# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1538647'
_audit_update_record             
;
2018-04-18 deposited with the CCDC.
2018-05-02 downloaded from the CCDC.
;
_audit_creation_date             2018-04-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C52 H36 Ir N4 O4, F6 P, 0.75(C H2 Cl2), 0.5(C4 H8 O2)'
_chemical_formula_sum            'C54.75 H41.50 Cl1.50 F6 Ir N4 O5 P'
_chemical_formula_weight         1225.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.8631(3)
_cell_length_b                   14.9901(4)
_cell_length_c                   16.3368(3)
_cell_angle_alpha                110.0183(19)
_cell_angle_beta                 99.1822(17)
_cell_angle_gamma                100.8218(19)
_cell_volume                     2820.27(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    28117
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      75.8140
_cell_measurement_theta_min      3.5770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.084
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       tables
_exptl_crystal_F_000             1219
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            57831
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.999
_diffrn_reflns_theta_min         4.078
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3829
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    2.00   29.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -      -40.1287   38.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega  -70.00   34.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -      -40.1287   57.0000    0.0000 104

#__ type_ start__ end____ width___ exp.time_
  3 omega  -49.00   36.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -      -40.1287   38.0000  150.0000 85

#__ type_ start__ end____ width___ exp.time_
  4 omega    4.00   79.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -       40.1287  -99.0000   60.0000 75

#__ type_ start__ end____ width___ exp.time_
  5 omega   36.00  115.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  120.0000 79

#__ type_ start__ end____ width___ exp.time_
  6 omega   88.00  115.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
  7 omega   56.00   83.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
  8 omega   51.00  134.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000  120.0000 83

#__ type_ start__ end____ width___ exp.time_
  9 omega  116.00  173.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000  150.0000 57

#__ type_ start__ end____ width___ exp.time_
 10 omega  141.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000   90.0000 37

#__ type_ start__ end____ width___ exp.time_
 11 omega   89.00  115.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega  108.00  143.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000  -90.0000 35

#__ type_ start__ end____ width___ exp.time_
 13 omega  115.00  153.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000 -150.0000 38

#__ type_ start__ end____ width___ exp.time_
 14 omega  138.00  176.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000 -180.0000 38

#__ type_ start__ end____ width___ exp.time_
 15 omega   68.00  129.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -       40.1287  178.0000  -90.0000 61

#__ type_ start__ end____ width___ exp.time_
 16 omega   52.00  114.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000   90.0000 62

#__ type_ start__ end____ width___ exp.time_
 17 omega   52.00  109.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000  150.0000 57

#__ type_ start__ end____ width___ exp.time_
 18 omega   40.00   90.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   60.0000 50

#__ type_ start__ end____ width___ exp.time_
 19 omega   47.00  104.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000   30.0000 57

#__ type_ start__ end____ width___ exp.time_
 20 omega   55.00   88.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000  -90.0000 33

#__ type_ start__ end____ width___ exp.time_
 21 omega   56.00  143.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000 -120.0000 87

#__ type_ start__ end____ width___ exp.time_
 22 omega   75.00  115.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000 -120.0000 40

#__ type_ start__ end____ width___ exp.time_
 23 omega   36.00   89.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  -90.0000 53

#__ type_ start__ end____ width___ exp.time_
 24 omega   40.00   70.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -150.0000 30

#__ type_ start__ end____ width___ exp.time_
 25 omega   35.00   75.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -180.0000 40

#__ type_ start__ end____ width___ exp.time_
 26 omega   35.00   67.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  -30.0000 32

#__ type_ start__ end____ width___ exp.time_
 27 omega   35.00   89.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  120.0000 54

#__ type_ start__ end____ width___ exp.time_
 28 omega -107.00  -22.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -      -40.1287  -57.0000 -150.0000 85

#__ type_ start__ end____ width___ exp.time_
 29 omega -106.00  -46.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -      -40.1287  -57.0000   60.0000 60

#__ type_ start__ end____ width___ exp.time_
 30 omega  -61.00  -14.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -      -40.1287  -38.0000 -120.0000 47

#__ type_ start__ end____ width___ exp.time_
 31 omega  -40.00  -11.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -      -40.1287  -57.0000   60.0000 29

#__ type_ start__ end____ width___ exp.time_
 32 omega  -43.00   34.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -      -40.1287   57.0000 -150.0000 77

#__ type_ start__ end____ width___ exp.time_
 33 omega    7.00   32.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -       44.0000   87.0000  -35.8180 25

#__ type_ start__ end____ width___ exp.time_
 34 omega   14.00   40.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -       44.0000   69.0000  -94.4091 26

#__ type_ start__ end____ width___ exp.time_
 35 omega    8.00   33.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -       44.0000   85.0000   96.5586 25

#__ type_ start__ end____ width___ exp.time_
 36 omega    9.00   44.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -       44.0000   81.0000   30.4025 35

#__ type_ start__ end____ width___ exp.time_
 37 omega   17.00   42.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   81.0000  141.6626 25

#__ type_ start__ end____ width___ exp.time_
 38 omega   18.00   43.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   79.0000  -77.2153 25

#__ type_ start__ end____ width___ exp.time_
 39 omega   17.00   44.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   81.0000 -147.6330 27

#__ type_ start__ end____ width___ exp.time_
 40 omega   17.00   44.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   82.0000  -26.8406 27

#__ type_ start__ end____ width___ exp.time_
 41 omega   22.00   47.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   78.0000 -172.7663 25

#__ type_ start__ end____ width___ exp.time_
 42 omega   26.00   52.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -       60.0000   77.0000   58.1061 26

#__ type_ start__ end____ width___ exp.time_
 43 omega   30.00   57.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -       64.0000   77.0000 -108.8749 27

#__ type_ start__ end____ width___ exp.time_
 44 omega   34.00   65.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   77.0000  -74.0314 31

#__ type_ start__ end____ width___ exp.time_
 45 omega   35.00   67.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   75.0000   79.3500 32

#__ type_ start__ end____ width___ exp.time_
 46 omega   35.00   62.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   75.0000    8.8411 27

#__ type_ start__ end____ width___ exp.time_
 47 omega   34.00   60.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   77.0000 -165.2779 26

#__ type_ start__ end____ width___ exp.time_
 48 omega   35.00   62.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   75.0000  162.3074 27

#__ type_ start__ end____ width___ exp.time_
 49 omega   41.00   68.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -       72.0000   67.0000  -24.4637 27

#__ type_ start__ end____ width___ exp.time_
 50 omega   43.00   71.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -       76.0000   74.0000  124.9182 28

#__ type_ start__ end____ width___ exp.time_
 51 omega   44.00   99.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -       76.0000   72.0000 -115.7754 55

#__ type_ start__ end____ width___ exp.time_
 52 omega  118.00  145.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -       76.0000   72.0000   38.9164 27

#__ type_ start__ end____ width___ exp.time_
 53 omega   43.00   69.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -       76.0000   72.0000   38.9164 26

#__ type_ start__ end____ width___ exp.time_
 54 omega   47.00   78.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       80.0000   72.0000   96.2854 31

#__ type_ start__ end____ width___ exp.time_
 55 omega   49.00   90.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       80.0000   67.0000   -7.8839 41

#__ type_ start__ end____ width___ exp.time_
 56 omega   55.00   81.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       88.0000   75.0000 -177.4576 26

#__ type_ start__ end____ width___ exp.time_
 57 omega   57.00   84.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       88.0000   65.0000  163.2056 27

#__ type_ start__ end____ width___ exp.time_
 58 omega   55.00   86.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       88.0000   72.0000   54.4080 31

#__ type_ start__ end____ width___ exp.time_
 59 omega   64.00   91.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.0000   52.0000  -31.9983 27

#__ type_ start__ end____ width___ exp.time_
 60 omega   65.00   99.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       96.0000   62.0000 -149.9823 34

#__ type_ start__ end____ width___ exp.time_
 61 omega  145.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000   77.0000   12.2210 33

#__ type_ start__ end____ width___ exp.time_
 62 omega   66.00   95.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000   77.0000   12.2210 29

#__ type_ start__ end____ width___ exp.time_
 63 omega   67.00  114.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000   75.0000   80.3353 47

#__ type_ start__ end____ width___ exp.time_
 64 omega  133.00  160.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000   75.0000   80.3353 27

#__ type_ start__ end____ width___ exp.time_
 65 omega   69.00   95.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000   65.0000  139.2064 26

#__ type_ start__ end____ width___ exp.time_
 66 omega   76.00  116.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   72.0000  137.0763 40

#__ type_ start__ end____ width___ exp.time_
 67 omega   78.00  104.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  -85.6655 26

#__ type_ start__ end____ width___ exp.time_
 68 omega   79.00  152.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  -60.0000 73

#__ type_ start__ end____ width___ exp.time_
 69 omega  116.00  163.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -150.0000 47

#__ type_ start__ end____ width___ exp.time_
 70 omega   79.00  105.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 71 omega   84.00  111.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
 72 omega  144.00  171.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 73 omega   79.00  112.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -180.0000 33

#__ type_ start__ end____ width___ exp.time_
 74 omega   84.00  121.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  120.0000 37

#__ type_ start__ end____ width___ exp.time_
 75 omega   79.00  106.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
 76 omega   83.00  113.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000 -120.0000 30

#__ type_ start__ end____ width___ exp.time_
 77 omega   79.00  146.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  -30.0000 67

#__ type_ start__ end____ width___ exp.time_
 78 omega   80.00  155.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  -90.0000 75

#__ type_ start__ end____ width___ exp.time_
 79 omega  127.00  154.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
 80 omega   82.00  109.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
 81 omega  114.00  166.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  150.0000 52

#__ type_ start__ end____ width___ exp.time_
 82 omega   79.00  113.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  150.0000 34

#__ type_ start__ end____ width___ exp.time_
 83 omega   79.00  111.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000   30.0000 32

#__ type_ start__ end____ width___ exp.time_
 84 omega   79.00  158.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -120.0000 79

#__ type_ start__ end____ width___ exp.time_
 85 omega   79.00  122.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000   90.0000 43

#__ type_ start__ end____ width___ exp.time_
 86 omega   32.00   57.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -       64.0000   75.0000   -9.9039 25

#__ type_ start__ end____ width___ exp.time_
 87 omega   39.00   66.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -       72.0000   75.0000  -48.4233 27

#__ type_ start__ end____ width___ exp.time_
 88 omega   47.00   74.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       80.0000   72.0000  139.3717 27

#__ type_ start__ end____ width___ exp.time_
 89 omega   52.00   83.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       84.0000   75.0000 -111.2038 31

#__ type_ start__ end____ width___ exp.time_
 90 omega   56.00   83.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       88.0000   69.0000  -44.6526 27

#__ type_ start__ end____ width___ exp.time_
 91 omega   58.00   84.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.0000   77.0000   74.6971 26

#__ type_ start__ end____ width___ exp.time_
 92 omega   59.00   85.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.0000   74.0000  166.2212 26

#__ type_ start__ end____ width___ exp.time_
 93 omega   71.00   97.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      104.0000   74.0000 -148.6023 26

#__ type_ start__ end____ width___ exp.time_
 94 omega   81.00  106.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   70.0000  -69.6325 25

#__ type_ start__ end____ width___ exp.time_
 95 omega   83.00  109.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000    0.0000 26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0826833000
_diffrn_orient_matrix_UB_12      -0.0892533000
_diffrn_orient_matrix_UB_13      -0.0761819000
_diffrn_orient_matrix_UB_21      -0.0891909000
_diffrn_orient_matrix_UB_22      0.0169231000
_diffrn_orient_matrix_UB_23      0.0519459000
_diffrn_orient_matrix_UB_31      -0.0317170000
_diffrn_orient_matrix_UB_32      0.0677356000
_diffrn_orient_matrix_UB_33      -0.0469102000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9733
_reflns_number_total             10598
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.651
_refine_diff_density_min         -2.566
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         10598
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      1.046
_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)+(0.0763P)²+6.7792P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1307
_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. Rigid body (RIGU) restrains
 F1, F6, F5, F4, F3, F2
 with sigma for 1-2 distances of 0.4 and sigma for 1-3 distances of 0.04
3. Others
 Fixed Sof: Cl2(0.75) Cl6(0.75) C53(0.75) H53A(0.75) H53B(0.75) O6(0.5)
 O5(0.5) C56(0.5) C57(0.5) H57A(0.5) H57B(0.5) H57(0.5) C55(0.5) H55A(0.5)
 H55B(0.5) C54(0.5) H54A(0.5) H54B(0.5) H54C(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B), C55(H55A,H55B)
4.b Aromatic/amide H refined with riding coordinates:
 C41(H41), C8(H8), C28(H28), C12(H12), C17(H), C4(H4), C22(H22), C42(H42),
 C7(H7), C6(H6), C47(H47), C21(H21), C26(H26), C5(H5), C13(H13), C16(H16),
 C43(H43), C44(H44), C14(H14), C20(H20), C24(H24), C18(H18), C19(H19), C27(HA),
 C15(H15), C23(H23), C49(H49), C50(H50), C48(H48)
4.c Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C52(H52A,H52B,H52C), C57(H57A,H57B,H57), C54(H54A,H54B,
 H54C)
4.d :
 C25(H25)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.75161(2) 0.23177(2) 0.43187(2) 0.03290(9) Uani 1 1 d . . . . .
P1 P 0.80159(12) 0.81728(13) 0.88121(10) 0.0528(4) Uani 1 1 d . . . . .
N4 N 0.7359(3) 0.1260(3) 0.2981(3) 0.0353(9) Uani 1 1 d . . . . .
N1 N 0.8036(3) 0.1676(3) 0.5210(3) 0.0327(8) Uani 1 1 d . . . . .
Cl2 Cl 0.3847(3) 0.3368(3) 0.6438(3) 0.1274(15) Uani 0.75 1 d . . P . .
N2 N 0.6900(3) 0.3087(3) 0.3594(3) 0.0336(8) Uani 1 1 d . . . . .
F5 F 0.8426(4) 0.9115(5) 0.9719(3) 0.106(2) Uani 1 1 d . U . . .
Cl6 Cl 0.4212(5) 0.4295(4) 0.5214(3) 0.1451(19) Uani 0.75 1 d . . P . .
F1 F 0.9227(4) 0.8221(6) 0.8792(3) 0.119(2) Uani 1 1 d . U . . .
F2 F 0.7597(4) 0.7266(3) 0.7877(3) 0.0835(14) Uani 1 1 d . U . . .
C31 C 0.7754(4) 0.3437(4) 0.5504(3) 0.0346(10) Uani 1 1 d . . . . .
F3 F 0.8041(6) 0.8847(5) 0.8231(4) 0.126(2) Uani 1 1 d . U . . .
F4 F 0.6819(4) 0.8224(7) 0.8806(4) 0.147(3) Uani 1 1 d . U . . .
O1 O 1.0162(4) 0.0360(4) 0.7272(3) 0.0722(14) Uani 1 1 d . . . . .
O4 O 0.4368(3) 0.4517(4) 0.2096(3) 0.0559(10) Uani 1 1 d . . . . .
F6 F 0.8040(9) 0.7523(7) 0.9352(6) 0.184(4) Uani 1 1 d . U . . .
C34 C 0.5924(4) 0.1935(4) 0.4304(3) 0.0336(10) Uani 1 1 d . . . . .
O2 O 0.9199(4) 0.1272(4) 0.8063(3) 0.0587(11) Uani 1 1 d . . . . .
C1 C 0.8168(4) 0.0725(4) 0.4996(3) 0.0342(10) Uani 1 1 d . . . . .
O3 O 0.5453(4) 0.4216(5) 0.1160(3) 0.0720(14) Uani 1 1 d . . . . .
C35 C 0.9294(4) 0.1906(4) 0.3336(4) 0.0422(11) Uani 1 1 d . . . . .
C41 C 0.7769(5) 0.0038(4) 0.4117(4) 0.0463(12) Uani 1 1 d . . . . .
H41 H 0.737574 0.020576 0.368844 0.056 Uiso 1 1 calc R . . . .
C11 C 0.5805(5) 0.3873(4) 0.2478(3) 0.0435(12) Uani 1 1 d . . . . .
C33 C 0.5234(4) 0.2217(4) 0.3724(3) 0.0383(11) Uani 1 1 d . . . . .
C32 C 0.5799(4) 0.2868(4) 0.3358(3) 0.0362(10) Uani 1 1 d . . . . .
C8 C 0.7561(4) 0.4365(4) 0.5635(4) 0.0432(12) Uani 1 1 d . . . . .
H8 H 0.727352 0.449622 0.514162 0.052 Uiso 1 1 calc R . . . .
C36 C 0.8287(5) 0.1263(4) 0.2680(3) 0.0420(11) Uani 1 1 d . . . . .
C28 C 0.6413(4) 0.0694(4) 0.2413(3) 0.0404(11) Uani 1 1 d . . . . .
H28 H 0.578635 0.069771 0.262854 0.049 Uiso 1 1 calc R . . . .
C29 C 0.8346(4) 0.2287(4) 0.6080(3) 0.0387(11) Uani 1 1 d . . . . .
C30 C 0.8182(4) 0.3273(4) 0.6261(3) 0.0384(11) Uani 1 1 d . . . . .
C9 C 0.7490(4) 0.3776(4) 0.3329(3) 0.0373(10) Uani 1 1 d . . . . .
C12 C 0.5239(4) 0.3267(4) 0.2805(3) 0.0407(11) Uani 1 1 d . . . . .
H12 H 0.448064 0.311277 0.266653 0.049 Uiso 1 1 calc R . . . .
C17 C 1.0060(4) 0.3004(4) 0.4822(4) 0.0461(12) Uani 1 1 d . . . . .
H H 0.997296 0.334792 0.538938 0.055 Uiso 1 1 calc R . . . .
C2 C 0.8711(4) 0.0429(4) 0.5655(4) 0.0391(11) Uani 1 1 d . . . . .
C3 C 0.8995(4) 0.1100(4) 0.6570(4) 0.0439(12) Uani 1 1 d . . . . .
C4 C 0.8796(4) 0.2001(4) 0.6765(3) 0.0423(11) Uani 1 1 d . . . . .
H4 H 0.895971 0.243581 0.736080 0.051 Uiso 1 1 calc R . . . .
C22 C 0.7261(6) 0.0081(5) 0.1235(4) 0.0590(17) Uani 1 1 d . . . . .
H22 H 0.723550 -0.033037 0.065406 0.071 Uiso 1 1 calc R . . . .
C42 C 0.7947(6) -0.0886(4) 0.3871(4) 0.0524(14) Uani 1 1 d . . . . .
H42 H 0.768770 -0.132740 0.327676 0.063 Uiso 1 1 calc R . . . .
C7 C 0.7796(5) 0.5083(4) 0.6487(4) 0.0516(14) Uani 1 1 d . . . . .
H7 H 0.765998 0.569014 0.656230 0.062 Uiso 1 1 calc R . . . .
C6 C 0.8230(5) 0.4909(4) 0.7232(4) 0.0525(14) Uani 1 1 d . . . . .
H6 H 0.839500 0.540107 0.780198 0.063 Uiso 1 1 calc R . . . .
C47 C 0.8627(4) 0.4116(4) 0.3665(4) 0.0417(11) Uani 1 1 d . . . . .
H47 H 0.897352 0.389788 0.407579 0.050 Uiso 1 1 calc R . . . .
C10 C 0.6961(4) 0.4157(4) 0.2737(3) 0.0417(11) Uani 1 1 d . . . . .
C37 C 0.6296(5) 0.0100(5) 0.1522(4) 0.0498(14) Uani 1 1 d . . . . .
C51 C 0.5194(5) 0.4216(5) 0.1843(4) 0.0512(13) Uani 1 1 d . . . . .
C21 C 0.8244(5) 0.0664(5) 0.1801(4) 0.0562(16) Uani 1 1 d . . . . .
H21 H 0.888034 0.065965 0.160013 0.067 Uiso 1 1 calc R . . . .
C26 C 0.3261(6) -0.0743(5) 0.0558(4) 0.0621(17) Uani 1 1 d . . . . .
H26 H 0.264708 -0.052746 0.067440 0.074 Uiso 1 1 calc R . . . .
C5 C 0.8422(5) 0.3993(4) 0.7128(4) 0.0470(12) Uani 1 1 d . . . . .
H5 H 0.870248 0.386539 0.762442 0.056 Uiso 1 1 calc R . . . .
C38 C 0.5215(5) -0.0484(5) 0.0936(4) 0.0544(15) Uani 1 1 d . . . . .
C13 C 0.4106(4) 0.1879(4) 0.3538(4) 0.0451(12) Uani 1 1 d . . . . .
H13 H 0.365993 0.204973 0.314115 0.054 Uiso 1 1 calc R . . . .
C16 C 0.5439(4) 0.1347(4) 0.4713(4) 0.0434(11) Uani 1 1 d . . . . .
H16 H 0.587617 0.116711 0.510773 0.052 Uiso 1 1 calc R . . . .
C43 C 0.8511(5) -0.1162(5) 0.4502(4) 0.0539(14) Uani 1 1 d . . . . .
H43 H 0.863805 -0.178246 0.432728 0.065 Uiso 1 1 calc R . . . .
C44 C 0.8875(5) -0.0532(4) 0.5372(4) 0.0466(12) Uani 1 1 d . . . . .
H44 H 0.923883 -0.073025 0.579094 0.056 Uiso 1 1 calc R . . . .
C45 C 0.9529(5) 0.0852(5) 0.7318(4) 0.0511(13) Uani 1 1 d . . . . .
C14 C 0.3654(5) 0.1291(5) 0.3946(4) 0.0546(15) Uani 1 1 d . . . . .
H14 H 0.289979 0.106628 0.382526 0.066 Uiso 1 1 calc R . . . .
C20 C 1.0321(5) 0.1972(5) 0.3175(5) 0.0544(15) Uani 1 1 d . . . . .
H20 H 1.040094 0.160950 0.261059 0.065 Uiso 1 1 calc R . . . .
C39 C 0.3142(6) -0.1629(6) -0.0155(4) 0.0652(19) Uani 1 1 d . . . . .
C24 C 0.4081(7) -0.1912(6) -0.0327(5) 0.083(3) Uani 1 1 d . . . . .
H24 H 0.402115 -0.248117 -0.081757 0.100 Uiso 1 1 calc R . . . .
C18 C 1.1101(5) 0.3086(5) 0.4687(5) 0.0532(14) Uani 1 1 d . . . . .
H18 H 1.170333 0.348107 0.515519 0.064 Uiso 1 1 calc R . . . .
C19 C 1.1233(5) 0.2574(5) 0.3850(5) 0.0575(16) Uani 1 1 d . . . . .
H19 H 1.192425 0.263248 0.373918 0.069 Uiso 1 1 calc R . . . .
C27 C 0.4273(5) -0.0189(5) 0.1084(4) 0.0584(16) Uani 1 1 d . . . . .
HA H 0.433429 0.039933 0.155427 0.070 Uiso 1 1 calc R . . . .
C53 C 0.4739(8) 0.3717(8) 0.5890(6) 0.075(3) Uani 0.75 1 d . . P . .
H53A H 0.493219 0.314359 0.551747 0.090 Uiso 0.75 1 calc R . P . .
H53B H 0.539839 0.416484 0.632309 0.090 Uiso 0.75 1 calc R . P . .
C15 C 0.4316(5) 0.1029(5) 0.4539(4) 0.0529(14) Uani 1 1 d . . . . .
H15 H 0.400166 0.063861 0.481748 0.063 Uiso 1 1 calc R . . . .
C23 C 0.5101(6) -0.1363(6) 0.0217(5) 0.075(2) Uani 1 1 d . . . . .
H23 H 0.571504 -0.158000 0.010331 0.090 Uiso 1 1 calc R . . . .
C49 C 0.8717(5) 0.5119(5) 0.2787(4) 0.0553(14) Uani 1 1 d . . . . .
H49 H 0.913436 0.554835 0.259464 0.066 Uiso 1 1 calc R . . . .
C50 C 0.7618(5) 0.4836(5) 0.2481(4) 0.0540(14) Uani 1 1 d . . . . .
H50 H 0.728819 0.509241 0.209615 0.065 Uiso 1 1 calc R . . . .
C48 C 0.9229(5) 0.4768(4) 0.3391(4) 0.0492(13) Uani 1 1 d . . . . .
H48 H 0.998315 0.497838 0.360786 0.059 Uiso 1 1 calc R . . . .
C46 C 0.9706(7) 0.1133(7) 0.8857(5) 0.074(2) Uani 1 1 d . . . . .
H46A H 0.944351 0.046085 0.878378 0.110 Uiso 1 1 calc GR . . . .
H46B H 0.952559 0.155669 0.937430 0.110 Uiso 1 1 calc GR . . . .
H46C H 1.048360 0.129161 0.893688 0.110 Uiso 1 1 calc GR . . . .
C25 C 0.1227(9) -0.2665(7) -0.1176(6) 0.086(3) Uani 1 1 d . . . . .
H25 H 0.053822 -0.303438 -0.153753 0.104 Uiso 1 1 calc R . . . .
C40 C 0.2066(8) -0.2216(6) -0.0736(5) 0.075(2) Uani 1 1 d . . . . .
C52 C 0.3718(7) 0.4814(8) 0.1491(6) 0.082(2) Uani 1 1 d . . . . .
H52A H 0.313873 0.425902 0.108203 0.123 Uiso 1 1 calc GR . . . .
H52B H 0.416558 0.506236 0.115840 0.123 Uiso 1 1 calc GR . . . .
H52C H 0.341492 0.531959 0.182574 0.123 Uiso 1 1 calc GR . . . .
N3 N 0.9169(3) 0.2446(3) 0.4164(3) 0.0368(9) Uani 1 1 d . . . . .
O6 O 0.3737(7) 0.7361(7) 0.1561(6) 0.065(3) Uani 0.5 1 d . . P . .
O5 O 0.1983(9) 0.6752(10) 0.1263(7) 0.079(3) Uani 0.5 1 d . . P . .
C56 C 0.2793(10) 0.6779(9) 0.1045(8) 0.048(3) Uani 0.5 1 d . . P . .
C57 C 0.2892(13) 0.6128(10) 0.0143(9) 0.063(3) Uani 0.5 1 d . . P . .
H57A H 0.289625 0.648258 -0.024818 0.094 Uiso 0.5 1 calc GR . P . .
H57B H 0.228403 0.555536 -0.011218 0.094 Uiso 0.5 1 calc GR . P . .
H57 H 0.355858 0.593173 0.021199 0.094 Uiso 0.5 1 calc GR . P . .
C55 C 0.3749(12) 0.8092(11) 0.2450(9) 0.064(4) Uani 0.5 1 d . . P . .
H55A H 0.329593 0.851989 0.236906 0.077 Uiso 0.5 1 calc R . P . .
H55B H 0.345082 0.775420 0.280597 0.077 Uiso 0.5 1 calc R . P . .
C54 C 0.4793(15) 0.8643(14) 0.2892(9) 0.084(5) Uani 0.5 1 d . . P . .
H54A H 0.505222 0.904326 0.257910 0.125 Uiso 0.5 1 calc GR . P . .
H54B H 0.525611 0.821458 0.291551 0.125 Uiso 0.5 1 calc GR . P . .
H54C H 0.480446 0.905789 0.349188 0.125 Uiso 0.5 1 calc GR . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N4 2.168(4) . ?
Ir1 N1 2.093(4) . ?
Ir1 N2 2.083(4) . ?
Ir1 C31 2.013(5) . ?
Ir1 C34 2.015(4) . ?
Ir1 N3 2.161(4) . ?
P1 F5 1.583(4) . ?
P1 F1 1.552(5) . ?
P1 F2 1.585(4) . ?
P1 F3 1.605(7) . ?
P1 F4 1.554(5) . ?
P1 F6 1.522(7) . ?
N4 C36 1.360(7) . ?
N4 C28 1.332(7) . ?
N1 C1 1.398(6) . ?
N1 C29 1.345(6) . ?
Cl2 C53 1.678(13) . ?
N2 C32 1.351(6) . ?
N2 C9 1.395(7) . ?
Cl6 C53 1.750(12) . ?
C31 C8 1.410(7) . ?
C31 C30 1.390(7) . ?
O1 C45 1.191(8) . ?
O4 C51 1.302(7) . ?
O4 C52 1.432(8) . ?
C34 C33 1.419(7) . ?
C34 C16 1.392(8) . ?
O2 C45 1.341(8) . ?
O2 C46 1.454(8) . ?
C1 C41 1.393(7) . ?
C1 C2 1.430(7) . ?
O3 C51 1.214(8) . ?
C35 C36 1.462(8) . ?
C35 C20 1.379(8) . ?
C35 N3 1.371(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.377(8) . ?
C11 C12 1.361(8) . ?
C11 C10 1.417(8) . ?
C11 C51 1.487(8) . ?
C33 C32 1.453(8) . ?
C33 C13 1.390(7) . ?
C32 C12 1.419(8) . ?
C8 H8 0.9300 . ?
C8 C7 1.381(8) . ?
C36 C21 1.394(8) . ?
C28 H28 0.9300 . ?
C28 C37 1.387(7) . ?
C29 C30 1.468(7) . ?
C29 C4 1.410(8) . ?
C30 C5 1.398(7) . ?
C9 C47 1.404(7) . ?
C9 C10 1.428(8) . ?
C12 H12 0.9300 . ?
C17 H 0.9300 . ?
C17 C18 1.381(8) . ?
C17 N3 1.342(7) . ?
C2 C3 1.429(7) . ?
C2 C44 1.421(8) . ?
C3 C4 1.361(8) . ?
C3 C45 1.496(8) . ?
C4 H4 0.9300 . ?
C22 H22 0.9300 . ?
C22 C37 1.396(9) . ?
C22 C21 1.369(10) . ?
C42 H42 0.9300 . ?
C42 C43 1.389(9) . ?
C7 H7 0.9300 . ?
C7 C6 1.384(9) . ?
C6 H6 0.9300 . ?
C6 C5 1.397(9) . ?
C47 H47 0.9300 . ?
C47 C48 1.372(8) . ?
C10 C50 1.416(9) . ?
C37 C38 1.471(9) . ?
C21 H21 0.9300 . ?
C26 H26 0.9300 . ?
C26 C39 1.397(9) . ?
C26 C27 1.368(9) . ?
C5 H5 0.9300 . ?
C38 C27 1.394(8) . ?
C38 C23 1.397(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.376(9) . ?
C16 H16 0.9300 . ?
C16 C15 1.384(8) . ?
C43 H43 0.9300 . ?
C43 C44 1.354(9) . ?
C44 H44 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.392(9) . ?
C20 H20 0.9300 . ?
C20 C19 1.383(10) . ?
C39 C24 1.391(11) . ?
C39 C40 1.464(11) . ?
C24 H24 0.9300 . ?
C24 C23 1.382(11) . ?
C18 H18 0.9300 . ?
C18 C19 1.376(10) . ?
C19 H19 0.9300 . ?
C27 HA 0.9300 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C15 H15 0.9300 . ?
C23 H23 0.9300 . ?
C49 H49 0.9300 . ?
C49 C50 1.353(9) . ?
C49 C48 1.401(9) . ?
C50 H50 0.9300 . ?
C48 H48 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C25 H25 0.9300 . ?
C25 C40 1.133(12) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
O6 C56 1.310(15) . ?
O6 C55 1.487(14) . ?
O5 C56 1.153(15) . ?
C56 C57 1.505(16) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57 0.9600 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C54 1.37(2) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ir1 N4 106.38(16) . . ?
N1 Ir1 N3 82.61(16) . . ?
N2 Ir1 N4 81.92(15) . . ?
N2 Ir1 N1 170.90(15) . . ?
N2 Ir1 N3 103.47(16) . . ?
C31 Ir1 N4 172.32(18) . . ?
C31 Ir1 N1 79.35(18) . . ?
C31 Ir1 N2 92.73(18) . . ?
C31 Ir1 C34 89.01(18) . . ?
C31 Ir1 N3 100.92(18) . . ?
C34 Ir1 N4 95.44(17) . . ?
C34 Ir1 N1 95.34(18) . . ?
C34 Ir1 N2 79.93(19) . . ?
C34 Ir1 N3 169.25(17) . . ?
N3 Ir1 N4 75.16(16) . . ?
F5 P1 F2 177.0(4) . . ?
F5 P1 F3 91.2(4) . . ?
F1 P1 F5 88.4(3) . . ?
F1 P1 F2 91.9(3) . . ?
F1 P1 F3 87.0(4) . . ?
F1 P1 F4 173.9(5) . . ?
F2 P1 F3 85.8(3) . . ?
F4 P1 F5 89.7(3) . . ?
F4 P1 F2 89.7(3) . . ?
F4 P1 F3 87.2(5) . . ?
F6 P1 F5 89.5(5) . . ?
F6 P1 F1 90.4(6) . . ?
F6 P1 F2 93.5(4) . . ?
F6 P1 F3 177.4(6) . . ?
F6 P1 F4 95.4(6) . . ?
C36 N4 Ir1 116.6(3) . . ?
C28 N4 Ir1 124.4(3) . . ?
C28 N4 C36 118.7(4) . . ?
C1 N1 Ir1 127.5(3) . . ?
C29 N1 Ir1 114.8(3) . . ?
C29 N1 C1 117.6(4) . . ?
C32 N2 Ir1 114.4(3) . . ?
C32 N2 C9 118.1(4) . . ?
C9 N2 Ir1 127.5(3) . . ?
C8 C31 Ir1 126.6(4) . . ?
C30 C31 Ir1 115.7(4) . . ?
C30 C31 C8 117.7(5) . . ?
C51 O4 C52 116.0(5) . . ?
C33 C34 Ir1 114.1(4) . . ?
C16 C34 Ir1 127.3(4) . . ?
C16 C34 C33 118.2(4) . . ?
C45 O2 C46 115.8(6) . . ?
N1 C1 C2 122.0(4) . . ?
C41 C1 N1 119.7(5) . . ?
C41 C1 C2 118.3(5) . . ?
C20 C35 C36 124.5(5) . . ?
N3 C35 C36 115.3(4) . . ?
N3 C35 C20 120.2(5) . . ?
C1 C41 H41 119.4 . . ?
C42 C41 C1 121.2(5) . . ?
C42 C41 H41 119.4 . . ?
C12 C11 C10 119.6(5) . . ?
C12 C11 C51 119.1(5) . . ?
C10 C11 C51 121.3(5) . . ?
C34 C33 C32 114.9(4) . . ?
C13 C33 C34 120.8(5) . . ?
C13 C33 C32 124.3(5) . . ?
N2 C32 C33 115.4(4) . . ?
N2 C32 C12 122.0(5) . . ?
C12 C32 C33 122.5(4) . . ?
C31 C8 H8 119.7 . . ?
C7 C8 C31 120.7(5) . . ?
C7 C8 H8 119.7 . . ?
N4 C36 C35 115.8(4) . . ?
N4 C36 C21 120.3(5) . . ?
C21 C36 C35 123.9(5) . . ?
N4 C28 H28 117.7 . . ?
N4 C28 C37 124.6(5) . . ?
C37 C28 H28 117.7 . . ?
N1 C29 C30 114.9(5) . . ?
N1 C29 C4 122.5(5) . . ?
C4 C29 C30 122.6(4) . . ?
C31 C30 C29 115.0(4) . . ?
C31 C30 C5 122.2(5) . . ?
C5 C30 C29 122.8(5) . . ?
N2 C9 C47 119.3(5) . . ?
N2 C9 C10 121.4(5) . . ?
C47 C9 C10 119.2(5) . . ?
C11 C12 C32 120.4(5) . . ?
C11 C12 H12 119.8 . . ?
C32 C12 H12 119.8 . . ?
C18 C17 H 118.8 . . ?
N3 C17 H 118.8 . . ?
N3 C17 C18 122.4(6) . . ?
C3 C2 C1 117.5(5) . . ?
C44 C2 C1 118.5(5) . . ?
C44 C2 C3 123.9(5) . . ?
C2 C3 C45 122.0(5) . . ?
C4 C3 C2 118.9(5) . . ?
C4 C3 C45 119.1(5) . . ?
C29 C4 H4 119.4 . . ?
C3 C4 C29 121.2(5) . . ?
C3 C4 H4 119.4 . . ?
C37 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C37 120.6(5) . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.5(6) . . ?
C43 C42 H42 119.8 . . ?
C8 C7 H7 119.6 . . ?
C8 C7 C6 120.8(6) . . ?
C6 C7 H7 119.6 . . ?
C7 C6 H6 120.0 . . ?
C7 C6 C5 120.0(5) . . ?
C5 C6 H6 120.0 . . ?
C9 C47 H47 119.8 . . ?
C48 C47 C9 120.4(5) . . ?
C48 C47 H47 119.8 . . ?
C11 C10 C9 118.0(5) . . ?
C50 C10 C11 123.8(5) . . ?
C50 C10 C9 118.2(5) . . ?
C28 C37 C22 115.9(6) . . ?
C28 C37 C38 121.0(5) . . ?
C22 C37 C38 123.0(5) . . ?
O4 C51 C11 113.5(5) . . ?
O3 C51 O4 123.8(6) . . ?
O3 C51 C11 122.7(6) . . ?
C36 C21 H21 120.1 . . ?
C22 C21 C36 119.8(6) . . ?
C22 C21 H21 120.1 . . ?
C39 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C27 C26 C39 120.4(6) . . ?
C30 C5 H5 120.7 . . ?
C6 C5 C30 118.6(5) . . ?
C6 C5 H5 120.7 . . ?
C27 C38 C37 121.4(5) . . ?
C27 C38 C23 118.0(6) . . ?
C23 C38 C37 120.6(6) . . ?
C33 C13 H13 120.2 . . ?
C14 C13 C33 119.5(5) . . ?
C14 C13 H13 120.2 . . ?
C34 C16 H16 119.6 . . ?
C15 C16 C34 120.7(5) . . ?
C15 C16 H16 119.6 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.3(6) . . ?
C44 C43 H43 119.8 . . ?
C2 C44 H44 119.5 . . ?
C43 C44 C2 121.0(5) . . ?
C43 C44 H44 119.5 . . ?
O1 C45 O2 124.1(6) . . ?
O1 C45 C3 125.8(6) . . ?
O2 C45 C3 110.2(5) . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.7(5) . . ?
C15 C14 H14 119.7 . . ?
C35 C20 H20 119.8 . . ?
C35 C20 C19 120.4(6) . . ?
C19 C20 H20 119.8 . . ?
C26 C39 C40 120.9(6) . . ?
C24 C39 C26 118.1(7) . . ?
C24 C39 C40 120.9(6) . . ?
C39 C24 H24 119.3 . . ?
C23 C24 C39 121.4(6) . . ?
C23 C24 H24 119.3 . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 119.0(6) . . ?
C19 C18 H18 120.5 . . ?
C20 C19 H19 120.5 . . ?
C18 C19 C20 119.0(5) . . ?
C18 C19 H19 120.5 . . ?
C26 C27 C38 121.8(6) . . ?
C26 C27 HA 119.1 . . ?
C38 C27 HA 119.1 . . ?
Cl2 C53 Cl6 112.3(6) . . ?
Cl2 C53 H53A 109.2 . . ?
Cl2 C53 H53B 109.2 . . ?
Cl6 C53 H53A 109.2 . . ?
Cl6 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
C16 C15 C14 120.1(6) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C38 C23 H23 119.9 . . ?
C24 C23 C38 120.3(6) . . ?
C24 C23 H23 119.9 . . ?
C50 C49 H49 119.8 . . ?
C50 C49 C48 120.4(6) . . ?
C48 C49 H49 119.8 . . ?
C10 C50 H50 119.4 . . ?
C49 C50 C10 121.2(6) . . ?
C49 C50 H50 119.4 . . ?
C47 C48 C49 120.5(6) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
O2 C46 H46A 109.5 . . ?
O2 C46 H46B 109.5 . . ?
O2 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C40 C25 H25 180.0 . . ?
C25 C40 C39 179.0(10) . . ?
O4 C52 H52A 109.5 . . ?
O4 C52 H52B 109.5 . . ?
O4 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C35 N3 Ir1 116.7(3) . . ?
C17 N3 Ir1 124.3(4) . . ?
C17 N3 C35 119.0(4) . . ?
C56 O6 C55 118.0(10) . . ?
O6 C56 C57 112.3(11) . . ?
O5 C56 O6 124.0(12) . . ?
O5 C56 C57 123.7(13) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57 109.5 . . ?
H57B C57 H57 109.5 . . ?
O6 C55 H55A 109.6 . . ?
O6 C55 H55B 109.6 . . ?
H55A C55 H55B 108.1 . . ?
C54 C55 O6 110.1(11) . . ?
C54 C55 H55A 109.6 . . ?
C54 C55 H55B 109.6 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 N4 C36 C35 6.4(6) . . . . ?
Ir1 N4 C36 C21 -174.7(4) . . . . ?
Ir1 N4 C28 C37 172.2(4) . . . . ?
Ir1 N1 C1 C41 -11.0(7) . . . . ?
Ir1 N1 C1 C2 168.6(3) . . . . ?
Ir1 N1 C29 C30 4.8(5) . . . . ?
Ir1 N1 C29 C4 -175.1(4) . . . . ?
Ir1 N2 C32 C33 6.1(5) . . . . ?
Ir1 N2 C32 C12 -175.2(4) . . . . ?
Ir1 N2 C9 C47 -9.1(6) . . . . ?
Ir1 N2 C9 C10 172.0(3) . . . . ?
Ir1 C31 C8 C7 -177.8(4) . . . . ?
Ir1 C31 C30 C29 -2.8(6) . . . . ?
Ir1 C31 C30 C5 178.1(4) . . . . ?
Ir1 C34 C33 C32 -9.7(5) . . . . ?
Ir1 C34 C33 C13 170.3(4) . . . . ?
Ir1 C34 C16 C15 -170.5(4) . . . . ?
N4 C36 C21 C22 0.9(9) . . . . ?
N4 C28 C37 C22 2.7(9) . . . . ?
N4 C28 C37 C38 -178.5(5) . . . . ?
N1 C1 C41 C42 175.8(5) . . . . ?
N1 C1 C2 C3 7.8(7) . . . . ?
N1 C1 C2 C44 -175.9(5) . . . . ?
N1 C29 C30 C31 -1.4(6) . . . . ?
N1 C29 C30 C5 177.7(5) . . . . ?
N1 C29 C4 C3 3.7(8) . . . . ?
N2 C32 C12 C11 1.4(7) . . . . ?
N2 C9 C47 C48 177.7(5) . . . . ?
N2 C9 C10 C11 4.8(7) . . . . ?
N2 C9 C10 C50 -178.4(5) . . . . ?
C31 C8 C7 C6 0.4(9) . . . . ?
C31 C30 C5 C6 -0.5(9) . . . . ?
C34 C33 C32 N2 2.2(6) . . . . ?
C34 C33 C32 C12 -176.5(4) . . . . ?
C34 C33 C13 C14 2.2(8) . . . . ?
C34 C16 C15 C14 0.2(9) . . . . ?
C1 N1 C29 C30 -179.8(4) . . . . ?
C1 N1 C29 C4 0.4(7) . . . . ?
C1 C41 C42 C43 1.5(10) . . . . ?
C1 C2 C3 C4 -3.7(7) . . . . ?
C1 C2 C3 C45 177.8(5) . . . . ?
C1 C2 C44 C43 -1.2(8) . . . . ?
C35 C36 C21 C22 179.7(6) . . . . ?
C35 C20 C19 C18 1.6(9) . . . . ?
C41 C1 C2 C3 -172.5(5) . . . . ?
C41 C1 C2 C44 3.7(7) . . . . ?
C41 C42 C43 C44 1.2(10) . . . . ?
C11 C10 C50 C49 176.5(6) . . . . ?
C33 C34 C16 C15 1.6(7) . . . . ?
C33 C32 C12 C11 -180.0(5) . . . . ?
C33 C13 C14 C15 -0.3(9) . . . . ?
C32 N2 C9 C47 171.5(4) . . . . ?
C32 N2 C9 C10 -7.4(7) . . . . ?
C32 C33 C13 C14 -177.8(5) . . . . ?
C8 C31 C30 C29 179.0(4) . . . . ?
C8 C31 C30 C5 -0.1(8) . . . . ?
C8 C7 C6 C5 -1.0(10) . . . . ?
C36 N4 C28 C37 -0.3(8) . . . . ?
C36 C35 C20 C19 -177.4(6) . . . . ?
C36 C35 N3 Ir1 -3.8(6) . . . . ?
C36 C35 N3 C17 175.5(5) . . . . ?
C28 N4 C36 C35 179.5(5) . . . . ?
C28 N4 C36 C21 -1.6(8) . . . . ?
C28 C37 C38 C27 27.4(10) . . . . ?
C28 C37 C38 C23 -151.7(7) . . . . ?
C29 N1 C1 C41 174.2(5) . . . . ?
C29 N1 C1 C2 -6.2(7) . . . . ?
C29 C30 C5 C6 -179.5(5) . . . . ?
C30 C31 C8 C7 0.2(8) . . . . ?
C30 C29 C4 C3 -176.2(5) . . . . ?
C9 N2 C32 C33 -174.4(4) . . . . ?
C9 N2 C32 C12 4.3(7) . . . . ?
C9 C47 C48 C49 1.3(8) . . . . ?
C9 C10 C50 C49 0.0(9) . . . . ?
C12 C11 C10 C9 1.0(7) . . . . ?
C12 C11 C10 C50 -175.6(5) . . . . ?
C12 C11 C51 O4 45.7(8) . . . . ?
C12 C11 C51 O3 -134.7(7) . . . . ?
C17 C18 C19 C20 -1.8(9) . . . . ?
C2 C1 C41 C42 -3.9(8) . . . . ?
C2 C3 C4 C29 -1.8(8) . . . . ?
C2 C3 C45 O1 33.7(10) . . . . ?
C2 C3 C45 O2 -146.7(5) . . . . ?
C3 C2 C44 C43 174.8(6) . . . . ?
C4 C29 C30 C31 178.5(5) . . . . ?
C4 C29 C30 C5 -2.4(8) . . . . ?
C4 C3 C45 O1 -144.7(7) . . . . ?
C4 C3 C45 O2 34.8(8) . . . . ?
C22 C37 C38 C27 -153.9(7) . . . . ?
C22 C37 C38 C23 27.0(11) . . . . ?
C42 C43 C44 C2 -1.3(9) . . . . ?
C7 C6 C5 C30 1.0(9) . . . . ?
C47 C9 C10 C11 -174.0(5) . . . . ?
C47 C9 C10 C50 2.7(7) . . . . ?
C10 C11 C12 C32 -4.0(8) . . . . ?
C10 C11 C51 O4 -135.0(6) . . . . ?
C10 C11 C51 O3 44.6(9) . . . . ?
C10 C9 C47 C48 -3.4(7) . . . . ?
C37 C22 C21 C36 1.7(10) . . . . ?
C37 C38 C27 C26 -178.1(7) . . . . ?
C37 C38 C23 C24 179.4(8) . . . . ?
C51 C11 C12 C32 175.2(5) . . . . ?
C51 C11 C10 C9 -178.3(5) . . . . ?
C51 C11 C10 C50 5.2(8) . . . . ?
C21 C22 C37 C28 -3.3(10) . . . . ?
C21 C22 C37 C38 177.9(6) . . . . ?
C26 C39 C24 C23 3.4(14) . . . . ?
C13 C33 C32 N2 -177.8(5) . . . . ?
C13 C33 C32 C12 3.5(7) . . . . ?
C13 C14 C15 C16 -0.9(10) . . . . ?
C16 C34 C33 C32 177.1(4) . . . . ?
C16 C34 C33 C13 -2.8(7) . . . . ?
C44 C2 C3 C4 -179.7(5) . . . . ?
C44 C2 C3 C45 1.8(8) . . . . ?
C45 C3 C4 C29 176.7(5) . . . . ?
C20 C35 C36 N4 176.4(5) . . . . ?
C20 C35 C36 C21 -2.4(9) . . . . ?
C20 C35 N3 Ir1 178.0(4) . . . . ?
C20 C35 N3 C17 -2.7(8) . . . . ?
C39 C26 C27 C38 -0.2(12) . . . . ?
C39 C24 C23 C38 -2.6(15) . . . . ?
C18 C17 N3 Ir1 -178.2(4) . . . . ?
C18 C17 N3 C35 2.6(8) . . . . ?
C27 C26 C39 C24 -2.0(13) . . . . ?
C27 C26 C39 C40 -178.5(8) . . . . ?
C27 C38 C23 C24 0.4(13) . . . . ?
C23 C38 C27 C26 1.0(12) . . . . ?
C50 C49 C48 C47 1.5(10) . . . . ?
C48 C49 C50 C10 -2.1(10) . . . . ?
C46 O2 C45 O1 2.9(10) . . . . ?
C46 O2 C45 C3 -176.7(6) . . . . ?
C40 C39 C24 C23 179.9(9) . . . . ?
C52 O4 C51 O3 3.2(10) . . . . ?
C52 O4 C51 C11 -177.2(6) . . . . ?
N3 C35 C36 N4 -1.7(7) . . . . ?
N3 C35 C36 C21 179.4(6) . . . . ?
N3 C35 C20 C19 0.7(9) . . . . ?
N3 C17 C18 C19 -0.3(9) . . . . ?
C56 O6 C55 C54 -179.3(14) . . . . ?
C55 O6 C56 O5 -6(2) . . . . ?
C55 O6 C56 C57 175.9(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1539312'
_audit_update_record             
;
2018-04-17 deposited with the CCDC.
2018-05-02 downloaded from the CCDC.
;
_audit_creation_date             2018-04-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H32 Ir N4, C H2 Cl2, F6 P'
_chemical_formula_sum            'C43 H34 Cl2 F6 Ir N4 P'
_chemical_formula_weight         1014.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C42 H30 f6 p1 ir1 n4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   9.7209(4)
_cell_length_b                   11.7561(4)
_cell_length_c                   18.1069(7)
_cell_angle_alpha                92.843(3)
_cell_angle_beta                 96.989(4)
_cell_angle_gamma                109.734(4)
_cell_volume                     1924.14(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6251
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.1290
_cell_measurement_theta_min      3.1720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.718
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       tables
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_unetI/netI     0.1079
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19047
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.791
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -83.00   -9.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241  -77.0000  -90.0000 74

#__ type_ start__ end____ width___ exp.time_
  2 omega  -81.00  -36.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241  129.0000  150.0000 45

#__ type_ start__ end____ width___ exp.time_
  3 omega   10.00   83.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616 -129.0000   76.0000 73

#__ type_ start__ end____ width___ exp.time_
  4 omega   44.00   90.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616   57.0000  -30.0000 46

#__ type_ start__ end____ width___ exp.time_
  5 omega  -39.00   43.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616  -57.0000   90.0000 82

#__ type_ start__ end____ width___ exp.time_
  6 omega  -18.00   96.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616   19.0000  -90.0000 114

#__ type_ start__ end____ width___ exp.time_
  7 omega  -96.00  -47.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241 -178.0000   90.0000 49

#__ type_ start__ end____ width___ exp.time_
  8 omega  -36.00  -15.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241  -77.0000  150.0000 21
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0655731000
_diffrn_orient_matrix_UB_12      -0.0088982000
_diffrn_orient_matrix_UB_13      0.0158483000
_diffrn_orient_matrix_UB_21      0.0177824000
_diffrn_orient_matrix_UB_22      -0.0078514000
_diffrn_orient_matrix_UB_23      -0.0363115000
_diffrn_orient_matrix_UB_31      0.0390679000
_diffrn_orient_matrix_UB_32      0.0633006000
_diffrn_orient_matrix_UB_33      0.0016402000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7268
_reflns_number_total             8830
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.51
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.511
_refine_diff_density_min         -2.523
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         8830
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0533
_refine_ls_restrained_S_all      1.052
_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)+(0.0321P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1132
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl3-C43
 1.75 with sigma of 0.005
 C43-Cl0A
 1.75 with sigma of 0.005
3. Others
 Fixed Sof: H43C(0.5) H43D(0.5) H43A(0.25) H43B(0.25) H43E(0.25) H43F(0.25)
 Cl0A(0.5) Cl2(0.25) Cl3(0.25)
4.a Secondary CH2 refined with riding coordinates:
 C43(H43C,H43D), C43(H43A,H43B), C43(H43E,H43F)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15), C24(H24), C16(H16),
 C17(H17), C4(H4), C25(H25), C21(H21), C9(H9), C11(H11), C6(H6), C10(H10),
 C5(H5), C7(H7), C18(H18), C26(H26), C1(H1), C2(H2), C20(H20), C22(H22),
 C19(H19)
4.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C30(H30A,H30B,H30C)
4.d :
 C23(H23)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.12120(3) 0.73806(2) 0.32357(2) 0.02138(8) Uani 1 1 d . . . . .
Cl1 Cl 0.5143(3) 0.98714(19) 0.78955(12) 0.0568(6) Uani 1 1 d . . . . .
P1 P 0.8717(2) 0.77809(18) 0.84910(12) 0.0429(5) Uani 1 1 d . . . . .
N3 N -0.0464(6) 0.7850(4) 0.2587(3) 0.0261(12) Uani 1 1 d . . . . .
N2 N 0.2639(5) 0.9140(4) 0.3464(3) 0.0197(11) Uani 1 1 d . . . . .
C36 C 0.2992(7) 0.7088(5) 0.3708(3) 0.0232(13) Uani 1 1 d . . . . .
F2 F 0.8549(5) 0.9029(4) 0.8271(3) 0.0638(14) Uani 1 1 d . . . . .
F4 F 0.8869(6) 0.6527(4) 0.8705(3) 0.0839(18) Uani 1 1 d . . . . .
N4 N 0.1784(6) 0.7344(4) 0.2136(3) 0.0239(11) Uani 1 1 d . . . . .
F6 F 1.0446(5) 0.8347(5) 0.8596(3) 0.0769(16) Uani 1 1 d . . . . .
F3 F 0.6986(5) 0.7203(4) 0.8403(4) 0.097(2) Uani 1 1 d . . . . .
F1 F 0.8662(8) 0.7380(6) 0.7639(3) 0.102(2) Uani 1 1 d . . . . .
C34 C 0.4623(7) 0.5907(5) 0.3997(3) 0.0241(13) Uani 1 1 d . . . . .
C3 C -0.2094(7) 0.3255(5) 0.3133(4) 0.0293(15) Uani 1 1 d . . . . .
H3 H -0.274417 0.246350 0.312661 0.035 Uiso 1 1 calc R . . . .
F5 F 0.8748(8) 0.8190(6) 0.9333(3) 0.100(2) Uani 1 1 d . . . . .
C8 C 0.2295(7) 1.0129(5) 0.3312(3) 0.0235(13) Uani 1 1 d . . . . .
H8 H 0.137678 1.002092 0.303975 0.028 Uiso 1 1 calc R . . . .
C33 C 0.4255(6) 0.8142(5) 0.3961(3) 0.0206(12) Uani 1 1 d . . . . .
C32 C 0.4002(6) 0.9289(5) 0.3861(3) 0.0209(12) Uani 1 1 d . . . . .
C12 C 0.5616(7) 0.8081(5) 0.4237(3) 0.0235(13) Uani 1 1 d . . . . .
H12 H 0.640261 0.878945 0.441399 0.028 Uiso 1 1 calc R . . . .
C13 C 0.5812(7) 0.6973(5) 0.4250(3) 0.0258(14) Uani 1 1 d . . . . .
H13 H 0.673348 0.693552 0.442742 0.031 Uiso 1 1 calc R . . . .
C14 C 0.3253(7) 0.5979(5) 0.3742(3) 0.0246(14) Uani 1 1 d . . . . .
H14 H 0.246705 0.526090 0.358528 0.030 Uiso 1 1 calc R . . . .
C15 C -0.1617(7) 0.8032(5) 0.2842(4) 0.0280(14) Uani 1 1 d . . . . .
H15 H -0.180104 0.783828 0.332118 0.034 Uiso 1 1 calc R . . . .
C29 C 0.0295(6) 0.8146(5) 0.5482(3) 0.0205(12) Uani 1 1 d . . . . .
C24 C 0.5846(7) 0.5223(6) 0.1409(4) 0.0316(15) Uani 1 1 d . . . . .
H24 H 0.607993 0.469646 0.172715 0.038 Uiso 1 1 calc R . . . .
C16 C -0.2542(7) 0.8497(5) 0.2417(4) 0.0293(15) Uani 1 1 d . . . . .
H16 H -0.333556 0.861205 0.260887 0.035 Uiso 1 1 calc R . . . .
C35 C 0.4821(7) 0.4686(5) 0.3991(4) 0.0341(16) Uani 1 1 d . . . . .
H35A H 0.481718 0.439088 0.348698 0.051 Uiso 1 1 calc GR . . . .
H35B H 0.402690 0.412280 0.419665 0.051 Uiso 1 1 calc GR . . . .
H35C H 0.574502 0.476889 0.428715 0.051 Uiso 1 1 calc GR . . . .
C17 C -0.2285(7) 0.8789(5) 0.1711(4) 0.0319(16) Uani 1 1 d . . . . .
H17 H -0.287543 0.913193 0.142443 0.038 Uiso 1 1 calc R . . . .
C4 C -0.1848(7) 0.4070(5) 0.3743(4) 0.0281(14) Uani 1 1 d . . . . .
H4 H -0.233042 0.382822 0.415165 0.034 Uiso 1 1 calc R . . . .
C25 C 0.4708(7) 0.5624(5) 0.1522(3) 0.0277(14) Uani 1 1 d . . . . .
H25 H 0.416150 0.534637 0.190475 0.033 Uiso 1 1 calc R . . . .
C21 C 0.5157(7) 0.6804(6) 0.0476(4) 0.0307(15) Uani 1 1 d . . . . .
H21 H 0.492298 0.733158 0.015933 0.037 Uiso 1 1 calc R . . . .
C9 C 0.3237(7) 1.1288(5) 0.3540(4) 0.0280(14) Uani 1 1 d . . . . .
H9 H 0.297163 1.195331 0.342003 0.034 Uiso 1 1 calc R . . . .
C42 C 0.7873(8) 0.5172(6) 0.0719(3) 0.0300(15) Uani 1 1 d . . . . .
C27 C -0.0880(6) 0.5261(5) 0.3757(3) 0.0205(12) Uani 1 1 d . . . . .
C41 C 0.6653(7) 0.5594(6) 0.0827(4) 0.0300(15) Uani 1 1 d . . . . .
C11 C 0.4979(7) 1.0450(5) 0.4107(3) 0.0239(13) Uani 1 1 d . . . . .
H11 H 0.589690 1.055569 0.437819 0.029 Uiso 1 1 calc R . . . .
C6 C -0.0702(7) 0.6997(5) 0.5587(4) 0.0263(14) Uani 1 1 d . . . . .
H6 H -0.110085 0.687993 0.603111 0.032 Uiso 1 1 calc R . . . .
C10 C 0.4596(7) 1.1443(5) 0.3953(4) 0.0292(15) Uani 1 1 d . . . . .
H10 H 0.524685 1.221995 0.412582 0.035 Uiso 1 1 calc R . . . .
C5 C -0.1089(7) 0.6050(5) 0.5038(3) 0.0233(13) Uani 1 1 d . . . . .
H5 H -0.173725 0.529232 0.511506 0.028 Uiso 1 1 calc R . . . .
C28 C -0.0515(7) 0.6217(5) 0.4365(3) 0.0221(13) Uani 1 1 d . . . . .
C7 C 0.0857(7) 0.8298(5) 0.4811(4) 0.0267(14) Uani 1 1 d . . . . .
H7 H 0.150366 0.905808 0.473749 0.032 Uiso 1 1 calc R . . . .
C37 C -0.0246(7) 0.8076(5) 0.1866(4) 0.0270(14) Uani 1 1 d . . . . .
C30 C 0.0747(7) 0.9177(6) 0.6087(4) 0.0319(15) Uani 1 1 d . . . . .
H30A H 0.043500 0.982013 0.591006 0.048 Uiso 1 1 calc GR . . . .
H30B H 0.180255 0.947192 0.621939 0.048 Uiso 1 1 calc GR . . . .
H30C H 0.029401 0.889842 0.651757 0.048 Uiso 1 1 calc GR . . . .
C18 C -0.1120(8) 0.8563(5) 0.1430(4) 0.0327(16) Uani 1 1 d . . . . .
H18 H -0.093490 0.874079 0.094954 0.039 Uiso 1 1 calc R . . . .
C26 C 0.2833(7) 0.6958(5) 0.1939(3) 0.0248(13) Uani 1 1 d . . . . .
H26 H 0.337262 0.669222 0.230786 0.030 Uiso 1 1 calc R . . . .
C1 C -0.0406(7) 0.4792(5) 0.2560(3) 0.0253(14) Uani 1 1 d . . . . .
H1 H 0.009970 0.503134 0.215831 0.030 Uiso 1 1 calc R . . . .
C2 C -0.1375(7) 0.3610(6) 0.2532(4) 0.0326(16) Uani 1 1 d . . . . .
H2 H -0.153643 0.306745 0.211224 0.039 Uiso 1 1 calc R . . . .
C20 C 0.2413(8) 0.7396(6) 0.0704(4) 0.0323(16) Uani 1 1 d . . . . .
H20 H 0.264710 0.744275 0.022092 0.039 Uiso 1 1 calc R . . . .
C39 C 0.3177(7) 0.6924(5) 0.1218(3) 0.0261(14) Uani 1 1 d . . . . .
C22 C 0.6293(7) 0.6383(6) 0.0356(4) 0.0328(15) Uani 1 1 d . . . . .
H22 H 0.681348 0.662919 -0.004058 0.039 Uiso 1 1 calc R . . . .
C23 C 0.8837(8) 0.4823(7) 0.0685(4) 0.0379(17) Uani 1 1 d . . . . .
H23 H 0.961691 0.454016 0.065751 0.045 Uiso 1 1 calc R . . . .
C40 C 0.4361(7) 0.6442(5) 0.1070(4) 0.0276(14) Uani 1 1 d . . . . .
C38 C 0.0985(7) 0.7757(5) 0.1612(4) 0.0264(14) Uani 1 1 d . . . . .
C43 C 0.5482(7) 0.9207(7) 0.8705(5) 0.068(3) Uani 1 1 d D . . . .
H43C H 0.632800 0.976010 0.903685 0.082 Uiso 0.5 1 calc R . P A 2
H43D H 0.567658 0.846771 0.858250 0.082 Uiso 0.5 1 calc R . P A 2
H43A H 0.501715 0.833358 0.859713 0.082 Uiso 0.25 1 calc R . P B 1
H43B H 0.653895 0.938004 0.881344 0.082 Uiso 0.25 1 calc R . P B 1
H43E H 0.629648 0.891533 0.866932 0.082 Uiso 0.25 1 calc R . P C 3
H43F H 0.576028 0.980775 0.913336 0.082 Uiso 0.25 1 calc R . P C 3
C19 C 0.1321(8) 0.7798(6) 0.0883(4) 0.0314(15) Uani 1 1 d . . . . .
H19 H 0.080391 0.809703 0.052170 0.038 Uiso 1 1 calc R . . . .
N1 N -0.0175(5) 0.5603(4) 0.3153(3) 0.0223(11) Uani 1 1 d . . . . .
C31 C 0.0492(6) 0.7355(5) 0.4241(3) 0.0168(11) Uani 1 1 d . . . . .
Cl0A Cl 0.3867(6) 0.8882(6) 0.9129(4) 0.0736(17) Uani 0.5 1 d D . P D 2
Cl2 Cl 0.4902(13) 0.9632(8) 0.9504(5) 0.061(3) Uani 0.25 1 d . . P D 1
Cl3 Cl 0.3929(11) 0.8012(9) 0.8825(6) 0.077(3) Uani 0.25 1 d D . P D 3


_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 N3 2.131(5) . ?
Ir1 N2 2.052(4) . ?
Ir1 C36 1.978(6) . ?
Ir1 N4 2.134(5) . ?
Ir1 N1 2.056(5) . ?
Ir1 C31 2.027(5) . ?
Cl1 C43 1.743(9) . ?
P1 F2 1.594(4) . ?
P1 F4 1.592(5) . ?
P1 F6 1.567(5) . ?
P1 F3 1.572(5) . ?
P1 F1 1.579(6) . ?
P1 F5 1.570(6) . ?
N3 C15 1.339(8) . ?
N3 C37 1.372(8) . ?
N2 C8 1.346(7) . ?
N2 C32 1.380(7) . ?
C36 C33 1.426(8) . ?
C36 C14 1.413(7) . ?
N4 C26 1.326(7) . ?
N4 C38 1.364(8) . ?
C34 C13 1.397(8) . ?
C34 C14 1.387(8) . ?
C34 C35 1.511(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.367(9) . ?
C3 C2 1.372(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.369(8) . ?
C33 C32 1.466(7) . ?
C33 C12 1.383(8) . ?
C32 C11 1.388(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.379(8) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.381(8) . ?
C29 C6 1.409(8) . ?
C29 C7 1.387(8) . ?
C29 C30 1.501(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.373(9) . ?
C24 C41 1.391(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.371(9) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C18 1.393(9) . ?
C4 H4 0.9300 . ?
C4 C27 1.395(8) . ?
C25 H25 0.9300 . ?
C25 C40 1.391(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.388(9) . ?
C21 C40 1.400(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.387(9) . ?
C42 C41 1.461(9) . ?
C42 C23 1.150(9) . ?
C27 C28 1.454(8) . ?
C27 N1 1.366(7) . ?
C41 C22 1.391(9) . ?
C11 H11 0.9300 . ?
C11 C10 1.371(8) . ?
C6 H6 0.9300 . ?
C6 C5 1.373(8) . ?
C10 H10 0.9300 . ?
C5 H5 0.9300 . ?
C5 C28 1.396(8) . ?
C28 C31 1.413(8) . ?
C7 H7 0.9300 . ?
C7 C31 1.396(8) . ?
C37 C18 1.372(8) . ?
C37 C38 1.484(9) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C18 H18 0.9300 . ?
C26 H26 0.9300 . ?
C26 C39 1.389(8) . ?
C1 H1 0.9300 . ?
C1 C2 1.385(8) . ?
C1 N1 1.344(7) . ?
C2 H2 0.9300 . ?
C20 H20 0.9300 . ?
C20 C39 1.373(9) . ?
C20 C19 1.365(9) . ?
C39 C40 1.490(8) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C38 C19 1.398(9) . ?
C43 H43C 0.9700 . ?
C43 H43D 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43E 0.9700 . ?
C43 H43F 0.9700 . ?
C43 Cl0A 1.766(5) . ?
C43 Cl2 1.727(11) . ?
C43 Cl3 1.726(5) . ?
C19 H19 0.9300 . ?
Cl2 Cl2 1.913(19) 2_677 ?

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
N3 Ir1 N4 77.06(19) . . ?
N2 Ir1 N3 94.39(18) . . ?
N2 Ir1 N4 89.93(18) . . ?
N2 Ir1 N1 172.60(19) . . ?
C36 Ir1 N3 169.9(2) . . ?
C36 Ir1 N2 80.3(2) . . ?
C36 Ir1 N4 94.2(2) . . ?
C36 Ir1 N1 95.9(2) . . ?
C36 Ir1 C31 89.8(2) . . ?
N1 Ir1 N3 90.25(19) . . ?
N1 Ir1 N4 96.73(19) . . ?
C31 Ir1 N3 99.2(2) . . ?
C31 Ir1 N2 93.3(2) . . ?
C31 Ir1 N4 175.3(2) . . ?
C31 Ir1 N1 80.3(2) . . ?
F4 P1 F2 179.4(3) . . ?
F6 P1 F2 92.0(3) . . ?
F6 P1 F4 88.6(3) . . ?
F6 P1 F3 178.8(4) . . ?
F6 P1 F1 91.0(4) . . ?
F6 P1 F5 89.7(4) . . ?
F3 P1 F2 88.9(3) . . ?
F3 P1 F4 90.6(3) . . ?
F3 P1 F1 89.9(4) . . ?
F1 P1 F2 90.0(3) . . ?
F1 P1 F4 89.7(3) . . ?
F5 P1 F2 89.2(3) . . ?
F5 P1 F4 91.1(3) . . ?
F5 P1 F3 89.4(4) . . ?
F5 P1 F1 178.9(4) . . ?
C15 N3 Ir1 125.5(4) . . ?
C15 N3 C37 118.7(6) . . ?
C37 N3 Ir1 115.6(4) . . ?
C8 N2 Ir1 125.0(4) . . ?
C8 N2 C32 119.1(5) . . ?
C32 N2 Ir1 115.6(3) . . ?
C33 C36 Ir1 116.1(4) . . ?
C14 C36 Ir1 128.7(5) . . ?
C14 C36 C33 114.6(6) . . ?
C26 N4 Ir1 124.9(4) . . ?
C26 N4 C38 119.5(6) . . ?
C38 N4 Ir1 115.6(4) . . ?
C13 C34 C35 120.7(6) . . ?
C14 C34 C13 119.3(5) . . ?
C14 C34 C35 120.0(6) . . ?
C4 C3 H3 120.2 . . ?
C4 C3 C2 119.6(6) . . ?
C2 C3 H3 120.2 . . ?
N2 C8 H8 118.6 . . ?
N2 C8 C9 122.9(6) . . ?
C9 C8 H8 118.6 . . ?
C36 C33 C32 114.0(5) . . ?
C12 C33 C36 122.7(5) . . ?
C12 C33 C32 123.2(5) . . ?
N2 C32 C33 113.4(5) . . ?
N2 C32 C11 119.5(5) . . ?
C11 C32 C33 127.0(6) . . ?
C33 C12 H12 119.9 . . ?
C13 C12 C33 120.2(6) . . ?
C13 C12 H12 119.9 . . ?
C34 C13 H13 120.1 . . ?
C12 C13 C34 119.8(6) . . ?
C12 C13 H13 120.1 . . ?
C36 C14 H14 118.3 . . ?
C34 C14 C36 123.3(6) . . ?
C34 C14 H14 118.3 . . ?
N3 C15 H15 119.0 . . ?
N3 C15 C16 122.1(6) . . ?
C16 C15 H15 119.0 . . ?
C6 C29 C30 120.6(5) . . ?
C7 C29 C6 118.6(5) . . ?
C7 C29 C30 120.9(5) . . ?
C25 C24 H24 119.6 . . ?
C25 C24 C41 120.9(6) . . ?
C41 C24 H24 119.6 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.7(6) . . ?
C17 C16 H16 120.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C16 C17 H17 120.7 . . ?
C16 C17 C18 118.6(6) . . ?
C18 C17 H17 120.7 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C27 120.7(6) . . ?
C27 C4 H4 119.7 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C40 120.9(6) . . ?
C40 C25 H25 119.6 . . ?
C22 C21 H21 119.7 . . ?
C22 C21 C40 120.7(6) . . ?
C40 C21 H21 119.7 . . ?
C8 C9 H9 120.8 . . ?
C8 C9 C10 118.3(5) . . ?
C10 C9 H9 120.8 . . ?
C23 C42 C41 175.3(7) . . ?
C4 C27 C28 126.5(5) . . ?
N1 C27 C4 119.0(5) . . ?
N1 C27 C28 114.5(5) . . ?
C24 C41 C42 120.3(6) . . ?
C22 C41 C24 119.0(6) . . ?
C22 C41 C42 120.7(6) . . ?
C32 C11 H11 119.9 . . ?
C10 C11 C32 120.3(6) . . ?
C10 C11 H11 119.9 . . ?
C29 C6 H6 119.8 . . ?
C5 C6 C29 120.3(6) . . ?
C5 C6 H6 119.8 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.9(6) . . ?
C11 C10 H10 120.1 . . ?
C6 C5 H5 119.8 . . ?
C6 C5 C28 120.5(5) . . ?
C28 C5 H5 119.8 . . ?
C5 C28 C27 123.6(5) . . ?
C5 C28 C31 120.7(5) . . ?
C31 C28 C27 115.7(5) . . ?
C29 C7 H7 118.7 . . ?
C29 C7 C31 122.7(5) . . ?
C31 C7 H7 118.7 . . ?
N3 C37 C38 115.0(5) . . ?
C18 C37 N3 121.0(6) . . ?
C18 C37 C38 124.0(6) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C17 C18 H18 120.1 . . ?
C37 C18 C17 119.8(6) . . ?
C37 C18 H18 120.1 . . ?
N4 C26 H26 117.9 . . ?
N4 C26 C39 124.2(6) . . ?
C39 C26 H26 117.9 . . ?
C2 C1 H1 119.1 . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.8(6) . . ?
C3 C2 C1 118.9(6) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C39 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C19 C20 C39 121.8(6) . . ?
C26 C39 C40 118.7(6) . . ?
C20 C39 C26 115.7(6) . . ?
C20 C39 C40 125.5(6) . . ?
C21 C22 C41 120.1(6) . . ?
C21 C22 H22 119.9 . . ?
C41 C22 H22 119.9 . . ?
C42 C23 H23 180.0 . . ?
C25 C40 C21 118.4(6) . . ?
C25 C40 C39 120.7(6) . . ?
C21 C40 C39 120.9(6) . . ?
N4 C38 C37 115.8(6) . . ?
N4 C38 C19 119.1(6) . . ?
C19 C38 C37 125.0(6) . . ?
Cl1 C43 H43C 110.6 . . ?
Cl1 C43 H43D 110.6 . . ?
Cl1 C43 H43A 107.9 . . ?
Cl1 C43 H43B 107.9 . . ?
Cl1 C43 H43E 109.6 . . ?
Cl1 C43 H43F 109.6 . . ?
Cl1 C43 Cl0A 105.8(4) . . ?
H43C C43 H43D 108.7 . . ?
H43A C43 H43B 107.2 . . ?
H43E C43 H43F 108.1 . . ?
Cl0A C43 H43C 110.6 . . ?
Cl0A C43 H43D 110.6 . . ?
Cl2 C43 Cl1 117.8(6) . . ?
Cl2 C43 H43A 107.9 . . ?
Cl2 C43 H43B 107.9 . . ?
Cl3 C43 Cl1 110.4(6) . . ?
Cl3 C43 H43E 109.6 . . ?
Cl3 C43 H43F 109.6 . . ?
C20 C19 C38 119.5(6) . . ?
C20 C19 H19 120.3 . . ?
C38 C19 H19 120.3 . . ?
C27 N1 Ir1 115.6(4) . . ?
C1 N1 Ir1 124.4(4) . . ?
C1 N1 C27 120.0(5) . . ?
C28 C31 Ir1 114.0(4) . . ?
C7 C31 Ir1 128.8(4) . . ?
C7 C31 C28 117.2(5) . . ?
C43 Cl2 Cl2 156.9(11) . 2_677 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 N3 C15 C16 170.7(4) . . . . ?
Ir1 N3 C37 C18 -170.0(5) . . . . ?
Ir1 N3 C37 C38 9.9(6) . . . . ?
Ir1 N2 C8 C9 173.4(4) . . . . ?
Ir1 N2 C32 C33 7.9(6) . . . . ?
Ir1 N2 C32 C11 -173.3(4) . . . . ?
Ir1 C36 C33 C32 3.0(7) . . . . ?
Ir1 C36 C33 C12 -173.7(4) . . . . ?
Ir1 C36 C14 C34 170.6(5) . . . . ?
Ir1 N4 C26 C39 179.1(4) . . . . ?
Ir1 N4 C38 C37 -4.9(6) . . . . ?
Ir1 N4 C38 C19 178.1(4) . . . . ?
Cl1 C43 Cl2 Cl2 -112(2) . . . 2_677 ?
N3 C15 C16 C17 -0.1(9) . . . . ?
N3 C37 C18 C17 -2.5(9) . . . . ?
N3 C37 C38 N4 -3.3(7) . . . . ?
N3 C37 C38 C19 173.6(6) . . . . ?
N2 C8 C9 C10 -0.8(9) . . . . ?
N2 C32 C11 C10 -0.4(9) . . . . ?
C36 C33 C32 N2 -7.0(7) . . . . ?
C36 C33 C32 C11 174.3(6) . . . . ?
C36 C33 C12 C13 2.5(9) . . . . ?
N4 C26 C39 C20 3.9(9) . . . . ?
N4 C26 C39 C40 -178.6(5) . . . . ?
N4 C38 C19 C20 1.7(9) . . . . ?
C3 C4 C27 C28 -179.9(6) . . . . ?
C3 C4 C27 N1 -0.1(9) . . . . ?
C8 N2 C32 C33 -177.6(5) . . . . ?
C8 N2 C32 C11 1.2(8) . . . . ?
C8 C9 C10 C11 1.6(9) . . . . ?
C33 C36 C14 C34 -0.2(9) . . . . ?
C33 C32 C11 C10 178.2(6) . . . . ?
C33 C12 C13 C34 -1.2(9) . . . . ?
C32 N2 C8 C9 -0.5(9) . . . . ?
C32 C33 C12 C13 -173.9(5) . . . . ?
C32 C11 C10 C9 -1.0(9) . . . . ?
C12 C33 C32 N2 169.6(5) . . . . ?
C12 C33 C32 C11 -9.0(9) . . . . ?
C13 C34 C14 C36 1.4(9) . . . . ?
C14 C36 C33 C32 174.9(5) . . . . ?
C14 C36 C33 C12 -1.8(9) . . . . ?
C14 C34 C13 C12 -0.7(9) . . . . ?
C15 N3 C37 C18 4.8(8) . . . . ?
C15 N3 C37 C38 -175.4(5) . . . . ?
C15 C16 C17 C18 2.4(9) . . . . ?
C29 C6 C5 C28 -0.9(9) . . . . ?
C29 C7 C31 Ir1 -178.9(4) . . . . ?
C29 C7 C31 C28 1.1(8) . . . . ?
C24 C25 C40 C21 2.8(9) . . . . ?
C24 C25 C40 C39 -176.8(6) . . . . ?
C24 C41 C22 C21 0.9(9) . . . . ?
C16 C17 C18 C37 -1.1(9) . . . . ?
C35 C34 C13 C12 178.7(6) . . . . ?
C35 C34 C14 C36 -178.0(6) . . . . ?
C4 C3 C2 C1 0.4(10) . . . . ?
C4 C27 C28 C5 1.2(9) . . . . ?
C4 C27 C28 C31 -179.5(6) . . . . ?
C4 C27 N1 Ir1 179.6(4) . . . . ?
C4 C27 N1 C1 -0.8(8) . . . . ?
C25 C24 C41 C42 179.3(6) . . . . ?
C25 C24 C41 C22 0.1(9) . . . . ?
C42 C41 C22 C21 -178.2(6) . . . . ?
C27 C28 C31 Ir1 -0.6(6) . . . . ?
C27 C28 C31 C7 179.5(5) . . . . ?
C41 C24 C25 C40 -2.0(10) . . . . ?
C6 C29 C7 C31 -0.9(9) . . . . ?
C6 C5 C28 C27 -179.6(6) . . . . ?
C6 C5 C28 C31 1.1(9) . . . . ?
C5 C28 C31 Ir1 178.8(4) . . . . ?
C5 C28 C31 C7 -1.2(8) . . . . ?
C28 C27 N1 Ir1 -0.6(6) . . . . ?
C28 C27 N1 C1 179.0(5) . . . . ?
C7 C29 C6 C5 0.8(9) . . . . ?
C37 N3 C15 C16 -3.4(8) . . . . ?
C37 C38 C19 C20 -175.1(6) . . . . ?
C30 C29 C6 C5 -178.6(5) . . . . ?
C30 C29 C7 C31 178.5(5) . . . . ?
C18 C37 C38 N4 176.6(6) . . . . ?
C18 C37 C38 C19 -6.6(9) . . . . ?
C26 N4 C38 C37 175.2(5) . . . . ?
C26 N4 C38 C19 -1.9(8) . . . . ?
C26 C39 C40 C25 25.2(8) . . . . ?
C26 C39 C40 C21 -154.4(6) . . . . ?
C2 C3 C4 C27 0.3(9) . . . . ?
C2 C1 N1 Ir1 -178.8(5) . . . . ?
C2 C1 N1 C27 1.6(9) . . . . ?
C20 C39 C40 C25 -157.6(6) . . . . ?
C20 C39 C40 C21 22.8(9) . . . . ?
C39 C20 C19 C38 1.5(10) . . . . ?
C22 C21 C40 C25 -1.8(9) . . . . ?
C22 C21 C40 C39 177.8(6) . . . . ?
C40 C21 C22 C41 -0.1(9) . . . . ?
C38 N4 C26 C39 -1.0(9) . . . . ?
C38 C37 C18 C17 177.6(5) . . . . ?
C19 C20 C39 C26 -4.1(9) . . . . ?
C19 C20 C39 C40 178.7(6) . . . . ?
N1 C27 C28 C5 -178.6(5) . . . . ?
N1 C27 C28 C31 0.8(7) . . . . ?
N1 C1 C2 C3 -1.4(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_PLAT973_2                   
;
PROBLEM: Check Calcd Positive Resid. Density on Ir1 2.09 eA-3
RESPONSE: The quality of crystal is not good enouth
;
_vrf_PLAT342_2                   
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.00917 Ang.
RESPONSE: The quality of crystal is not good enouth
;

_vrf_PLAT971_2                   
;
PROBLEM: Check Calcd Resid. Dens. 0.96A From Ir1 2.34 eA-3
RESPONSE: The quality of crystal is not good enouth
;
_vrf_PLAT972_2                   
;
PROBLEM: Check Calcd Resid. Dens. 0.74A From Ir1 -2.43 eA-3
RESPONSE: The quality of crystal is not good enouth
;
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1578517'
_audit_update_record             
;
2018-04-17 deposited with the CCDC.
2018-05-02 downloaded from the CCDC.
;
_audit_creation_date             2018-04-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H28 Ir N4, F6 P, C H2 Cl2'
_chemical_formula_sum            'C41 H30 Cl2 F6 Ir N4 P'
_chemical_formula_weight         986.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C41 h28 N4 p1 ir1 f6'
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'
F F 0.0727 0.0534 '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'
Ir Ir -4.7710 6.5667 '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'

_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                   18.8332(3)
_cell_length_b                   37.4125(5)
_cell_length_c                   10.84780(14)
_cell_angle_alpha                90
_cell_angle_beta                 98.0557(13)
_cell_angle_gamma                90
_cell_volume                     7567.91(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13986
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.0230
_cell_measurement_theta_min      3.3390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.106
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prizm
_exptl_crystal_F_000             3872
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            29043
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.000
_diffrn_reflns_theta_min         3.347
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3829
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -36.00   29.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354   38.0000 -120.0000 65

#__ type_ start__ end____ width___ exp.time_
  2 omega    2.00   30.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354   38.0000    0.0000 28

#__ type_ start__ end____ width___ exp.time_
  3 omega  -82.00   17.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354   19.0000    0.0000 99

#__ type_ start__ end____ width___ exp.time_
  4 omega   84.00  127.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4354  178.0000   30.0000 43

#__ type_ start__ end____ width___ exp.time_
  5 omega   47.00   87.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000 -120.0000 40

#__ type_ start__ end____ width___ exp.time_
  6 omega   36.00   91.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000 -150.0000 55

#__ type_ start__ end____ width___ exp.time_
  7 omega   69.00   95.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega  106.00  141.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000  -60.0000 35

#__ type_ start__ end____ width___ exp.time_
  9 omega   91.00  154.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000  -30.0000 63

#__ type_ start__ end____ width___ exp.time_
 10 omega   57.00   88.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000  -60.0000 31

#__ type_ start__ end____ width___ exp.time_
 11 omega   53.00  105.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000  -90.0000 52

#__ type_ start__ end____ width___ exp.time_
 12 omega   53.00   94.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  120.0000 41

#__ type_ start__ end____ width___ exp.time_
 13 omega   65.00   91.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 14 omega   40.00   80.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000   30.0000 40

#__ type_ start__ end____ width___ exp.time_
 15 omega   97.00  150.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  125.0000  -90.0000 53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0816879000
_diffrn_orient_matrix_UB_12      -0.0008086000
_diffrn_orient_matrix_UB_13      -0.0406454000
_diffrn_orient_matrix_UB_21      -0.0050983000
_diffrn_orient_matrix_UB_22      0.0393632000
_diffrn_orient_matrix_UB_23      0.0395602000
_diffrn_orient_matrix_UB_31      0.0110698000
_diffrn_orient_matrix_UB_32      0.0120968000
_diffrn_orient_matrix_UB_33      -0.1317334000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11834
_reflns_number_total             14068
_reflns_odcompleteness_completeness 98.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         3.749
_refine_diff_density_min         -2.255
_refine_diff_density_rms         0.196
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     991
_refine_ls_number_reflns         14068
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0581
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0729P)²+69.0601P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1516
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl2-C41
 1.75 with sigma of 0.005
3. Rigid body (RIGU) restrains
 C6A, C5A, C7A, C8A, C31A, C30A
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
4.a Secondary CH2 refined with riding coordinates:
 C41A(H41A,H41B), C41(H41C,H41D)
4.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C28A(H28A), C28(H28), C8A(H8A), C9(H9), C1(H1), C26A(H26A),
 C9A(H9A), C16(H16), C18(H18), C1A(H1A), C11A(H11A), C8(H8), C27(H27), C13(H13),
  C22(H22), C21(H21), C16A(H16A), C6A(H6A), C21A(H21A), C26(H26), C14(H14),
 C19(H19), C7A(H7A), C27A(H27A), C4A(H4A), C3(H3), C23A(H23A), C12(H12), C4(H4),
  C24(H24), C7(H7), C20(H20), C5A(H5A), C2(H2), C19A(H19A), C12A(H12A),
 C18A(H18A), C15(H15), C15A(H15A), C10(H10), C5(H5), C2A(H2A), C10A(H10A),
 C3A(H3A), C22A(H22A), C23(H23), C24A(H24A), C11(H11), C6(H6), C20A(H20A),
 C13A(H13A), C14A(H14A), C17A(H17A)
4.c :
 C25A(H25A), C25(H25)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.89585(2) 0.34048(2) 0.28247(3) 0.01416(9) Uani 1 1 d . . . . .
Ir1A Ir 0.36237(2) 0.34321(2) 0.52784(3) 0.01434(9) Uani 1 1 d . . . . .
P1A P 0.03230(9) 0.42433(4) 0.91412(16) 0.0174(3) Uani 1 1 d . . . . .
P1 P 0.44434(13) 0.58580(6) 0.8733(2) 0.0334(5) Uani 1 1 d . . . . .
Cl2A Cl 0.37414(14) 0.45834(7) 0.7295(2) 0.0479(6) Uani 1 1 d . . . . .
Cl2 Cl 0.34788(13) 0.75525(7) 0.3958(3) 0.0500(6) Uani 1 1 d D . . . .
Cl1A Cl 0.31851(16) 0.47301(6) 0.9627(2) 0.0512(6) Uani 1 1 d . . . . .
Cl1 Cl 0.35070(16) 0.68516(8) 0.5180(4) 0.0729(9) Uani 1 1 d . . . . .
F3A F 0.0425(2) 0.42096(11) 1.0630(4) 0.0251(9) Uani 1 1 d . . . . .
C31A C 0.4345(4) 0.33026(16) 0.6764(6) 0.0157(10) Uani 1 1 d . U . . .
F5A F 0.1048(2) 0.44770(12) 0.9227(4) 0.0311(10) Uani 1 1 d . . . . .
F4A F -0.0139(2) 0.45977(11) 0.9213(4) 0.0286(10) Uani 1 1 d . . . . .
F1A F 0.0798(2) 0.38856(11) 0.9081(4) 0.0260(9) Uani 1 1 d . . . . .
F4 F 0.5172(3) 0.60379(13) 0.8469(5) 0.0383(11) Uani 1 1 d . . . . .
F6A F 0.0229(2) 0.42717(12) 0.7657(4) 0.0273(9) Uani 1 1 d . . . . .
F2A F -0.0390(2) 0.40040(11) 0.9057(4) 0.0259(9) Uani 1 1 d . . . . .
F3 F 0.4719(3) 0.58665(15) 1.0199(5) 0.0479(14) Uani 1 1 d . . . . .
F6 F 0.4095(3) 0.62482(15) 0.8814(5) 0.0440(13) Uani 1 1 d . . . . .
N4A N 0.4084(3) 0.39368(14) 0.4930(6) 0.0167(11) Uani 1 1 d . . . . .
C31 C 0.9733(4) 0.33226(17) 0.4274(6) 0.0175(14) Uani 1 1 d . . . . .
N4 N 0.9245(3) 0.39438(13) 0.2468(5) 0.0147(11) Uani 1 1 d . . . . .
F1 F 0.4172(3) 0.58455(17) 0.7281(5) 0.0506(14) Uani 1 1 d . . . . .
F2 F 0.3718(3) 0.56705(17) 0.9025(6) 0.0542(16) Uani 1 1 d . . . . .
N1A N 0.3113(3) 0.36444(15) 0.6688(6) 0.0186(12) Uani 1 1 d . . . . .
C30 C 0.9568(4) 0.34571(17) 0.5420(7) 0.0220(15) Uani 1 1 d . . . . .
C34 C 0.8626(3) 0.28936(17) 0.3038(6) 0.0163(13) Uani 1 1 d . . . . .
F5 F 0.4802(4) 0.54683(14) 0.8649(6) 0.0502(14) Uani 1 1 d . . . . .
C17 C 0.7653(4) 0.33496(18) 0.0765(7) 0.0194(14) Uani 1 1 d . . . . .
H17 H 0.761629 0.311891 0.106955 0.023 Uiso 1 1 calc R . . . .
C34A C 0.3186(3) 0.29434(17) 0.5412(6) 0.0151(13) Uani 1 1 d . . . . .
N1 N 0.8450(3) 0.36134(14) 0.4237(6) 0.0191(12) Uani 1 1 d . . . . .
N2A N 0.4128(3) 0.31628(15) 0.3981(6) 0.0177(12) Uani 1 1 d . . . . .
C36A C 0.3759(4) 0.41210(18) 0.3915(7) 0.0187(14) Uani 1 1 d . . . . .
C30A C 0.4163(4) 0.34187(16) 0.7928(7) 0.0171(11) Uani 1 1 d . U . . .
C29A C 0.3459(4) 0.35995(17) 0.7858(6) 0.0168(13) Uani 1 1 d . . . . .
C28A C 0.4707(4) 0.40650(17) 0.5538(6) 0.0180(14) Uani 1 1 d . . . . .
H28A H 0.493002 0.393906 0.622393 0.022 Uiso 1 1 calc R . . . .
C28 C 0.9761(4) 0.41271(18) 0.3175(7) 0.0192(14) Uani 1 1 d . . . . .
H28 H 1.006477 0.400329 0.377833 0.023 Uiso 1 1 calc R . . . .
C8A C 0.5015(4) 0.31398(18) 0.6769(7) 0.0202(11) Uani 1 1 d . U . . .
H8A H 0.516017 0.306996 0.601996 0.024 Uiso 1 1 calc R . . . .
C9 C 0.9919(4) 0.33190(18) 0.0830(7) 0.0193(14) Uani 1 1 d . . . . .
H9 H 0.996833 0.356598 0.088735 0.023 Uiso 1 1 calc R . . . .
C1 C 0.7791(4) 0.37511(18) 0.4059(7) 0.0235(15) Uani 1 1 d . . . . .
H1 H 0.752890 0.374725 0.326535 0.028 Uiso 1 1 calc R . . . .
C26A C 0.6423(4) 0.46018(18) 0.7927(7) 0.0222(15) Uani 1 1 d . . . . .
H26A H 0.648131 0.458198 0.878996 0.027 Uiso 1 1 calc R . . . .
C32 C 0.9404(4) 0.27886(18) 0.1451(7) 0.0204(15) Uani 1 1 d . . . . .
C9A C 0.4587(4) 0.33146(19) 0.3291(7) 0.0211(14) Uani 1 1 d . . . . .
H9A H 0.471503 0.355299 0.342625 0.025 Uiso 1 1 calc R . . . .
C29 C 0.8845(4) 0.36149(18) 0.5382(7) 0.0206(14) Uani 1 1 d . . . . .
C33A C 0.3415(4) 0.26852(19) 0.4600(7) 0.0210(15) Uani 1 1 d . . . . .
C16 C 0.8180(4) 0.27708(18) 0.3844(7) 0.0207(15) Uani 1 1 d . . . . .
H16 H 0.799567 0.293115 0.437238 0.025 Uiso 1 1 calc R . . . .
C33 C 0.8920(4) 0.26440(18) 0.2267(7) 0.0196(14) Uani 1 1 d . . . . .
C18 C 0.7171(4) 0.34583(19) -0.0238(8) 0.0255(16) Uani 1 1 d . . . . .
H18 H 0.681853 0.330226 -0.060534 0.031 Uiso 1 1 calc R . . . .
C35A C 0.3073(4) 0.3965(2) 0.3317(7) 0.0228(15) Uani 1 1 d . . . . .
C1A C 0.2466(4) 0.37981(19) 0.6499(7) 0.0211(15) Uani 1 1 d . . . . .
H1A H 0.223430 0.382734 0.569028 0.025 Uiso 1 1 calc R . . . .
C32A C 0.3929(4) 0.28129(18) 0.3785(7) 0.0199(14) Uani 1 1 d . . . . .
C11A C 0.4678(4) 0.2768(2) 0.2178(7) 0.0249(16) Uani 1 1 d . . . . .
H11A H 0.486187 0.263778 0.156648 0.030 Uiso 1 1 calc R . . . .
C8 C 1.0412(4) 0.31765(18) 0.4263(7) 0.0210(15) Uani 1 1 d . . . . .
H8 H 1.054116 0.309223 0.351925 0.025 Uiso 1 1 calc R . . . .
C37 C 0.9867(4) 0.44933(18) 0.3055(7) 0.0201(14) Uani 1 1 d . . . . .
C36 C 0.8802(4) 0.41178(18) 0.1571(7) 0.0177(14) Uani 1 1 d . . . . .
C27 C 1.0662(4) 0.45482(19) 0.5105(8) 0.0268(16) Uani 1 1 d . . . . .
H27 H 1.046434 0.433917 0.537157 0.032 Uiso 1 1 calc R . . . .
C13 C 0.8744(4) 0.22817(19) 0.2315(7) 0.0244(16) Uani 1 1 d . . . . .
H13 H 0.893153 0.212000 0.179550 0.029 Uiso 1 1 calc R . . . .
C22 C 0.9420(4) 0.46685(18) 0.2110(7) 0.0205(14) Uani 1 1 d . . . . .
H22 H 0.947620 0.491208 0.198411 0.025 Uiso 1 1 calc R . . . .
C21 C 0.8896(4) 0.44818(18) 0.1365(7) 0.0192(14) Uani 1 1 d . . . . .
H21 H 0.860479 0.459795 0.072470 0.023 Uiso 1 1 calc R . . . .
C37A C 0.5032(4) 0.43753(18) 0.5190(7) 0.0197(14) Uani 1 1 d . . . . .
C16A C 0.2715(4) 0.28309(19) 0.6210(7) 0.0225(15) Uani 1 1 d . . . . .
H16A H 0.256598 0.299236 0.677358 0.027 Uiso 1 1 calc R . . . .
C6A C 0.5265(4) 0.3185(2) 0.8999(7) 0.0254(13) Uani 1 1 d . U . . .
H6A H 0.556348 0.313555 0.973805 0.030 Uiso 1 1 calc R . . . .
C38 C 1.0426(4) 0.46809(18) 0.3902(7) 0.0204(14) Uani 1 1 d . . . . .
C21A C 0.4072(4) 0.44231(19) 0.3484(7) 0.0214(15) Uani 1 1 d . . . . .
H21A H 0.385345 0.454127 0.277671 0.026 Uiso 1 1 calc R . . . .
C26 C 1.1187(4) 0.47266(19) 0.5892(7) 0.0260(16) Uani 1 1 d . . . . .
H26 H 1.134384 0.463392 0.667853 0.031 Uiso 1 1 calc R . . . .
C14 C 0.8293(4) 0.21616(19) 0.3126(8) 0.0274(17) Uani 1 1 d . . . . .
H14 H 0.818597 0.191955 0.316647 0.033 Uiso 1 1 calc R . . . .
C19 C 0.7215(4) 0.3801(2) -0.0693(7) 0.0250(16) Uani 1 1 d . . . . .
H19 H 0.688908 0.388268 -0.135706 0.030 Uiso 1 1 calc R . . . .
C7A C 0.5463(4) 0.30819(19) 0.7872(7) 0.0211(12) Uani 1 1 d . U . . .
H7A H 0.590441 0.297185 0.785625 0.025 Uiso 1 1 calc R . . . .
C27A C 0.5807(4) 0.44719(18) 0.7235(7) 0.0205(14) Uani 1 1 d . . . . .
H27A H 0.545845 0.436276 0.763448 0.025 Uiso 1 1 calc R . . . .
C4A C 0.3150(4) 0.3720(2) 0.8874(7) 0.0238(15) Uani 1 1 d . . . . .
H4A H 0.339157 0.369512 0.967798 0.029 Uiso 1 1 calc R . . . .
C3 C 0.7887(5) 0.3908(2) 0.6207(9) 0.0346(19) Uani 1 1 d . . . . .
H3 H 0.769776 0.401061 0.687135 0.041 Uiso 1 1 calc R . . . .
C23A C 0.6234(4) 0.46652(18) 0.5344(7) 0.0210(14) Uani 1 1 d . . . . .
H23A H 0.617020 0.468902 0.448191 0.025 Uiso 1 1 calc R . . . .
C39 C 1.1485(4) 0.5044(2) 0.5520(8) 0.0250(16) Uani 1 1 d . . . . .
C12 C 0.9759(4) 0.25933(18) 0.0642(7) 0.0227(15) Uani 1 1 d . . . . .
H12 H 0.969831 0.234680 0.058560 0.027 Uiso 1 1 calc R . . . .
C4 C 0.8561(5) 0.37642(19) 0.6376(7) 0.0276(17) Uani 1 1 d . . . . .
H4 H 0.883021 0.376630 0.716279 0.033 Uiso 1 1 calc R . . . .
C24 C 1.1235(4) 0.51785(19) 0.4356(8) 0.0250(16) Uani 1 1 d . . . . .
H24 H 1.142133 0.539240 0.410366 0.030 Uiso 1 1 calc R . . . .
C7 C 1.0900(4) 0.3155(2) 0.5345(8) 0.0297(18) Uani 1 1 d . . . . .
H7 H 1.134808 0.305320 0.531693 0.036 Uiso 1 1 calc R . . . .
C20 C 0.7762(4) 0.4022(2) -0.0126(7) 0.0239(15) Uani 1 1 d . . . . .
H20 H 0.781321 0.425131 -0.042876 0.029 Uiso 1 1 calc R . . . .
C5A C 0.4632(4) 0.33586(19) 0.9024(7) 0.0207(12) Uani 1 1 d . U . . .
H5A H 0.451085 0.343822 0.977904 0.025 Uiso 1 1 calc R . . . .
C2 C 0.7490(5) 0.3899(2) 0.5026(8) 0.0325(18) Uani 1 1 d . . . . .
H2 H 0.702734 0.399136 0.489214 0.039 Uiso 1 1 calc R . . . .
C19A C 0.1978(4) 0.3984(3) 0.1911(8) 0.038(2) Uani 1 1 d . . . . .
H19A H 0.166468 0.410132 0.130499 0.045 Uiso 1 1 calc R . . . .
C12A C 0.4206(4) 0.26124(19) 0.2894(7) 0.0213(15) Uani 1 1 d . . . . .
H12A H 0.407702 0.237364 0.277504 0.026 Uiso 1 1 calc R . . . .
C18A C 0.1805(4) 0.3653(3) 0.2342(8) 0.0351(19) Uani 1 1 d . . . . .
H18A H 0.137926 0.354072 0.201273 0.042 Uiso 1 1 calc R . . . .
C15 C 0.7998(4) 0.24057(19) 0.3886(8) 0.0279(17) Uani 1 1 d . . . . .
H15 H 0.768328 0.232788 0.441792 0.033 Uiso 1 1 calc R . . . .
C15A C 0.2458(4) 0.2477(2) 0.6182(8) 0.0256(16) Uani 1 1 d . . . . .
H15A H 0.212857 0.240919 0.670268 0.031 Uiso 1 1 calc R . . . .
C10 C 1.0280(4) 0.31337(19) 0.0015(7) 0.0225(15) Uani 1 1 d . . . . .
H10 H 1.057302 0.325497 -0.046748 0.027 Uiso 1 1 calc R . . . .
C5 C 1.0048(4) 0.34363(19) 0.6522(8) 0.0263(17) Uani 1 1 d . . . . .
H5 H 0.992094 0.352209 0.726496 0.032 Uiso 1 1 calc R . . . .
C39A C 0.6959(4) 0.47620(18) 0.7356(7) 0.0216(15) Uani 1 1 d . . . . .
C2A C 0.2138(4) 0.3914(2) 0.7483(8) 0.0267(16) Uani 1 1 d . . . . .
H2A H 0.168498 0.401686 0.734405 0.032 Uiso 1 1 calc R . . . .
C10A C 0.4870(4) 0.3126(2) 0.2396(7) 0.0240(15) Uani 1 1 d . . . . .
H10A H 0.518860 0.323477 0.193285 0.029 Uiso 1 1 calc R . . . .
C3A C 0.2489(4) 0.3875(2) 0.8675(8) 0.0281(17) Uani 1 1 d . . . . .
H3A H 0.227495 0.395418 0.934643 0.034 Uiso 1 1 calc R . . . .
C22A C 0.4712(4) 0.45464(18) 0.4120(7) 0.0211(15) Uani 1 1 d . . . . .
H22A H 0.493095 0.474604 0.382701 0.025 Uiso 1 1 calc R . . . .
C23 C 1.0717(4) 0.5003(2) 0.3557(7) 0.0257(16) Uani 1 1 d . . . . .
H23 H 1.055812 0.509979 0.277817 0.031 Uiso 1 1 calc R . . . .
C38A C 0.5701(4) 0.45032(17) 0.5923(7) 0.0201(14) Uani 1 1 d . . . . .
C24A C 0.6859(4) 0.47914(18) 0.6041(7) 0.0206(14) Uani 1 1 d . . . . .
H24A H 0.721324 0.489562 0.564220 0.025 Uiso 1 1 calc R . . . .
C11 C 1.0205(4) 0.2766(2) -0.0086(8) 0.0276(17) Uani 1 1 d . . . . .
H11 H 1.044916 0.263713 -0.062833 0.033 Uiso 1 1 calc R . . . .
C40 C 1.2044(4) 0.52248(19) 0.6353(7) 0.0241(16) Uani 1 1 d . . . . .
C6 C 1.0725(5) 0.3284(2) 0.6488(7) 0.0288(17) Uani 1 1 d . . . . .
H6 H 1.105484 0.326800 0.720932 0.035 Uiso 1 1 calc R . . . .
C40A C 0.7609(4) 0.48948(19) 0.8075(7) 0.0236(15) Uani 1 1 d . . . . .
C20A C 0.2622(4) 0.4140(2) 0.2391(7) 0.0299(18) Uani 1 1 d . . . . .
H20A H 0.275230 0.435983 0.209409 0.036 Uiso 1 1 calc R . . . .
C13A C 0.3169(4) 0.23321(19) 0.4583(7) 0.0234(15) Uani 1 1 d . . . . .
H13A H 0.332401 0.216731 0.403659 0.028 Uiso 1 1 calc R . . . .
C14A C 0.2694(4) 0.2229(2) 0.5383(9) 0.0325(19) Uani 1 1 d . . . . .
H14A H 0.253419 0.199340 0.538332 0.039 Uiso 1 1 calc R . . . .
C25A C 0.8137(5) 0.5008(2) 0.8635(8) 0.0335(19) Uani 1 1 d . . . . .
H25A H 0.855666 0.509725 0.908041 0.040 Uiso 1 1 calc R . . . .
C25 C 1.2500(5) 0.5361(2) 0.6993(8) 0.0316(18) Uani 1 1 d . . . . .
H25 H 1.287039 0.547111 0.751271 0.038 Uiso 1 1 calc R . . . .
C41A C 0.3950(6) 0.4693(3) 0.8891(10) 0.050(3) Uani 1 1 d . . . . .
H41A H 0.426179 0.451040 0.930555 0.060 Uiso 1 1 calc R . . . .
H41B H 0.420886 0.491803 0.896911 0.060 Uiso 1 1 calc R . . . .
C41 C 0.3739(6) 0.7303(3) 0.5327(7) 0.056(3) Uani 1 1 d D . . . .
H41C H 0.425470 0.732212 0.555310 0.068 Uiso 1 1 calc R . . . .
H41D H 0.351630 0.740587 0.599899 0.068 Uiso 1 1 calc R . . . .
N3 N 0.8171(3) 0.35634(14) 0.1318(5) 0.0155(11) Uani 1 1 d . . . . .
N2 N 0.9497(3) 0.31503(14) 0.1544(5) 0.0148(11) Uani 1 1 d . . . . .
N3A N 0.2891(3) 0.36442(16) 0.3762(5) 0.0201(12) Uani 1 1 d . . . . .
C35 C 0.8226(4) 0.39010(18) 0.0877(7) 0.0190(14) Uani 1 1 d . . . . .
C17A C 0.2275(4) 0.3488(2) 0.3275(7) 0.0276(17) Uani 1 1 d . . . . .
H17A H 0.215842 0.326539 0.356771 0.033 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C31 2.012(7) . ?
Ir1 N4 2.137(5) . ?
Ir1 C34 2.036(6) . ?
Ir1 N1 2.070(6) . ?
Ir1 N3 2.131(5) . ?
Ir1 N2 2.064(6) . ?
Ir1A C31A 2.016(6) . ?
Ir1A N4A 2.134(5) . ?
Ir1A N1A 2.075(6) . ?
Ir1A C34A 2.019(6) . ?
Ir1A N2A 2.067(6) . ?
Ir1A N3A 2.146(5) . ?
P1A F3A 1.605(4) . ?
P1A F5A 1.613(5) . ?
P1A F4A 1.594(4) . ?
P1A F1A 1.616(4) . ?
P1A F6A 1.598(4) . ?
P1A F2A 1.606(4) . ?
P1 F4 1.590(5) . ?
P1 F3 1.603(6) . ?
P1 F6 1.608(6) . ?
P1 F1 1.587(6) . ?
P1 F2 1.606(6) . ?
P1 F5 1.615(6) . ?
Cl2A C41A 1.768(11) . ?
Cl2 C41 1.764(5) . ?
Cl1A C41A 1.748(11) . ?
Cl1 C41 1.746(11) . ?
C31A C30A 1.422(10) . ?
C31A C8A 1.401(10) . ?
N4A C36A 1.368(9) . ?
N4A C28A 1.351(9) . ?
C31 C30 1.415(11) . ?
C31 C8 1.393(10) . ?
N4 C28 1.339(9) . ?
N4 C36 1.356(9) . ?
N1A C29A 1.354(9) . ?
N1A C1A 1.337(9) . ?
C30 C29 1.481(11) . ?
C30 C5 1.396(11) . ?
C34 C16 1.373(10) . ?
C34 C33 1.417(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.377(11) . ?
C17 N3 1.338(9) . ?
C34A C33A 1.414(10) . ?
C34A C16A 1.390(10) . ?
N1 C1 1.333(9) . ?
N1 C29 1.355(10) . ?
N2A C9A 1.345(10) . ?
N2A C32A 1.370(9) . ?
C36A C35A 1.482(10) . ?
C36A C21A 1.385(10) . ?
C30A C29A 1.480(10) . ?
C30A C5A 1.396(10) . ?
C29A C4A 1.391(10) . ?
C28A H28A 0.9300 . ?
C28A C37A 1.389(10) . ?
C28 H28 0.9300 . ?
C28 C37 1.393(9) . ?
C8A H8A 0.9300 . ?
C8A C7A 1.382(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.376(11) . ?
C9 N2 1.342(9) . ?
C1 H1 0.9300 . ?
C1 C2 1.377(11) . ?
C26A H26A 0.9300 . ?
C26A C27A 1.379(10) . ?
C26A C39A 1.392(11) . ?
C32 C33 1.460(10) . ?
C32 C12 1.384(11) . ?
C32 N2 1.367(8) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.368(11) . ?
C29 C4 1.386(11) . ?
C33A C32A 1.478(11) . ?
C33A C13A 1.399(10) . ?
C16 H16 0.9300 . ?
C16 C15 1.411(10) . ?
C33 C13 1.399(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.381(11) . ?
C35A C20A 1.384(10) . ?
C35A N3A 1.357(10) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.376(11) . ?
C32A C12A 1.382(11) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.388(11) . ?
C11A C10A 1.395(11) . ?
C8 H8 0.9300 . ?
C8 C7 1.387(10) . ?
C37 C22 1.395(10) . ?
C37 C38 1.475(10) . ?
C36 C21 1.395(9) . ?
C36 C35 1.475(9) . ?
C27 H27 0.9300 . ?
C27 C38 1.408(11) . ?
C27 C26 1.384(11) . ?
C13 H13 0.9300 . ?
C13 C14 1.381(11) . ?
C22 H22 0.9300 . ?
C22 C21 1.375(10) . ?
C21 H21 0.9300 . ?
C37A C22A 1.387(10) . ?
C37A C38A 1.472(10) . ?
C16A H16A 0.9300 . ?
C16A C15A 1.410(10) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.382(11) . ?
C6A C5A 1.362(11) . ?
C38 C23 1.395(10) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.382(10) . ?
C26 H26 0.9300 . ?
C26 C39 1.397(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.396(11) . ?
C19 H19 0.9300 . ?
C19 C20 1.393(10) . ?
C7A H7A 0.9300 . ?
C27A H27A 0.9300 . ?
C27A C38A 1.414(10) . ?
C4A H4A 0.9300 . ?
C4A C3A 1.363(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.366(12) . ?
C3 C2 1.390(13) . ?
C23A H23A 0.9300 . ?
C23A C38A 1.396(11) . ?
C23A C24A 1.390(10) . ?
C39 C24 1.378(11) . ?
C39 C40 1.455(10) . ?
C12 H12 0.9300 . ?
C12 C11 1.391(11) . ?
C4 H4 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.379(10) . ?
C7 H7 0.9300 . ?
C7 C6 1.412(12) . ?
C20 H20 0.9300 . ?
C20 C35 1.372(10) . ?
C5A H5A 0.9300 . ?
C2 H2 0.9300 . ?
C19A H19A 0.9300 . ?
C19A C18A 1.380(13) . ?
C19A C20A 1.379(12) . ?
C12A H12A 0.9300 . ?
C18A H18A 0.9300 . ?
C18A C17A 1.391(11) . ?
C15 H15 0.9300 . ?
C15A H15A 0.9300 . ?
C15A C14A 1.385(12) . ?
C10 H10 0.9300 . ?
C10 C11 1.386(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.402(12) . ?
C39A C24A 1.417(10) . ?
C39A C40A 1.444(10) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.374(11) . ?
C10A H10A 0.9300 . ?
C3A H3A 0.9300 . ?
C22A H22A 0.9300 . ?
C23 H23 0.9300 . ?
C24A H24A 0.9300 . ?
C11 H11 0.9300 . ?
C40 C25 1.145(12) . ?
C6 H6 0.9300 . ?
C40A C25A 1.169(12) . ?
C20A H20A 0.9300 . ?
C13A H13A 0.9300 . ?
C13A C14A 1.386(12) . ?
C14A H14A 0.9300 . ?
C25A H25A 0.9300 . ?
C25 H25 0.9300 . ?
C41A H41A 0.9700 . ?
C41A H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C41 H41D 0.9700 . ?
N3 C35 1.360(9) . ?
N3A C17A 1.339(9) . ?
C17A H17A 0.9300 . ?

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
C31 Ir1 N4 96.4(2) . . ?
C31 Ir1 C34 88.2(3) . . ?
C31 Ir1 N1 80.7(3) . . ?
C31 Ir1 N3 172.6(2) . . ?
C31 Ir1 N2 94.9(3) . . ?
C34 Ir1 N4 175.3(2) . . ?
C34 Ir1 N1 95.1(2) . . ?
C34 Ir1 N3 99.0(2) . . ?
C34 Ir1 N2 80.3(2) . . ?
N1 Ir1 N4 86.2(2) . . ?
N1 Ir1 N3 96.8(2) . . ?
N3 Ir1 N4 76.4(2) . . ?
N2 Ir1 N4 98.8(2) . . ?
N2 Ir1 N1 173.8(2) . . ?
N2 Ir1 N3 88.1(2) . . ?
C31A Ir1A N4A 96.3(2) . . ?
C31A Ir1A N1A 80.4(3) . . ?
C31A Ir1A C34A 87.7(3) . . ?
C31A Ir1A N2A 96.0(3) . . ?
C31A Ir1A N3A 172.2(2) . . ?
N4A Ir1A N3A 76.7(2) . . ?
N1A Ir1A N4A 91.9(2) . . ?
N1A Ir1A N3A 96.2(2) . . ?
C34A Ir1A N4A 173.9(2) . . ?
C34A Ir1A N1A 93.3(3) . . ?
C34A Ir1A N2A 80.7(3) . . ?
C34A Ir1A N3A 99.5(2) . . ?
N2A Ir1A N4A 94.2(2) . . ?
N2A Ir1A N1A 173.2(2) . . ?
N2A Ir1A N3A 88.0(2) . . ?
F3A P1A F5A 90.2(2) . . ?
F3A P1A F1A 89.3(2) . . ?
F3A P1A F2A 89.7(2) . . ?
F5A P1A F1A 89.0(2) . . ?
F4A P1A F3A 90.3(2) . . ?
F4A P1A F5A 90.5(3) . . ?
F4A P1A F1A 179.3(3) . . ?
F4A P1A F6A 90.5(2) . . ?
F4A P1A F2A 90.5(2) . . ?
F6A P1A F3A 179.2(3) . . ?
F6A P1A F5A 89.8(3) . . ?
F6A P1A F1A 89.9(2) . . ?
F6A P1A F2A 90.3(2) . . ?
F2A P1A F5A 178.9(3) . . ?
F2A P1A F1A 90.0(2) . . ?
F4 P1 F3 90.2(3) . . ?
F4 P1 F6 89.7(3) . . ?
F4 P1 F2 178.6(4) . . ?
F4 P1 F5 89.6(3) . . ?
F3 P1 F6 90.3(3) . . ?
F3 P1 F2 88.8(3) . . ?
F3 P1 F5 89.7(3) . . ?
F6 P1 F5 179.3(3) . . ?
F1 P1 F4 90.0(3) . . ?
F1 P1 F3 179.4(4) . . ?
F1 P1 F6 90.2(3) . . ?
F1 P1 F2 91.1(3) . . ?
F1 P1 F5 89.8(3) . . ?
F2 P1 F6 91.2(3) . . ?
F2 P1 F5 89.5(3) . . ?
C30A C31A Ir1A 114.7(5) . . ?
C8A C31A Ir1A 127.8(5) . . ?
C8A C31A C30A 117.3(6) . . ?
C36A N4A Ir1A 116.2(4) . . ?
C28A N4A Ir1A 125.1(4) . . ?
C28A N4A C36A 118.3(6) . . ?
C30 C31 Ir1 114.1(5) . . ?
C8 C31 Ir1 128.3(5) . . ?
C8 C31 C30 117.4(6) . . ?
C28 N4 Ir1 124.1(4) . . ?
C28 N4 C36 119.3(6) . . ?
C36 N4 Ir1 115.9(4) . . ?
C29A N1A Ir1A 115.5(5) . . ?
C1A N1A Ir1A 123.9(5) . . ?
C1A N1A C29A 120.4(6) . . ?
C31 C30 C29 115.6(6) . . ?
C5 C30 C31 122.5(7) . . ?
C5 C30 C29 121.9(7) . . ?
C16 C34 Ir1 127.7(5) . . ?
C16 C34 C33 118.7(6) . . ?
C33 C34 Ir1 113.6(5) . . ?
C18 C17 H17 118.8 . . ?
N3 C17 H17 118.8 . . ?
N3 C17 C18 122.5(7) . . ?
C33A C34A Ir1A 114.3(5) . . ?
C16A C34A Ir1A 128.4(5) . . ?
C16A C34A C33A 117.3(6) . . ?
C1 N1 Ir1 123.8(5) . . ?
C1 N1 C29 120.7(6) . . ?
C29 N1 Ir1 115.4(5) . . ?
C9A N2A Ir1A 124.4(5) . . ?
C9A N2A C32A 120.0(6) . . ?
C32A N2A Ir1A 115.4(5) . . ?
N4A C36A C35A 114.7(6) . . ?
N4A C36A C21A 121.3(6) . . ?
C21A C36A C35A 123.9(6) . . ?
C31A C30A C29A 114.8(6) . . ?
C5A C30A C31A 120.3(7) . . ?
C5A C30A C29A 124.9(7) . . ?
N1A C29A C30A 114.5(6) . . ?
N1A C29A C4A 120.1(6) . . ?
C4A C29A C30A 125.3(6) . . ?
N4A C28A H28A 118.3 . . ?
N4A C28A C37A 123.4(6) . . ?
C37A C28A H28A 118.3 . . ?
N4 C28 H28 118.3 . . ?
N4 C28 C37 123.5(7) . . ?
C37 C28 H28 118.3 . . ?
C31A C8A H8A 119.6 . . ?
C7A C8A C31A 120.8(7) . . ?
C7A C8A H8A 119.6 . . ?
C10 C9 H9 119.3 . . ?
N2 C9 H9 119.3 . . ?
N2 C9 C10 121.3(6) . . ?
N1 C1 H1 119.4 . . ?
N1 C1 C2 121.3(7) . . ?
C2 C1 H1 119.4 . . ?
C27A C26A H26A 119.4 . . ?
C27A C26A C39A 121.1(7) . . ?
C39A C26A H26A 119.4 . . ?
C12 C32 C33 125.9(6) . . ?
N2 C32 C33 114.0(6) . . ?
N2 C32 C12 120.1(7) . . ?
N2A C9A H9A 119.3 . . ?
N2A C9A C10A 121.4(7) . . ?
C10A C9A H9A 119.3 . . ?
N1 C29 C30 114.1(6) . . ?
N1 C29 C4 119.5(7) . . ?
C4 C29 C30 126.4(7) . . ?
C34A C33A C32A 115.7(6) . . ?
C13A C33A C34A 121.6(7) . . ?
C13A C33A C32A 122.7(7) . . ?
C34 C16 H16 119.4 . . ?
C34 C16 C15 121.2(7) . . ?
C15 C16 H16 119.4 . . ?
C34 C33 C32 116.3(6) . . ?
C13 C33 C34 120.1(7) . . ?
C13 C33 C32 123.6(7) . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.4(7) . . ?
C19 C18 H18 120.3 . . ?
C20A C35A C36A 122.8(7) . . ?
N3A C35A C36A 116.2(6) . . ?
N3A C35A C20A 121.0(7) . . ?
N1A C1A H1A 119.5 . . ?
N1A C1A C2A 121.0(7) . . ?
C2A C1A H1A 119.5 . . ?
N2A C32A C33A 113.9(6) . . ?
N2A C32A C12A 120.3(7) . . ?
C12A C32A C33A 125.8(7) . . ?
C12A C11A H11A 120.7 . . ?
C12A C11A C10A 118.6(7) . . ?
C10A C11A H11A 120.7 . . ?
C31 C8 H8 119.5 . . ?
C7 C8 C31 121.1(8) . . ?
C7 C8 H8 119.5 . . ?
C28 C37 C22 116.8(7) . . ?
C28 C37 C38 120.6(6) . . ?
C22 C37 C38 122.6(6) . . ?
N4 C36 C21 120.3(6) . . ?
N4 C36 C35 115.9(6) . . ?
C21 C36 C35 123.7(6) . . ?
C38 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C38 120.5(7) . . ?
C33 C13 H13 119.7 . . ?
C14 C13 C33 120.6(7) . . ?
C14 C13 H13 119.7 . . ?
C37 C22 H22 119.9 . . ?
C21 C22 C37 120.2(6) . . ?
C21 C22 H22 119.9 . . ?
C36 C21 H21 120.1 . . ?
C22 C21 C36 119.8(6) . . ?
C22 C21 H21 120.1 . . ?
C28A C37A C38A 120.1(6) . . ?
C22A C37A C28A 117.2(7) . . ?
C22A C37A C38A 122.7(6) . . ?
C34A C16A H16A 119.4 . . ?
C34A C16A C15A 121.2(7) . . ?
C15A C16A H16A 119.4 . . ?
C7A C6A H6A 120.2 . . ?
C5A C6A H6A 120.2 . . ?
C5A C6A C7A 119.7(7) . . ?
C27 C38 C37 121.0(6) . . ?
C23 C38 C37 121.1(7) . . ?
C23 C38 C27 117.9(7) . . ?
C36A C21A H21A 120.5 . . ?
C22A C21A C36A 119.1(7) . . ?
C22A C21A H21A 120.5 . . ?
C27 C26 H26 119.6 . . ?
C27 C26 C39 120.8(7) . . ?
C39 C26 H26 119.6 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.6(7) . . ?
C15 C14 H14 120.2 . . ?
C18 C19 H19 121.0 . . ?
C18 C19 C20 118.0(7) . . ?
C20 C19 H19 121.0 . . ?
C8A C7A C6A 121.0(7) . . ?
C8A C7A H7A 119.5 . . ?
C6A C7A H7A 119.5 . . ?
C26A C27A H27A 119.7 . . ?
C26A C27A C38A 120.6(7) . . ?
C38A C27A H27A 119.7 . . ?
C29A C4A H4A 120.4 . . ?
C3A C4A C29A 119.1(7) . . ?
C3A C4A H4A 120.4 . . ?
C4 C3 H3 120.6 . . ?
C4 C3 C2 118.9(8) . . ?
C2 C3 H3 120.6 . . ?
C38A C23A H23A 119.6 . . ?
C24A C23A H23A 119.6 . . ?
C24A C23A C38A 120.7(7) . . ?
C26 C39 C40 120.0(7) . . ?
C24 C39 C26 118.4(7) . . ?
C24 C39 C40 121.6(7) . . ?
C32 C12 H12 120.0 . . ?
C32 C12 C11 119.9(6) . . ?
C11 C12 H12 120.0 . . ?
C29 C4 H4 119.8 . . ?
C3 C4 C29 120.5(8) . . ?
C3 C4 H4 119.8 . . ?
C39 C24 H24 119.3 . . ?
C39 C24 C23 121.5(7) . . ?
C23 C24 H24 119.3 . . ?
C8 C7 H7 119.5 . . ?
C8 C7 C6 121.0(8) . . ?
C6 C7 H7 119.5 . . ?
C19 C20 H20 119.9 . . ?
C35 C20 C19 120.3(7) . . ?
C35 C20 H20 119.9 . . ?
C30A C5A H5A 119.6 . . ?
C6A C5A C30A 120.8(7) . . ?
C6A C5A H5A 119.6 . . ?
C1 C2 C3 119.2(8) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C18A C19A H19A 120.4 . . ?
C20A C19A H19A 120.4 . . ?
C20A C19A C18A 119.2(7) . . ?
C32A C12A C11A 119.8(7) . . ?
C32A C12A H12A 120.1 . . ?
C11A C12A H12A 120.1 . . ?
C19A C18A H18A 120.5 . . ?
C19A C18A C17A 119.1(8) . . ?
C17A C18A H18A 120.5 . . ?
C16 C15 H15 120.1 . . ?
C14 C15 C16 119.7(7) . . ?
C14 C15 H15 120.1 . . ?
C16A C15A H15A 119.9 . . ?
C14A C15A C16A 120.3(7) . . ?
C14A C15A H15A 119.9 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.8(7) . . ?
C11 C10 H10 120.1 . . ?
C30 C5 H5 120.6 . . ?
C30 C5 C6 118.8(8) . . ?
C6 C5 H5 120.6 . . ?
C26A C39A C24A 118.6(7) . . ?
C26A C39A C40A 121.3(7) . . ?
C24A C39A C40A 120.0(7) . . ?
C1A C2A H2A 120.4 . . ?
C3A C2A C1A 119.2(7) . . ?
C3A C2A H2A 120.4 . . ?
C9A C10A C11A 119.8(7) . . ?
C9A C10A H10A 120.1 . . ?
C11A C10A H10A 120.1 . . ?
C4A C3A C2A 120.2(8) . . ?
C4A C3A H3A 119.9 . . ?
C2A C3A H3A 119.9 . . ?
C37A C22A H22A 119.7 . . ?
C21A C22A C37A 120.6(7) . . ?
C21A C22A H22A 119.7 . . ?
C38 C23 H23 119.6 . . ?
C24 C23 C38 120.9(7) . . ?
C24 C23 H23 119.6 . . ?
C27A C38A C37A 120.4(7) . . ?
C23A C38A C37A 120.9(7) . . ?
C23A C38A C27A 118.7(7) . . ?
C23A C24A C39A 120.3(7) . . ?
C23A C24A H24A 119.9 . . ?
C39A C24A H24A 119.9 . . ?
C12 C11 H11 120.7 . . ?
C10 C11 C12 118.6(7) . . ?
C10 C11 H11 120.7 . . ?
C25 C40 C39 177.8(9) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 C7 119.1(7) . . ?
C5 C6 H6 120.4 . . ?
C25A C40A C39A 178.4(9) . . ?
C35A C20A H20A 120.2 . . ?
C19A C20A C35A 119.5(8) . . ?
C19A C20A H20A 120.2 . . ?
C33A C13A H13A 120.1 . . ?
C14A C13A C33A 119.8(7) . . ?
C14A C13A H13A 120.1 . . ?
C15A C14A C13A 119.8(7) . . ?
C15A C14A H14A 120.1 . . ?
C13A C14A H14A 120.1 . . ?
C40A C25A H25A 180.0 . . ?
C40 C25 H25 180.0 . . ?
Cl2A C41A H41A 109.1 . . ?
Cl2A C41A H41B 109.1 . . ?
Cl1A C41A Cl2A 112.4(6) . . ?
Cl1A C41A H41A 109.1 . . ?
Cl1A C41A H41B 109.1 . . ?
H41A C41A H41B 107.9 . . ?
Cl2 C41 H41C 108.9 . . ?
Cl2 C41 H41D 108.9 . . ?
Cl1 C41 Cl2 113.4(5) . . ?
Cl1 C41 H41C 108.9 . . ?
Cl1 C41 H41D 108.9 . . ?
H41C C41 H41D 107.7 . . ?
C17 N3 Ir1 124.3(5) . . ?
C17 N3 C35 118.9(6) . . ?
C35 N3 Ir1 116.8(4) . . ?
C9 N2 Ir1 123.9(5) . . ?
C9 N2 C32 120.2(6) . . ?
C32 N2 Ir1 115.8(5) . . ?
C35A N3A Ir1A 115.6(5) . . ?
C17A N3A Ir1A 124.8(5) . . ?
C17A N3A C35A 119.6(6) . . ?
C20 C35 C36 124.4(6) . . ?
N3 C35 C36 114.7(6) . . ?
N3 C35 C20 120.9(6) . . ?
C18A C17A H17A 119.2 . . ?
N3A C17A C18A 121.5(8) . . ?
N3A C17A H17A 119.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 C31 C30 C29 3.5(8) . . . . ?
Ir1 C31 C30 C5 -177.8(5) . . . . ?
Ir1 C31 C8 C7 176.7(5) . . . . ?
Ir1 N4 C28 C37 -169.3(5) . . . . ?
Ir1 N4 C36 C21 172.8(5) . . . . ?
Ir1 N4 C36 C35 -6.0(8) . . . . ?
Ir1 C34 C16 C15 -179.9(6) . . . . ?
Ir1 C34 C33 C32 -0.3(8) . . . . ?
Ir1 C34 C33 C13 179.7(6) . . . . ?
Ir1 N1 C1 C2 -177.4(6) . . . . ?
Ir1 N1 C29 C30 -1.5(7) . . . . ?
Ir1 N1 C29 C4 177.1(5) . . . . ?
Ir1 N3 C35 C36 -3.8(8) . . . . ?
Ir1 N3 C35 C20 177.2(6) . . . . ?
Ir1A C31A C30A C29A 2.8(7) . . . . ?
Ir1A C31A C30A C5A -177.4(5) . . . . ?
Ir1A C31A C8A C7A 177.2(5) . . . . ?
Ir1A N4A C36A C35A 8.4(8) . . . . ?
Ir1A N4A C36A C21A -169.9(5) . . . . ?
Ir1A N4A C28A C37A 172.2(5) . . . . ?
Ir1A N1A C29A C30A 2.5(7) . . . . ?
Ir1A N1A C29A C4A -177.6(5) . . . . ?
Ir1A N1A C1A C2A 175.9(5) . . . . ?
Ir1A C34A C33A C32A -0.4(8) . . . . ?
Ir1A C34A C33A C13A 179.4(5) . . . . ?
Ir1A C34A C16A C15A 180.0(5) . . . . ?
Ir1A N2A C9A C10A -176.0(5) . . . . ?
Ir1A N2A C32A C33A -3.4(7) . . . . ?
Ir1A N2A C32A C12A 176.8(5) . . . . ?
Ir1A N3A C17A C18A 176.0(6) . . . . ?
C31A C30A C29A N1A -3.4(8) . . . . ?
C31A C30A C29A C4A 176.6(6) . . . . ?
C31A C30A C5A C6A -0.8(11) . . . . ?
C31A C8A C7A C6A -0.5(11) . . . . ?
N4A C36A C35A C20A 170.9(7) . . . . ?
N4A C36A C35A N3A -6.5(10) . . . . ?
N4A C36A C21A C22A -2.2(11) . . . . ?
N4A C28A C37A C22A -3.8(11) . . . . ?
N4A C28A C37A C38A 178.2(6) . . . . ?
C31 C30 C29 N1 -1.3(9) . . . . ?
C31 C30 C29 C4 -179.8(7) . . . . ?
C31 C30 C5 C6 1.5(11) . . . . ?
C31 C8 C7 C6 -0.8(11) . . . . ?
N4 C28 C37 C22 -2.4(11) . . . . ?
N4 C28 C37 C38 177.4(7) . . . . ?
N4 C36 C21 C22 -2.8(11) . . . . ?
N4 C36 C35 C20 -174.6(7) . . . . ?
N4 C36 C35 N3 6.4(9) . . . . ?
N1A C29A C4A C3A 1.6(11) . . . . ?
N1A C1A C2A C3A 1.0(11) . . . . ?
C30 C31 C8 C7 1.9(10) . . . . ?
C30 C29 C4 C3 178.6(7) . . . . ?
C30 C5 C6 C7 -0.3(11) . . . . ?
C34 C16 C15 C14 2.2(12) . . . . ?
C34 C33 C13 C14 -1.2(11) . . . . ?
C17 C18 C19 C20 1.4(12) . . . . ?
C17 N3 C35 C36 178.4(6) . . . . ?
C17 N3 C35 C20 -0.6(10) . . . . ?
C34A C33A C32A N2A 2.5(9) . . . . ?
C34A C33A C32A C12A -177.8(6) . . . . ?
C34A C33A C13A C14A -0.5(11) . . . . ?
C34A C16A C15A C14A 2.4(12) . . . . ?
N1 C1 C2 C3 0.8(12) . . . . ?
N1 C29 C4 C3 0.2(11) . . . . ?
N2A C9A C10A C11A 0.5(11) . . . . ?
N2A C32A C12A C11A -1.3(10) . . . . ?
C36A N4A C28A C37A 0.5(10) . . . . ?
C36A C35A C20A C19A -177.4(8) . . . . ?
C36A C35A N3A Ir1A 1.4(8) . . . . ?
C36A C35A N3A C17A 179.4(7) . . . . ?
C36A C21A C22A C37A -1.3(11) . . . . ?
C30A C31A C8A C7A 2.8(10) . . . . ?
C30A C29A C4A C3A -178.4(7) . . . . ?
C29A N1A C1A C2A 0.0(10) . . . . ?
C29A C30A C5A C6A 179.0(7) . . . . ?
C29A C4A C3A C2A -0.6(12) . . . . ?
C28A N4A C36A C35A -179.1(6) . . . . ?
C28A N4A C36A C21A 2.6(10) . . . . ?
C28A C37A C22A C21A 4.2(10) . . . . ?
C28A C37A C38A C27A -37.6(10) . . . . ?
C28A C37A C38A C23A 143.9(7) . . . . ?
C28 N4 C36 C21 1.8(10) . . . . ?
C28 N4 C36 C35 -177.0(6) . . . . ?
C28 C37 C22 C21 1.2(11) . . . . ?
C28 C37 C38 C27 -25.9(11) . . . . ?
C28 C37 C38 C23 156.8(7) . . . . ?
C8A C31A C30A C29A 178.0(6) . . . . ?
C8A C31A C30A C5A -2.1(10) . . . . ?
C9 C10 C11 C12 0.5(12) . . . . ?
C1 N1 C29 C30 -179.1(6) . . . . ?
C1 N1 C29 C4 -0.5(10) . . . . ?
C26A C27A C38A C37A -177.9(6) . . . . ?
C26A C27A C38A C23A 0.5(10) . . . . ?
C26A C39A C24A C23A 0.6(10) . . . . ?
C32 C33 C13 C14 178.7(7) . . . . ?
C32 C12 C11 C10 -0.4(12) . . . . ?
C9A N2A C32A C33A -179.2(6) . . . . ?
C9A N2A C32A C12A 1.1(10) . . . . ?
C29 C30 C5 C6 -179.9(6) . . . . ?
C29 N1 C1 C2 0.0(11) . . . . ?
C33A C34A C16A C15A -2.0(10) . . . . ?
C33A C32A C12A C11A 179.0(7) . . . . ?
C33A C13A C14A C15A 0.9(12) . . . . ?
C16 C34 C33 C32 -178.5(6) . . . . ?
C16 C34 C33 C13 1.5(10) . . . . ?
C33 C34 C16 C15 -1.9(11) . . . . ?
C33 C32 C12 C11 180.0(7) . . . . ?
C33 C32 N2 Ir1 1.3(7) . . . . ?
C33 C32 N2 C9 -178.9(6) . . . . ?
C33 C13 C14 C15 1.4(12) . . . . ?
C18 C17 N3 Ir1 -177.5(6) . . . . ?
C18 C17 N3 C35 0.1(11) . . . . ?
C18 C19 C20 C35 -1.9(12) . . . . ?
C35A C36A C21A C22A 179.7(7) . . . . ?
C35A N3A C17A C18A -1.7(12) . . . . ?
C1A N1A C29A C30A 178.7(6) . . . . ?
C1A N1A C29A C4A -1.3(10) . . . . ?
C1A C2A C3A C4A -0.7(12) . . . . ?
C32A N2A C9A C10A -0.7(10) . . . . ?
C32A C33A C13A C14A 179.2(7) . . . . ?
C8 C31 C30 C29 179.1(6) . . . . ?
C8 C31 C30 C5 -2.3(10) . . . . ?
C8 C7 C6 C5 0.0(11) . . . . ?
C37 C22 C21 C36 1.3(11) . . . . ?
C37 C38 C23 C24 179.5(7) . . . . ?
C36 N4 C28 C37 0.9(11) . . . . ?
C27 C38 C23 C24 2.1(12) . . . . ?
C27 C26 C39 C24 0.9(12) . . . . ?
C27 C26 C39 C40 -179.0(7) . . . . ?
C13 C14 C15 C16 -1.9(12) . . . . ?
C22 C37 C38 C27 153.9(7) . . . . ?
C22 C37 C38 C23 -23.4(11) . . . . ?
C21 C36 C35 C20 6.7(12) . . . . ?
C21 C36 C35 N3 -172.2(7) . . . . ?
C16A C34A C33A C32A -178.7(6) . . . . ?
C16A C34A C33A C13A 1.0(10) . . . . ?
C16A C15A C14A C13A -1.8(12) . . . . ?
C38 C37 C22 C21 -178.5(7) . . . . ?
C38 C27 C26 C39 1.1(12) . . . . ?
C21A C36A C35A C20A -10.8(12) . . . . ?
C21A C36A C35A N3A 171.8(7) . . . . ?
C26 C27 C38 C37 -179.9(7) . . . . ?
C26 C27 C38 C23 -2.5(12) . . . . ?
C26 C39 C24 C23 -1.4(12) . . . . ?
C19 C20 C35 C36 -177.4(7) . . . . ?
C19 C20 C35 N3 1.5(11) . . . . ?
C7A C6A C5A C30A 3.2(12) . . . . ?
C27A C26A C39A C24A 0.3(11) . . . . ?
C27A C26A C39A C40A -179.3(7) . . . . ?
C39 C24 C23 C38 -0.1(13) . . . . ?
C12 C32 C33 C34 178.8(7) . . . . ?
C12 C32 C33 C13 -1.1(12) . . . . ?
C12 C32 N2 Ir1 -178.2(5) . . . . ?
C12 C32 N2 C9 1.6(10) . . . . ?
C4 C3 C2 C1 -1.2(12) . . . . ?
C5A C30A C29A N1A 176.7(6) . . . . ?
C5A C30A C29A C4A -3.2(11) . . . . ?
C5A C6A C7A C8A -2.6(12) . . . . ?
C2 C3 C4 C29 0.7(12) . . . . ?
C19A C18A C17A N3A -0.1(14) . . . . ?
C12A C11A C10A C9A -0.7(11) . . . . ?
C18A C19A C20A C35A -1.7(14) . . . . ?
C10 C9 N2 Ir1 178.3(5) . . . . ?
C10 C9 N2 C32 -1.6(10) . . . . ?
C5 C30 C29 N1 -180.0(6) . . . . ?
C5 C30 C29 C4 1.5(11) . . . . ?
C39A C26A C27A C38A -0.9(11) . . . . ?
C10A C11A C12A C32A 1.1(11) . . . . ?
C22A C37A C38A C27A 144.5(7) . . . . ?
C22A C37A C38A C23A -34.0(10) . . . . ?
C38A C37A C22A C21A -177.9(7) . . . . ?
C38A C23A C24A C39A -1.0(11) . . . . ?
C24A C23A C38A C37A 178.8(6) . . . . ?
C24A C23A C38A C27A 0.4(10) . . . . ?
C40 C39 C24 C23 178.6(8) . . . . ?
C40A C39A C24A C23A -179.8(7) . . . . ?
C20A C35A N3A Ir1A -176.0(6) . . . . ?
C20A C35A N3A C17A 1.9(12) . . . . ?
C20A C19A C18A C17A 1.8(14) . . . . ?
C13A C33A C32A N2A -177.2(6) . . . . ?
C13A C33A C32A C12A 2.5(11) . . . . ?
N3 C17 C18 C19 -0.6(12) . . . . ?
N2 C9 C10 C11 0.5(11) . . . . ?
N2 C32 C33 C34 -0.6(9) . . . . ?
N2 C32 C33 C13 179.4(7) . . . . ?
N2 C32 C12 C11 -0.6(11) . . . . ?
N3A C35A C20A C19A -0.1(13) . . . . ?
C35 C36 C21 C22 175.8(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_PLAT971_1                   
;
PROBLEM: Check Calcd Resid. Dens. 1.18A From Ir1A 3.81 eA-3
RESPONSE: The quality of crystals was not well enough
;
_vrf_PLAT342_1                   
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01082 Ang.
RESPONSE: The quality of crystals was not well enough
;

_vrf_PLAT972_1                   
;
PROBLEM: Check Calcd Resid. Dens. 1.13A From C31A -2.46 eA-3
RESPONSE: The quality of crystals was not well enough
;


# end Validation Reply Form
