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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ea-57
_database_code_depnum_ccdc_archive 'CCDC 1538181'
loop_
_audit_author_name
_audit_author_address
'Vitalii Suslonov'
;Saint-Petersburg State University
Russia
;
_audit_update_record             
;
2018-06-01 deposited with the CCDC.	2019-04-22 downloaded from the CCDC.
;
_audit_creation_date             2018-06-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H24 Br2 Ir N4, C F3 O3 S'
_chemical_formula_sum            'C37 H24 Br2 F3 Ir N4 O3 S'
_chemical_formula_weight         1013.68
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ir Br2 N4 C36 S'
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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.89737(11)
_cell_length_b                   21.25955(19)
_cell_length_c                   15.54005(14)
_cell_angle_alpha                90
_cell_angle_beta                 95.7060(8)
_cell_angle_gamma                90
_cell_volume                     3582.37(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24546
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.0110
_cell_measurement_theta_min      3.5320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.877
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19435
_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            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            44094
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.445
_diffrn_reflns_theta_min         3.534
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3829
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -48.00   30.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354   38.0000 -120.0000 78

#__ type_ start__ end____ width___ exp.time_
  2 omega   62.00   99.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       41.4354  178.0000   60.0000 37

#__ type_ start__ end____ width___ exp.time_
  3 omega  122.00  148.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  125.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega   95.00  167.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  125.0000   30.0000 72

#__ type_ start__ end____ width___ exp.time_
  5 omega  132.00  158.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega  142.00  168.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega  111.00  137.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -15.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega  124.00  154.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -15.0000   60.0000 30

#__ type_ start__ end____ width___ exp.time_
  9 omega  145.00  177.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000  150.0000 32

#__ type_ start__ end____ width___ exp.time_
 10 omega  126.00  177.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000  120.0000 51

#__ type_ start__ end____ width___ exp.time_
 11 omega   99.00  127.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000  -60.0000 28

#__ type_ start__ end____ width___ exp.time_
 12 omega   93.00  119.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 13 omega   92.00  140.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000 -120.0000 48

#__ type_ start__ end____ width___ exp.time_
 14 omega   83.00  108.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000    0.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 15 omega   49.00   96.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  -60.0000 47

#__ type_ start__ end____ width___ exp.time_
 16 omega   84.00  110.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -15.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 17 omega   77.00  118.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -15.0000   60.0000 41

#__ type_ start__ end____ width___ exp.time_
 18 omega   89.00  119.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000  150.0000 30

#__ type_ start__ end____ width___ exp.time_
 19 omega   57.00   85.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000   90.0000 28

#__ type_ start__ end____ width___ exp.time_
 20 omega   56.00   84.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000   60.0000 28

#__ type_ start__ end____ width___ exp.time_
 21 omega  120.00  145.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
 22 omega   59.00   89.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000  150.0000 30

#__ type_ start__ end____ width___ exp.time_
 23 omega   36.00   65.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000   60.0000 29

#__ type_ start__ end____ width___ exp.time_
 24 omega   39.00   65.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -15.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 25 omega   37.00   87.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000    0.0000 50

#__ type_ start__ end____ width___ exp.time_
 26 omega   44.00   80.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  -90.0000 36

#__ type_ start__ end____ width___ exp.time_
 27 omega   89.00  136.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000 -150.0000 47

#__ type_ start__ end____ width___ exp.time_
 28 omega   69.00  121.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000 -120.0000 52

#__ type_ start__ end____ width___ exp.time_
 29 omega   43.00   89.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000 -150.0000 46

#__ type_ start__ end____ width___ exp.time_
 30 omega   43.00   71.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  -90.0000 28

#__ type_ start__ end____ width___ exp.time_
 31 omega   31.00   56.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000    0.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 32 omega   46.00   75.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -15.0000    0.0000 29

#__ type_ start__ end____ width___ exp.time_
 33 omega -118.00  -16.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354  -19.0000   60.0000 102

#__ type_ start__ end____ width___ exp.time_
 34 omega  -56.00   29.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354   19.0000 -180.0000 85

#__ type_ start__ end____ width___ exp.time_
 35 omega -114.00  -19.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354  -57.0000 -120.0000 95

#__ type_ start__ end____ width___ exp.time_
 36 omega    4.00   39.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       41.4354  -99.0000   60.0000 35

#__ type_ start__ end____ width___ exp.time_
 37 omega   83.00  109.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 38 omega   62.00   88.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 39 omega  129.00  155.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 40 omega  111.00  137.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  125.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 41 omega   81.00  107.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 42 omega   83.00  109.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 43 omega  125.00  151.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 44 omega   72.00  121.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000   90.0000 49

#__ type_ start__ end____ width___ exp.time_
 45 omega   83.00  109.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 46 omega   79.00  105.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 47 omega   43.00   73.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000   60.0000 30

#__ type_ start__ end____ width___ exp.time_
 48 omega  136.00  174.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  125.0000  120.0000 38

#__ type_ start__ end____ width___ exp.time_
 49 omega   97.00  164.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000 -120.0000 67

#__ type_ start__ end____ width___ exp.time_
 50 omega   87.00  139.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000   60.0000 52

#__ type_ start__ end____ width___ exp.time_
 51 omega   87.00  113.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 52 omega   85.00  110.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000  -30.0000 25
;
_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      -0.1237663000
_diffrn_orient_matrix_UB_12      -0.0109559000
_diffrn_orient_matrix_UB_13      0.0377432000
_diffrn_orient_matrix_UB_21      -0.0629503000
_diffrn_orient_matrix_UB_22      0.0473549000
_diffrn_orient_matrix_UB_23      -0.0652391000
_diffrn_orient_matrix_UB_31      -0.0302349000
_diffrn_orient_matrix_UB_32      -0.0537439000
_diffrn_orient_matrix_UB_33      -0.0651168000
_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                7117
_reflns_number_total             7487
_reflns_odcompleteness_completeness 94.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.95
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, 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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.771
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0300
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0484P)²+5.9346P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0793
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C22(H22), C35(H35), C19(H19), C11(H11), C20(H20), C14(H14),
 C28(H28), C16(H16), C8(H8), C33(H33), C2(H2), C29(H29), C26(H26), C21(H21),
 C15(H15), C36(H36), C9(H9), C5(H5), C25(H25), C3(H3), C4(H4), C10(H10),
 C32(H32)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.27465(2) 0.63103(2) 0.90295(2) 0.01869(6) Uani 1 1 d . . . . .
Br1 Br 0.74103(4) 0.41389(2) 0.54394(3) 0.04093(11) Uani 1 1 d . . . . .
Br2 Br -0.49118(3) 0.65425(2) 0.60462(3) 0.03339(10) Uani 1 1 d . . . . .
C30 C 0.1206(3) 0.63202(15) 0.8211(2) 0.0236(7) Uani 1 1 d . . . . .
C12 C 0.4284(3) 0.64012(15) 0.9895(2) 0.0212(6) Uani 1 1 d . . . . .
N4 N 0.0270(3) 0.63491(14) 0.77881(19) 0.0276(6) Uani 1 1 d . . . . .
O1A O 0.2067(3) 0.44481(17) 0.76446(19) 0.0477(8) Uani 1 1 d . . . . .
N1 N 0.2073(2) 0.55808(12) 0.97243(16) 0.0189(5) Uani 1 1 d . . . . .
C31 C -0.0919(3) 0.64021(16) 0.7366(2) 0.0259(7) Uani 1 1 d . . . . .
C24 C 0.5016(3) 0.51268(14) 0.73223(19) 0.0202(6) Uani 1 1 d . . . . .
C17 C 0.5039(3) 0.69208(15) 0.9730(2) 0.0241(6) Uani 1 1 d . . . . .
C13 C 0.4670(3) 0.60227(15) 1.0615(2) 0.0238(6) Uani 1 1 d . . . . .
H13 H 0.4186 0.5669 1.0743 0.029 Uiso 1 1 calc R . . . .
C18 C 0.4597(3) 0.73087(15) 0.8983(2) 0.0254(7) Uani 1 1 d . . . . .
N2 N 0.3535(3) 0.71009(13) 0.85376(18) 0.0246(6) Uani 1 1 d . . . . .
C22 C 0.3071(4) 0.74101(18) 0.7817(2) 0.0324(8) Uani 1 1 d . . . . .
H22 H 0.2333 0.7259 0.7508 0.039 Uiso 1 1 calc R . . . .
C35 C -0.2963(4) 0.68217(18) 0.7338(2) 0.0328(8) Uani 1 1 d . . . . .
H35 H -0.3559 0.7073 0.7584 0.039 Uiso 1 1 calc R . . . .
C19 C 0.5179(4) 0.78463(17) 0.8707(2) 0.0319(8) Uani 1 1 d . . . . .
H19 H 0.5909 0.7998 0.9025 0.038 Uiso 1 1 calc R . . . .
C23 C 0.3717(3) 0.57684(15) 0.8272(2) 0.0215(6) Uani 1 1 d . . . . .
C27 C 0.6416(3) 0.45111(15) 0.6232(2) 0.0232(6) Uani 1 1 d . . . . .
C11 C 0.2282(3) 0.49698(15) 0.9573(2) 0.0224(6) Uani 1 1 d . . . . .
H11 H 0.2718 0.4859 0.9096 0.027 Uiso 1 1 calc R . . . .
O2A O 0.1465(3) 0.51577(18) 0.6471(2) 0.0535(8) Uani 1 1 d . . . . .
C20 C 0.4695(4) 0.81566(18) 0.7975(3) 0.0374(9) Uani 1 1 d . . . . .
H20 H 0.5092 0.8522 0.7786 0.045 Uiso 1 1 calc R . . . .
C14 C 0.5739(3) 0.61553(17) 1.1141(2) 0.0264(7) Uani 1 1 d . . . . .
H14 H 0.5973 0.5895 1.1626 0.032 Uiso 1 1 calc R . . . .
C1 C 0.1799(3) 0.68107(15) 0.98957(19) 0.0225(6) Uani 1 1 d . . . . .
N3 N 0.4320(3) 0.54731(13) 0.78630(17) 0.0218(5) Uani 1 1 d . . . . .
C28 C 0.5171(3) 0.46137(16) 0.5972(2) 0.0232(6) Uani 1 1 d . . . . .
H28 H 0.4815 0.4469 0.5425 0.028 Uiso 1 1 calc R . . . .
C6 C 0.1243(3) 0.64283(16) 1.0485(2) 0.0228(6) Uani 1 1 d . . . . .
C16 C 0.6128(3) 0.70478(17) 1.0261(2) 0.0288(7) Uani 1 1 d . . . . .
H16 H 0.6628 0.7396 1.0138 0.035 Uiso 1 1 calc R . . . .
C8 C 0.1001(3) 0.52913(16) 1.0931(2) 0.0230(6) Uani 1 1 d . . . . .
H8 H 0.0553 0.5409 1.1400 0.028 Uiso 1 1 calc R . . . .
C7 C 0.1427(3) 0.57501(15) 1.03970(18) 0.0200(6) Uani 1 1 d . . . . .
C33 C -0.2419(4) 0.61327(18) 0.6196(2) 0.0299(7) Uani 1 1 d . . . . .
H33 H -0.2650 0.5920 0.5667 0.036 Uiso 1 1 calc R . . . .
C2 C 0.1640(4) 0.74606(17) 0.9952(3) 0.0338(8) Uani 1 1 d . . . . .
H2 H 0.2011 0.7729 0.9563 0.041 Uiso 1 1 calc R . . . .
C29 C 0.4462(3) 0.49301(15) 0.6525(2) 0.0221(6) Uani 1 1 d . . . . .
H29 H 0.3613 0.5011 0.6361 0.026 Uiso 1 1 calc R . . . .
C34 C -0.3270(3) 0.64976(17) 0.6577(2) 0.0281(7) Uani 1 1 d . . . . .
C26 C 0.6959(3) 0.46948(16) 0.7030(2) 0.0251(6) Uani 1 1 d . . . . .
H26 H 0.7805 0.4609 0.7197 0.030 Uiso 1 1 calc R . . . .
C21 C 0.3632(4) 0.79375(19) 0.7515(2) 0.0378(9) Uani 1 1 d . . . . .
H21 H 0.3294 0.8144 0.7003 0.045 Uiso 1 1 calc R . . . .
C15 C 0.6476(3) 0.66654(17) 1.0967(2) 0.0306(7) Uani 1 1 d . . . . .
H15 H 0.7212 0.6751 1.1328 0.037 Uiso 1 1 calc R . . . .
C36 C -0.1766(4) 0.67750(18) 0.7739(2) 0.0332(8) Uani 1 1 d . . . . .
H36 H -0.1533 0.6996 0.8261 0.040 Uiso 1 1 calc R . . . .
C9 C 0.1229(3) 0.46657(16) 1.0777(2) 0.0261(7) Uani 1 1 d . . . . .
H9 H 0.0940 0.4351 1.1141 0.031 Uiso 1 1 calc R . . . .
C5 C 0.0542(4) 0.66838(18) 1.1104(2) 0.0320(7) Uani 1 1 d . . . . .
H5 H 0.0170 0.6417 1.1494 0.038 Uiso 1 1 calc R . . . .
C25 C 0.6246(3) 0.50080(15) 0.7587(2) 0.0230(6) Uani 1 1 d . . . . .
H25 H 0.6596 0.5139 0.8142 0.028 Uiso 1 1 calc R . . . .
C3 C 0.0947(4) 0.77202(19) 1.0567(3) 0.0426(10) Uani 1 1 d . . . . .
H3 H 0.0848 0.8163 1.0596 0.051 Uiso 1 1 calc R . . . .
C4 C 0.0396(4) 0.7331(2) 1.1143(3) 0.0404(9) Uani 1 1 d . . . . .
H4 H -0.0079 0.7509 1.1562 0.048 Uiso 1 1 calc R . . . .
C10 C 0.1882(3) 0.44961(16) 1.0091(2) 0.0261(6) Uani 1 1 d . . . . .
H10 H 0.2050 0.4067 0.9979 0.031 Uiso 1 1 calc R . . . .
C32 C -0.1222(4) 0.60809(17) 0.6596(2) 0.0288(7) Uani 1 1 d . . . . .
H32 H -0.0626 0.5831 0.6347 0.035 Uiso 1 1 calc R . . . .
S1A S 0.11454(8) 0.46169(5) 0.69680(5) 0.03171(19) Uani 1 1 d . . . . .
F2A F 0.2334(2) 0.38743(18) 0.59943(19) 0.0583(8) Uani 1 1 d . . . . .
F3A F 0.0472(3) 0.4073(2) 0.5479(2) 0.0830(13) Uani 1 1 d . . . . .
F1A F 0.0818(5) 0.3440(2) 0.6547(3) 0.0983(15) Uani 1 1 d . . . . .
O3A O -0.0098(3) 0.46151(19) 0.71936(18) 0.0492(8) Uani 1 1 d . . . . .
C1A C 0.1193(4) 0.3967(3) 0.6213(3) 0.0517(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C30 2.003(4) . ?
Ir1 C12 2.050(3) . ?
Ir1 N1 2.066(3) . ?
Ir1 N2 2.069(3) . ?
Ir1 C23 2.019(3) . ?
Ir1 C1 2.070(3) . ?
Br1 C27 1.893(3) . ?
Br2 C34 1.896(4) . ?
C30 N4 1.158(5) . ?
C12 C17 1.416(5) . ?
C12 C13 1.408(5) . ?
N4 C31 1.397(5) . ?
O1A S1A 1.426(3) . ?
N1 C11 1.343(4) . ?
N1 C7 1.366(4) . ?
C31 C36 1.387(5) . ?
C31 C32 1.389(5) . ?
C24 N3 1.397(4) . ?
C24 C29 1.389(4) . ?
C24 C25 1.385(5) . ?
C17 C18 1.465(5) . ?
C17 C16 1.404(5) . ?
C13 C14 1.384(5) . ?
C18 N2 1.362(5) . ?
C18 C19 1.395(5) . ?
N2 C22 1.353(4) . ?
C22 C21 1.381(5) . ?
C35 C34 1.380(5) . ?
C35 C36 1.392(5) . ?
C19 C20 1.374(6) . ?
C23 N3 1.146(4) . ?
C27 C28 1.393(5) . ?
C27 C26 1.377(5) . ?
C11 C10 1.386(5) . ?
O2A S1A 1.446(4) . ?
C20 C21 1.381(7) . ?
C14 C15 1.392(6) . ?
C1 C6 1.406(5) . ?
C1 C2 1.396(5) . ?
C28 C29 1.385(4) . ?
C6 C7 1.464(5) . ?
C6 C5 1.397(5) . ?
C16 C15 1.387(5) . ?
C8 C7 1.390(4) . ?
C8 C9 1.378(5) . ?
C33 C34 1.387(6) . ?
C33 C32 1.392(5) . ?
C2 C3 1.390(5) . ?
C26 C25 1.389(5) . ?
C9 C10 1.387(5) . ?
C5 C4 1.386(6) . ?
C3 C4 1.398(6) . ?
S1A O3A 1.433(3) . ?
S1A C1A 1.816(5) . ?
F2A C1A 1.336(5) . ?
F3A C1A 1.338(6) . ?
F1A C1A 1.317(7) . ?

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
C30 Ir1 C12 173.74(13) . . ?
C30 Ir1 N1 91.21(12) . . ?
C30 Ir1 N2 96.29(12) . . ?
C30 Ir1 C23 95.18(13) . . ?
C30 Ir1 C1 88.11(13) . . ?
C12 Ir1 N1 92.14(12) . . ?
C12 Ir1 N2 79.83(13) . . ?
C12 Ir1 C1 87.29(12) . . ?
N1 Ir1 N2 170.22(11) . . ?
N1 Ir1 C1 79.62(11) . . ?
N2 Ir1 C1 94.32(12) . . ?
C23 Ir1 C12 89.71(12) . . ?
C23 Ir1 N1 96.32(11) . . ?
C23 Ir1 N2 89.27(12) . . ?
C23 Ir1 C1 174.85(12) . . ?
N4 C30 Ir1 174.6(3) . . ?
C17 C12 Ir1 114.0(2) . . ?
C13 C12 Ir1 128.9(3) . . ?
C13 C12 C17 117.2(3) . . ?
C30 N4 C31 173.4(4) . . ?
C11 N1 Ir1 124.0(2) . . ?
C11 N1 C7 119.8(3) . . ?
C7 N1 Ir1 116.1(2) . . ?
C36 C31 N4 118.4(3) . . ?
C36 C31 C32 122.0(3) . . ?
C32 C31 N4 119.7(3) . . ?
C29 C24 N3 118.8(3) . . ?
C25 C24 N3 119.0(3) . . ?
C25 C24 C29 122.2(3) . . ?
C12 C17 C18 115.6(3) . . ?
C16 C17 C12 121.1(3) . . ?
C16 C17 C18 123.3(3) . . ?
C14 C13 C12 121.3(3) . . ?
N2 C18 C17 114.6(3) . . ?
N2 C18 C19 119.9(3) . . ?
C19 C18 C17 125.5(4) . . ?
C18 N2 Ir1 116.0(2) . . ?
C22 N2 Ir1 124.4(3) . . ?
C22 N2 C18 119.5(3) . . ?
N2 C22 C21 122.3(4) . . ?
C34 C35 C36 119.0(3) . . ?
C20 C19 C18 120.0(4) . . ?
N3 C23 Ir1 176.6(3) . . ?
C28 C27 Br1 118.7(2) . . ?
C26 C27 Br1 118.8(2) . . ?
C26 C27 C28 122.4(3) . . ?
N1 C11 C10 122.2(3) . . ?
C19 C20 C21 120.0(3) . . ?
C13 C14 C15 120.8(3) . . ?
C6 C1 Ir1 113.7(2) . . ?
C2 C1 Ir1 128.4(3) . . ?
C2 C1 C6 117.9(3) . . ?
C23 N3 C24 176.8(3) . . ?
C29 C28 C27 118.9(3) . . ?
C1 C6 C7 115.9(3) . . ?
C5 C6 C1 121.6(3) . . ?
C5 C6 C7 122.5(3) . . ?
C15 C16 C17 120.1(3) . . ?
C9 C8 C7 119.8(3) . . ?
N1 C7 C6 114.6(3) . . ?
N1 C7 C8 120.0(3) . . ?
C8 C7 C6 125.3(3) . . ?
C34 C33 C32 119.4(3) . . ?
C3 C2 C1 121.0(4) . . ?
C28 C29 C24 118.6(3) . . ?
C35 C34 Br2 119.0(3) . . ?
C35 C34 C33 122.0(3) . . ?
C33 C34 Br2 119.0(3) . . ?
C27 C26 C25 118.7(3) . . ?
C20 C21 C22 118.3(4) . . ?
C16 C15 C14 119.5(3) . . ?
C31 C36 C35 119.2(3) . . ?
C8 C9 C10 119.9(3) . . ?
C4 C5 C6 119.3(4) . . ?
C24 C25 C26 119.2(3) . . ?
C2 C3 C4 120.2(4) . . ?
C5 C4 C3 120.1(3) . . ?
C11 C10 C9 118.2(3) . . ?
C31 C32 C33 118.6(3) . . ?
O1A S1A O2A 113.9(2) . . ?
O1A S1A O3A 115.62(19) . . ?
O1A S1A C1A 102.8(2) . . ?
O2A S1A C1A 103.6(2) . . ?
O3A S1A O2A 114.6(2) . . ?
O3A S1A C1A 104.1(2) . . ?
F2A C1A S1A 111.3(3) . . ?
F2A C1A F3A 106.9(4) . . ?
F3A C1A S1A 111.8(4) . . ?
F1A C1A S1A 111.2(4) . . ?
F1A C1A F2A 107.9(5) . . ?
F1A C1A F3A 107.4(4) . . ?

_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_ea-102
_database_code_depnum_ccdc_archive 'CCDC 1538184'
loop_
_audit_author_name
_audit_author_address
'Vitalii Suslonov'
;Saint-Petersburg State University
Russia
;
_audit_update_record             
;
2018-06-01 deposited with the CCDC.	2019-04-22 downloaded from the CCDC.
;
_audit_creation_date             2018-05-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H30 Cl2 Ir N6, C F3 O3 S, C H Cl3'
_chemical_formula_sum            'C38 H31 Cl5 F3 Ir N6 O3 S'
_chemical_formula_weight         1078.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ir Cl5 S F3 O3 C38 N6'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   13.0467(8)
_cell_length_b                   30.1504(13)
_cell_length_c                   10.5444(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.392(6)
_cell_angle_gamma                90
_cell_volume                     4079.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6989
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.5580
_cell_measurement_theta_min      2.8150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.711
_exptl_absorpt_correction_T_max  0.587
_exptl_absorpt_correction_T_min  0.293
_exptl_absorpt_correction_type   analytical
_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)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.5167
_exptl_crystal_size_mid          0.3092
_exptl_crystal_size_min          0.1857
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.1011
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19969
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.821
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -99.00  -36.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241  178.0000  150.0000 63

#__ type_ start__ end____ width___ exp.time_
  2 omega   46.00   86.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616  178.0000  -90.0000 40

#__ type_ start__ end____ width___ exp.time_
  3 omega  -11.00   93.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616   19.0000   60.0000 104

#__ type_ start__ end____ width___ exp.time_
  4 omega   55.00   93.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616   77.0000   60.0000 38

#__ type_ start__ end____ width___ exp.time_
  5 omega  -95.00  -89.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241  -19.0000 -150.0000 6
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0447739000
_diffrn_orient_matrix_UB_12      -0.0148886000
_diffrn_orient_matrix_UB_13      -0.0159772000
_diffrn_orient_matrix_UB_21      -0.0182732000
_diffrn_orient_matrix_UB_22      0.0073799000
_diffrn_orient_matrix_UB_23      -0.0520314000
_diffrn_orient_matrix_UB_31      0.0484237000
_diffrn_orient_matrix_UB_32      0.0166739000
_diffrn_orient_matrix_UB_33      0.0091766000
_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                8060
_reflns_number_total             9344
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.446
_refine_diff_density_min         -3.115
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.312
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         9344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0762
_refine_ls_restrained_S_all      1.312
_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)+22.7804P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1368
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C24) = Uanis(C27)
Uanis(C2S) = Uanis(C1S)
Uanis(C23) = Uanis(N3)
Uanis(Cl1) = Uanis(C27) = Uanis(C24)
Uanis(C12) = Uanis(N2)
Uanis(C1) = Uanis(N1)
Uanis(C31) = Uanis(N6)
Uanis(C18) = Uanis(C17)
3. Others
 Fixed Sof: Cl1S(0.5) Cl2S(0.5) Cl4S(0.5) Cl5S(0.5) C1S(0.5) H1S(0.5) C2S(0.5)
 H2S(0.5)
4.a Riding coordinates:
 N4(H4), N3(H3A,H3B), N5(H5A,H5B), N6(H6)
4.b Ternary CH refined with riding coordinates:
 C1S(H1S), C2S(H2S)
4.c Aromatic/amide H refined with riding coordinates:
 C29(H29), C28(H28), C26(H26), C25(H25), C36(H36), C35(H35), C33(H33),
 C32(H32), C11(H11), C10(H10), C9(H9), C8(H8), C5(H5), C4(H4A), C3(H3), C2(H2),
 C13(H13), C14(H14), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22)
;

# start Validation Reply Form
_vrf_PLAT972_ea-102              
;
PROBLEM: Check Calcd Resid. Dens.  0.82A   From C23            -3.12 eA-3  
RESPONSE: 
Caused by systemic problems as a result of disordering.
;
# end Validation Reply Form

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.91611(3) 0.36528(2) 0.28237(3) 0.01112(9) Uani 1 1 d . . . . .
Cl1 Cl 1.53552(19) 0.38310(9) 0.0565(3) 0.0336(6) Uani 1 1 d . . . . .
Cl2 Cl 0.5299(2) 0.59493(10) 0.3830(3) 0.0476(9) Uani 1 1 d . . . . .
N4 N 1.1348(6) 0.3585(2) 0.2349(7) 0.0165(16) Uani 1 1 d . . . . .
H4 H 1.1356 0.3397 0.2990 0.020 Uiso 1 1 d R . . . .
N3 N 1.0373(6) 0.4022(2) 0.0863(7) 0.0165(12) Uani 1 1 d . . . . .
H3A H 1.0933 0.4056 0.0515 0.020 Uiso 1 1 d R . . . .
H3B H 0.9788 0.4155 0.0519 0.020 Uiso 1 1 d R . . . .
N5 N 0.9043(6) 0.4657(2) 0.2394(8) 0.0198(18) Uani 1 1 d . . . . .
H5A H 0.8719 0.4915 0.2347 0.024 Uiso 1 1 d R . . . .
H5B H 0.9717 0.4647 0.2394 0.024 Uiso 1 1 d R . . . .
N6 N 0.7483(6) 0.4344(2) 0.2455(8) 0.0164(12) Uani 1 1 d . . . . .
H6 H 0.7078 0.4113 0.2247 0.020 Uiso 1 1 d R . . . .
N1 N 0.8422(5) 0.3341(2) 0.1192(7) 0.0096(11) Uani 1 1 d . . . . .
N2 N 0.9822(5) 0.3895(2) 0.4614(7) 0.0114(11) Uani 1 1 d . . . . .
C23 C 1.0412(7) 0.3776(3) 0.1883(9) 0.0165(12) Uani 1 1 d . . . . .
C24 C 1.2275(7) 0.3644(4) 0.1948(10) 0.0336(6) Uani 1 1 d . . . . .
C29 C 1.2393(7) 0.3534(3) 0.0673(9) 0.023(2) Uani 1 1 d . . . . .
H29 H 1.1815 0.3411 0.0104 0.027 Uiso 1 1 calc R . . . .
C28 C 1.3332(8) 0.3599(3) 0.0218(9) 0.026(2) Uani 1 1 d . . . . .
H28 H 1.3386 0.3536 -0.0651 0.031 Uiso 1 1 calc R . . . .
C27 C 1.4178(8) 0.3758(4) 0.1097(11) 0.0336(6) Uani 1 1 d . . . . .
C26 C 1.4112(7) 0.3845(3) 0.2363(10) 0.026(2) Uani 1 1 d . . . . .
H26 H 1.4707 0.3941 0.2956 0.032 Uiso 1 1 calc R . . . .
C25 C 1.3171(7) 0.3790(3) 0.2754(9) 0.0187(19) Uani 1 1 d . . . . .
H25 H 1.3132 0.3856 0.3625 0.022 Uiso 1 1 calc R . . . .
C30 C 0.8514(7) 0.4283(3) 0.2469(8) 0.0118(17) Uani 1 1 d . . . . .
C31 C 0.6979(7) 0.4745(3) 0.2753(9) 0.0164(12) Uani 1 1 d . . . . .
C36 C 0.6732(9) 0.4779(3) 0.3961(10) 0.033(3) Uani 1 1 d . . . . .
H36 H 0.6902 0.4548 0.4574 0.039 Uiso 1 1 calc R . . . .
C35 C 0.6224(10) 0.5162(4) 0.4272(12) 0.041(3) Uani 1 1 d . . . . .
H35 H 0.6075 0.5194 0.5117 0.049 Uiso 1 1 calc R . . . .
C34 C 0.5946(7) 0.5480(3) 0.3417(10) 0.023(2) Uani 1 1 d . . . . .
C33 C 0.6173(7) 0.5448(3) 0.2184(10) 0.022(2) Uani 1 1 d . . . . .
H33 H 0.5988 0.5682 0.1581 0.027 Uiso 1 1 calc R . . . .
C32 C 0.6678(7) 0.5068(3) 0.1836(9) 0.019(2) Uani 1 1 d . . . . .
H32 H 0.6810 0.5034 0.0985 0.023 Uiso 1 1 calc R . . . .
C11 C 0.7785(7) 0.3542(3) 0.0230(8) 0.0143(18) Uani 1 1 d . . . . .
H11 H 0.7698 0.3854 0.0266 0.017 Uiso 1 1 calc R . . . .
C10 C 0.7238(7) 0.3308(3) -0.0831(9) 0.0161(18) Uani 1 1 d . . . . .
H10 H 0.6775 0.3458 -0.1490 0.019 Uiso 1 1 calc R . . . .
C9 C 0.7383(7) 0.2858(3) -0.0900(9) 0.0169(19) Uani 1 1 d . . . . .
H9 H 0.7037 0.2694 -0.1619 0.020 Uiso 1 1 calc R . . . .
C8 C 0.8039(7) 0.2651(3) 0.0091(9) 0.0158(18) Uani 1 1 d . . . . .
H8 H 0.8135 0.2339 0.0060 0.019 Uiso 1 1 calc R . . . .
C7 C 0.8561(7) 0.2889(3) 0.1133(9) 0.0138(18) Uani 1 1 d . . . . .
C6 C 0.9267(6) 0.2706(2) 0.2254(8) 0.0104(17) Uani 1 1 d . . . . .
C5 C 0.9511(7) 0.2259(3) 0.2393(9) 0.0173(19) Uani 1 1 d . . . . .
H5 H 0.9238 0.2058 0.1723 0.021 Uiso 1 1 calc R . . . .
C4 C 1.0140(7) 0.2105(3) 0.3485(9) 0.021(2) Uani 1 1 d . . . . .
H4A H 1.0283 0.1796 0.3583 0.025 Uiso 1 1 calc R . . . .
C3 C 1.0566(7) 0.2397(3) 0.4441(9) 0.019(2) Uani 1 1 d . . . . .
H3 H 1.1012 0.2291 0.5193 0.022 Uiso 1 1 calc R . . . .
C2 C 1.0341(7) 0.2847(3) 0.4303(9) 0.0158(19) Uani 1 1 d . . . . .
H2 H 1.0643 0.3047 0.4961 0.019 Uiso 1 1 calc R . . . .
C1 C 0.9686(6) 0.3008(3) 0.3224(8) 0.0096(11) Uani 1 1 d . . . . .
C12 C 0.7987(6) 0.3507(3) 0.3833(8) 0.0114(11) Uani 1 1 d . . . . .
C13 C 0.7027(7) 0.3301(3) 0.3415(9) 0.0173(19) Uani 1 1 d . . . . .
H13 H 0.6841 0.3209 0.2542 0.021 Uiso 1 1 calc R . . . .
C14 C 0.6327(7) 0.3228(3) 0.4273(9) 0.018(2) Uani 1 1 d . . . . .
H14 H 0.5672 0.3093 0.3965 0.021 Uiso 1 1 calc R . . . .
C15 C 0.6585(7) 0.3350(3) 0.5551(10) 0.021(2) Uani 1 1 d . . . . .
H15 H 0.6110 0.3297 0.6119 0.025 Uiso 1 1 calc R . . . .
C16 C 0.7538(7) 0.3550(3) 0.6009(9) 0.020(2) Uani 1 1 d . . . . .
H16 H 0.7721 0.3631 0.6892 0.024 Uiso 1 1 calc R . . . .
C17 C 0.8228(7) 0.3631(3) 0.5160(8) 0.0152(13) Uani 1 1 d . . . . .
C18 C 0.9248(7) 0.3845(3) 0.5563(9) 0.0152(13) Uani 1 1 d . . . . .
C19 C 0.9641(8) 0.3991(3) 0.6806(9) 0.021(2) Uani 1 1 d . . . . .
H19 H 0.9246 0.3951 0.7470 0.025 Uiso 1 1 calc R . . . .
C20 C 1.0611(8) 0.4196(3) 0.7080(9) 0.024(2) Uani 1 1 d . . . . .
H20 H 1.0887 0.4293 0.7931 0.029 Uiso 1 1 calc R . . . .
C21 C 1.1157(7) 0.4256(3) 0.6109(10) 0.023(2) Uani 1 1 d . . . . .
H21 H 1.1821 0.4395 0.6278 0.027 Uiso 1 1 calc R . . . .
C22 C 1.0748(7) 0.4117(3) 0.4895(10) 0.019(2) Uani 1 1 d . . . . .
H22 H 1.1121 0.4176 0.4218 0.022 Uiso 1 1 calc R . . . .
S1A S 0.83399(18) 0.49474(7) -0.1258(2) 0.0180(5) Uani 1 1 d . . . . .
F1A F 0.7005(5) 0.4510(2) -0.2939(6) 0.0380(16) Uani 1 1 d . . . . .
F2A F 0.6413(5) 0.51226(19) -0.2317(7) 0.0380(16) Uani 1 1 d . . . . .
F3A F 0.6594(5) 0.4556(2) -0.1050(6) 0.0362(16) Uani 1 1 d . . . . .
O1A O 0.8702(6) 0.5143(2) -0.2355(7) 0.0325(18) Uani 1 1 d . . . . .
O2A O 0.8822(6) 0.4533(2) -0.0827(7) 0.0321(18) Uani 1 1 d . . . . .
O3A O 0.8223(5) 0.5255(2) -0.0229(6) 0.0206(14) Uani 1 1 d . . . . .
C1A C 0.7030(8) 0.4781(3) -0.1930(10) 0.022(2) Uani 1 1 d . . . . .
Cl1S Cl 1.4607(4) 0.2829(2) 0.8149(7) 0.0441(15) Uani 0.5 1 d . . P A 2
Cl2S Cl 1.3621(7) 0.2739(3) 0.5504(8) 0.072(3) Uani 0.5 1 d . . P A 2
Cl3S Cl 1.2446(3) 0.26802(13) 0.7406(4) 0.0667(11) Uani 1 1 d . . . . .
Cl4S Cl 1.4633(8) 0.2453(3) 0.6834(11) 0.102(4) Uani 0.5 1 d . . P B 1
Cl5S Cl 1.3365(6) 0.3071(2) 0.5187(8) 0.0542(19) Uani 0.5 1 d . . P B 1
C1S C 1.358(2) 0.2585(10) 0.707(3) 0.051(5) Uani 0.5 1 d . . P A 2
H1S H 1.3690 0.2257 0.7126 0.061 Uiso 0.5 1 calc R . P A 2
C2S C 1.335(2) 0.2615(10) 0.618(3) 0.051(5) Uani 0.5 1 d . . P B 1
H2S H 1.3049 0.2367 0.5597 0.061 Uiso 0.5 1 calc R . P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N1 2.044(7) . ?
Ir1 N2 2.063(7) . ?
Ir1 C23 2.091(9) . ?
Ir1 C30 2.086(8) . ?
Ir1 C1 2.078(8) . ?
Ir1 C12 2.063(9) . ?
Cl1 C27 1.741(10) . ?
Cl2 C34 1.743(9) . ?
N4 H4 0.8801 . ?
N4 C23 1.360(11) . ?
N4 C24 1.363(11) . ?
N3 H3A 0.8802 . ?
N3 H3B 0.8800 . ?
N3 C23 1.300(11) . ?
N5 H5A 0.8801 . ?
N5 H5B 0.8796 . ?
N5 C30 1.332(10) . ?
N6 H6 0.8797 . ?
N6 C30 1.355(11) . ?
N6 C31 1.436(10) . ?
N1 C11 1.336(10) . ?
N1 C7 1.376(10) . ?
N2 C18 1.362(11) . ?
N2 C22 1.365(11) . ?
C24 C29 1.421(14) . ?
C24 C25 1.388(13) . ?
C29 H29 0.9500 . ?
C29 C28 1.407(13) . ?
C28 H28 0.9500 . ?
C28 C27 1.393(14) . ?
C27 C26 1.379(15) . ?
C26 H26 0.9500 . ?
C26 C25 1.373(13) . ?
C25 H25 0.9500 . ?
C31 C36 1.373(13) . ?
C31 C32 1.379(12) . ?
C36 H36 0.9500 . ?
C36 C35 1.398(13) . ?
C35 H35 0.9500 . ?
C35 C34 1.321(14) . ?
C34 C33 1.387(14) . ?
C33 H33 0.9500 . ?
C33 C32 1.403(12) . ?
C32 H32 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.404(12) . ?
C10 H10 0.9500 . ?
C10 C9 1.371(12) . ?
C9 H9 0.9500 . ?
C9 C8 1.375(12) . ?
C8 H8 0.9500 . ?
C8 C7 1.385(12) . ?
C7 C6 1.469(12) . ?
C6 C5 1.386(11) . ?
C6 C1 1.405(11) . ?
C5 H5 0.9500 . ?
C5 C4 1.369(12) . ?
C4 H4A 0.9500 . ?
C4 C3 1.378(12) . ?
C3 H3 0.9500 . ?
C3 C2 1.390(12) . ?
C2 H2 0.9500 . ?
C2 C1 1.383(12) . ?
C12 C13 1.397(11) . ?
C12 C17 1.427(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.414(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(13) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(13) . ?
C16 H16 0.9500 . ?
C16 C17 1.402(12) . ?
C17 C18 1.471(12) . ?
C18 C19 1.389(12) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(13) . ?
C20 H20 0.9500 . ?
C20 C21 1.361(14) . ?
C21 H21 0.9500 . ?
C21 C22 1.361(13) . ?
C22 H22 0.9500 . ?
S1A O1A 1.451(7) . ?
S1A O2A 1.436(7) . ?
S1A O3A 1.457(6) . ?
S1A C1A 1.799(10) . ?
F1A C1A 1.337(11) . ?
F2A C1A 1.325(11) . ?
F3A C1A 1.354(11) . ?
Cl1S C1S 1.75(2) . ?
Cl2S C1S 1.73(3) . ?
Cl3S C1S 1.61(3) . ?
Cl3S C2S 1.91(3) . ?
Cl4S C2S 1.76(3) . ?
Cl5S C2S 1.73(3) . ?
C1S H1S 1.0000 . ?
C2S H2S 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ir1 N2 171.7(3) . . ?
N1 Ir1 C23 88.4(3) . . ?
N1 Ir1 C30 98.9(3) . . ?
N1 Ir1 C1 80.1(3) . . ?
N1 Ir1 C12 93.2(3) . . ?
N2 Ir1 C23 97.9(3) . . ?
N2 Ir1 C30 86.0(3) . . ?
N2 Ir1 C1 94.4(3) . . ?
C30 Ir1 C23 94.5(3) . . ?
C1 Ir1 C23 90.3(3) . . ?
C1 Ir1 C30 175.0(3) . . ?
C12 Ir1 N2 80.2(3) . . ?
C12 Ir1 C23 176.5(3) . . ?
C12 Ir1 C30 88.4(3) . . ?
C12 Ir1 C1 86.8(3) . . ?
C23 N4 H4 115.8 . . ?
C23 N4 C24 128.4(8) . . ?
C24 N4 H4 115.8 . . ?
H3A N3 H3B 120.0 . . ?
C23 N3 H3A 119.9 . . ?
C23 N3 H3B 120.1 . . ?
H5A N5 H5B 120.0 . . ?
C30 N5 H5A 120.0 . . ?
C30 N5 H5B 119.9 . . ?
C30 N6 H6 116.4 . . ?
C30 N6 C31 127.2(7) . . ?
C31 N6 H6 116.4 . . ?
C11 N1 Ir1 124.4(5) . . ?
C11 N1 C7 119.0(7) . . ?
C7 N1 Ir1 116.6(5) . . ?
C18 N2 Ir1 116.0(5) . . ?
C18 N2 C22 118.5(8) . . ?
C22 N2 Ir1 125.4(6) . . ?
N4 C23 Ir1 118.7(6) . . ?
N3 C23 Ir1 125.2(7) . . ?
N3 C23 N4 116.1(8) . . ?
N4 C24 C29 121.1(9) . . ?
N4 C24 C25 123.3(10) . . ?
C25 C24 C29 115.5(9) . . ?
C24 C29 H29 118.7 . . ?
C28 C29 C24 122.7(9) . . ?
C28 C29 H29 118.7 . . ?
C29 C28 H28 121.5 . . ?
C27 C28 C29 117.1(9) . . ?
C27 C28 H28 121.5 . . ?
C28 C27 Cl1 118.0(8) . . ?
C26 C27 Cl1 120.1(8) . . ?
C26 C27 C28 122.0(9) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 C27 118.9(9) . . ?
C25 C26 H26 120.5 . . ?
C24 C25 H25 118.2 . . ?
C26 C25 C24 123.7(9) . . ?
C26 C25 H25 118.2 . . ?
N5 C30 Ir1 125.8(6) . . ?
N5 C30 N6 114.1(7) . . ?
N6 C30 Ir1 119.7(6) . . ?
C36 C31 N6 117.4(8) . . ?
C36 C31 C32 120.8(8) . . ?
C32 C31 N6 121.6(9) . . ?
C31 C36 H36 120.6 . . ?
C31 C36 C35 118.8(10) . . ?
C35 C36 H36 120.6 . . ?
C36 C35 H35 119.3 . . ?
C34 C35 C36 121.4(11) . . ?
C34 C35 H35 119.3 . . ?
C35 C34 Cl2 120.2(9) . . ?
C35 C34 C33 120.7(9) . . ?
C33 C34 Cl2 119.0(8) . . ?
C34 C33 H33 120.3 . . ?
C34 C33 C32 119.4(9) . . ?
C32 C33 H33 120.3 . . ?
C31 C32 C33 118.8(9) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 H32 120.6 . . ?
N1 C11 H11 118.9 . . ?
N1 C11 C10 122.2(7) . . ?
C10 C11 H11 118.9 . . ?
C11 C10 H10 120.5 . . ?
C9 C10 C11 119.0(8) . . ?
C9 C10 H10 120.5 . . ?
C10 C9 H9 120.6 . . ?
C10 C9 C8 118.8(8) . . ?
C8 C9 H9 120.6 . . ?
C9 C8 H8 119.5 . . ?
C9 C8 C7 121.1(8) . . ?
C7 C8 H8 119.5 . . ?
N1 C7 C8 119.9(8) . . ?
N1 C7 C6 113.9(7) . . ?
C8 C7 C6 126.2(8) . . ?
C5 C6 C7 123.3(7) . . ?
C5 C6 C1 120.2(8) . . ?
C1 C6 C7 116.5(7) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.7(8) . . ?
C4 C5 H5 119.7 . . ?
C5 C4 H4A 120.0 . . ?
C5 C4 C3 120.0(8) . . ?
C3 C4 H4A 120.0 . . ?
C4 C3 H3 120.1 . . ?
C4 C3 C2 119.8(8) . . ?
C2 C3 H3 120.1 . . ?
C3 C2 H2 119.4 . . ?
C1 C2 C3 121.2(8) . . ?
C1 C2 H2 119.4 . . ?
C6 C1 Ir1 112.9(6) . . ?
C2 C1 Ir1 128.9(6) . . ?
C2 C1 C6 118.1(7) . . ?
C13 C12 Ir1 129.7(7) . . ?
C13 C12 C17 116.9(8) . . ?
C17 C12 Ir1 113.4(6) . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.9(8) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(8) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.1(9) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.5(9) . . ?
C17 C16 H16 120.2 . . ?
C12 C17 C18 115.2(8) . . ?
C16 C17 C12 121.8(8) . . ?
C16 C17 C18 123.0(8) . . ?
N2 C18 C17 115.1(8) . . ?
N2 C18 C19 119.9(8) . . ?
C19 C18 C17 124.9(8) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.3(9) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.8(9) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(8) . . ?
C22 C21 H21 120.1 . . ?
N2 C22 C21 122.4(9) . . ?
N2 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
O1A S1A O3A 115.3(4) . . ?
O1A S1A C1A 102.8(4) . . ?
O2A S1A O1A 114.8(5) . . ?
O2A S1A O3A 114.7(4) . . ?
O2A S1A C1A 102.3(4) . . ?
O3A S1A C1A 104.5(4) . . ?
F1A C1A S1A 111.6(7) . . ?
F1A C1A F3A 106.7(7) . . ?
F2A C1A S1A 112.7(6) . . ?
F2A C1A F1A 107.7(8) . . ?
F2A C1A F3A 107.1(8) . . ?
F3A C1A S1A 110.8(7) . . ?
Cl1S C1S H1S 107.0 . . ?
Cl2S C1S Cl1S 110.8(15) . . ?
Cl2S C1S H1S 107.0 . . ?
Cl3S C1S Cl1S 114.1(18) . . ?
Cl3S C1S Cl2S 110.6(15) . . ?
Cl3S C1S H1S 107.0 . . ?
Cl3S C2S H2S 105.7 . . ?
Cl4S C2S Cl3S 114.8(16) . . ?
Cl4S C2S H2S 105.7 . . ?
Cl5S C2S Cl3S 113.8(17) . . ?
Cl5S C2S Cl4S 110.1(16) . . ?
Cl5S C2S H2S 105.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 N1 C11 C10 -175.5(6) . . . . ?
Ir1 N1 C7 C8 176.3(6) . . . . ?
Ir1 N1 C7 C6 -2.4(9) . . . . ?
Ir1 N2 C18 C17 -1.0(9) . . . . ?
Ir1 N2 C18 C19 178.8(6) . . . . ?
Ir1 N2 C22 C21 -177.9(7) . . . . ?
Ir1 C12 C13 C14 179.4(6) . . . . ?
Ir1 C12 C17 C16 -178.5(6) . . . . ?
Ir1 C12 C17 C18 1.1(9) . . . . ?
Cl1 C27 C26 C25 179.1(7) . . . . ?
Cl2 C34 C33 C32 -178.9(7) . . . . ?
N4 C24 C29 C28 178.8(9) . . . . ?
N4 C24 C25 C26 178.9(10) . . . . ?
N6 C31 C36 C35 -178.9(10) . . . . ?
N6 C31 C32 C33 178.9(8) . . . . ?
N1 C11 C10 C9 -1.7(14) . . . . ?
N1 C7 C6 C5 179.7(8) . . . . ?
N1 C7 C6 C1 0.9(11) . . . . ?
N2 C18 C19 C20 1.2(13) . . . . ?
C23 N4 C24 C29 -61.6(15) . . . . ?
C23 N4 C24 C25 122.2(11) . . . . ?
C24 N4 C23 Ir1 -174.8(8) . . . . ?
C24 N4 C23 N3 5.7(14) . . . . ?
C24 C29 C28 C27 3.2(15) . . . . ?
C29 C24 C25 C26 2.5(15) . . . . ?
C29 C28 C27 Cl1 178.8(7) . . . . ?
C29 C28 C27 C26 0.7(16) . . . . ?
C28 C27 C26 C25 -2.8(16) . . . . ?
C27 C26 C25 C24 1.1(16) . . . . ?
C25 C24 C29 C28 -4.7(15) . . . . ?
C30 N6 C31 C36 -99.8(12) . . . . ?
C30 N6 C31 C32 85.2(12) . . . . ?
C31 N6 C30 Ir1 152.5(7) . . . . ?
C31 N6 C30 N5 -20.1(13) . . . . ?
C31 C36 C35 C34 2.5(19) . . . . ?
C36 C31 C32 C33 4.1(14) . . . . ?
C36 C35 C34 Cl2 179.2(9) . . . . ?
C36 C35 C34 C33 -1.5(18) . . . . ?
C35 C34 C33 C32 1.7(16) . . . . ?
C34 C33 C32 C31 -3.0(14) . . . . ?
C32 C31 C36 C35 -3.8(17) . . . . ?
C11 N1 C7 C8 -0.4(12) . . . . ?
C11 N1 C7 C6 -179.1(7) . . . . ?
C11 C10 C9 C8 1.7(13) . . . . ?
C10 C9 C8 C7 -1.1(14) . . . . ?
C9 C8 C7 N1 0.4(13) . . . . ?
C9 C8 C7 C6 179.1(8) . . . . ?
C8 C7 C6 C5 1.0(14) . . . . ?
C8 C7 C6 C1 -177.8(8) . . . . ?
C7 N1 C11 C10 1.0(13) . . . . ?
C7 C6 C5 C4 -177.2(9) . . . . ?
C7 C6 C1 Ir1 1.1(9) . . . . ?
C7 C6 C1 C2 179.0(8) . . . . ?
C6 C5 C4 C3 -2.2(15) . . . . ?
C5 C6 C1 Ir1 -177.8(7) . . . . ?
C5 C6 C1 C2 0.2(12) . . . . ?
C5 C4 C3 C2 1.1(15) . . . . ?
C4 C3 C2 C1 0.6(14) . . . . ?
C3 C2 C1 Ir1 176.3(7) . . . . ?
C3 C2 C1 C6 -1.2(13) . . . . ?
C1 C6 C5 C4 1.5(14) . . . . ?
C12 C13 C14 C15 -1.3(13) . . . . ?
C12 C17 C18 N2 -0.1(11) . . . . ?
C12 C17 C18 C19 -179.9(8) . . . . ?
C13 C12 C17 C16 0.1(12) . . . . ?
C13 C12 C17 C18 179.7(7) . . . . ?
C13 C14 C15 C16 0.4(13) . . . . ?
C14 C15 C16 C17 0.8(13) . . . . ?
C15 C16 C17 C12 -1.0(13) . . . . ?
C15 C16 C17 C18 179.4(8) . . . . ?
C16 C17 C18 N2 179.5(8) . . . . ?
C16 C17 C18 C19 -0.3(13) . . . . ?
C17 C12 C13 C14 1.0(12) . . . . ?
C17 C18 C19 C20 -179.0(8) . . . . ?
C18 N2 C22 C21 5.6(13) . . . . ?
C18 C19 C20 C21 0.9(14) . . . . ?
C19 C20 C21 C22 0.1(14) . . . . ?
C20 C21 C22 N2 -3.5(14) . . . . ?
C22 N2 C18 C17 175.8(7) . . . . ?
C22 N2 C18 C19 -4.3(12) . . . . ?
O1A S1A C1A F1A 56.4(7) . . . . ?
O1A S1A C1A F2A -65.0(8) . . . . ?
O1A S1A C1A F3A 175.1(7) . . . . ?
O2A S1A C1A F1A -63.0(8) . . . . ?
O2A S1A C1A F2A 175.7(7) . . . . ?
O2A S1A C1A F3A 55.7(8) . . . . ?
O3A S1A C1A F1A 177.1(6) . . . . ?
O3A S1A C1A F2A 55.8(8) . . . . ?
O3A S1A C1A F3A -64.2(7) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
12 -24 -5 0.1552 12.0002 -24.0112 -5.0003 0.9747 -0.1363 0.1348
2 41 3 0.1205 2.0034 40.9997 3.0003 -0.5687 0.1099 0.8082
-1 42 3 0.1045 -0.9977 42.0022 3.0007 -0.7180 0.1721 0.6796
-11 30 3 0.1624 -11.0015 30.0103 3.0014 -0.9873 0.2663 -0.0048
-2 -1 -18 0.0816 -2.0158 -0.9999 -17.9906 0.2121 0.9655 -0.2794
1 0 18 0.0879 1.0154 0.0007 17.9907 -0.2420 -0.9546 0.2143
-7 -23 14 0.1911 -6.9910 -22.9935 13.9927 -0.1942 -0.7700 -0.5935
-10 -29 -3 0.2099 -10.0063 -28.9926 -2.9986 0.0315 0.1249 -0.9955
-2 -38 -7 0.1506 -2.0067 -37.9999 -6.9981 0.5877 0.1204 -0.7950
10 26 -10 0.2322 9.9954 25.9914 -9.9949 0.2203 0.5292 0.8257
-1 28 14 0.1024 -0.9886 28.0028 13.9944 -0.6848 -0.5034 0.5475
-13 -7 12 0.2037 -12.9948 -6.9882 11.9953 -0.6694 -0.4382 -0.6357
-8 13 16 0.1493 -7.9895 13.0084 15.9936 -0.8069 -0.5902 -0.0232
0 -39 -6 0.1452 -0.0052 -39.0015 -5.9989 0.6763 0.0244 -0.7056

_olex2_date_sample_data_collection 1476866297.99
_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_ea-82
_database_code_depnum_ccdc_archive 'CCDC 1538183'
loop_
_audit_author_name
_audit_author_address
'Vitalii Suslonov'
;Saint-Petersburg State University
Russia
;
_audit_update_record             
;
2018-06-01 deposited with the CCDC.	2019-04-22 downloaded from the CCDC.
;
_audit_creation_date             2018-06-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H24 Cl2 Ir N4, C F3 O3 S'
_chemical_formula_sum            'C37 H24 Cl2 F3 Ir N4 O3 S'
_chemical_formula_weight         924.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ir Cl2 S O3 F3 N4 C26'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.1328(3)
_cell_length_b                   14.0956(4)
_cell_length_c                   22.0626(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.734(2)
_cell_angle_gamma                90
_cell_volume                     3401.55(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5832
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7360
_cell_measurement_theta_min      3.1580
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.205
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94246
_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            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15740
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.663
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -91.00  -58.00   1.0000   23.3900
omega____ theta____ kappa____ phi______ frames
    -      -22.4241 -171.0000  144.0000 33

#__ type_ start__ end____ width___ exp.time_
  2 omega   32.00   82.00   1.0000   23.3900
omega____ theta____ kappa____ phi______ frames
    -       23.3616 -134.0000   27.0000 50

#__ type_ start__ end____ width___ exp.time_
  3 omega   68.00   94.00   1.0000   23.3900
omega____ theta____ kappa____ phi______ frames
    -       23.3616  171.0000  158.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega  -45.00   80.00   1.0000   23.3900
omega____ theta____ kappa____ phi______ frames
    -       23.3616    0.0000  -90.0000 125
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0037775000
_diffrn_orient_matrix_UB_12      -0.0435897000
_diffrn_orient_matrix_UB_13      0.0155767000
_diffrn_orient_matrix_UB_21      0.0150197000
_diffrn_orient_matrix_UB_22      0.0236624000
_diffrn_orient_matrix_UB_23      0.0287687000
_diffrn_orient_matrix_UB_31      -0.0630294000
_diffrn_orient_matrix_UB_32      0.0083034000
_diffrn_orient_matrix_UB_33      -0.0003677000
_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                6519
_reflns_number_total             7603
_reflns_odcompleteness_completeness 96.28
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.525
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7603
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      1.170
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0151P)²+8.8311P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0728
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C15(H15), C22(H22), C28(H28), C13(H13), C35(H35), C36(H36),
 C32(H32), C26(H26), C4(H4), C25(H25), C29(H29), C14(H14), C21(H21), C16(H16),
 C2(H2), C11(H11), C5(H5), C20(H20), C8(H8), C10(H10), C3(H3), C33(H33), C9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.72112(2) 0.11705(2) 0.11805(2) 0.01535(5) Uani 1 1 d . . . . .
Cl1 Cl 1.45376(10) 0.35306(9) 0.14640(6) 0.0279(3) Uani 1 1 d . . . . .
S1A S 0.85882(11) 0.30793(9) -0.05948(6) 0.0250(3) Uani 1 1 d . . . . .
Cl2 Cl 0.25221(13) 0.52573(10) -0.12835(8) 0.0463(4) Uani 1 1 d . . . . .
F3A F 0.6623(2) 0.3336(2) -0.14424(15) 0.0359(7) Uani 1 1 d . . . . .
F2A F 0.8220(3) 0.4068(2) -0.16258(15) 0.0368(8) Uani 1 1 d . . . . .
F1A F 0.8056(3) 0.2559(2) -0.17602(14) 0.0372(7) Uani 1 1 d . . . . .
O3A O 0.8282(3) 0.3920(3) -0.02873(17) 0.0346(9) Uani 1 1 d . . . . .
N2 N 0.6809(3) 0.1768(3) 0.19703(17) 0.0176(8) Uani 1 1 d . . . . .
O2A O 0.9855(3) 0.2986(3) -0.06427(19) 0.0394(10) Uani 1 1 d . . . . .
O1A O 0.8025(4) 0.2223(3) -0.04381(19) 0.0422(10) Uani 1 1 d . . . . .
C18 C 0.6094(4) 0.1237(3) 0.2282(2) 0.0193(9) Uani 1 1 d . . . . .
C19 C 0.5786(4) 0.1579(4) 0.2827(2) 0.0262(11) Uani 1 1 d . . . . .
H19 H 0.5295 0.1205 0.3044 0.031 Uiso 1 1 calc R . . . .
C15 C 0.4694(4) -0.1191(4) 0.1961(2) 0.0287(11) Uani 1 1 d . . . . .
H15 H 0.4205 -0.1634 0.2131 0.034 Uiso 1 1 calc R . . . .
N4 N 0.5118(3) 0.2279(3) 0.03009(18) 0.0206(8) Uani 1 1 d . . . . .
C7 C 0.8665(4) -0.0203(3) 0.0628(2) 0.0195(10) Uani 1 1 d . . . . .
C17 C 0.5722(4) 0.0320(3) 0.1996(2) 0.0195(9) Uani 1 1 d . . . . .
N3 N 0.9316(3) 0.2626(3) 0.11043(18) 0.0215(8) Uani 1 1 d . . . . .
C22 C 0.7205(4) 0.2625(3) 0.2197(2) 0.0224(10) Uani 1 1 d . . . . .
H22 H 0.7703 0.2992 0.1980 0.027 Uiso 1 1 calc R . . . .
N1 N 0.7648(3) 0.0358(3) 0.04785(17) 0.0165(8) Uani 1 1 d . . . . .
C28 C 1.2150(4) 0.3891(3) 0.0993(2) 0.0239(10) Uani 1 1 d . . . . .
H28 H 1.2430 0.4413 0.0785 0.029 Uiso 1 1 calc R . . . .
C30 C 0.5833(4) 0.1849(3) 0.0639(2) 0.0194(9) Uani 1 1 d . . . . .
C13 C 0.5796(4) -0.0754(3) 0.1164(2) 0.0201(9) Uani 1 1 d . . . . .
H13 H 0.6052 -0.0905 0.0788 0.024 Uiso 1 1 calc R . . . .
C12 C 0.6138(4) 0.0120(3) 0.1448(2) 0.0175(9) Uani 1 1 d . . . . .
C35 C 0.2608(4) 0.3678(4) -0.0583(2) 0.0267(11) Uani 1 1 d . . . . .
H35 H 0.1740 0.3700 -0.0669 0.032 Uiso 1 1 calc R . . . .
C24 C 1.0551(4) 0.2925(3) 0.1220(2) 0.0205(10) Uani 1 1 d . . . . .
C36 C 0.3212(4) 0.2968(3) -0.0217(2) 0.0245(10) Uani 1 1 d . . . . .
H36 H 0.2766 0.2486 -0.0054 0.029 Uiso 1 1 calc R . . . .
C32 C 0.5159(4) 0.3649(3) -0.0329(2) 0.0249(11) Uani 1 1 d . . . . .
H32 H 0.6027 0.3635 -0.0239 0.030 Uiso 1 1 calc R . . . .
C26 C 1.2592(4) 0.2604(3) 0.1724(2) 0.0242(10) Uani 1 1 d . . . . .
H26 H 1.3169 0.2250 0.2007 0.029 Uiso 1 1 calc R . . . .
C27 C 1.2974(4) 0.3333(3) 0.1389(2) 0.0225(10) Uani 1 1 d . . . . .
C4 C 1.1010(4) -0.0395(4) 0.2088(2) 0.0282(11) Uani 1 1 d . . . . .
H4 H 1.1779 -0.0683 0.2239 0.034 Uiso 1 1 calc R . . . .
C1 C 0.8740(4) 0.0479(3) 0.1650(2) 0.0155(9) Uani 1 1 d . . . . .
C25 C 1.1357(4) 0.2394(3) 0.1643(2) 0.0246(10) Uani 1 1 d . . . . .
H25 H 1.1070 0.1898 0.1871 0.029 Uiso 1 1 calc R . . . .
C29 C 1.0915(4) 0.3679(3) 0.0903(2) 0.0225(10) Uani 1 1 d . . . . .
H29 H 1.0335 0.4044 0.0629 0.027 Uiso 1 1 calc R . . . .
C31 C 0.4490(4) 0.2968(3) -0.0089(2) 0.0184(9) Uani 1 1 d . . . . .
C14 C 0.5098(4) -0.1401(3) 0.1415(2) 0.0251(11) Uani 1 1 d . . . . .
H14 H 0.4891 -0.1991 0.1215 0.030 Uiso 1 1 calc R . . . .
C23 C 0.8452(4) 0.2146(3) 0.1078(2) 0.0199(10) Uani 1 1 d . . . . .
C21 C 0.6914(4) 0.2990(3) 0.2734(2) 0.0250(11) Uani 1 1 d . . . . .
H21 H 0.7207 0.3596 0.2881 0.030 Uiso 1 1 calc R . . . .
C16 C 0.5011(4) -0.0334(4) 0.2256(2) 0.0257(11) Uani 1 1 d . . . . .
H16 H 0.4750 -0.0190 0.2632 0.031 Uiso 1 1 calc R . . . .
C1A C 0.7846(4) 0.3263(4) -0.1394(2) 0.0271(11) Uani 1 1 d . . . . .
C2 C 0.9334(4) 0.0601(3) 0.2259(2) 0.0213(10) Uani 1 1 d . . . . .
H2 H 0.8968 0.0981 0.2531 0.026 Uiso 1 1 calc R . . . .
C11 C 0.6994(4) 0.0324(3) -0.0097(2) 0.0206(10) Uani 1 1 d . . . . .
H11 H 0.6295 0.0720 -0.0199 0.025 Uiso 1 1 calc R . . . .
C5 C 1.0440(4) -0.0541(3) 0.1482(2) 0.0256(11) Uani 1 1 d . . . . .
H5 H 1.0806 -0.0933 0.1217 0.031 Uiso 1 1 calc R . . . .
C6 C 0.9313(4) -0.0102(3) 0.1266(2) 0.0197(10) Uani 1 1 d . . . . .
C20 C 0.6190(4) 0.2458(4) 0.3052(2) 0.0265(11) Uani 1 1 d . . . . .
H20 H 0.5975 0.2695 0.3420 0.032 Uiso 1 1 calc R . . . .
C8 C 0.9002(4) -0.0803(3) 0.0189(2) 0.0250(11) Uani 1 1 d . . . . .
H8 H 0.9705 -0.1194 0.0294 0.030 Uiso 1 1 calc R . . . .
C10 C 0.7295(4) -0.0261(3) -0.0551(2) 0.0257(11) Uani 1 1 d . . . . .
H10 H 0.6813 -0.0272 -0.0954 0.031 Uiso 1 1 calc R . . . .
C34 C 0.3284(4) 0.4357(3) -0.0820(2) 0.0264(11) Uani 1 1 d . . . . .
C3 C 1.0465(4) 0.0169(3) 0.2475(2) 0.0276(11) Uani 1 1 d . . . . .
H3 H 1.0863 0.0262 0.2890 0.033 Uiso 1 1 calc R . . . .
C33 C 0.4550(5) 0.4352(4) -0.0702(3) 0.0310(12) Uani 1 1 d . . . . .
H33 H 0.4993 0.4825 -0.0874 0.037 Uiso 1 1 calc R . . . .
C9 C 0.8319(4) -0.0831(4) -0.0397(2) 0.0264(11) Uani 1 1 d . . . . .
H9 H 0.8550 -0.1241 -0.0697 0.032 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 N2 2.059(4) . ?
Ir1 N1 2.056(4) . ?
Ir1 C30 2.003(5) . ?
Ir1 C12 2.056(4) . ?
Ir1 C1 2.064(4) . ?
Ir1 C23 1.992(5) . ?
Cl1 C27 1.740(4) . ?
S1A O3A 1.438(4) . ?
S1A O2A 1.440(4) . ?
S1A O1A 1.432(4) . ?
S1A C1A 1.821(5) . ?
Cl2 C34 1.747(5) . ?
F3A C1A 1.349(5) . ?
F2A C1A 1.342(6) . ?
F1A C1A 1.328(6) . ?
N2 C18 1.367(6) . ?
N2 C22 1.350(6) . ?
C18 C19 1.397(6) . ?
C18 C17 1.463(6) . ?
C19 C20 1.379(7) . ?
C15 C14 1.394(7) . ?
C15 C16 1.387(7) . ?
N4 C30 1.156(6) . ?
N4 C31 1.396(6) . ?
C7 N1 1.370(6) . ?
C7 C6 1.465(7) . ?
C7 C8 1.390(6) . ?
C17 C12 1.403(6) . ?
C17 C16 1.405(6) . ?
N3 C24 1.416(6) . ?
N3 C23 1.168(6) . ?
C22 C21 1.383(6) . ?
N1 C11 1.342(6) . ?
C28 C27 1.388(7) . ?
C28 C29 1.384(6) . ?
C13 C12 1.402(6) . ?
C13 C14 1.379(6) . ?
C35 C36 1.380(6) . ?
C35 C34 1.380(7) . ?
C24 C25 1.387(7) . ?
C24 C29 1.374(6) . ?
C36 C31 1.399(6) . ?
C32 C31 1.379(6) . ?
C32 C33 1.382(7) . ?
C26 C27 1.377(7) . ?
C26 C25 1.385(7) . ?
C4 C5 1.383(7) . ?
C4 C3 1.387(7) . ?
C1 C2 1.393(6) . ?
C1 C6 1.412(6) . ?
C21 C20 1.384(7) . ?
C2 C3 1.401(6) . ?
C11 C10 1.385(6) . ?
C5 C6 1.401(6) . ?
C8 C9 1.372(7) . ?
C10 C9 1.384(7) . ?
C34 C33 1.384(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ir1 C1 93.29(16) . . ?
N1 Ir1 N2 170.02(14) . . ?
N1 Ir1 C12 92.67(16) . . ?
N1 Ir1 C1 80.02(16) . . ?
C30 Ir1 N2 92.63(16) . . ?
C30 Ir1 N1 94.55(17) . . ?
C30 Ir1 C12 95.35(17) . . ?
C30 Ir1 C1 173.14(18) . . ?
C12 Ir1 N2 79.75(16) . . ?
C12 Ir1 C1 89.13(16) . . ?
C23 Ir1 N2 94.51(16) . . ?
C23 Ir1 N1 91.87(16) . . ?
C23 Ir1 C30 94.16(18) . . ?
C23 Ir1 C12 169.10(18) . . ?
C23 Ir1 C1 81.91(17) . . ?
O3A S1A O2A 115.5(2) . . ?
O3A S1A C1A 103.6(2) . . ?
O2A S1A C1A 102.5(2) . . ?
O1A S1A O3A 115.4(2) . . ?
O1A S1A O2A 114.8(2) . . ?
O1A S1A C1A 102.3(2) . . ?
C18 N2 Ir1 116.1(3) . . ?
C22 N2 Ir1 124.9(3) . . ?
C22 N2 C18 119.0(4) . . ?
N2 C18 C19 120.2(4) . . ?
N2 C18 C17 114.3(4) . . ?
C19 C18 C17 125.5(4) . . ?
C20 C19 C18 120.3(5) . . ?
C16 C15 C14 119.7(5) . . ?
C30 N4 C31 165.5(5) . . ?
N1 C7 C6 114.3(4) . . ?
N1 C7 C8 120.1(4) . . ?
C8 C7 C6 125.6(4) . . ?
C12 C17 C18 115.9(4) . . ?
C12 C17 C16 121.5(4) . . ?
C16 C17 C18 122.6(4) . . ?
C23 N3 C24 160.9(4) . . ?
N2 C22 C21 122.5(5) . . ?
C7 N1 Ir1 116.2(3) . . ?
C11 N1 Ir1 124.8(3) . . ?
C11 N1 C7 119.0(4) . . ?
C29 C28 C27 119.4(4) . . ?
N4 C30 Ir1 173.7(4) . . ?
C14 C13 C12 121.9(4) . . ?
C17 C12 Ir1 113.9(3) . . ?
C13 C12 Ir1 128.9(3) . . ?
C13 C12 C17 117.1(4) . . ?
C36 C35 C34 119.0(4) . . ?
C25 C24 N3 116.4(4) . . ?
C29 C24 N3 120.5(4) . . ?
C29 C24 C25 123.0(4) . . ?
C35 C36 C31 119.0(4) . . ?
C31 C32 C33 119.2(4) . . ?
C27 C26 C25 119.3(4) . . ?
C28 C27 Cl1 120.1(4) . . ?
C26 C27 Cl1 118.2(4) . . ?
C26 C27 C28 121.7(4) . . ?
C5 C4 C3 120.4(4) . . ?
C2 C1 Ir1 128.7(3) . . ?
C2 C1 C6 117.6(4) . . ?
C6 C1 Ir1 113.3(3) . . ?
C26 C25 C24 118.2(4) . . ?
C24 C29 C28 118.2(4) . . ?
N4 C31 C36 119.9(4) . . ?
C32 C31 N4 118.5(4) . . ?
C32 C31 C36 121.6(4) . . ?
C13 C14 C15 120.2(4) . . ?
N3 C23 Ir1 167.4(4) . . ?
C22 C21 C20 118.9(4) . . ?
C15 C16 C17 119.6(4) . . ?
F3A C1A S1A 110.9(3) . . ?
F2A C1A S1A 111.9(4) . . ?
F2A C1A F3A 106.6(4) . . ?
F1A C1A S1A 112.5(3) . . ?
F1A C1A F3A 107.4(4) . . ?
F1A C1A F2A 107.3(4) . . ?
C1 C2 C3 120.6(5) . . ?
N1 C11 C10 122.9(4) . . ?
C4 C5 C6 118.9(5) . . ?
C1 C6 C7 115.9(4) . . ?
C5 C6 C7 122.2(4) . . ?
C5 C6 C1 121.9(4) . . ?
C19 C20 C21 119.1(5) . . ?
C9 C8 C7 120.0(4) . . ?
C9 C10 C11 117.9(5) . . ?
C35 C34 Cl2 119.1(4) . . ?
C35 C34 C33 122.2(4) . . ?
C33 C34 Cl2 118.7(4) . . ?
C4 C3 C2 120.6(5) . . ?
C32 C33 C34 119.0(5) . . ?
C8 C9 C10 120.1(5) . . ?

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

data_ea-100
_database_code_depnum_ccdc_archive 'CCDC 1538186'
loop_
_audit_author_name
_audit_author_address
'Vitalii Suslonov'
;Saint-Petersburg State University
Russia
;
_audit_update_record             
;
2018-06-01 deposited with the CCDC.	2019-04-22 downloaded from the CCDC.
;
_audit_creation_date             2018-05-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H25 Cl2 Ir N5, C1 F3 O3 S1'
_chemical_formula_sum            'C37 H25 Cl2 F3 Ir N5 O3 S'
_chemical_formula_weight         939.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ir C36 H26 N5'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   11.3436(7)
_cell_length_b                   22.3709(10)
_cell_length_c                   13.9967(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.676(6)
_cell_angle_gamma                90
_cell_volume                     3540.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6390
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.1780
_cell_measurement_theta_min      3.2670
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.043
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72490
_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            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23108
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.875
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -52.00   18.00   1.0000   69.5200
omega____ theta____ kappa____ phi______ frames
    -      -22.4241   77.0000 -180.0000 70

#__ type_ start__ end____ width___ exp.time_
  2 omega   72.00   99.00   1.0000   69.5200
omega____ theta____ kappa____ phi______ frames
    -       23.3616  178.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega  -28.00   91.00   1.0000   69.5200
omega____ theta____ kappa____ phi______ frames
    -       23.3616    0.0000  -90.0000 119

#__ type_ start__ end____ width___ exp.time_
  4 omega   64.00   99.00   1.0000   69.5200
omega____ theta____ kappa____ phi______ frames
    -       23.3616  178.0000  120.0000 35

#__ type_ start__ end____ width___ exp.time_
  5 omega  -15.00   43.00   1.0000   69.5200
omega____ theta____ kappa____ phi______ frames
    -      -22.4241   19.0000  120.0000 58

#__ type_ start__ end____ width___ exp.time_
  6 omega  -36.00  -14.00   1.0000   69.5200
omega____ theta____ kappa____ phi______ frames
    -      -22.4241  -90.0000   -4.0000 22
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0312061000
_diffrn_orient_matrix_UB_12      -0.0173553000
_diffrn_orient_matrix_UB_13      0.0361889000
_diffrn_orient_matrix_UB_21      0.0068402000
_diffrn_orient_matrix_UB_22      -0.0231792000
_diffrn_orient_matrix_UB_23      -0.0337028000
_diffrn_orient_matrix_UB_31      0.0539102000
_diffrn_orient_matrix_UB_32      0.0129433000
_diffrn_orient_matrix_UB_33      -0.0119623000
_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                6736
_reflns_number_total             8132
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         3.659
_refine_diff_density_min         -2.323
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         8132
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0714
_refine_ls_restrained_S_all      1.137
_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)+(0.0449P)²+51.2724P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1589
_refine_ls_wR_factor_ref         0.1687
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O1C) = Uanis(O2C) = Uanis(O3C) = Uanis(C1C) = Uanis(F3C) = Uanis(F2C) =
Uanis(F1C) = Uanis(S1C)
Uanis(F2A) = Uanis(O2A) = Uanis(C1A) = Uanis(F3A) = Uanis(O3A) = Uanis(S1A) =
Uanis(F1A) = Uanis(O1A) = Uanis(F2B) = Uanis(O1B) = Uanis(C1B) = Uanis(F1B) =
Uanis(O3B) = Uanis(S1B) = Uanis(O2B) = Uanis(F3B)
3. Others
 Fixed Sof: F2A(0.4793) O2A(0.4793) C1A(0.4793) F3A(0.4793) O3A(0.4793)
 S1A(0.4793) F1A(0.4793) O1A(0.4793) F2B(0.1159) O1B(0.1159) C1B(0.1159)
 F1B(0.1159) O3B(0.1159) S1B(0.1159) F3B(0.1159) O2B(0.1159) S1C(0.4048)
 O1C(0.4048) O2C(0.4048) O3C(0.4048) C1C(0.4048) F3C(0.4048) F2C(0.4048)
 F1C(0.4048)
4.a Free rotating group:
 F2A(O2A,C1A,F3A,O3A,S1A,F1A,O1A), F2B(O1B,C1B,F1B,O3B,S1B,F3B,O2B), S1C(O1C,
 O2C,O3C,C1C,F3C,F2C,F1C)
4.b Aromatic/amide H refined with riding coordinates:
 C13(H13), N4(H4), C36(H36), C21(H21), C3(H3), C15(H15), C19(H19), C11(H11),
 C25(H25), C32(H32), C35(H35), C5(H5), C8(H8), C10(H10), C33(H33), C9(H9),
 C20(H20), C22(H22), C2(H2), C4(H4A), C26(H26), C29(H29), C28(H28)
4.c X=CH2 refined with riding coordinates:
 N3(H3A,H3B)
;

# start Validation Reply Form
_vrf_PLAT971_ea-100              
;
PROBLEM: Check Calcd Resid. Dens.  0.22A   From O2B             3.72 eA-3  
RESPONSE: 
The peaks of the residual electron density are caused by the presence of 
strong disordering in the structure. Unfortunately, numerous attempts to 
get the better result were unsuccessful.
;
_vrf_PLAT972_ea-100              
;
PROBLEM: Check Calcd Resid. Dens.  0.70A   From Ir1            -2.66 eA-3  
RESPONSE: 
Caused by systemic problems as a result of disordering.
;
# end Validation Reply Form

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.22424(3) 0.62039(2) 0.11723(3) 0.03642(13) Uani 1 1 d . . . . .
Cl2 Cl -0.2221(3) 0.39362(15) 0.4776(3) 0.0761(10) Uani 1 1 d . . . . .
Cl1 Cl 0.9637(2) 0.66289(12) 0.3619(2) 0.0536(6) Uani 1 1 d . . . . .
N1 N 0.1588(7) 0.6971(3) 0.1742(5) 0.0366(17) Uani 1 1 d . . . . .
C12 C 0.3185(7) 0.6692(3) 0.0266(6) 0.0306(17) Uani 1 1 d . . . . .
C30 C 0.1281(10) 0.5695(4) 0.1980(8) 0.049(3) Uani 1 1 d . . . . .
C7 C 0.0647(9) 0.7226(4) 0.1219(7) 0.039(2) Uani 1 1 d . . . . .
N5 N 0.0637(8) 0.5392(4) 0.2349(7) 0.047(2) Uani 1 1 d . . . . .
C14 C 0.4130(9) 0.7568(4) -0.0393(9) 0.051(3) Uani 1 1 d . . . . .
C34 C -0.1378(9) 0.4365(4) 0.4053(8) 0.045(2) Uani 1 1 d . . . . .
C18 C 0.3547(7) 0.5700(4) -0.0355(6) 0.0312(18) Uani 1 1 d . . . . .
C13 C 0.3377(8) 0.7312(4) 0.0243(7) 0.039(2) Uani 1 1 d . . . . .
H13 H 0.2990 0.7563 0.0666 0.046 Uiso 1 1 calc R . . . .
C1 C 0.0764(8) 0.6334(4) 0.0231(7) 0.037(2) Uani 1 1 d . . . . .
C17 C 0.3767(8) 0.6343(4) -0.0393(7) 0.0352(19) Uani 1 1 d . . . . .
N4 N 0.4633(9) 0.6551(4) 0.2108(6) 0.053(2) Uani 1 1 d . . . . .
H4 H 0.4414 0.6882 0.1802 0.064 Uiso 1 1 calc R . . . .
C36 C -0.1246(10) 0.5020(6) 0.2719(9) 0.060(3) Uani 1 1 d . . . . .
H36 H -0.1610 0.5235 0.2189 0.071 Uiso 1 1 calc R . . . .
C21 C 0.3064(10) 0.4508(4) -0.0120(9) 0.058(3) Uani 1 1 d . . . . .
H21 H 0.2893 0.4098 -0.0018 0.069 Uiso 1 1 calc R . . . .
C3 C -0.0708(10) 0.6156(5) -0.1086(8) 0.051(3) Uani 1 1 d . . . . .
H3 H -0.0994 0.5911 -0.1609 0.061 Uiso 1 1 calc R . . . .
C6 C 0.0149(9) 0.6868(4) 0.0415(7) 0.039(2) Uani 1 1 d . . . . .
C15 C 0.4702(11) 0.7214(5) -0.1009(10) 0.063(3) Uani 1 1 d . . . . .
H15 H 0.5224 0.7391 -0.1424 0.075 Uiso 1 1 calc R . . . .
C19 C 0.3987(8) 0.5276(4) -0.0968(7) 0.038(2) Uani 1 1 d . . . . .
H19 H 0.4458 0.5397 -0.1465 0.045 Uiso 1 1 calc R . . . .
C11 C 0.2057(10) 0.7253(4) 0.2540(7) 0.044(2) Uani 1 1 d . . . . .
H11 H 0.2691 0.7068 0.2914 0.053 Uiso 1 1 calc R . . . .
C23 C 0.3780(10) 0.6136(4) 0.2101(8) 0.047(2) Uani 1 1 d . . . . .
C25 C 0.6646(13) 0.6788(6) 0.1957(11) 0.072(4) Uani 1 1 d . . . . .
H25 H 0.6405 0.6932 0.1334 0.086 Uiso 1 1 calc R . . . .
C32 C 0.0488(9) 0.4737(5) 0.3695(9) 0.055(3) Uani 1 1 d . . . . .
H32 H 0.1318 0.4760 0.3844 0.066 Uiso 1 1 calc R . . . .
C35 C -0.1928(10) 0.4674(6) 0.3296(10) 0.067(4) Uani 1 1 d . . . . .
H35 H -0.2762 0.4653 0.3165 0.080 Uiso 1 1 calc R . . . .
C5 C -0.0861(9) 0.7032(5) -0.0150(8) 0.047(2) Uani 1 1 d . . . . .
H5 H -0.1255 0.7394 -0.0021 0.056 Uiso 1 1 calc R . . . .
C27 C 0.8169(9) 0.6608(4) 0.3207(7) 0.041(2) Uani 1 1 d . . . . .
C8 C 0.0245(9) 0.7783(4) 0.1491(7) 0.043(2) Uani 1 1 d . . . . .
H8 H -0.0392 0.7969 0.1121 0.052 Uiso 1 1 calc R . . . .
C10 C 0.1653(10) 0.7797(4) 0.2832(7) 0.047(2) Uani 1 1 d . . . . .
H10 H 0.1992 0.7979 0.3403 0.057 Uiso 1 1 calc R . . . .
C24 C 0.5822(10) 0.6560(4) 0.2513(7) 0.045(2) Uani 1 1 d . . . . .
C33 C -0.0212(10) 0.4389(5) 0.4246(9) 0.059(3) Uani 1 1 d . . . . .
H33 H 0.0148 0.4166 0.4768 0.071 Uiso 1 1 calc R . . . .
C9 C 0.0761(11) 0.8070(5) 0.2290(7) 0.050(3) Uani 1 1 d . . . . .
H9 H 0.0496 0.8455 0.2460 0.061 Uiso 1 1 calc R . . . .
C20 C 0.3731(9) 0.4681(5) -0.0844(8) 0.047(2) Uani 1 1 d . . . . .
H20 H 0.4018 0.4389 -0.1262 0.057 Uiso 1 1 calc R . . . .
N3 N 0.4038(10) 0.5646(5) 0.2575(8) 0.071(3) Uani 1 1 d . . . . .
H3A H 0.4743 0.5601 0.2878 0.085 Uiso 1 1 calc R . . . .
H3B H 0.3508 0.5360 0.2592 0.085 Uiso 1 1 calc R . . . .
C16 C 0.4525(10) 0.6593(5) -0.1032(8) 0.048(3) Uani 1 1 d . . . . .
C31 C -0.0047(8) 0.5045(4) 0.2929(7) 0.039(2) Uani 1 1 d . . . . .
C22 C 0.2648(10) 0.4945(4) 0.0457(9) 0.052(3) Uani 1 1 d . . . . .
H22 H 0.2173 0.4829 0.0953 0.063 Uiso 1 1 calc R . . . .
C2 C 0.0278(10) 0.5985(5) -0.0540(8) 0.049(3) Uani 1 1 d . . . . .
H2 H 0.0651 0.5619 -0.0682 0.058 Uiso 1 1 calc R . . . .
C4 C -0.1300(10) 0.6668(6) -0.0906(8) 0.055(3) Uani 1 1 d . . . . .
H4A H -0.1998 0.6776 -0.1289 0.066 Uiso 1 1 calc R . . . .
C26 C 0.7801(13) 0.6811(6) 0.2280(10) 0.070(4) Uani 1 1 d . . . . .
H26 H 0.8366 0.6965 0.1880 0.085 Uiso 1 1 calc R . . . .
C29 C 0.6127(10) 0.6373(6) 0.3414(9) 0.060(3) Uani 1 1 d . . . . .
H29 H 0.5545 0.6233 0.3812 0.072 Uiso 1 1 calc R . . . .
C28 C 0.7282(10) 0.6389(6) 0.3738(7) 0.052(3) Uani 1 1 d . . . . .
H28 H 0.7499 0.6241 0.4365 0.062 Uiso 1 1 calc R . . . .
N2 N 0.2881(7) 0.5526(3) 0.0352(6) 0.0384(18) Uani 1 1 d . . . . .
F2A F 0.4283(9) 0.3181(3) 0.4083(7) 0.0709(14) Uani 0.4793 1 d . . P A 1
O2A O 0.5102(6) 0.4306(4) 0.3269(7) 0.0709(14) Uani 0.4793 1 d G . P A 1
C1A C 0.3555(6) 0.3483(2) 0.3466(5) 0.0709(14) Uani 0.4793 1 d G . P A 1
F3A F 0.3657(10) 0.3241(3) 0.2590(6) 0.0709(14) Uani 0.4793 1 d G . P A 1
O3A O 0.3616(9) 0.4452(3) 0.4416(5) 0.0709(14) Uani 0.4793 1 d G . P A 1
S1A S 0.3865(6) 0.4268(2) 0.3462(4) 0.0709(14) Uani 0.4793 1 d G . P A 1
F1A F 0.2448(7) 0.3370(3) 0.3687(7) 0.0709(14) Uani 0.4793 1 d G . P A 1
O1A O 0.3045(8) 0.4483(3) 0.2702(6) 0.0709(14) Uani 0.4793 1 d G . P A 1
F2B F 0.274(4) 0.3171(16) 0.215(3) 0.0709(14) Uani 0.1159 1 d . . P B -2
O1B O 0.233(4) 0.3725(18) 0.400(3) 0.0709(14) Uani 0.1159 1 d G . P B -2
C1B C 0.362(3) 0.3466(12) 0.263(2) 0.0709(14) Uani 0.1159 1 d G . P B -2
F1B F 0.428(4) 0.3057(14) 0.315(3) 0.0709(14) Uani 0.1159 1 d G . P B -2
O3B O 0.251(4) 0.4450(15) 0.272(3) 0.0709(14) Uani 0.1159 1 d G . P B -2
S1B S 0.310(3) 0.4036(12) 0.339(2) 0.0709(14) Uani 0.1159 1 d G . P B -2
F3B F 0.431(4) 0.3690(17) 0.198(3) 0.0709(14) Uani 0.1159 1 d G . P B -2
O2B O 0.418(4) 0.4253(17) 0.388(3) 0.0709(14) Uani 0.1159 1 d G . P B -2
S1C S 0.3328(9) 0.3883(4) 0.3239(7) 0.099(3) Uani 0.4048 1 d . . P C 3
O1C O 0.2900(13) 0.4290(6) 0.2488(8) 0.099(3) Uani 0.4048 1 d G . P C 3
O2C O 0.2464(11) 0.3694(6) 0.3880(10) 0.099(3) Uani 0.4048 1 d G . P C 3
O3C O 0.4121(13) 0.3422(4) 0.2956(10) 0.099(3) Uani 0.4048 1 d G . P C 3
C1C C 0.4322(10) 0.4364(4) 0.4020(7) 0.099(3) Uani 0.4048 1 d G . P C 3
F3C F 0.4819(13) 0.4064(6) 0.4776(8) 0.099(3) Uani 0.4048 1 d G . P C 3
F2C F 0.5204(11) 0.4589(6) 0.3551(10) 0.099(3) Uani 0.4048 1 d G . P C 3
F1C F 0.3745(14) 0.4829(5) 0.4364(10) 0.099(3) Uani 0.4048 1 d G . P C 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 N1 2.056(7) . ?
Ir1 C12 2.041(8) . ?
Ir1 C30 1.992(10) . ?
Ir1 C1 2.067(10) . ?
Ir1 C23 2.094(12) . ?
Ir1 N2 2.069(7) . ?
Cl2 C34 1.736(9) . ?
Cl1 C27 1.718(11) . ?
N1 C7 1.369(13) . ?
N1 C11 1.354(13) . ?
C12 C13 1.405(11) . ?
C12 C17 1.413(12) . ?
C30 N5 1.148(12) . ?
C7 C6 1.457(14) . ?
C7 C8 1.392(13) . ?
N5 C31 1.403(12) . ?
C14 C13 1.405(13) . ?
C14 C15 1.372(16) . ?
C34 C35 1.372(17) . ?
C34 C33 1.329(15) . ?
C18 C17 1.460(12) . ?
C18 C19 1.399(12) . ?
C18 N2 1.351(11) . ?
C1 C6 1.416(13) . ?
C1 C2 1.408(14) . ?
C17 C16 1.406(13) . ?
N4 C23 1.340(14) . ?
N4 C24 1.421(14) . ?
C36 C35 1.397(15) . ?
C36 C31 1.369(14) . ?
C21 C20 1.369(15) . ?
C21 C22 1.376(13) . ?
C3 C2 1.357(17) . ?
C3 C4 1.363(17) . ?
C6 C5 1.387(15) . ?
C15 C16 1.405(15) . ?
C19 C20 1.378(14) . ?
C11 C10 1.373(13) . ?
C23 N3 1.303(13) . ?
C25 C24 1.362(17) . ?
C25 C26 1.352(19) . ?
C32 C33 1.389(14) . ?
C32 C31 1.374(15) . ?
C5 C4 1.394(16) . ?
C27 C26 1.405(16) . ?
C27 C28 1.389(14) . ?
C8 C9 1.377(15) . ?
C10 C9 1.358(16) . ?
C24 C29 1.347(16) . ?
C22 N2 1.335(11) . ?
C29 C28 1.351(16) . ?
F2A C1A 1.3291 . ?
O2A S1A 1.4529 . ?
C1A F3A 1.3531 . ?
C1A S1A 1.7927 . ?
C1A F1A 1.3413 . ?
O3A S1A 1.4467 . ?
S1A O1A 1.4380 . ?
F2B C1B 1.3286 . ?
O1B S1B 1.4525 . ?
C1B F1B 1.3536 . ?
C1B S1B 1.7921 . ?
C1B F3B 1.3411 . ?
O3B S1B 1.4475 . ?
S1B O2B 1.4382 . ?
S1C O1C 1.4447 . ?
S1C O2C 1.4455 . ?
S1C O3C 1.4450 . ?
S1C C1C 1.8510 . ?
C1C F3C 1.3383 . ?
C1C F2C 1.3385 . ?
C1C F1C 1.3384 . ?

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 C1 80.2(3) . . ?
N1 Ir1 C23 97.4(3) . . ?
N1 Ir1 N2 168.8(3) . . ?
C12 Ir1 N1 91.1(3) . . ?
C12 Ir1 C1 88.1(3) . . ?
C12 Ir1 C23 88.4(4) . . ?
C12 Ir1 N2 79.8(3) . . ?
C30 Ir1 N1 91.4(3) . . ?
C30 Ir1 C12 176.1(4) . . ?
C30 Ir1 C1 89.4(4) . . ?
C30 Ir1 C23 94.2(5) . . ?
C30 Ir1 N2 97.4(3) . . ?
C1 Ir1 C23 175.7(4) . . ?
C1 Ir1 N2 93.0(3) . . ?
N2 Ir1 C23 88.8(4) . . ?
C7 N1 Ir1 115.5(6) . . ?
C11 N1 Ir1 125.5(7) . . ?
C11 N1 C7 118.9(8) . . ?
C13 C12 Ir1 129.2(7) . . ?
C13 C12 C17 116.7(8) . . ?
C17 C12 Ir1 113.9(6) . . ?
N5 C30 Ir1 171.8(11) . . ?
N1 C7 C6 114.9(8) . . ?
N1 C7 C8 119.1(9) . . ?
C8 C7 C6 126.1(10) . . ?
C30 N5 C31 171.3(12) . . ?
C15 C14 C13 120.3(9) . . ?
C35 C34 Cl2 119.4(8) . . ?
C33 C34 Cl2 119.4(9) . . ?
C33 C34 C35 121.2(10) . . ?
C19 C18 C17 125.1(8) . . ?
N2 C18 C17 114.7(7) . . ?
N2 C18 C19 120.2(8) . . ?
C14 C13 C12 121.4(9) . . ?
C6 C1 Ir1 112.9(7) . . ?
C2 C1 Ir1 131.0(8) . . ?
C2 C1 C6 116.0(10) . . ?
C12 C17 C18 115.5(7) . . ?
C16 C17 C12 122.5(8) . . ?
C16 C17 C18 122.0(8) . . ?
C23 N4 C24 132.4(10) . . ?
C31 C36 C35 119.1(11) . . ?
C20 C21 C22 118.1(9) . . ?
C2 C3 C4 121.9(11) . . ?
C1 C6 C7 115.9(9) . . ?
C5 C6 C7 123.0(9) . . ?
C5 C6 C1 121.1(10) . . ?
C14 C15 C16 120.8(10) . . ?
C20 C19 C18 119.3(9) . . ?
N1 C11 C10 122.7(10) . . ?
N4 C23 Ir1 121.2(8) . . ?
N3 C23 Ir1 121.3(9) . . ?
N3 C23 N4 116.5(11) . . ?
C26 C25 C24 121.0(13) . . ?
C31 C32 C33 118.6(10) . . ?
C34 C35 C36 119.2(10) . . ?
C6 C5 C4 120.3(11) . . ?
C26 C27 Cl1 120.6(9) . . ?
C28 C27 Cl1 123.7(8) . . ?
C28 C27 C26 115.8(11) . . ?
C9 C8 C7 120.8(10) . . ?
C9 C10 C11 118.9(10) . . ?
C25 C24 N4 116.8(10) . . ?
C29 C24 N4 122.2(11) . . ?
C29 C24 C25 121.0(12) . . ?
C34 C33 C32 121.0(11) . . ?
C10 C9 C8 119.5(9) . . ?
C21 C20 C19 120.1(9) . . ?
C15 C16 C17 118.2(10) . . ?
C36 C31 N5 119.0(10) . . ?
C36 C31 C32 121.0(9) . . ?
C32 C31 N5 120.0(9) . . ?
N2 C22 C21 123.2(9) . . ?
C3 C2 C1 121.9(10) . . ?
C3 C4 C5 118.7(11) . . ?
C25 C26 C27 120.2(12) . . ?
C24 C29 C28 118.3(11) . . ?
C29 C28 C27 123.7(11) . . ?
C18 N2 Ir1 115.9(6) . . ?
C22 N2 Ir1 124.8(6) . . ?
C22 N2 C18 119.2(8) . . ?
F2A C1A F3A 106.9 . . ?
F2A C1A S1A 112.8 . . ?
F2A C1A F1A 107.4 . . ?
F3A C1A S1A 111.0 . . ?
F1A C1A F3A 106.5 . . ?
F1A C1A S1A 111.9 . . ?
O2A S1A C1A 104.5 . . ?
O3A S1A O2A 114.8 . . ?
O3A S1A C1A 102.8 . . ?
O1A S1A O2A 114.8 . . ?
O1A S1A C1A 102.4 . . ?
O1A S1A O3A 115.1 . . ?
F2B C1B F1B 106.9 . . ?
F2B C1B S1B 112.7 . . ?
F2B C1B F3B 107.4 . . ?
F1B C1B S1B 110.9 . . ?
F3B C1B F1B 106.5 . . ?
F3B C1B S1B 112.0 . . ?
O1B S1B C1B 104.5 . . ?
O3B S1B O1B 114.9 . . ?
O3B S1B C1B 102.8 . . ?
O2B S1B O1B 114.8 . . ?
O2B S1B C1B 102.4 . . ?
O2B S1B O3B 115.1 . . ?
O1C S1C O2C 115.5 . . ?
O1C S1C O3C 115.5 . . ?
O1C S1C C1C 102.4 . . ?
O2C S1C C1C 102.4 . . ?
O3C S1C O2C 115.5 . . ?
O3C S1C C1C 102.4 . . ?
F3C C1C S1C 111.9 . . ?
F3C C1C F2C 107.0 . . ?
F3C C1C F1C 106.9 . . ?
F2C C1C S1C 111.9 . . ?
F1C C1C S1C 111.9 . . ?
F1C C1C F2C 107.0 . . ?

_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_ea-69
_database_code_depnum_ccdc_archive 'CCDC 1538185'
loop_
_audit_author_name
_audit_author_address
'Vitalii Suslonov'
;Saint-Petersburg State University
Russia
;
_audit_update_record             
;
2018-06-01 deposited with the CCDC.	2019-04-22 downloaded from the CCDC.
;
_audit_creation_date             2018-06-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H23 Br Ir N5, C H Cl3'
_chemical_formula_sum            'C31 H24 Br Cl3 Ir N5'
_chemical_formula_weight         845.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 Br Ir Cl3 N5 O3'
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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   14.0167(3)
_cell_length_b                   12.4881(2)
_cell_length_c                   19.1229(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.7660(19)
_cell_angle_gamma                90
_cell_volume                     3221.38(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12399
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.8660
_cell_measurement_theta_min      4.2520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.993
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27022
_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            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27500
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.329
_diffrn_reflns_theta_min         3.276
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3829
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -67.00  -18.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   57.0000  -60.0000 49

#__ type_ start__ end____ width___ exp.time_
  2 omega  -50.00   -3.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   38.0000   90.0000 47

#__ type_ start__ end____ width___ exp.time_
  3 omega  -48.00   34.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   38.0000 -150.0000 82

#__ type_ start__ end____ width___ exp.time_
  4 omega    5.00   52.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -       40.3787  -99.0000  120.0000 47

#__ type_ start__ end____ width___ exp.time_
  5 omega   77.00  121.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -       40.3787 -178.0000   60.0000 44

#__ type_ start__ end____ width___ exp.time_
  6 omega   88.00  115.00   1.0000   25.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
  7 omega  105.00  156.00   1.0000   25.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000  150.0000 51

#__ type_ start__ end____ width___ exp.time_
  8 omega   63.00   89.00   1.0000   25.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega   81.00  107.00   1.0000   25.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   60.00  107.00   1.0000   25.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000   30.0000 47

#__ type_ start__ end____ width___ exp.time_
 11 omega   42.00   82.00   1.0000   25.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  120.0000 40

#__ type_ start__ end____ width___ exp.time_
 12 omega   63.00   91.00   1.0000   25.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   30.0000 28

#__ type_ start__ end____ width___ exp.time_
 13 omega   36.00   63.00   1.0000   25.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
 14 omega   82.00  177.00   1.0000   25.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -180.0000 95

#__ type_ start__ end____ width___ exp.time_
 15 omega   29.00   60.00   1.0000   25.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000  -60.0000 31

#__ type_ start__ end____ width___ exp.time_
 16 omega   60.00   94.00   1.0000   25.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000 -120.0000 34

#__ type_ start__ end____ width___ exp.time_
 17 omega   36.00  101.00   1.0000   25.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  120.0000 65

#__ type_ start__ end____ width___ exp.time_
 18 omega   74.00  101.00   1.0000   25.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
 19 omega   41.00   88.00   1.0000   25.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000   90.0000 47

#__ type_ start__ end____ width___ exp.time_
 20 omega   30.00   64.00   1.0000   25.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000 -120.0000 34

#__ type_ start__ end____ width___ exp.time_
 21 omega   70.00  102.00   1.0000   25.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000 -120.0000 32

#__ type_ start__ end____ width___ exp.time_
 22 omega  101.00  127.00   1.0000   25.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 23 omega  149.00  175.00   1.0000   25.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 24 omega   61.00   96.00   1.0000   25.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000 -120.0000 35

#__ type_ start__ end____ width___ exp.time_
 25 omega   39.00   94.00   1.0000   25.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000   30.0000 55

#__ type_ start__ end____ width___ exp.time_
 26 omega   47.00   73.00   1.0000   25.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -22.0000   86.0000 26

#__ type_ start__ end____ width___ exp.time_
 27 omega  -28.00   27.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   77.0000 -120.0000 55

#__ type_ start__ end____ width___ exp.time_
 28 omega -105.00  -32.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  -38.0000   60.0000 73

#__ type_ start__ end____ width___ exp.time_
 29 omega  -41.00   18.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   38.0000    0.0000 59

#__ type_ start__ end____ width___ exp.time_
 30 omega  -73.00  -40.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   77.0000 -120.0000 33

#__ type_ start__ end____ width___ exp.time_
 31 omega  103.00  129.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -       40.3787  178.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 32 omega   72.00   99.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -       40.3787 -178.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
 33 omega  145.00  176.00   1.0000   25.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000    0.0000 31

#__ type_ start__ end____ width___ exp.time_
 34 omega   88.00  114.00   1.0000   25.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 35 omega  105.00  172.00   1.0000   25.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000  120.0000 67

#__ type_ start__ end____ width___ exp.time_
 36 omega   89.00  115.00   1.0000   25.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 37 omega   36.00   70.00   1.0000   25.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  -90.0000 34

#__ type_ start__ end____ width___ exp.time_
 38 omega  114.00  140.00   1.0000   25.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  178.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 39 omega   61.00   87.00   1.0000   25.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000   60.0000 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      -0.0948776000
_diffrn_orient_matrix_UB_12      -0.0681569000
_diffrn_orient_matrix_UB_13      -0.0240050000
_diffrn_orient_matrix_UB_21      -0.0630227000
_diffrn_orient_matrix_UB_22      0.0994136000
_diffrn_orient_matrix_UB_23      0.0045237000
_diffrn_orient_matrix_UB_31      -0.0075075000
_diffrn_orient_matrix_UB_32      0.0260444000
_diffrn_orient_matrix_UB_33      -0.0801315000
_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                5726
_reflns_number_total             6699
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     75.12
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.399
_refine_diff_density_min         -3.067
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         6699
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0514
_refine_ls_restrained_S_all      1.029
_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)+(0.0748P)²+16.4897P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1427
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
2. Restrained distances
 Br1A-C26A \\sim Br1A-C28A \\sim Br1-C28 \\sim Br1-C26
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(Br1A) = Uanis(Br1)
Uanis(C25) = Uanis(C25A)
Uanis(C24A) = Uanis(C24)
Uanis(C29A) = Uanis(C29)
Uanis(C27A) = Uanis(C27)
Uanis(C28A) = Uanis(C28)
Uanis(C26) = Uanis(C26A)
Uanis(N4) = Uanis(N4A)
4. Others
 Sof(Br1A)=Sof(N4A)=Sof(H4AA)=Sof(C27A)=Sof(C28A)=Sof(H28A)=Sof(C29A)=
 Sof(H29A)=Sof(C24A)=Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=1-FVAR(1)
 Sof(N4)=Sof(H4)=Sof(C27)=Sof(C26)=Sof(H26)=Sof(C25)=Sof(H25)=Sof(C24)=
 Sof(C29)=Sof(H29)=Sof(C28)=Sof(H28)=Sof(Br1)=FVAR(1)
5.a Riding coordinates:
 N4A(H4AA)
5.b Ternary CH refined with riding coordinates:
 C1S(H1S)
5.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C14(H14), C16(H16), C15(H15), C13(H13), C8(H8), C19(H19), C21(H21),
 C20(H20), C2(H2), C10(H10), C11(H11), N4(H4), C5(H5), C3(H3), C4(H4A), C9(H9),
 C26(H26), C25(H25), C29(H29), C28(H28), C28A(H28A), C29A(H29A), C25A(H25A),
 C26A(H26A)
5.d Fitted hexagon refined as free rotating group:
 C27(C26,C25,C24,C29,C28), C27A(C28A,C29A,C24A,C25A,C26A)
5.e X=CH2 refined with riding coordinates:
 N3(H3A,H3B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.83138(2) 0.39366(2) 0.30514(2) 0.03129(11) Uani 1 1 d . . . . .
Br1A Br 0.5623(10) 0.5136(10) 0.6733(6) 0.0407(7) Uani 0.327(10) 1 d D . P A 2
Cl1S Cl 0.81498(19) 0.73699(17) 0.42347(10) 0.0574(5) Uani 1 1 d . . . . .
Cl3S Cl 0.93938(19) 0.84784(18) 0.54745(12) 0.0596(5) Uani 1 1 d . . . . .
Cl2S Cl 0.7267(2) 0.85075(19) 0.52060(13) 0.0644(6) Uani 1 1 d . . . . .
N1 N 0.8394(5) 0.2312(5) 0.3197(3) 0.0394(13) Uani 1 1 d . . . . .
N3 N 0.8688(5) 0.4538(5) 0.4631(3) 0.0373(13) Uani 1 1 d . . . . .
H3A H 0.8526 0.4785 0.5015 0.045 Uiso 1 1 calc R . . . .
H3B H 0.9314 0.4418 0.4653 0.045 Uiso 1 1 calc R . . . .
N2 N 0.8061(4) 0.5497(5) 0.2699(3) 0.0342(12) Uani 1 1 d . . . . .
C12 C 0.6816(7) 0.3846(7) 0.2512(4) 0.0468(19) Uani 1 1 d . . . . .
C22 C 0.8792(6) 0.6235(5) 0.2787(4) 0.0359(15) Uani 1 1 d . . . . .
H22 H 0.9447 0.6045 0.3052 0.043 Uiso 1 1 calc R . . . .
C14 C 0.5218(7) 0.3050(8) 0.2012(4) 0.056(2) Uani 1 1 d . . . . .
H14 H 0.4812 0.2428 0.1928 0.067 Uiso 1 1 calc R . . . .
C16 C 0.5424(7) 0.4940(8) 0.1863(4) 0.057(2) Uani 1 1 d . . . . .
H16 H 0.5154 0.5618 0.1688 0.068 Uiso 1 1 calc R . . . .
C15 C 0.4817(7) 0.4025(9) 0.1746(5) 0.063(3) Uani 1 1 d . . . . .
H15 H 0.4137 0.4078 0.1486 0.076 Uiso 1 1 calc R . . . .
C13 C 0.6203(6) 0.2966(7) 0.2400(4) 0.0471(19) Uani 1 1 d . . . . .
H13 H 0.6460 0.2291 0.2591 0.057 Uiso 1 1 calc R . . . .
C17 C 0.6423(6) 0.4850(7) 0.2236(4) 0.0454(18) Uani 1 1 d . . . . .
C18 C 0.7118(6) 0.5745(6) 0.2329(3) 0.0393(15) Uani 1 1 d . . . . .
C8 C 0.8574(6) 0.0611(6) 0.2660(4) 0.0431(16) Uani 1 1 d . . . . .
H8 H 0.8701 0.0209 0.2273 0.052 Uiso 1 1 calc R . . . .
C19 C 0.6908(7) 0.6785(8) 0.2061(4) 0.055(2) Uani 1 1 d . . . . .
H19 H 0.6243 0.6977 0.1823 0.066 Uiso 1 1 calc R . . . .
C21 C 0.8613(7) 0.7264(6) 0.2500(4) 0.0443(17) Uani 1 1 d . . . . .
H21 H 0.9138 0.7764 0.2551 0.053 Uiso 1 1 calc R . . . .
C20 C 0.7650(7) 0.7538(7) 0.2137(4) 0.055(2) Uani 1 1 d . . . . .
H20 H 0.7501 0.8237 0.1943 0.066 Uiso 1 1 calc R . . . .
C2 C 0.8898(7) 0.4132(6) 0.1588(4) 0.047(2) Uani 1 1 d . . . . .
H2 H 0.8895 0.4889 0.1637 0.056 Uiso 1 1 calc R . . . .
C1 C 0.8668(6) 0.3482(5) 0.2122(3) 0.0341(14) Uani 1 1 d . . . . .
C6 C 0.8714(6) 0.2369(6) 0.2028(3) 0.0366(14) Uani 1 1 d . . . . .
C7 C 0.8553(6) 0.1719(6) 0.2627(4) 0.0379(15) Uani 1 1 d . . . . .
C10 C 0.8221(7) 0.0680(7) 0.3816(4) 0.051(2) Uani 1 1 d . . . . .
H10 H 0.8085 0.0335 0.4221 0.062 Uiso 1 1 calc R . . . .
C11 C 0.8233(6) 0.1786(6) 0.3773(4) 0.0426(16) Uani 1 1 d . . . . .
H11 H 0.8125 0.2193 0.4164 0.051 Uiso 1 1 calc R . . . .
C23 C 0.7991(5) 0.4349(6) 0.4024(3) 0.0347(14) Uani 1 1 d . . . . .
N4 N 0.7075(8) 0.4573(8) 0.4078(5) 0.0308(19) Uani 0.673(10) 1 d . . P A 1
H4 H 0.6596 0.4581 0.3670 0.037 Uiso 0.673(10) 1 calc R . P A 1
C5 C 0.8920(6) 0.1919(6) 0.1409(4) 0.0451(18) Uani 1 1 d . . . . .
H5 H 0.8904 0.1165 0.1343 0.054 Uiso 1 1 calc R . . . .
C1S C 0.8299(7) 0.7744(6) 0.5140(4) 0.0450(18) Uani 1 1 d . . . . .
H1S H 0.8335 0.7082 0.5440 0.054 Uiso 1 1 calc R . . . .
C3 C 0.9133(9) 0.3678(7) 0.0983(4) 0.060(3) Uani 1 1 d . . . . .
H3 H 0.9285 0.4128 0.0627 0.072 Uiso 1 1 calc R . . . .
C4 C 0.9142(8) 0.2580(7) 0.0903(4) 0.054(2) Uani 1 1 d . . . . .
H4A H 0.9304 0.2280 0.0493 0.065 Uiso 1 1 calc R . . . .
C9 C 0.8409(7) 0.0087(7) 0.3260(4) 0.0498(19) Uani 1 1 d . . . . .
H9 H 0.8425 -0.0673 0.3286 0.060 Uiso 1 1 calc R . . . .
C27 C 0.6133(7) 0.5120(5) 0.5960(3) 0.038(2) Uani 0.673(10) 1 d . . P A 1
C26 C 0.6621(6) 0.4178(6) 0.5882(3) 0.040(3) Uani 0.673(10) 1 d DG . P A 1
H26 H 0.6729 0.3643 0.6248 0.048 Uiso 0.673(10) 1 calc R . P A 1
C25 C 0.6952(6) 0.4017(6) 0.5267(3) 0.040(2) Uani 0.673(10) 1 d G . P A 1
H25 H 0.7286 0.3373 0.5214 0.048 Uiso 0.673(10) 1 calc R . P A 1
C24 C 0.6794(6) 0.4799(6) 0.4731(3) 0.029(2) Uani 0.673(10) 1 d G . P A 1
C29 C 0.6306(6) 0.5742(5) 0.4809(3) 0.028(2) Uani 0.673(10) 1 d G . P A 1
H29 H 0.6198 0.6276 0.4442 0.034 Uiso 0.673(10) 1 calc R . P A 1
C28 C 0.5975(7) 0.5902(5) 0.5423(4) 0.034(2) Uani 0.673(10) 1 d DG . P A 1
H28 H 0.5641 0.6547 0.5476 0.041 Uiso 0.673(10) 1 calc R . P A 1
N5 N 1.0625(5) 0.4253(4) 0.3892(3) 0.0344(12) Uani 1 1 d . . . . .
C30 C 0.9820(6) 0.4128(5) 0.3576(3) 0.0348(15) Uani 1 1 d . . . . .
Br1 Br 0.5692(4) 0.5340(5) 0.6794(3) 0.0407(7) Uani 0.673(10) 1 d D . P A 1
N4A N 0.7039(18) 0.4081(17) 0.4065(11) 0.0308(19) Uani 0.327(10) 1 d . . P A 2
H4AA H 0.6513 0.3770 0.3779 0.037 Uiso 0.327(10) 1 d R . P A 2
C27A C 0.6110(16) 0.4816(8) 0.5932(8) 0.038(2) Uani 0.327(10) 1 d . . P A 2
C28A C 0.6226(17) 0.5629(9) 0.5465(9) 0.034(2) Uani 0.327(10) 1 d DG . P A 2
H28A H 0.6100 0.6351 0.5567 0.041 Uiso 0.327(10) 1 calc R . P A 2
C29A C 0.6529(15) 0.5385(12) 0.4849(8) 0.028(2) Uani 0.327(10) 1 d G . P A 2
H29A H 0.6608 0.5941 0.4530 0.034 Uiso 0.327(10) 1 calc R . P A 2
C24A C 0.6714(14) 0.4328(13) 0.4699(7) 0.029(2) Uani 0.327(10) 1 d G . P A 2
C25A C 0.6598(15) 0.3515(11) 0.5165(8) 0.040(2) Uani 0.327(10) 1 d G . P A 2
H25A H 0.6725 0.2793 0.5063 0.048 Uiso 0.327(10) 1 calc R . P A 2
C26A C 0.6296(15) 0.3759(9) 0.5782(8) 0.040(3) Uani 0.327(10) 1 d DG . P A 2
H26A H 0.6216 0.3204 0.6101 0.048 Uiso 0.327(10) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N1 2.046(6) . ?
Ir1 N2 2.061(6) . ?
Ir1 C12 2.075(9) . ?
Ir1 C1 2.050(6) . ?
Ir1 C23 2.094(6) . ?
Ir1 C30 2.091(9) . ?
Br1A C27A 1.883(3) . ?
Cl1S C1S 1.750(7) . ?
Cl3S C1S 1.753(9) . ?
Cl2S C1S 1.765(8) . ?
N1 C7 1.384(8) . ?
N1 C11 1.354(8) . ?
N3 C23 1.320(9) . ?
N2 C22 1.354(9) . ?
N2 C18 1.354(9) . ?
C12 C13 1.376(12) . ?
C12 C17 1.413(12) . ?
C22 C21 1.394(10) . ?
C14 C15 1.379(14) . ?
C14 C13 1.382(12) . ?
C16 C15 1.406(14) . ?
C16 C17 1.392(12) . ?
C17 C18 1.462(12) . ?
C18 C19 1.398(12) . ?
C8 C7 1.384(10) . ?
C8 C9 1.395(10) . ?
C19 C20 1.381(14) . ?
C21 C20 1.381(12) . ?
C2 C1 1.409(9) . ?
C2 C3 1.405(9) . ?
C1 C6 1.405(9) . ?
C6 C7 1.471(9) . ?
C6 C5 1.409(9) . ?
C10 C11 1.385(12) . ?
C10 C9 1.377(12) . ?
C23 N4 1.346(12) . ?
C23 N4A 1.40(2) . ?
N4 C24 1.435(9) . ?
C5 C4 1.371(10) . ?
C3 C4 1.380(11) . ?
C27 C26 1.3900 . ?
C27 C28 1.3900 . ?
C27 Br1 1.882(3) . ?
C26 C25 1.3900 . ?
C25 C24 1.3900 . ?
C24 C29 1.3900 . ?
C29 C28 1.3900 . ?
N5 C30 1.137(10) . ?
N4A C24A 1.44(2) . ?
C27A C28A 1.3900 . ?
C27A C26A 1.3900 . ?
C28A C29A 1.3900 . ?
C29A C24A 1.3900 . ?
C24A C25A 1.3900 . ?
C25A C26A 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ir1 N2 168.5(2) . . ?
N1 Ir1 C12 91.4(3) . . ?
N1 Ir1 C1 80.0(2) . . ?
N1 Ir1 C23 98.1(2) . . ?
N1 Ir1 C30 92.1(3) . . ?
N2 Ir1 C12 80.1(3) . . ?
N2 Ir1 C23 89.9(2) . . ?
N2 Ir1 C30 96.3(2) . . ?
C12 Ir1 C23 91.2(3) . . ?
C12 Ir1 C30 176.4(3) . . ?
C1 Ir1 N2 92.2(2) . . ?
C1 Ir1 C12 90.3(3) . . ?
C1 Ir1 C23 177.6(3) . . ?
C1 Ir1 C30 89.8(3) . . ?
C30 Ir1 C23 88.8(3) . . ?
C7 N1 Ir1 116.0(4) . . ?
C11 N1 Ir1 125.2(5) . . ?
C11 N1 C7 118.6(6) . . ?
C22 N2 Ir1 123.1(5) . . ?
C22 N2 C18 120.5(6) . . ?
C18 N2 Ir1 116.3(5) . . ?
C13 C12 Ir1 128.8(7) . . ?
C13 C12 C17 119.1(8) . . ?
C17 C12 Ir1 112.1(6) . . ?
N2 C22 C21 121.9(7) . . ?
C15 C14 C13 120.8(9) . . ?
C17 C16 C15 119.8(10) . . ?
C14 C15 C16 119.4(9) . . ?
C12 C13 C14 120.9(9) . . ?
C12 C17 C18 116.9(7) . . ?
C16 C17 C12 120.0(9) . . ?
C16 C17 C18 123.0(8) . . ?
N2 C18 C17 114.4(7) . . ?
N2 C18 C19 118.8(8) . . ?
C19 C18 C17 126.7(8) . . ?
C7 C8 C9 120.0(7) . . ?
C20 C19 C18 121.0(8) . . ?
C20 C21 C22 118.2(8) . . ?
C19 C20 C21 119.3(8) . . ?
C3 C2 C1 121.1(7) . . ?
C2 C1 Ir1 128.8(5) . . ?
C6 C1 Ir1 114.5(4) . . ?
C6 C1 C2 116.7(6) . . ?
C1 C6 C7 115.1(5) . . ?
C1 C6 C5 122.0(6) . . ?
C5 C6 C7 122.9(6) . . ?
N1 C7 C6 114.1(6) . . ?
C8 C7 N1 120.4(6) . . ?
C8 C7 C6 125.5(6) . . ?
C9 C10 C11 118.9(7) . . ?
N1 C11 C10 122.7(7) . . ?
N3 C23 Ir1 122.6(5) . . ?
N3 C23 N4 112.8(6) . . ?
N3 C23 N4A 118.8(10) . . ?
N4 C23 Ir1 124.1(6) . . ?
N4A C23 Ir1 115.5(10) . . ?
C23 N4 C24 126.9(8) . . ?
C4 C5 C6 119.4(7) . . ?
Cl1S C1S Cl3S 111.0(4) . . ?
Cl1S C1S Cl2S 109.6(5) . . ?
Cl3S C1S Cl2S 110.2(4) . . ?
C4 C3 C2 120.2(7) . . ?
C5 C4 C3 120.6(7) . . ?
C10 C9 C8 119.4(8) . . ?
C26 C27 C28 120.0 . . ?
C26 C27 Br1 119.96(7) . . ?
C28 C27 Br1 120.04(7) . . ?
C25 C26 C27 120.0 . . ?
C26 C25 C24 120.0 . . ?
C25 C24 N4 118.5(5) . . ?
C29 C24 N4 121.3(5) . . ?
C29 C24 C25 120.0 . . ?
C24 C29 C28 120.0 . . ?
C29 C28 C27 120.0 . . ?
N5 C30 Ir1 176.3(5) . . ?
C23 N4A C24A 121.4(18) . . ?
C28A C27A Br1A 119.95(9) . . ?
C28A C27A C26A 120.0 . . ?
C26A C27A Br1A 119.93(9) . . ?
C27A C28A C29A 120.0 . . ?
C24A C29A C28A 120.0 . . ?
C29A C24A N4A 119.8(11) . . ?
C25A C24A N4A 120.2(11) . . ?
C25A C24A C29A 120.0 . . ?
C24A C25A C26A 120.0 . . ?
C25A C26A C27A 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
