 1.363(4) . ?
N2 C7 1.369(4) . ?
N3 C9 1.370(4) . ?
N3 C9 1.370(4) 2 ?
N4 C19 1.369(4) . ?
N4 C21 1.389(4) . ?
N4 C20 1.457(4) . ?
N5 C19 1.373(4) . ?
N5 C26 1.397(5) . ?
N5 C27 1.464(4) . ?
C1 C3 1.401(5) . ?
C1 C2A 1.442(7) . ?
C1 C2B 1.540(8) . ?
C2A C11A 1.494(9) . ?
C2A C2A 1.604(12) 2 ?
C2B C2B 1.405(16) 2 ?
C2B C11B 1.509(11) . ?
C3 C4 1.388(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.457(4) . ?
C5 C6 1.360(5) . ?
C5 C13 1.498(5) . ?
C6 C7 1.450(4) . ?
C6 C15 1.507(5) . ?
C7 C8 1.392(5) . ?
C8 C9 1.397(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.455(4) . ?
C10 C10 1.355(7) 2 ?
C10 C17 1.506(5) . ?
C11A C12A 1.527(11) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C11B C12B 1.495(13) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13 C14 1.512(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.483(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.504(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.388(5) . ?
C21 C22 1.391(5) . ?
C22 C23 1.383(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.399(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(5) . ?
C25 H25 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
P1 F1B 1.507(15) 5_565 ?
P1 F1B 1.507(15) . ?
P1 F2A 1.576(3) . ?
P1 F2A 1.576(3) 5_565 ?
P1 F3B 1.594(19) . ?
P1 F3B 1.594(19) 5_565 ?
P1 F1A 1.604(3) 5_565 ?
P1 F1A 1.604(3) . ?
P1 F3A 1.612(3) 5_565 ?
P1 F3A 1.612(3) . ?
P1 F2B 1.67(2) 5_565 ?
P1 F2B 1.67(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ir1 N2 179.73(13) . 2 ?
N2 Ir1 N1 90.14(7) . . ?
N2 Ir1 N1 90.14(7) 2 . ?
N2 Ir1 N3 89.86(7) . . ?
N2 Ir1 N3 89.86(7) 2 . ?
N1 Ir1 N3 180.0 . . ?
N2 Ir1 C19 90.89(11) . . ?
N2 Ir1 C19 89.12(11) 2 . ?
N1 Ir1 C19 88.81(7) . . ?
N3 Ir1 C19 91.19(7) . . ?
N2 Ir1 C19 89.12(11) . 2 ?
N2 Ir1 C19 90.89(11) 2 2 ?
N1 Ir1 C19 88.81(7) . 2 ?
N3 Ir1 C19 91.19(7) . 2 ?
C19 Ir1 C19 177.62(15) . 2 ?
C1 N1 C1 109.0(4) . 2 ?
C1 N1 Ir1 125.5(2) . . ?
C1 N1 Ir1 125.5(2) 2 . ?
C4 N2 C7 108.7(3) . . ?
C4 N2 Ir1 125.2(2) . . ?
C7 N2 Ir1 126.1(2) . . ?
C9 N3 C9 108.0(3) . 2 ?
C9 N3 Ir1 126.02(17) . . ?
C9 N3 Ir1 126.02(17) 2 . ?
C19 N4 C21 112.0(3) . . ?
C19 N4 C20 129.0(3) . . ?
C21 N4 C20 119.0(3) . . ?
C19 N5 C26 111.7(3) . . ?
C19 N5 C27 128.9(3) . . ?
C26 N5 C27 119.4(3) . . ?
N1 C1 C3 124.3(3) . . ?
N1 C1 C2A 110.1(4) . . ?
C3 C1 C2A 125.3(4) . . ?
N1 C1 C2B 105.2(4) . . ?
C3 C1 C2B 126.8(4) . . ?
C1 C2A C11A 126.2(5) . . ?
C1 C2A C2A 99.2(3) . 2 ?
C11A C2A C2A 126.4(4) . 2 ?
C2B C2B C11B 124.4(5) 2 . ?
C2B C2B C1 99.3(5) 2 . ?
C11B C2B C1 124.1(7) . . ?
C4 C3 C1 126.4(3) . . ?
C4 C3 H3 116.8 . . ?
C1 C3 H3 116.8 . . ?
N2 C4 C3 124.6(3) . . ?
N2 C4 C5 108.6(3) . . ?
C3 C4 C5 126.3(3) . . ?
C6 C5 C4 106.8(3) . . ?
C6 C5 C13 128.4(3) . . ?
C4 C5 C13 124.5(3) . . ?
C5 C6 C7 107.5(3) . . ?
C5 C6 C15 127.7(3) . . ?
C7 C6 C15 124.8(3) . . ?
N2 C7 C8 124.2(3) . . ?
N2 C7 C6 108.3(3) . . ?
C8 C7 C6 126.6(3) . . ?
C7 C8 C9 126.6(3) . . ?
C7 C8 H8 116.7 . . ?
C9 C8 H8 116.7 . . ?
N3 C9 C8 124.0(3) . . ?
N3 C9 C10 108.8(3) . . ?
C8 C9 C10 126.9(3) . . ?
C10 C10 C9 107.21(18) 2 . ?
C10 C10 C17 127.57(19) 2 . ?
C9 C10 C17 125.2(3) . . ?
C2A C11A C12A 114.1(7) . . ?
C2A C11A H11A 108.7 . . ?
C12A C11A H11A 108.7 . . ?
C2A C11A H11B 108.7 . . ?
C12A C11A H11B 108.7 . . ?
H11A C11A H11B 107.6 . . ?
C12B C11B C2B 115.4(9) . . ?
C12B C11B H11C 108.4 . . ?
C2B C11B H11C 108.4 . . ?
C12B C11B H11D 108.4 . . ?
C2B C11B H11D 108.4 . . ?
H11C C11B H11D 107.5 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C5 C13 C14 111.5(3) . . ?
C5 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
C5 C13 H13B 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C6 114.3(4) . . ?
C16 C15 H15A 108.7 . . ?
C6 C15 H15A 108.7 . . ?
C16 C15 H15B 108.7 . . ?
C6 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C10 114.3(3) . . ?
C18 C17 H17A 108.7 . . ?
C10 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C10 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C19 N5 104.1(3) . . ?
N4 C19 Ir1 127.6(2) . . ?
N5 C19 Ir1 128.2(2) . . ?
N4 C20 H20A 109.5 . . ?
N4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 N4 106.3(3) . . ?
C26 C21 C22 121.6(3) . . ?
N4 C21 C22 132.0(3) . . ?
C23 C22 C21 116.9(3) . . ?
C23 C22 H22 121.5 . . ?
C21 C22 H22 121.5 . . ?
C22 C23 C24 121.3(4) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C25 C24 C23 121.9(3) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
C24 C25 C26 116.7(4) . . ?
C24 C25 H25 121.7 . . ?
C26 C25 H25 121.7 . . ?
C21 C26 C25 121.6(3) . . ?
C21 C26 N5 105.9(3) . . ?
C25 C26 N5 132.5(3) . . ?
N5 C27 H27A 109.5 . . ?
N5 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N5 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
F1B P1 F1B 180.0(14) 5_565 . ?
F2A P1 F2A 180.0(2) . 5_565 ?
F1B P1 F3B 92.4(9) 5_565 . ?
F1B P1 F3B 87.6(9) . . ?
F3B P1 F3B 180.0(9) . 5_565 ?
F2A P1 F1A 90.81(15) . 5_565 ?
F2A P1 F1A 89.19(15) 5_565 5_565 ?
F1A P1 F1A 180.0(3) 5_565 . ?
F2A P1 F3A 90.6(2) . 5_565 ?
F2A P1 F3A 89.4(2) 5_565 5_565 ?
F1A P1 F3A 89.44(16) 5_565 5_565 ?
F1A P1 F3A 90.56(16) . 5_565 ?
F2A P1 F3A 89.4(2) . . ?
F2A P1 F3A 90.6(2) 5_565 . ?
F3A P1 F3A 180.00(18) 5_565 . ?
F1B P1 F2B 86.7(10) 5_565 5_565 ?
F1B P1 F2B 93.3(10) . 5_565 ?
F3B P1 F2B 88.7(10) . 5_565 ?
F3B P1 F2B 91.3(10) 5_565 5_565 ?
F3B P1 F2B 91.3(10) . . ?
F3B P1 F2B 88.7(10) 5_565 . ?
F2B P1 F2B 180.0(11) 5_565 . ?

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
N2 Ir1 N1 C1 -16.9(3) . . . . ?
N2 Ir1 N1 C1 163.1(3) 2 . . . ?
C19 Ir1 N1 C1 -107.8(3) . . . . ?
C19 Ir1 N1 C1 72.2(3) 2 . . . ?
N2 Ir1 N1 C1 163.1(3) . . . 2 ?
N2 Ir1 N1 C1 -16.9(3) 2 . . 2 ?
C19 Ir1 N1 C1 72.2(3) . . . 2 ?
C19 Ir1 N1 C1 -107.8(3) 2 . . 2 ?
N1 Ir1 N2 C4 19.3(2) . . . . ?
N3 Ir1 N2 C4 -160.7(2) . . . . ?
C19 Ir1 N2 C4 108.1(3) . . . . ?
C19 Ir1 N2 C4 -69.5(3) 2 . . . ?
N1 Ir1 N2 C7 -163.4(2) . . . . ?
N3 Ir1 N2 C7 16.6(2) . . . . ?
C19 Ir1 N2 C7 -74.6(3) . . . . ?
C19 Ir1 N2 C7 107.8(3) 2 . . . ?
N2 Ir1 N3 C9 -15.81(17) . . . . ?
N2 Ir1 N3 C9 164.19(17) 2 . . . ?
C19 Ir1 N3 C9 75.07(18) . . . . ?
C19 Ir1 N3 C9 -104.93(18) 2 . . . ?
N2 Ir1 N3 C9 164.19(17) . . . 2 ?
N2 Ir1 N3 C9 -15.81(17) 2 . . 2 ?
C19 Ir1 N3 C9 -104.93(18) . . . 2 ?
C19 Ir1 N3 C9 75.07(18) 2 . . 2 ?
C1 N1 C1 C3 -173.6(5) 2 . . . ?
Ir1 N1 C1 C3 6.4(5) . . . . ?
C1 N1 C1 C2A 12.6(3) 2 . . . ?
Ir1 N1 C1 C2A -167.4(3) . . . . ?
C1 N1 C1 C2B -14.1(4) 2 . . . ?
Ir1 N1 C1 C2B 165.9(4) . . . . ?
N1 C1 C2A C11A -178.4(6) . . . . ?
C3 C1 C2A C11A 7.8(10) . . . . ?
C2B C1 C2A C11A -95.0(11) . . . . ?
N1 C1 C2A C2A -28.9(7) . . . 2 ?
C3 C1 C2A C2A 157.4(5) . . . 2 ?
C2B C1 C2A C2A 54.5(9) . . . 2 ?
N1 C1 C2B C2B 39.0(9) . . . 2 ?
C3 C1 C2B C2B -162.2(7) . . . 2 ?
C2A C1 C2B C2B -65.8(10) . . . 2 ?
N1 C1 C2B C11B -177.7(8) . . . . ?
C3 C1 C2B C11B -18.8(11) . . . . ?
C2A C1 C2B C11B 77.5(11) . . . . ?
N1 C1 C3 C4 9.9(7) . . . . ?
C2A C1 C3 C4 -177.2(5) . . . . ?
C2B C1 C3 C4 -145.2(6) . . . . ?
C7 N2 C4 C3 170.9(3) . . . . ?
Ir1 N2 C4 C3 -11.4(5) . . . . ?
C7 N2 C4 C5 -1.7(3) . . . . ?
Ir1 N2 C4 C5 176.0(2) . . . . ?
C1 C3 C4 N2 -7.2(6) . . . . ?
C1 C3 C4 C5 164.1(4) . . . . ?
N2 C4 C5 C6 3.3(4) . . . . ?
C3 C4 C5 C6 -169.1(3) . . . . ?
N2 C4 C5 C13 -172.1(3) . . . . ?
C3 C4 C5 C13 15.5(5) . . . . ?
C4 C5 C6 C7 -3.4(4) . . . . ?
C13 C5 C6 C7 171.7(3) . . . . ?
C4 C5 C6 C15 179.7(3) . . . . ?
C13 C5 C6 C15 -5.2(6) . . . . ?
C4 N2 C7 C8 169.6(3) . . . . ?
Ir1 N2 C7 C8 -8.1(4) . . . . ?
C4 N2 C7 C6 -0.4(3) . . . . ?
Ir1 N2 C7 C6 -178.1(2) . . . . ?
C5 C6 C7 N2 2.5(4) . . . . ?
C15 C6 C7 N2 179.5(3) . . . . ?
C5 C6 C7 C8 -167.2(3) . . . . ?
C15 C6 C7 C8 9.7(5) . . . . ?
N2 C7 C8 C9 -9.0(5) . . . . ?
C6 C7 C8 C9 159.2(3) . . . . ?
C9 N3 C9 C8 -173.6(4) 2 . . . ?
Ir1 N3 C9 C8 6.4(4) . . . . ?
C9 N3 C9 C10 0.28(15) 2 . . . ?
Ir1 N3 C9 C10 -179.72(15) . . . . ?
C7 C8 C9 N3 9.8(5) . . . . ?
C7 C8 C9 C10 -162.9(3) . . . . ?
N3 C9 C10 C10 -0.8(4) . . . 2 ?
C8 C9 C10 C10 172.8(3) . . . 2 ?
N3 C9 C10 C17 -178.5(3) . . . . ?
C8 C9 C10 C17 -4.9(5) . . . . ?
C1 C2A C11A C12A 78.9(9) . . . . ?
C2A C2A C11A C12A -62.7(11) 2 . . . ?
C2B C2B C11B C12B 59.1(15) 2 . . . ?
C1 C2B C11B C12B -75.4(11) . . . . ?
C6 C5 C13 C14 -95.5(4) . . . . ?
C4 C5 C13 C14 78.8(4) . . . . ?
C5 C6 C15 C16 87.3(5) . . . . ?
C7 C6 C15 C16 -89.0(5) . . . . ?
C10 C10 C17 C18 100.2(5) 2 . . . ?
C9 C10 C17 C18 -82.5(4) . . . . ?
C21 N4 C19 N5 -0.9(3) . . . . ?
C20 N4 C19 N5 176.2(3) . . . . ?
C21 N4 C19 Ir1 175.2(2) . . . . ?
C20 N4 C19 Ir1 -7.7(4) . . . . ?
C26 N5 C19 N4 0.1(3) . . . . ?
C27 N5 C19 N4 -179.1(3) . . . . ?
C26 N5 C19 Ir1 -176.0(2) . . . . ?
C27 N5 C19 Ir1 4.8(5) . . . . ?
N2 Ir1 C19 N4 147.2(3) . . . . ?
N2 Ir1 C19 N4 -32.5(3) 2 . . . ?
N1 Ir1 C19 N4 -122.7(2) . . . . ?
N3 Ir1 C19 N4 57.3(2) . . . . ?
N2 Ir1 C19 N5 -37.6(3) . . . . ?
N2 Ir1 C19 N5 142.7(3) 2 . . . ?
N1 Ir1 C19 N5 52.6(3) . . . . ?
N3 Ir1 C19 N5 -127.4(3) . . . . ?
C19 N4 C21 C26 1.4(3) . . . . ?
C20 N4 C21 C26 -176.0(3) . . . . ?
C19 N4 C21 C22 179.0(3) . . . . ?
C20 N4 C21 C22 1.6(5) . . . . ?
C26 C21 C22 C23 0.2(5) . . . . ?
N4 C21 C22 C23 -177.1(3) . . . . ?
C21 C22 C23 C24 0.2(5) . . . . ?
C22 C23 C24 C25 -0.7(5) . . . . ?
C23 C24 C25 C26 0.6(5) . . . . ?
N4 C21 C26 C25 177.7(3) . . . . ?
C22 C21 C26 C25 -0.3(5) . . . . ?
N4 C21 C26 N5 -1.2(3) . . . . ?
C22 C21 C26 N5 -179.2(3) . . . . ?
C24 C25 C26 C21 -0.1(5) . . . . ?
C24 C25 C26 N5 178.4(3) . . . . ?
C19 N5 C26 C21 0.7(3) . . . . ?
C27 N5 C26 C21 -180.0(3) . . . . ?
C19 N5 C26 C25 -178.0(3) . . . . ?
C27 N5 C26 C25 1.3(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        65.90
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.109
####################################################################### 
# 
# 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_david173_0m-p-1
_database_code_depnum_ccdc_archive 'CCDC 1846461'
_audit_update_record             
;
2018-05-31 deposited with the CCDC.
2018-09-28 downloaded from the CCDC.
;
_audit_creation_date             2015-06-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C58 H52 Ir N8, F6 P, 0.13(C H2 Cl2)'
_chemical_formula_sum            'C58.12 H52.25 Cl0.25 F6 Ir N8 P'
_chemical_formula_weight         1208.86
_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'
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                   12.7322(6)
_cell_length_b                   16.8417(10)
_cell_length_c                   26.2843(12)
_cell_angle_alpha                77.893(3)
_cell_angle_beta                 84.194(2)
_cell_angle_gamma                78.728(3)
_cell_volume                     5393.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9387
_cell_measurement_temperature    100
_cell_measurement_theta_max      43.87
_cell_measurement_theta_min      2.73
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.745
_exptl_absorpt_correction_T_max  0.7488
_exptl_absorpt_correction_T_min  0.5526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0870 before and 0.0664 after correction.
The Ratio of minimum to maximum transmission is 0.7380.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'dull dark red'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2429
_exptl_crystal_recrystallization_method DCM/Et2O
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.002
_exptl_crystal_size_min          0.002
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0850
_diffrn_reflns_Laue_measured_fraction_full 0.415
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28233
_diffrn_reflns_point_group_measured_fraction_full 0.415
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         44.375
_diffrn_reflns_theta_min         1.722
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.415
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5880
_reflns_number_total             8106
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.744
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1226
_refine_ls_number_reflns         8106
_refine_ls_number_restraints     980
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0559
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0670P)²+50.9990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1526
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1S-C1S = Cl2S-C1S
 1.78 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.02
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(Cl2S) \\sim Ueq, Uanis(C1S) \\sim Ueq, Uanis(Cl1S) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl1S) = Uanis(Cl2S) = Uanis(C1S)
Uanis(N4A) = Uanis(N1A) = Uanis(C49A) = Uanis(N3A) = Uanis(Ir1A) = Uanis(N2A) =
Uanis(C54A)
Uanis(N1) = Uanis(C4) = Uanis(C3) = Uanis(C2) = Uanis(C1) = Uanis(C20) =
Uanis(C19) = Uanis(N4) = Uanis(N3) = Uanis(C14) = Uanis(C15) = Uanis(C16) =
Uanis(C11) = Uanis(C10) = Uanis(C9) = Uanis(N2) = Uanis(C6) = Uanis(C5)
4. Others
 Fixed Sof: Cl1S(0.25) Cl2S(0.25) C1S(0.25) H1SA(0.25) H1SB(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB)
5.b Aromatic/amide H refined with riding coordinates:
 C36(H36), C25(H25), C2A(H2A), C26(H26), C12A(H12A), C39A(H39A), C43A(H43A),
 C13A(H13A), C47A(H47A), C39(H39), C23A(H23A), C3(H3), C40(H40), C7(H7),
 C37A(H37A), C40A(H40A), C25A(H25A), C46(H46), C18A(H18A), C8(H8), C46A(H46A),
 C32A(H32A), C47(H47), C18(H18), C13(H13), C44A(H44A), C2(H2), C33A(H33A),
 C29(H29), C22(H22), C36A(H36A), C22A(H22A), C30(H30), C37(H37), C17(H17),
 C26A(H26A), C44(H44), C3A(H3A), C33(H33), C32(H32), C23(H23), C12(H12),
 C29A(H29A), C17A(H17A), C30A(H30A), C7A(H7A), C8A(H8A), C43(H43), C51A(H51A),
 C56(H56), C55(H55), C50A(H50A), C55A(H55A), C50(H50), C51(H51), C56A(H56A)
5.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C41A(H41D,H41E,H41F), C41(H41A,H41B,H41C), C27A(H27D,
 H27E,H27F), C48A(H48D,H48E,H48F), C48(H48A,H48B,H48C), C52A(H52D,H52E,H52F),
 C53A(H53D,H53E,H53F), C58A(H58D,H58E,H58F), C57A(H57D,H57E,H57F), C57(H57A,
 H57B,H57C), C58(H58A,H58B,H58C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C),
 C34A(H34D,H34E,H34F), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.36218(5) 0.77958(5) 0.26887(3) 0.0282(3) Uani 1 1 d . U . . .
Ir1A Ir 0.73823(5) 1.20694(5) 0.25556(2) 0.0252(3) Uani 1 1 d . U . . .
P1 P 0.1406(4) 0.3743(4) 0.3672(2) 0.0567(16) Uani 1 1 d . U . . .
N1A N 0.7617(9) 1.0820(8) 0.2609(5) 0.0252(3) Uani 1 1 d . U . . .
F2 F 0.2506(7) 0.3769(6) 0.3919(3) 0.053(3) Uani 1 1 d . U . . .
N3A N 0.7044(9) 1.3316(8) 0.2509(5) 0.0252(3) Uani 1 1 d . U . . .
N2A N 0.7678(9) 1.2231(8) 0.1778(4) 0.0252(3) Uani 1 1 d . U . . .
F1 F 0.1203(7) 0.4729(6) 0.3523(3) 0.056(3) Uani 1 1 d . U . . .
N1 N 0.2066(9) 0.7828(8) 0.2955(4) 0.0270(8) Uani 1 1 d . U . . .
F3 F 0.0761(8) 0.3800(7) 0.4221(4) 0.070(3) Uani 1 1 d . U . . .
C36 C 0.7396(11) 0.7338(10) 0.3882(5) 0.029(3) Uani 1 1 d . U . . .
H36 H 0.6987 0.7829 0.3952 0.035 Uiso 1 1 calc R . . . .
N2 N 0.3180(9) 0.7931(8) 0.1947(4) 0.0270(8) Uani 1 1 d . U . . .
N4 N 0.4061(9) 0.7676(8) 0.3425(4) 0.0270(8) Uani 1 1 d . U . . .
F4 F 0.1641(8) 0.2767(7) 0.3812(5) 0.087(4) Uani 1 1 d . U . . .
F5 F 0.0330(7) 0.3734(8) 0.3412(4) 0.090(4) Uani 1 1 d . U . . .
N3 N 0.5170(9) 0.7750(8) 0.2422(4) 0.0270(8) Uani 1 1 d . U . . .
N4A N 0.7175(9) 1.1912(8) 0.3343(4) 0.0252(3) Uani 1 1 d . U . . .
C1A C 0.7403(11) 1.0270(10) 0.3045(6) 0.024(3) Uani 1 1 d . U . . .
C5A C 0.8382(11) 1.0785(11) 0.1708(6) 0.029(3) Uani 1 1 d . U . . .
C16A C 0.7163(11) 1.2525(11) 0.3634(5) 0.023(3) Uani 1 1 d . U . . .
C35 C 0.7063(11) 0.6947(11) 0.3520(6) 0.029(3) Uani 1 1 d . U . . .
C25 C -0.0786(12) 0.7211(11) 0.1426(6) 0.039(4) Uani 1 1 d . U . . .
H25 H -0.1175 0.7493 0.1141 0.047 Uiso 1 1 calc R . . . .
C2A C 0.7699(11) 0.9461(10) 0.2911(6) 0.025(3) Uani 1 1 d . U . . .
H2A H 0.7608 0.8968 0.3133 0.030 Uiso 1 1 calc R . . . .
F6 F 0.2057(7) 0.3701(7) 0.3113(4) 0.067(3) Uani 1 1 d . U . . .
C20A C 0.7080(11) 1.0432(10) 0.3534(5) 0.024(3) Uani 1 1 d . U . . .
C42 C 0.1630(12) 0.8257(11) 0.4309(6) 0.032(3) Uani 1 1 d . U . . .
C24 C -0.0957(13) 0.6437(12) 0.1657(7) 0.045(4) Uani 1 1 d . U . . .
C6A C 0.8140(11) 1.1643(11) 0.1499(6) 0.030(3) Uani 1 1 d . U . . .
C26 C -0.0061(12) 0.7593(11) 0.1597(6) 0.034(4) Uani 1 1 d . U . . .
H26 H 0.0017 0.8129 0.1439 0.041 Uiso 1 1 calc R . . . .
C14A C 0.7013(11) 1.3720(10) 0.2915(6) 0.025(3) Uani 1 1 d . U . . .
C12A C 0.6629(11) 1.4678(11) 0.2184(6) 0.033(4) Uani 1 1 d . U . . .
H12A H 0.6447 1.5175 0.1952 0.040 Uiso 1 1 calc R . . . .
C4 C 0.1291(11) 0.7635(10) 0.2693(5) 0.0270(8) Uani 1 1 d . U . . .
C39A C 0.7888(12) 1.4325(10) 0.4471(6) 0.031(3) Uani 1 1 d . U . . .
H39A H 0.8492 1.4267 0.4656 0.037 Uiso 1 1 calc R . . . .
C43A C 0.7686(13) 0.9263(10) 0.4280(6) 0.032(4) Uani 1 1 d . U . . .
H43A H 0.8395 0.9314 0.4179 0.038 Uiso 1 1 calc R . . . .
C19 C 0.3352(11) 0.7863(10) 0.3833(6) 0.0270(8) Uani 1 1 d . U . . .
C21 C 0.0553(12) 0.7154(11) 0.2013(6) 0.032(3) Uani 1 1 d . U . . .
C4A C 0.8081(11) 1.0407(10) 0.2224(6) 0.026(3) Uani 1 1 d . U . . .
C13A C 0.6763(11) 1.4587(10) 0.2700(6) 0.030(3) Uani 1 1 d . U . . .
H13A H 0.6705 1.5013 0.2883 0.036 Uiso 1 1 calc R . . . .
C14 C 0.6062(11) 0.7497(10) 0.2718(5) 0.0270(8) Uani 1 1 d . U . . .
C35A C 0.7078(12) 1.3888(10) 0.3825(6) 0.028(3) Uani 1 1 d . U . . .
C15 C 0.5985(11) 0.7283(10) 0.3265(5) 0.0270(8) Uani 1 1 d . U . . .
C47A C 0.5814(12) 0.9659(10) 0.4160(6) 0.034(4) Uani 1 1 d . U . . .
H47A H 0.5246 0.9990 0.3977 0.041 Uiso 1 1 calc R . . . .
C11A C 0.6817(11) 1.3870(10) 0.2063(6) 0.029(3) Uani 1 1 d . U . . .
C39 C 0.8680(11) 0.5934(10) 0.3635(5) 0.024(3) Uani 1 1 d . U . . .
H39 H 0.9123 0.5471 0.3542 0.029 Uiso 1 1 calc R . . . .
C45A C 0.6412(14) 0.8629(11) 0.4886(6) 0.042(4) Uani 1 1 d . U . . .
C23A C 0.8616(12) 0.9286(10) 0.0781(6) 0.032(4) Uani 1 1 d . U . . .
H23A H 0.8180 0.8991 0.0661 0.039 Uiso 1 1 calc R . . . .
C27 C -0.1793(15) 0.6052(13) 0.1449(7) 0.077(6) Uani 1 1 d . U . . .
H27A H -0.2480 0.6189 0.1628 0.115 Uiso 1 1 calc GR . . . .
H27B H -0.1576 0.5463 0.1509 0.115 Uiso 1 1 calc GR . . . .
H27C H -0.1844 0.6265 0.1082 0.115 Uiso 1 1 calc GR . . . .
C42A C 0.6880(12) 0.9748(10) 0.3981(6) 0.029(3) Uani 1 1 d . U . . .
C3 C 0.0303(11) 0.7739(9) 0.3014(5) 0.0270(8) Uani 1 1 d . U . . .
H3 H -0.0361 0.7658 0.2937 0.032 Uiso 1 1 calc R . . . .
C6 C 0.2248(11) 0.7702(10) 0.1831(5) 0.0270(8) Uani 1 1 d . U . . .
C41A C 0.6956(12) 1.5401(10) 0.4985(6) 0.037(4) Uani 1 1 d . U . . .
H41D H 0.7485 1.5149 0.5234 0.055 Uiso 1 1 calc GR . . . .
H41E H 0.6256 1.5462 0.5163 0.055 Uiso 1 1 calc GR . . . .
H41F H 0.7099 1.5933 0.4812 0.055 Uiso 1 1 calc GR . . . .
C38 C 0.8977(11) 0.6284(10) 0.4012(6) 0.025(3) Uani 1 1 d . U . . .
C31 C 0.6462(12) 0.9226(12) 0.0021(7) 0.044(4) Uani 1 1 d . U . . .
C9 C 0.3799(11) 0.8146(10) 0.1505(6) 0.0270(8) Uani 1 1 d . U . . .
C21A C 0.8827(12) 1.0219(10) 0.1330(6) 0.028(3) Uani 1 1 d . U . . .
C40 C 0.7732(11) 0.6257(10) 0.3389(6) 0.027(3) Uani 1 1 d . U . . .
H40 H 0.7545 0.6009 0.3135 0.032 Uiso 1 1 calc R . . . .
C16 C 0.5080(11) 0.7391(10) 0.3603(6) 0.0270(8) Uani 1 1 d . U . . .
C1 C 0.1640(11) 0.8000(10) 0.3430(5) 0.0270(8) Uani 1 1 d . U . . .
C7 C 0.2329(11) 0.7815(10) 0.1263(5) 0.028(3) Uani 1 1 d . U . . .
H7 H 0.1833 0.7699 0.1065 0.033 Uiso 1 1 calc R . . . .
C28A C 0.6503(14) 1.4430(11) 0.1117(6) 0.038(3) Uani 1 1 d . U . . .
C11 C 0.5516(11) 0.8052(10) 0.1922(5) 0.0270(8) Uani 1 1 d . U . . .
C37A C 0.6105(12) 1.4902(10) 0.4318(6) 0.034(4) Uani 1 1 d . U . . .
H37A H 0.5469 1.5252 0.4388 0.041 Uiso 1 1 calc R . . . .
C9A C 0.7379(11) 1.2953(11) 0.1427(6) 0.027(3) Uani 1 1 d . U . . .
C40A C 0.7964(11) 1.3852(10) 0.4093(5) 0.025(3) Uani 1 1 d . U . . .
H40A H 0.8607 1.3512 0.4021 0.030 Uiso 1 1 calc R . . . .
C25A C 1.0302(12) 0.9692(10) 0.0774(5) 0.028(3) Uani 1 1 d . U . . .
H25A H 1.1023 0.9652 0.0662 0.033 Uiso 1 1 calc R . . . .
C46 C 0.0461(11) 0.7883(11) 0.5086(6) 0.033(4) Uani 1 1 d . U . . .
H46 H 0.0058 0.7508 0.5283 0.039 Uiso 1 1 calc R . . . .
C18A C 0.6901(11) 1.1359(11) 0.4207(6) 0.033(4) Uani 1 1 d . U . . .
H18A H 0.6760 1.0990 0.4512 0.040 Uiso 1 1 calc R . . . .
C41 C 0.9969(11) 0.5893(11) 0.4298(6) 0.041(5) Uani 1 1 d . U . . .
H41A H 1.0073 0.5305 0.4333 0.062 Uiso 1 1 calc GR . . . .
H41B H 0.9889 0.6032 0.4638 0.062 Uiso 1 1 calc GR . . . .
H41C H 1.0578 0.6093 0.4107 0.062 Uiso 1 1 calc GR . . . .
C8 C 0.3216(11) 0.8109(10) 0.1070(6) 0.029(3) Uani 1 1 d . U . . .
H8 H 0.3422 0.8263 0.0719 0.035 Uiso 1 1 calc R . . . .
C24A C 0.9686(12) 0.9247(10) 0.0592(6) 0.031(3) Uani 1 1 d . U . . .
C46A C 0.5607(13) 0.9094(11) 0.4596(6) 0.040(4) Uani 1 1 d . U . . .
H46A H 0.4902 0.9027 0.4695 0.048 Uiso 1 1 calc R . . . .
C32A C 0.5043(16) 1.5327(12) 0.0672(7) 0.055(4) Uani 1 1 d . U . . .
H32A H 0.4308 1.5490 0.0640 0.066 Uiso 1 1 calc R . . . .
C47 C 0.1034(11) 0.7707(11) 0.4625(5) 0.032(4) Uani 1 1 d . U . . .
H47 H 0.1015 0.7211 0.4527 0.038 Uiso 1 1 calc R . . . .
C18 C 0.3965(11) 0.7636(10) 0.4293(6) 0.034(3) Uani 1 1 d . U . . .
H18 H 0.3701 0.7687 0.4629 0.041 Uiso 1 1 calc R . . . .
C13 C 0.6995(12) 0.7619(10) 0.2374(6) 0.031(3) Uani 1 1 d . U . . .
H13 H 0.7703 0.7479 0.2467 0.037 Uiso 1 1 calc R . . . .
C28 C 0.5394(12) 0.8587(11) 0.0978(6) 0.032(3) Uani 1 1 d . U . . .
C44A C 0.7467(13) 0.8702(11) 0.4725(6) 0.039(4) Uani 1 1 d . U . . .
H44A H 0.8026 0.8375 0.4916 0.047 Uiso 1 1 calc R . . . .
C2 C 0.0518(11) 0.7975(9) 0.3441(6) 0.0270(8) Uani 1 1 d . U . . .
H2 H 0.0014 0.8105 0.3706 0.032 Uiso 1 1 calc R . . . .
C33A C 0.5401(14) 1.4665(11) 0.1081(6) 0.047(4) Uani 1 1 d . U . . .
H33A H 0.4921 1.4401 0.1315 0.057 Uiso 1 1 calc R . . . .
C29 C 0.5817(12) 0.8073(11) 0.0631(6) 0.041(4) Uani 1 1 d . U . . .
H29 H 0.5748 0.7520 0.0708 0.049 Uiso 1 1 calc R . . . .
C22 C 0.0361(12) 0.6381(11) 0.2265(6) 0.038(4) Uani 1 1 d . U . . .
H22 H 0.0733 0.6097 0.2555 0.046 Uiso 1 1 calc R . . . .
C36A C 0.6133(12) 1.4425(10) 0.3938(6) 0.032(3) Uani 1 1 d . U . . .
H36A H 0.5524 1.4464 0.3760 0.038 Uiso 1 1 calc R . . . .
C10 C 0.4848(11) 0.8270(10) 0.1503(5) 0.0270(8) Uani 1 1 d . U . . .
C22A C 0.8206(12) 0.9766(10) 0.1149(6) 0.031(3) Uani 1 1 d . U . . .
H22A H 0.7495 0.9783 0.1276 0.037 Uiso 1 1 calc R . . . .
C30 C 0.6354(12) 0.8400(12) 0.0160(6) 0.042(4) Uani 1 1 d . U . . .
H30 H 0.6648 0.8048 -0.0068 0.051 Uiso 1 1 calc R . . . .
C19A C 0.7036(11) 1.1204(11) 0.3680(6) 0.026(3) Uani 1 1 d . U . . .
C37 C 0.8323(11) 0.6999(10) 0.4134(5) 0.028(3) Uani 1 1 d . U . . .
H37 H 0.8518 0.7247 0.4386 0.033 Uiso 1 1 calc R . . . .
C27A C 1.0138(12) 0.8634(10) 0.0233(6) 0.039(5) Uani 1 1 d . U . . .
H27D H 1.0358 0.8096 0.0441 0.059 Uiso 1 1 calc GR . . . .
H27E H 1.0744 0.8810 0.0024 0.059 Uiso 1 1 calc GR . . . .
H27F H 0.9595 0.8613 0.0011 0.059 Uiso 1 1 calc GR . . . .
C38A C 0.6998(13) 1.4872(10) 0.4597(6) 0.032(3) Uani 1 1 d . U . . .
C17 C 0.4981(12) 0.7338(10) 0.4147(6) 0.035(3) Uani 1 1 d . U . . .
H17 H 0.5534 0.7130 0.4371 0.042 Uiso 1 1 calc R . . . .
C26A C 0.9877(11) 1.0200(10) 0.1122(5) 0.028(3) Uani 1 1 d . U . . .
H26A H 1.0297 1.0532 0.1218 0.034 Uiso 1 1 calc R . . . .
C44 C 0.1085(12) 0.9140(11) 0.4940(6) 0.038(4) Uani 1 1 d . U . . .
H44 H 0.1107 0.9632 0.5043 0.045 Uiso 1 1 calc R . . . .
C3A C 0.8129(11) 0.9528(10) 0.2415(5) 0.024(3) Uani 1 1 d . U . . .
H3A H 0.8397 0.9103 0.2235 0.029 Uiso 1 1 calc R . . . .
C33 C 0.5473(12) 0.9414(11) 0.0859(6) 0.040(4) Uani 1 1 d . U . . .
H33 H 0.5179 0.9762 0.1088 0.049 Uiso 1 1 calc R . . . .
C48A C 0.6177(14) 0.8001(11) 0.5373(6) 0.062(6) Uani 1 1 d . U . . .
H48D H 0.5428 0.8113 0.5479 0.093 Uiso 1 1 calc GR . . . .
H48E H 0.6594 0.8041 0.5648 0.093 Uiso 1 1 calc GR . . . .
H48F H 0.6361 0.7455 0.5298 0.093 Uiso 1 1 calc GR . . . .
C32 C 0.6013(11) 0.9718(11) 0.0378(6) 0.042(4) Uani 1 1 d . U . . .
H32 H 0.6068 1.0274 0.0299 0.050 Uiso 1 1 calc R . . . .
C23 C -0.0381(13) 0.6041(12) 0.2083(6) 0.045(4) Uani 1 1 d . U . . .
H23 H -0.0501 0.5521 0.2253 0.054 Uiso 1 1 calc R . . . .
C12 C 0.6667(11) 0.7969(10) 0.1899(6) 0.030(3) Uani 1 1 d . U . . .
H12 H 0.7105 0.8130 0.1605 0.035 Uiso 1 1 calc R . . . .
C10A C 0.6911(12) 1.3720(11) 0.1554(6) 0.032(3) Uani 1 1 d . U . . .
C29A C 0.7209(15) 1.4823(11) 0.0771(6) 0.049(4) Uani 1 1 d . U . . .
H29A H 0.7946 1.4657 0.0796 0.058 Uiso 1 1 calc R . . . .
C17A C 0.7019(11) 1.2137(11) 0.4167(6) 0.031(4) Uani 1 1 d . U . . .
H17A H 0.7009 1.2394 0.4449 0.037 Uiso 1 1 calc R . . . .
C5 C 0.1405(11) 0.7502(10) 0.2189(5) 0.0270(8) Uani 1 1 d . U . . .
C30A C 0.6786(16) 1.5491(12) 0.0376(7) 0.057(4) Uani 1 1 d . U . . .
H30A H 0.7258 1.5768 0.0144 0.068 Uiso 1 1 calc R . . . .
C15A C 0.7115(11) 1.3358(11) 0.3424(6) 0.026(3) Uani 1 1 d . U . . .
C7A C 0.8178(12) 1.2028(11) 0.0947(6) 0.032(3) Uani 1 1 d . U . . .
H7A H 0.8495 1.1773 0.0674 0.038 Uiso 1 1 calc R . . . .
C8A C 0.7686(11) 1.2796(11) 0.0904(6) 0.032(4) Uani 1 1 d . U . . .
H8A H 0.7556 1.3174 0.0595 0.039 Uiso 1 1 calc R . . . .
C43 C 0.1653(12) 0.8979(11) 0.4481(6) 0.037(4) Uani 1 1 d . U . . .
H43 H 0.2051 0.9359 0.4286 0.044 Uiso 1 1 calc R . . . .
C45 C 0.0490(12) 0.8595(11) 0.5249(6) 0.034(4) Uani 1 1 d . U . . .
C48 C -0.0071(13) 0.8739(11) 0.5757(6) 0.051(5) Uani 1 1 d . U . . .
H48A H -0.0782 0.8617 0.5779 0.077 Uiso 1 1 calc GR . . . .
H48B H -0.0113 0.9305 0.5781 0.077 Uiso 1 1 calc GR . . . .
H48C H 0.0322 0.8387 0.6038 0.077 Uiso 1 1 calc GR . . . .
C20 C 0.2237(11) 0.8060(10) 0.3827(5) 0.0270(8) Uani 1 1 d . U . . .
P1A P 0.1530(4) 1.2513(4) 0.1093(2) 0.0641(17) Uani 1 1 d . U . . .
F1A F 0.1780(7) 1.2891(8) 0.1572(4) 0.078(3) Uani 1 1 d . U . . .
F4A F 0.1297(8) 1.2119(8) 0.0621(4) 0.084(4) Uani 1 1 d . U . . .
F3A F 0.2714(8) 1.1970(7) 0.1119(4) 0.083(4) Uani 1 1 d . U . . .
F2A F 0.2020(9) 1.3226(8) 0.0695(4) 0.096(4) Uani 1 1 d . U . . .
F6A F 0.0364(8) 1.3060(8) 0.1076(4) 0.086(4) Uani 1 1 d . U . . .
F5A F 0.1057(9) 1.1806(8) 0.1500(4) 0.091(4) Uani 1 1 d . U . . .
N8 N 0.4098(10) 0.6025(9) 0.2401(5) 0.037(3) Uani 1 1 d . U . . .
N7 N 0.3462(9) 0.5923(9) 0.3192(5) 0.031(3) Uani 1 1 d . U . . .
N6A N 0.5239(10) 1.2050(8) 0.2038(5) 0.035(3) Uani 1 1 d . U . . .
N5 N 0.2616(10) 0.9654(9) 0.2325(5) 0.035(3) Uani 1 1 d . U . . .
N5A N 0.4855(9) 1.2567(8) 0.2713(4) 0.029(3) Uani 1 1 d . U . . .
N8A N 0.9745(9) 1.1416(9) 0.2905(4) 0.031(3) Uani 1 1 d . U . . .
N7A N 0.9600(10) 1.2665(9) 0.2476(5) 0.035(3) Uani 1 1 d . U . . .
N6 N 0.4073(10) 0.9579(9) 0.2682(5) 0.035(3) Uani 1 1 d . U . . .
C52A C 0.4838(12) 1.2829(11) 0.3214(6) 0.042(5) Uani 1 1 d . U . . .
H52D H 0.5173 1.2375 0.3466 0.063 Uiso 1 1 calc GR . . . .
H52E H 0.4109 1.3005 0.3334 0.063 Uiso 1 1 calc GR . . . .
H52F H 0.5222 1.3279 0.3169 0.063 Uiso 1 1 calc GR . . . .
C53A C 0.5719(12) 1.1576(11) 0.1638(6) 0.042(5) Uani 1 1 d . U . . .
H53D H 0.5170 1.1371 0.1506 0.063 Uiso 1 1 calc GR . . . .
H53E H 0.6247 1.1120 0.1788 0.063 Uiso 1 1 calc GR . . . .
H53F H 0.6053 1.1925 0.1358 0.063 Uiso 1 1 calc GR . . . .
C54 C 0.3779(12) 0.6470(11) 0.2790(7) 0.035(4) Uani 1 1 d . U . . .
C58A C 0.9664(12) 1.0562(11) 0.3137(6) 0.040(5) Uani 1 1 d . U . . .
H58D H 0.9058 1.0551 0.3385 0.060 Uiso 1 1 calc GR . . . .
H58E H 1.0307 1.0295 0.3308 0.060 Uiso 1 1 calc GR . . . .
H58F H 0.9573 1.0276 0.2868 0.060 Uiso 1 1 calc GR . . . .
C51A C 0.4172(12) 1.2375(10) 0.2041(6) 0.034(4) Uani 1 1 d . U . . .
H51A H 0.3709 1.2376 0.1789 0.041 Uiso 1 1 calc R . . . .
C49A C 0.5735(11) 1.2179(10) 0.2452(6) 0.0252(3) Uani 1 1 d . U . . .
C49 C 0.3423(13) 0.9112(11) 0.2570(6) 0.034(4) Uani 1 1 d . U . . .
C54A C 0.9016(12) 1.2051(11) 0.2640(6) 0.0252(3) Uani 1 1 d . U . . .
C56 C 0.3951(12) 0.5220(11) 0.2590(7) 0.041(4) Uani 1 1 d . U . . .
H56 H 0.4088 0.4797 0.2402 0.050 Uiso 1 1 calc R . . . .
C55 C 0.3588(12) 0.5156(11) 0.3075(6) 0.037(4) Uani 1 1 d . U . . .
H55 H 0.3443 0.4679 0.3299 0.045 Uiso 1 1 calc R . . . .
C57A C 0.9290(12) 1.3478(10) 0.2145(6) 0.041(5) Uani 1 1 d . U . . .
H57D H 0.8858 1.3431 0.1877 0.061 Uiso 1 1 calc GR . . . .
H57E H 0.9922 1.3684 0.1987 0.061 Uiso 1 1 calc GR . . . .
H57F H 0.8885 1.3852 0.2353 0.061 Uiso 1 1 calc GR . . . .
C57 C 0.3079(12) 0.6082(10) 0.3707(5) 0.032(4) Uani 1 1 d . U . . .
H57A H 0.3668 0.6151 0.3884 0.048 Uiso 1 1 calc GR . . . .
H57B H 0.2771 0.5625 0.3902 0.048 Uiso 1 1 calc GR . . . .
H57C H 0.2545 0.6576 0.3674 0.048 Uiso 1 1 calc GR . . . .
C50A C 0.3913(12) 1.2689(10) 0.2468(6) 0.037(4) Uani 1 1 d . U . . .
H50A H 0.3237 1.2940 0.2579 0.044 Uiso 1 1 calc R . . . .
C55A C 1.0616(12) 1.2463(12) 0.2656(6) 0.038(4) Uani 1 1 d . U . . .
H55A H 1.1129 1.2801 0.2610 0.046 Uiso 1 1 calc R . . . .
C50 C 0.2774(13) 1.0454(12) 0.2291(6) 0.045(4) Uani 1 1 d . U . . .
H50 H 0.2328 1.0936 0.2144 0.054 Uiso 1 1 calc R . . . .
C51 C 0.3709(13) 1.0394(11) 0.2514(6) 0.040(4) Uani 1 1 d . U . . .
H51 H 0.4036 1.0828 0.2545 0.048 Uiso 1 1 calc R . . . .
C58 C 0.4496(12) 0.6282(11) 0.1862(6) 0.043(5) Uani 1 1 d . U . . .
H58A H 0.3905 0.6566 0.1655 0.065 Uiso 1 1 calc GR . . . .
H58B H 0.4847 0.5805 0.1725 0.065 Uiso 1 1 calc GR . . . .
H58C H 0.4997 0.6645 0.1850 0.065 Uiso 1 1 calc GR . . . .
C52 C 0.1635(12) 0.9529(11) 0.2131(7) 0.051(5) Uani 1 1 d . U . . .
H52A H 0.1805 0.9338 0.1808 0.077 Uiso 1 1 calc GR . . . .
H52B H 0.1136 1.0042 0.2075 0.077 Uiso 1 1 calc GR . . . .
H52C H 0.1321 0.9126 0.2382 0.077 Uiso 1 1 calc GR . . . .
C53 C 0.5093(13) 0.9301(11) 0.2939(7) 0.058(5) Uani 1 1 d . U . . .
H53A H 0.5018 0.8859 0.3229 0.088 Uiso 1 1 calc GR . . . .
H53B H 0.5278 0.9752 0.3061 0.088 Uiso 1 1 calc GR . . . .
H53C H 0.5649 0.9112 0.2695 0.088 Uiso 1 1 calc GR . . . .
C56A C 1.0711(13) 1.1684(12) 0.2910(6) 0.036(4) Uani 1 1 d . U . . .
H56A H 1.1322 1.1369 0.3065 0.043 Uiso 1 1 calc R . . . .
C31A C 0.5710(18) 1.5737(12) 0.0325(7) 0.061(4) Uani 1 1 d . U . . .
C34A C 0.5249(17) 1.6455(12) -0.0101(7) 0.081(6) Uani 1 1 d . U . . .
H34D H 0.4629 1.6330 -0.0226 0.121 Uiso 1 1 calc GR . . . .
H34E H 0.5781 1.6536 -0.0384 0.121 Uiso 1 1 calc GR . . . .
H34F H 0.5048 1.6949 0.0041 0.121 Uiso 1 1 calc GR . . . .
C34 C 0.7043(12) 0.9548(12) -0.0480(6) 0.053(5) Uani 1 1 d . U . . .
H34A H 0.7801 0.9365 -0.0452 0.080 Uiso 1 1 calc GR . . . .
H34B H 0.6885 1.0140 -0.0552 0.080 Uiso 1 1 calc GR . . . .
H34C H 0.6816 0.9344 -0.0758 0.080 Uiso 1 1 calc GR . . . .
Cl1S Cl 0.1621(17) 0.6053(15) 0.0596(9) 0.086(5) Uani 0.25 1 d D U P . .
Cl2S Cl 0.2405(17) 0.4903(14) 0.1594(9) 0.086(5) Uani 0.25 1 d D U P . .
C1S C 0.156(5) 0.516(3) 0.1070(18) 0.086(5) Uani 0.25 1 d D U P . .
H1SA H 0.1697 0.4702 0.0892 0.103 Uiso 0.25 1 calc R . P . .
H1SB H 0.0829 0.5206 0.1218 0.103 Uiso 0.25 1 calc R . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N1 2.027(11) . ?
Ir1 N2 2.039(11) . ?
Ir1 N4 2.026(11) . ?
Ir1 N3 2.017(11) . ?
Ir1 C54 2.164(18) . ?
Ir1 C49 2.140(17) . ?
Ir1A N1A 2.044(13) . ?
Ir1A N3A 2.039(13) . ?
Ir1A N2A 2.010(11) . ?
Ir1A N4A 2.026(11) . ?
Ir1A C49A 2.109(14) . ?
Ir1A C54A 2.108(15) . ?
P1 F2 1.614(10) . ?
P1 F1 1.600(11) . ?
P1 F3 1.599(10) . ?
P1 F4 1.582(12) . ?
P1 F5 1.595(11) . ?
P1 F6 1.620(10) . ?
N1A C1A 1.355(17) . ?
N1A C4A 1.367(17) . ?
N3A C14A 1.374(17) . ?
N3A C11A 1.355(17) . ?
N2A C6A 1.362(17) . ?
N2A C9A 1.377(18) . ?
N1 C4 1.385(17) . ?
N1 C1 1.374(16) . ?
C36 C35 1.40(2) . ?
C36 C37 1.376(19) . ?
N2 C6 1.396(17) . ?
N2 C9 1.360(17) . ?
N4 C19 1.380(16) . ?
N4 C16 1.384(16) . ?
N3 C14 1.387(16) . ?
N3 C11 1.369(16) . ?
N4A C16A 1.405(17) . ?
N4A C19A 1.359(18) . ?
C1A C2A 1.45(2) . ?
C1A C20A 1.374(19) . ?
C5A C6A 1.42(2) . ?
C5A C4A 1.42(2) . ?
C5A C21A 1.51(2) . ?
C16A C17A 1.43(2) . ?
C16A C15A 1.39(2) . ?
C35 C15 1.542(19) . ?
C35 C40 1.39(2) . ?
C25 C24 1.37(2) . ?
C25 C26 1.38(2) . ?
C2A C3A 1.354(18) . ?
C20A C42A 1.50(2) . ?
C20A C19A 1.42(2) . ?
C42 C47 1.40(2) . ?
C42 C43 1.39(2) . ?
C42 C20 1.48(2) . ?
C24 C27 1.55(2) . ?
C24 C23 1.38(2) . ?
C6A C7A 1.46(2) . ?
C26 C21 1.40(2) . ?
C14A C13A 1.44(2) . ?
C14A C15A 1.356(19) . ?
C12A C13A 1.357(19) . ?
C12A C11A 1.43(2) . ?
C4 C3 1.444(18) . ?
C4 C5 1.376(18) . ?
C39A C40A 1.383(19) . ?
C39A C38A 1.374(19) . ?
C43A C42A 1.380(19) . ?
C43A C44A 1.38(2) . ?
C19 C18 1.446(19) . ?
C19 C20 1.395(18) . ?
C21 C22 1.39(2) . ?
C21 C5 1.48(2) . ?
C4A C3A 1.45(2) . ?
C14 C15 1.404(18) . ?
C14 C13 1.439(19) . ?
C35A C40A 1.374(18) . ?
C35A C36A 1.402(19) . ?
C35A C15A 1.51(2) . ?
C15 C16 1.388(18) . ?
C47A C42A 1.42(2) . ?
C47A C46A 1.37(2) . ?
C11A C10A 1.40(2) . ?
C39 C38 1.373(19) . ?
C39 C40 1.386(18) . ?
C45A C46A 1.36(2) . ?
C45A C44A 1.39(2) . ?
C45A C48A 1.52(2) . ?
C23A C24A 1.40(2) . ?
C23A C22A 1.385(19) . ?
C3 C2 1.336(18) . ?
C6 C7 1.460(19) . ?
C6 C5 1.398(19) . ?
C41A C38A 1.48(2) . ?
C38 C41 1.501(19) . ?
C38 C37 1.40(2) . ?
C31 C30 1.39(2) . ?
C31 C32 1.39(2) . ?
C31 C34 1.50(2) . ?
C9 C8 1.444(19) . ?
C9 C10 1.391(19) . ?
C21A C22A 1.38(2) . ?
C21A C26A 1.389(19) . ?
C16 C17 1.410(18) . ?
C1 C2 1.434(18) . ?
C1 C20 1.382(18) . ?
C7 C8 1.332(19) . ?
C28A C33A 1.39(2) . ?
C28A C10A 1.52(2) . ?
C28A C29A 1.37(2) . ?
C11 C10 1.403(18) . ?
C11 C12 1.441(18) . ?
C37A C36A 1.40(2) . ?
C37A C38A 1.40(2) . ?
C9A C10A 1.41(2) . ?
C9A C8A 1.454(19) . ?
C25A C24A 1.36(2) . ?
C25A C26A 1.382(19) . ?
C46 C47 1.406(19) . ?
C46 C45 1.36(2) . ?
C18A C19A 1.452(19) . ?
C18A C17A 1.33(2) . ?
C24A C27A 1.53(2) . ?
C32A C33A 1.41(2) . ?
C32A C31A 1.36(2) . ?
C18 C17 1.341(19) . ?
C13 C12 1.334(18) . ?
C28 C29 1.38(2) . ?
C28 C10 1.52(2) . ?
C28 C33 1.38(2) . ?
C29 C30 1.41(2) . ?
C22 C23 1.37(2) . ?
C44 C43 1.39(2) . ?
C44 C45 1.38(2) . ?
C33 C32 1.42(2) . ?
C29A C30A 1.42(2) . ?
C30A C31A 1.36(2) . ?
C7A C8A 1.309(19) . ?
C45 C48 1.49(2) . ?
P1A F1A 1.609(10) . ?
P1A F4A 1.600(11) . ?
P1A F3A 1.602(11) . ?
P1A F2A 1.600(12) . ?
P1A F6A 1.586(11) . ?
P1A F5A 1.595(12) . ?
N8 C54 1.374(19) . ?
N8 C56 1.385(19) . ?
N8 C58 1.463(18) . ?
N7 C54 1.334(19) . ?
N7 C55 1.365(19) . ?
N7 C57 1.452(17) . ?
N6A C53A 1.466(18) . ?
N6A C51A 1.361(17) . ?
N6A C49A 1.387(17) . ?
N5 C49 1.350(19) . ?
N5 C50 1.38(2) . ?
N5 C52 1.463(18) . ?
N5A C52A 1.470(17) . ?
N5A C49A 1.378(17) . ?
N5A C50A 1.379(17) . ?
N8A C58A 1.459(19) . ?
N8A C54A 1.385(18) . ?
N8A C56A 1.392(19) . ?
N7A C54A 1.362(18) . ?
N7A C57A 1.465(18) . ?
N7A C55A 1.379(18) . ?
N6 C49 1.340(19) . ?
N6 C51 1.353(19) . ?
N6 C53 1.473(19) . ?
C51A C50A 1.325(19) . ?
C56 C55 1.30(2) . ?
C55A C56A 1.33(2) . ?
C50 C51 1.36(2) . ?
C31A C34A 1.53(2) . ?
Cl1S C1S 1.74(2) . ?
Cl2S C1S 1.76(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ir1 N2 89.6(4) . . ?
N1 Ir1 C54 87.8(6) . . ?
N1 Ir1 C49 91.2(6) . . ?
N2 Ir1 C54 90.2(6) . . ?
N2 Ir1 C49 88.1(6) . . ?
N4 Ir1 N1 90.5(4) . . ?
N4 Ir1 N2 179.3(5) . . ?
N4 Ir1 C54 90.5(6) . . ?
N4 Ir1 C49 91.3(6) . . ?
N3 Ir1 N1 179.4(5) . . ?
N3 Ir1 N2 90.2(4) . . ?
N3 Ir1 N4 89.7(4) . . ?
N3 Ir1 C54 91.6(6) . . ?
N3 Ir1 C49 89.4(6) . . ?
C49 Ir1 C54 177.9(6) . . ?
N1A Ir1A C49A 91.2(5) . . ?
N1A Ir1A C54A 92.7(6) . . ?
N3A Ir1A N1A 176.3(4) . . ?
N3A Ir1A C49A 85.2(5) . . ?
N3A Ir1A C54A 90.9(6) . . ?
N2A Ir1A N1A 90.4(5) . . ?
N2A Ir1A N3A 90.5(5) . . ?
N2A Ir1A N4A 176.6(4) . . ?
N2A Ir1A C49A 89.4(5) . . ?
N2A Ir1A C54A 89.6(5) . . ?
N4A Ir1A N1A 90.0(5) . . ?
N4A Ir1A N3A 89.3(5) . . ?
N4A Ir1A C49A 94.0(5) . . ?
N4A Ir1A C54A 87.1(5) . . ?
C54A Ir1A C49A 175.9(6) . . ?
F2 P1 F6 89.7(5) . . ?
F1 P1 F2 88.7(6) . . ?
F1 P1 F6 89.6(6) . . ?
F3 P1 F2 90.3(5) . . ?
F3 P1 F1 89.5(5) . . ?
F3 P1 F6 179.1(7) . . ?
F4 P1 F2 90.2(6) . . ?
F4 P1 F1 178.3(6) . . ?
F4 P1 F3 91.8(6) . . ?
F4 P1 F5 90.8(7) . . ?
F4 P1 F6 89.1(6) . . ?
F5 P1 F2 178.3(7) . . ?
F5 P1 F1 90.3(6) . . ?
F5 P1 F3 91.1(6) . . ?
F5 P1 F6 89.0(6) . . ?
C1A N1A Ir1A 124.8(10) . . ?
C1A N1A C4A 109.6(13) . . ?
C4A N1A Ir1A 125.4(10) . . ?
C14A N3A Ir1A 126.1(11) . . ?
C11A N3A Ir1A 124.0(10) . . ?
C11A N3A C14A 110.0(14) . . ?
C6A N2A Ir1A 126.9(11) . . ?
C6A N2A C9A 107.4(12) . . ?
C9A N2A Ir1A 125.6(10) . . ?
C4 N1 Ir1 124.3(9) . . ?
C1 N1 Ir1 125.5(9) . . ?
C1 N1 C4 110.1(11) . . ?
C37 C36 C35 120.5(15) . . ?
C6 N2 Ir1 123.1(9) . . ?
C9 N2 Ir1 125.3(10) . . ?
C9 N2 C6 111.0(11) . . ?
C19 N4 Ir1 123.6(9) . . ?
C19 N4 C16 109.4(11) . . ?
C16 N4 Ir1 127.0(9) . . ?
C14 N3 Ir1 126.6(9) . . ?
C11 N3 Ir1 125.2(9) . . ?
C11 N3 C14 107.8(11) . . ?
C16A N4A Ir1A 125.3(11) . . ?
C19A N4A Ir1A 126.5(10) . . ?
C19A N4A C16A 108.2(12) . . ?
N1A C1A C2A 106.4(13) . . ?
N1A C1A C20A 127.2(15) . . ?
C20A C1A C2A 126.0(15) . . ?
C6A C5A C4A 125.0(14) . . ?
C6A C5A C21A 117.2(13) . . ?
C4A C5A C21A 117.1(15) . . ?
N4A C16A C17A 105.9(15) . . ?
C15A C16A N4A 124.8(13) . . ?
C15A C16A C17A 128.4(14) . . ?
C36 C35 C15 121.1(14) . . ?
C40 C35 C36 118.6(14) . . ?
C40 C35 C15 120.3(14) . . ?
C24 C25 C26 122.8(17) . . ?
C3A C2A C1A 109.9(14) . . ?
C1A C20A C42A 120.8(14) . . ?
C1A C20A C19A 124.7(15) . . ?
C19A C20A C42A 114.1(13) . . ?
C47 C42 C20 121.2(16) . . ?
C43 C42 C47 116.6(15) . . ?
C43 C42 C20 122.1(15) . . ?
C25 C24 C27 120.0(17) . . ?
C25 C24 C23 117.3(17) . . ?
C23 C24 C27 122.7(18) . . ?
N2A C6A C5A 124.7(14) . . ?
N2A C6A C7A 108.4(15) . . ?
C5A C6A C7A 126.2(14) . . ?
C25 C26 C21 118.3(17) . . ?
N3A C14A C13A 106.6(13) . . ?
C15A C14A N3A 125.9(16) . . ?
C15A C14A C13A 127.3(14) . . ?
C13A C12A C11A 107.5(15) . . ?
N1 C4 C3 106.5(12) . . ?
C5 C4 N1 126.0(13) . . ?
C5 C4 C3 126.7(13) . . ?
C38A C39A C40A 125.7(15) . . ?
C42A C43A C44A 121.7(15) . . ?
N4 C19 C18 106.2(12) . . ?
N4 C19 C20 126.4(13) . . ?
C20 C19 C18 126.1(13) . . ?
C26 C21 C5 121.2(16) . . ?
C22 C21 C26 119.5(15) . . ?
C22 C21 C5 119.3(15) . . ?
N1A C4A C5A 125.1(15) . . ?
N1A C4A C3A 109.0(13) . . ?
C5A C4A C3A 125.7(14) . . ?
C12A C13A C14A 108.1(14) . . ?
N3 C14 C15 122.9(12) . . ?
N3 C14 C13 107.7(12) . . ?
C15 C14 C13 128.8(13) . . ?
C40A C35A C36A 118.3(14) . . ?
C40A C35A C15A 120.9(13) . . ?
C36A C35A C15A 120.8(13) . . ?
C14 C15 C35 115.1(12) . . ?
C16 C15 C35 116.3(12) . . ?
C16 C15 C14 128.4(13) . . ?
C46A C47A C42A 121.1(15) . . ?
N3A C11A C12A 107.8(13) . . ?
N3A C11A C10A 127.7(15) . . ?
C10A C11A C12A 123.8(15) . . ?
C38 C39 C40 121.2(15) . . ?
C46A C45A C44A 119.5(16) . . ?
C46A C45A C48A 120.9(16) . . ?
C44A C45A C48A 119.6(16) . . ?
C22A C23A C24A 119.8(15) . . ?
C43A C42A C20A 122.8(14) . . ?
C43A C42A C47A 116.7(15) . . ?
C47A C42A C20A 119.9(14) . . ?
C2 C3 C4 107.4(13) . . ?
N2 C6 C7 103.9(12) . . ?
N2 C6 C5 125.8(13) . . ?
C5 C6 C7 130.0(13) . . ?
C39 C38 C41 120.4(15) . . ?
C39 C38 C37 118.8(14) . . ?
C37 C38 C41 120.8(14) . . ?
C30 C31 C34 121.2(17) . . ?
C32 C31 C30 115.9(16) . . ?
C32 C31 C34 122.9(18) . . ?
N2 C9 C8 107.2(12) . . ?
N2 C9 C10 123.9(13) . . ?
C10 C9 C8 128.4(13) . . ?
C22A C21A C5A 122.6(13) . . ?
C22A C21A C26A 117.9(14) . . ?
C26A C21A C5A 119.3(14) . . ?
C35 C40 C39 120.3(14) . . ?
N4 C16 C15 122.1(13) . . ?
N4 C16 C17 106.9(12) . . ?
C15 C16 C17 130.6(13) . . ?
N1 C1 C2 105.7(12) . . ?
N1 C1 C20 124.6(12) . . ?
C20 C1 C2 129.1(13) . . ?
C8 C7 C6 110.1(13) . . ?
C33A C28A C10A 118.0(15) . . ?
C29A C28A C33A 121.4(17) . . ?
C29A C28A C10A 120.6(16) . . ?
N3 C11 C10 123.3(13) . . ?
N3 C11 C12 108.4(12) . . ?
C10 C11 C12 127.6(13) . . ?
C36A C37A C38A 122.5(15) . . ?
N2A C9A C10A 125.8(14) . . ?
N2A C9A C8A 108.3(14) . . ?
C10A C9A C8A 125.9(15) . . ?
C35A C40A C39A 119.3(14) . . ?
C24A C25A C26A 121.4(15) . . ?
C45 C46 C47 120.8(16) . . ?
C17A C18A C19A 106.0(15) . . ?
C7 C8 C9 107.5(13) . . ?
C23A C24A C27A 117.8(15) . . ?
C25A C24A C23A 118.6(14) . . ?
C25A C24A C27A 123.2(14) . . ?
C45A C46A C47A 121.1(16) . . ?
C31A C32A C33A 123.8(19) . . ?
C42 C47 C46 121.8(16) . . ?
C17 C18 C19 108.0(13) . . ?
C12 C13 C14 108.1(13) . . ?
C29 C28 C10 122.0(16) . . ?
C33 C28 C29 120.6(16) . . ?
C33 C28 C10 117.4(15) . . ?
C43A C44A C45A 119.9(16) . . ?
C3 C2 C1 110.0(13) . . ?
C28A C33A C32A 116.8(17) . . ?
C28 C29 C30 119.1(18) . . ?
C23 C22 C21 119.2(16) . . ?
C37A C36A C35A 120.2(14) . . ?
C9 C10 C11 127.5(14) . . ?
C9 C10 C28 117.2(12) . . ?
C11 C10 C28 114.9(12) . . ?
C21A C22A C23A 121.5(14) . . ?
C31 C30 C29 122.8(17) . . ?
N4A C19A C20A 124.7(13) . . ?
N4A C19A C18A 108.9(14) . . ?
C20A C19A C18A 126.3(15) . . ?
C36 C37 C38 120.4(15) . . ?
C39A C38A C41A 124.6(14) . . ?
C39A C38A C37A 114.0(14) . . ?
C37A C38A C41A 121.4(14) . . ?
C18 C17 C16 109.4(13) . . ?
C25A C26A C21A 120.5(15) . . ?
C45 C44 C43 122.4(17) . . ?
C2A C3A C4A 105.0(13) . . ?
C28 C33 C32 118.4(16) . . ?
C31 C32 C33 123.2(18) . . ?
C22 C23 C24 122.7(18) . . ?
C13 C12 C11 107.9(13) . . ?
C11A C10A C28A 118.2(15) . . ?
C11A C10A C9A 123.2(15) . . ?
C9A C10A C28A 118.6(14) . . ?
C28A C29A C30A 118.4(18) . . ?
C18A C17A C16A 110.8(15) . . ?
C4 C5 C21 117.4(13) . . ?
C4 C5 C6 124.2(14) . . ?
C6 C5 C21 118.3(13) . . ?
C31A C30A C29A 122.1(19) . . ?
C16A C15A C35A 114.1(13) . . ?
C14A C15A C16A 126.1(15) . . ?
C14A C15A C35A 119.6(16) . . ?
C8A C7A C6A 107.9(14) . . ?
C7A C8A C9A 107.9(15) . . ?
C42 C43 C44 120.7(16) . . ?
C46 C45 C44 117.7(15) . . ?
C46 C45 C48 119.5(16) . . ?
C44 C45 C48 122.8(16) . . ?
C19 C20 C42 117.3(13) . . ?
C1 C20 C42 116.7(12) . . ?
C1 C20 C19 125.6(13) . . ?
F4A P1A F1A 178.8(7) . . ?
F4A P1A F3A 90.7(6) . . ?
F3A P1A F1A 88.3(5) . . ?
F2A P1A F1A 89.5(7) . . ?
F2A P1A F4A 91.1(7) . . ?
F2A P1A F3A 88.3(7) . . ?
F6A P1A F1A 90.5(6) . . ?
F6A P1A F4A 90.5(6) . . ?
F6A P1A F3A 178.8(7) . . ?
F6A P1A F2A 91.5(7) . . ?
F6A P1A F5A 89.0(7) . . ?
F5A P1A F1A 89.2(6) . . ?
F5A P1A F4A 90.2(7) . . ?
F5A P1A F3A 91.2(7) . . ?
F5A P1A F2A 178.6(7) . . ?
C54 N8 C56 108.5(14) . . ?
C54 N8 C58 130.7(15) . . ?
C56 N8 C58 120.8(14) . . ?
C54 N7 C55 111.8(14) . . ?
C54 N7 C57 125.9(15) . . ?
C55 N7 C57 122.1(14) . . ?
C51A N6A C53A 119.2(12) . . ?
C51A N6A C49A 113.2(13) . . ?
C49A N6A C53A 127.4(12) . . ?
C49 N5 C50 110.2(15) . . ?
C49 N5 C52 131.3(15) . . ?
C50 N5 C52 118.4(14) . . ?
C49A N5A C52A 126.6(12) . . ?
C49A N5A C50A 113.8(12) . . ?
C50A N5A C52A 119.5(12) . . ?
C54A N8A C58A 131.2(13) . . ?
C54A N8A C56A 109.4(15) . . ?
C56A N8A C58A 119.3(14) . . ?
C54A N7A C57A 129.0(13) . . ?
C54A N7A C55A 112.9(14) . . ?
C55A N7A C57A 118.1(14) . . ?
C49 N6 C51 111.9(14) . . ?
C49 N6 C53 127.8(15) . . ?
C51 N6 C53 120.3(15) . . ?
N8 C54 Ir1 125.0(13) . . ?
N7 C54 Ir1 130.2(13) . . ?
N7 C54 N8 104.2(15) . . ?
C50A C51A N6A 107.6(14) . . ?
N6A C49A Ir1A 129.6(10) . . ?
N5A C49A Ir1A 129.5(11) . . ?
N5A C49A N6A 99.5(11) . . ?
N5 C49 Ir1 125.7(13) . . ?
N6 C49 Ir1 129.3(12) . . ?
N6 C49 N5 104.9(15) . . ?
N8A C54A Ir1A 127.8(12) . . ?
N7A C54A Ir1A 129.1(12) . . ?
N7A C54A N8A 103.1(13) . . ?
C55 C56 N8 108.5(17) . . ?
C56 C55 N7 106.9(17) . . ?
C51A C50A N5A 105.7(14) . . ?
C56A C55A N7A 105.5(16) . . ?
C51 C50 N5 106.4(16) . . ?
N6 C51 C50 106.6(16) . . ?
C55A C56A N8A 108.9(16) . . ?
C32A C31A C30A 117.5(19) . . ?
C32A C31A C34A 120(2) . . ?
C30A C31A C34A 122(2) . . ?
Cl1S C1S Cl2S 121(3) . . ?

# start Validation Reply Form
_vrf_THETM01_david173_0m-p-1     
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PROBLEM: THETM01_ALERT_3_A  The value of sine(theta_max)/wavelength is less than 0.550  
RESPONSE: The diffraction of satisfactory tiny-needle crystal is weak. The reflections at 2Theta values greater than 88.9 deg were too weak, but the initial measurement was performed to a theta range up to 135.4 deg/2Theta. Therefore the weak reflections were rejected for angles > 88.9 deg/2 theta. Nevertheless, the refined structure has a average redundancy of 11.39 (28320 reflections, 28233 collected, 8106 independent reflection (2 sigma threshold), 1226 parameters) and therefore we think it is well determined.
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_vrf_REFNR01_david173_0m-p-1     
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PROBLEM: REFNR01_ALERT_3_B  Ratio of reflections to parameters is < 8 for a centrosymmetric structure.
RESPONSE: Failure in finding satisfactory crystal with suitable size although we have tried using a various of solvent system to grow this crystal. The crystal size is too tiny and give a low diffraction angle.A full set of data was collected, however the very high angle data was dominated by noise [I/sigma(I) < 1.0] and was omitted.
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_vrf_PLAT088_david173_0m-p-1     
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PROBLEM: PLAT088_ALERT_3_B Poor Data / Parameter Ratio ....................       6.88 Note 
RESPONSE: Failure in finding satisfactory crystal with suitable size although we have tried using a various of solvent system to grow this crystal. The crystal size is too tiny and give a low diffraction angle.A full set of data was collected, however the very high angle data was dominated by noise [I/sigma(I) < 1.0] and was omitted.
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_vrf_PLAT342_david173_0m-p-1     
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PROBLEM: PLAT342_ALERT_3_B Low Bond Precision on  C-C Bonds ...............    0.02169 Ang. 
RESPONSE: Failure in finding satisfactory crystal with suitable size although we have tried using a various of solvent system to grow this crystal. The crystal size is too tiny and give a low diffraction angle.A full set of data was collected, however the very high angle data was dominated by noise [I/sigma(I) < 1.0] and was omitted.
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# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
