# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

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

data_ir2bs
_database_code_depnum_ccdc_archive 'CCDC 1821788'
loop_
_audit_author_name
_audit_author_address
'Satish Bhat' 'Karnatak University'
_audit_update_record             
;
2018-02-03 deposited with the CCDC.	2020-09-17 downloaded from the CCDC.
;
_audit_creation_date             2017-04-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C34 H22 Ir N6 S), 2(Cl), 2(C H4 O), 5(H2 O), H O'
_chemical_formula_sum            'C70 H63 Cl2 Ir2 N12 O8 S2'
_chemical_formula_weight         1719.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   17.4273(5)
_cell_length_b                   13.5792(4)
_cell_length_c                   27.8866(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.4560(10)
_cell_angle_gamma                90
_cell_volume                     6527.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.686
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             3404
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            45891
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        64.505
_diffrn_reflns_theta_max         64.505
_diffrn_reflns_theta_min         2.563
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9725
_reflns_number_total             10720
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.831
_refine_diff_density_min         -1.595
_refine_diff_density_rms         0.377
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         10720
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0499
_refine_ls_restrained_S_all      1.122
_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)+(0.1071P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.1545
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O6(H6A,H6B), O9(H9A,H9B), O1AA(H1AD,H1AE), O0AA(H0AD,H0AE), O2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C13(H13), C00K(H00K), C20(H20), C00R(H00R), C010(H010),
 C011(H011), C013(H013), C16(H16), C10(H10), C21(H21), C01C(H01C), C01D(H01D),
 C01F(H01F), C01H(H01H), C01I(H01I), C01K(H01K), C33(H33), C22(H22), C1(H1),
 C24(H24), C8(H8), C01T(H01T), C01V(H01V), C9(H9), C14(H14), C01Y(H01Y),
 C01Z(H01Z), C23(H23), C021(H021), C25(H25), C27(H27), C15(H15), C027(H027),
 C028(H028), C26(H26), C02A(H02A), C3(H3), C02F(H02F), C02G(H02G), C2(H2),
 C32(H32), C31(H31), C30(H30)
2.c Idealised Me refined as rotating group:
 C0AA(H0AA,H0AB,H0AC), C1AA(H1AA,H1AB,H1AC)
2.d Idealised tetrahedral OH refined as rotating group:
 O5(H5), O7(H7)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir2 Ir 0.50451(2) 0.28115(2) 0.33967(2) 0.01271(12) Uani 1 1 d . . . . .
Ir1 Ir 0.08944(2) 0.56629(2) 0.34336(2) 0.01349(12) Uani 1 1 d . . . . .
S2 S 0.37368(9) 0.66249(13) 0.50856(6) 0.0196(4) Uani 1 1 d . . . . .
S1 S -0.16546(10) 0.26696(14) 0.48767(6) 0.0242(4) Uani 1 1 d . . . . .
N7 N 0.5661(3) 0.1973(4) 0.39339(19) 0.0137(11) Uani 1 1 d . . . . .
N0AA N 0.4137(3) 0.3131(4) 0.37986(19) 0.0141(11) Uani 1 1 d . . . . .
N1 N 0.0906(3) 0.4990(4) 0.41337(19) 0.0148(11) Uani 1 1 d . . . . .
N4 N 0.0680(3) 0.6989(4) 0.37332(19) 0.0151(11) Uani 1 1 d . . . . .
N1AA N 0.5445(3) 0.4146(4) 0.37718(19) 0.0151(11) Uani 1 1 d . . . . .
C00D C 0.6394(4) 0.1702(5) 0.3865(2) 0.0130(13) Uani 1 1 d . . . . .
N2 N -0.0249(3) 0.5076(4) 0.3393(2) 0.0153(11) Uani 1 1 d . . . . .
C00G C 0.5382(4) 0.1658(5) 0.4337(2) 0.0164(13) Uani 1 1 d . . . . .
H00G H 0.4882 0.1835 0.4381 0.020 Uiso 1 1 calc R . . . .
N8 N 0.4424(3) 0.3533(4) 0.2810(2) 0.0194(12) Uani 1 1 d . . . . .
C13 C -0.0037(4) 0.7331(5) 0.3783(3) 0.0205(15) Uani 1 1 d . . . . .
H13 H -0.0465 0.6927 0.3693 0.025 Uiso 1 1 calc R . . . .
C00J C 0.4497(4) 0.1661(5) 0.3052(2) 0.0141(13) Uani 1 1 d . . . . .
C00K C 0.3505(4) 0.2566(5) 0.3830(2) 0.0177(14) Uani 1 1 d . . . . .
H00K H 0.3425 0.2006 0.3637 0.021 Uiso 1 1 calc R . . . .
C20 C 0.2663(4) 0.5793(5) 0.3439(2) 0.0184(14) Uani 1 1 d . . . . .
H20 H 0.2641 0.5185 0.3284 0.022 Uiso 1 1 calc R . . . .
N6 N -0.1837(3) 0.3120(5) 0.4334(2) 0.0246(13) Uani 1 1 d . . . . .
C17 C 0.1310(4) 0.7575(5) 0.3878(2) 0.0207(15) Uani 1 1 d . . . . .
N00Q N 0.4538(3) 0.6582(4) 0.4852(2) 0.0183(12) Uani 1 1 d . . . . .
C00R C 0.6857(4) 0.1151(5) 0.4212(2) 0.0191(14) Uani 1 1 d . . . . .
H00R H 0.7362 0.0992 0.4169 0.023 Uiso 1 1 calc R . . . .
C00S C 0.3978(4) 0.1899(5) 0.2625(2) 0.0175(14) Uani 1 1 d . . . . .
C00T C 0.4231(3) 0.3964(5) 0.4076(2) 0.0133(13) Uani 1 1 d . . . . .
N5 N -0.0755(3) 0.3025(4) 0.5028(2) 0.0210(12) Uani 1 1 d . . . . .
C5 C 0.0231(4) 0.4499(5) 0.4193(2) 0.0141(13) Uani 1 1 d . . . . .
C19 C 0.1979(4) 0.6213(5) 0.3553(2) 0.0153(13) Uani 1 1 d . . . . .
C18 C 0.2042(4) 0.7140(5) 0.3791(2) 0.0183(15) Uani 1 1 d . . . . .
C6 C -0.0399(4) 0.4550(5) 0.3783(2) 0.0156(13) Uani 1 1 d . . . . .
C010 C 0.7314(4) 0.1817(5) 0.3250(2) 0.0190(14) Uani 1 1 d . . . . .
H010 H 0.7702 0.1491 0.3455 0.023 Uiso 1 1 calc R . . . .
C011 C 0.4489(4) 0.0682(5) 0.3215(2) 0.0155(13) Uani 1 1 d . . . . .
H011 H 0.4810 0.0499 0.3497 0.019 Uiso 1 1 calc R . . . .
N3 N 0.1204(3) 0.4436(4) 0.3073(2) 0.0173(12) Uani 1 1 d . . . . .
C013 C 0.2976(4) 0.2790(5) 0.4137(3) 0.0180(14) Uani 1 1 d . . . . .
H013 H 0.2560 0.2371 0.4155 0.022 Uiso 1 1 calc R . . . .
C11 C -0.1207(4) 0.3570(5) 0.4245(2) 0.0200(15) Uani 1 1 d . . . . .
C016 C 0.6609(4) 0.2020(5) 0.3400(2) 0.0188(14) Uani 1 1 d . . . . .
N017 N 0.3334(3) 0.5591(4) 0.4889(2) 0.0193(12) Uani 1 1 d . . . . .
C018 C 0.3694(4) 0.4245(5) 0.4370(2) 0.0157(14) Uani 1 1 d . . . . .
C16 C 0.1218(5) 0.8498(6) 0.4067(3) 0.0262(16) Uani 1 1 d . . . . .
H16 H 0.1652 0.8883 0.4171 0.031 Uiso 1 1 calc R . . . .
C10 C -0.0813(4) 0.5116(5) 0.3009(2) 0.0214(15) Uani 1 1 d . . . . .
H10 H -0.0722 0.5464 0.2736 0.026 Uiso 1 1 calc R . . . .
C21 C 0.3367(4) 0.6259(6) 0.3553(2) 0.0218(15) Uani 1 1 d . . . . .
H21 H 0.3810 0.5976 0.3462 0.026 Uiso 1 1 calc R . . . .
C01C C 0.6571(4) 0.0834(5) 0.4625(2) 0.0214(15) Uani 1 1 d . . . . .
H01C H 0.6879 0.0463 0.4859 0.026 Uiso 1 1 calc R . . . .
C01D C 0.6864(4) 0.2580(5) 0.2486(2) 0.0194(14) Uani 1 1 d . . . . .
H01D H 0.6953 0.2766 0.2178 0.023 Uiso 1 1 calc R . . . .
C01E C 0.3942(4) 0.2952(5) 0.2500(2) 0.0179(14) Uani 1 1 d . . . . .
C01F C 0.7439(4) 0.2102(5) 0.2791(3) 0.0222(16) Uani 1 1 d . . . . .
H01F H 0.7912 0.1970 0.2688 0.027 Uiso 1 1 calc R . . . .
C28 C 0.1167(4) 0.4532(5) 0.2577(2) 0.0204(15) Uani 1 1 d . . . . .
C01H C 0.5819(4) 0.1081(5) 0.4682(2) 0.0202(15) Uani 1 1 d . . . . .
H01H H 0.5609 0.0859 0.4950 0.024 Uiso 1 1 calc R . . . .
C01I C 0.6163(4) 0.2785(5) 0.2632(2) 0.0174(14) Uani 1 1 d . . . . .
H01I H 0.5782 0.3096 0.2416 0.021 Uiso 1 1 calc R . . . .
C01J C 0.4941(4) 0.4537(5) 0.4050(2) 0.0129(12) Uani 1 1 d . . . . .
C01K C 0.3519(4) 0.1196(5) 0.2365(2) 0.0211(15) Uani 1 1 d . . . . .
H01K H 0.3199 0.1367 0.2080 0.025 Uiso 1 1 calc R . . . .
C34 C 0.0760(3) 0.6192(5) 0.2751(2) 0.0178(14) Uani 1 1 d . . . . .
C33 C 0.0492(4) 0.7133(6) 0.2589(3) 0.0230(16) Uani 1 1 d . . . . .
H33 H 0.0403 0.7611 0.2813 0.028 Uiso 1 1 calc R . . . .
C7 C -0.1106(4) 0.4094(5) 0.3803(3) 0.0185(14) Uani 1 1 d . . . . .
C22 C 0.3426(4) 0.7167(5) 0.3806(3) 0.0222(16) Uani 1 1 d . . . . .
H22 H 0.3906 0.7466 0.3893 0.027 Uiso 1 1 calc R . . . .
C1 C 0.1479(4) 0.4991(5) 0.4505(2) 0.0176(14) Uani 1 1 d . . . . .
H1 H 0.1933 0.5327 0.4470 0.021 Uiso 1 1 calc R . . . .
C24 C 0.1447(4) 0.3577(5) 0.3290(3) 0.0192(14) Uani 1 1 d . . . . .
H24 H 0.1456 0.3508 0.3623 0.023 Uiso 1 1 calc R . . . .
C8 C -0.1682(4) 0.4146(6) 0.3400(3) 0.0218(15) Uani 1 1 d . . . . .
H8 H -0.2159 0.3840 0.3400 0.026 Uiso 1 1 calc R . . . .
C01T C 0.3063(4) 0.3627(5) 0.4413(2) 0.0190(14) Uani 1 1 d . . . . .
H01T H 0.2714 0.3781 0.4624 0.023 Uiso 1 1 calc R . . . .
C01U C 0.6003(4) 0.2541(5) 0.3095(2) 0.0148(13) Uani 1 1 d . . . . .
C01V C 0.4437(4) 0.4523(5) 0.2737(2) 0.0186(14) Uani 1 1 d . . . . .
H01V H 0.4786 0.4909 0.2940 0.022 Uiso 1 1 calc R . . . .
C9 C -0.1523(4) 0.4661(6) 0.3003(3) 0.0256(16) Uani 1 1 d . . . . .
H9 H -0.1895 0.4704 0.2729 0.031 Uiso 1 1 calc R . . . .
C14 C -0.0150(5) 0.8253(6) 0.3963(3) 0.0311(18) Uani 1 1 d . . . . .
H14 H -0.0648 0.8470 0.3989 0.037 Uiso 1 1 calc R . . . .
C01Y C 0.6089(4) 0.4649(5) 0.3739(2) 0.0169(14) Uani 1 1 d . . . . .
H01Y H 0.6436 0.4394 0.3547 0.020 Uiso 1 1 calc R . . . .
C01Z C 0.3947(4) 0.4964(5) 0.2370(3) 0.0233(15) Uani 1 1 d . . . . .
H01Z H 0.3957 0.5644 0.2330 0.028 Uiso 1 1 calc R . . . .
C23 C 0.2771(4) 0.7591(6) 0.3919(3) 0.0244(16) Uani 1 1 d . . . . .
H23 H 0.2804 0.8189 0.4084 0.029 Uiso 1 1 calc R . . . .
C021 C 0.3540(4) 0.0235(5) 0.2530(3) 0.0214(15) Uani 1 1 d . . . . .
H021 H 0.3239 -0.0247 0.2356 0.026 Uiso 1 1 calc R . . . .
C12 C -0.0584(4) 0.3528(5) 0.4641(2) 0.0188(14) Uani 1 1 d . . . . .
C25 C 0.1680(4) 0.2806(6) 0.3027(3) 0.0259(17) Uani 1 1 d . . . . .
H25 H 0.1853 0.2225 0.3183 0.031 Uiso 1 1 calc R . . . .
C024 C 0.3825(4) 0.5166(5) 0.4624(2) 0.0148(13) Uani 1 1 d . . . . .
C27 C 0.1393(4) 0.3759(6) 0.2307(3) 0.0254(16) Uani 1 1 d . . . . .
H27 H 0.1366 0.3825 0.1973 0.031 Uiso 1 1 calc R . . . .
C15 C 0.0487(5) 0.8857(6) 0.4105(3) 0.0325(18) Uani 1 1 d . . . . .
H15 H 0.0422 0.9488 0.4223 0.039 Uiso 1 1 calc R . . . .
C027 C 0.6272(4) 0.5541(5) 0.3977(3) 0.0217(15) Uani 1 1 d . . . . .
H027 H 0.6729 0.5869 0.3943 0.026 Uiso 1 1 calc R . . . .
C028 C 0.3435(4) 0.4391(6) 0.2057(3) 0.0256(17) Uani 1 1 d . . . . .
H028 H 0.3092 0.4681 0.1811 0.031 Uiso 1 1 calc R . . . .
C26 C 0.1660(4) 0.2888(6) 0.2530(3) 0.0287(18) Uani 1 1 d . . . . .
H26 H 0.1821 0.2370 0.2350 0.034 Uiso 1 1 calc R . . . .
C02A C 0.4017(4) -0.0007(5) 0.2963(2) 0.0194(14) Uani 1 1 d . . . . .
H02A H 0.4014 -0.0647 0.3081 0.023 Uiso 1 1 calc R . . . .
C4 C 0.0155(4) 0.3992(5) 0.4620(2) 0.0168(14) Uani 1 1 d . . . . .
C02C C 0.4511(4) 0.5748(5) 0.4597(2) 0.0152(13) Uani 1 1 d . . . . .
C29 C 0.0893(4) 0.5497(6) 0.2394(2) 0.0201(15) Uani 1 1 d . . . . .
C3 C 0.0774(4) 0.3993(5) 0.5001(2) 0.0178(14) Uani 1 1 d . . . . .
H3 H 0.0741 0.3650 0.5286 0.021 Uiso 1 1 calc R . . . .
C02F C 0.3448(4) 0.3380(6) 0.2120(2) 0.0229(15) Uani 1 1 d . . . . .
H02F H 0.3123 0.2984 0.1907 0.027 Uiso 1 1 calc R . . . .
C02G C 0.5764(4) 0.5933(5) 0.4265(2) 0.0192(14) Uani 1 1 d . . . . .
H02G H 0.5873 0.6527 0.4427 0.023 Uiso 1 1 calc R . . . .
C2 C 0.1439(4) 0.4517(5) 0.4945(3) 0.0206(15) Uani 1 1 d . . . . .
H2 H 0.1853 0.4552 0.5196 0.025 Uiso 1 1 calc R . . . .
C02I C 0.5085(4) 0.5413(5) 0.4305(2) 0.0154(13) Uani 1 1 d . . . . .
C32 C 0.0360(4) 0.7353(6) 0.2092(3) 0.0292(17) Uani 1 1 d . . . . .
H32 H 0.0185 0.7977 0.1992 0.035 Uiso 1 1 calc R . . . .
C31 C 0.0485(5) 0.6659(7) 0.1751(3) 0.036(2) Uani 1 1 d . . . . .
H31 H 0.0391 0.6813 0.1423 0.043 Uiso 1 1 calc R . . . .
C30 C 0.0754(4) 0.5729(6) 0.1899(3) 0.0267(17) Uani 1 1 d . . . . .
H30 H 0.0841 0.5260 0.1670 0.032 Uiso 1 1 calc R . . . .
Cl1 Cl 0.79957(10) 0.68327(15) 0.37888(6) 0.0300(4) Uani 1 1 d . . . . .
Cl2 Cl 0.12067(12) 0.16597(18) 0.43568(7) 0.0409(5) Uani 1 1 d . . . . .
O5 O 0.4988(3) -0.1217(5) 0.4148(2) 0.0362(13) Uani 1 1 d . . . . .
H5 H 0.4619 -0.0890 0.4018 0.054 Uiso 1 1 calc GR . . . .
O6 O 0.3722(4) 0.0097(5) 0.4290(2) 0.0386(14) Uani 1 1 d . . . . .
H6A H 0.3770 0.0634 0.4448 0.058 Uiso 1 1 d G . . . .
H6B H 0.4165 -0.0165 0.4294 0.058 Uiso 1 1 d G . . . .
O7 O 0.2263(4) 0.0496(5) 0.3754(2) 0.0443(16) Uani 1 1 d . . . . .
H7 H 0.2697 0.0695 0.3722 0.066 Uiso 1 1 calc GR . . . .
O9 O 0.8025(4) -0.0753(6) 0.3830(3) 0.058(2) Uani 1 1 d . . . . .
H9A H 0.8311 -0.0343 0.4004 0.086 Uiso 1 1 d G . . . .
H9B H 0.7619 -0.0464 0.3693 0.086 Uiso 1 1 d G . . . .
O1AA O 0.8387(6) -0.0033(7) 0.4783(3) 0.076(2) Uani 1 1 d . . . . .
H1AD H 0.8206 -0.0370 0.4535 0.115 Uiso 1 1 d G . . . .
H1AE H 0.8756 0.0327 0.4717 0.115 Uiso 1 1 d G . . . .
C0AA C 0.1883(6) 0.0144(7) 0.3303(3) 0.045(2) Uani 1 1 d . . . . .
H0AA H 0.2127 0.0417 0.3046 0.067 Uiso 1 1 calc GR . . . .
H0AB H 0.1348 0.0337 0.3262 0.067 Uiso 1 1 calc GR . . . .
H0AC H 0.1918 -0.0561 0.3296 0.067 Uiso 1 1 calc GR . . . .
C1AA C 0.5497(6) -0.1415(8) 0.3806(3) 0.046(2) Uani 1 1 d . . . . .
H1AA H 0.5348 -0.1026 0.3521 0.070 Uiso 1 1 calc GR . . . .
H1AB H 0.5468 -0.2101 0.3722 0.070 Uiso 1 1 calc GR . . . .
H1AC H 0.6018 -0.1253 0.3946 0.070 Uiso 1 1 calc GR . . . .
O0AA O 0.9727(12) 0.0906(9) 0.4691(9) 0.195(10) Uani 1 1 d . . . . .
H0AD H 1.0183 0.0787 0.4632 0.292 Uiso 1 1 d G . . . .
H0AE H 0.9410 0.0506 0.4533 0.292 Uiso 1 1 d G . . . .
O2 O 0.2555(4) 0.2359(6) 0.5246(2) 0.0506(17) Uani 1 1 d . . . . .
H2A H 0.2475 0.2808 0.5445 0.076 Uiso 1 1 d G . . . .
H2B H 0.2353 0.1823 0.5324 0.076 Uiso 1 1 d G . . . .
O1 O 0.3935(4) 0.1521(5) 0.5049(3) 0.0378(16) Uiso 1 1 d . . . . .
H1A H 0.396(4) 0.137(5) 0.487(3) 0.001(18) Uiso 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
Ir2 N7 2.054(6) . ?
Ir2 N0AA 2.114(5) . ?
Ir2 N1AA 2.156(6) . ?
Ir2 N8 2.070(6) . ?
Ir2 C00J 2.002(7) . ?
Ir2 C01U 2.012(6) . ?
Ir1 N1 2.153(5) . ?
Ir1 N4 2.043(6) . ?
Ir1 N2 2.133(5) . ?
Ir1 C19 2.014(7) . ?
Ir1 N3 2.059(6) . ?
Ir1 C34 2.015(7) . ?
S2 N00Q 1.627(5) . ?
S2 N017 1.628(6) . ?
S1 N6 1.619(6) . ?
S1 N5 1.635(6) . ?
N7 C00D 1.370(8) . ?
N7 C00G 1.357(8) . ?
N0AA C00K 1.355(9) . ?
N0AA C00T 1.367(9) . ?
N1 C5 1.384(8) . ?
N1 C1 1.330(9) . ?
N4 C13 1.360(9) . ?
N4 C17 1.367(9) . ?
N1AA C01J 1.362(8) . ?
N1AA C01Y 1.330(9) . ?
C00D C00R 1.386(9) . ?
C00D C016 1.466(9) . ?
N2 C6 1.360(9) . ?
N2 C10 1.344(9) . ?
C00G H00G 0.9300 . ?
C00G C01H 1.380(10) . ?
N8 C01E 1.365(9) . ?
N8 C01V 1.361(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.373(11) . ?
C00J C00S 1.422(9) . ?
C00J C011 1.406(9) . ?
C00K H00K 0.9300 . ?
C00K C013 1.380(10) . ?
C20 H20 0.9300 . ?
C20 C19 1.400(9) . ?
C20 C21 1.376(10) . ?
N6 C11 1.312(9) . ?
C17 C18 1.459(10) . ?
C17 C16 1.378(10) . ?
N00Q C02C 1.334(9) . ?
C00R H00R 0.9300 . ?
C00R C01C 1.388(10) . ?
C00S C01E 1.470(10) . ?
C00S C01K 1.380(10) . ?
C00T C018 1.385(9) . ?
C00T C01J 1.472(9) . ?
N5 C12 1.348(9) . ?
C5 C6 1.465(9) . ?
C5 C4 1.397(9) . ?
C19 C18 1.420(10) . ?
C18 C23 1.408(10) . ?
C6 C7 1.387(10) . ?
C010 H010 0.9300 . ?
C010 C016 1.385(9) . ?
C010 C01F 1.384(10) . ?
C011 H011 0.9300 . ?
C011 C02A 1.369(10) . ?
N3 C28 1.380(9) . ?
N3 C24 1.352(9) . ?
C013 H013 0.9300 . ?
C013 C01T 1.370(10) . ?
C11 C7 1.456(10) . ?
C11 C12 1.430(10) . ?
C016 C01U 1.440(10) . ?
N017 C024 1.342(8) . ?
C018 C01T 1.402(10) . ?
C018 C024 1.439(10) . ?
C16 H16 0.9300 . ?
C16 C15 1.382(11) . ?
C10 H10 0.9300 . ?
C10 C9 1.380(10) . ?
C21 H21 0.9300 . ?
C21 C22 1.416(11) . ?
C01C H01C 0.9300 . ?
C01C C01H 1.385(10) . ?
C01D H01D 0.9300 . ?
C01D C01F 1.377(11) . ?
C01D C01I 1.372(10) . ?
C01E C02F 1.391(10) . ?
C01F H01F 0.9300 . ?
C28 C27 1.382(11) . ?
C28 C29 1.461(11) . ?
C01H H01H 0.9300 . ?
C01I H01I 0.9300 . ?
C01I C01U 1.399(9) . ?
C01J C02I 1.390(9) . ?
C01K H01K 0.9300 . ?
C01K C021 1.384(11) . ?
C34 C33 1.412(11) . ?
C34 C29 1.417(10) . ?
C33 H33 0.9300 . ?
C33 C32 1.402(11) . ?
C7 C8 1.394(10) . ?
C22 H22 0.9300 . ?
C22 C23 1.357(11) . ?
C1 H1 0.9300 . ?
C1 C2 1.394(10) . ?
C24 H24 0.9300 . ?
C24 C25 1.375(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.371(11) . ?
C01T H01T 0.9300 . ?
C01V H01V 0.9300 . ?
C01V C01Z 1.370(10) . ?
C9 H9 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.390(12) . ?
C01Y H01Y 0.9300 . ?
C01Y C027 1.397(10) . ?
C01Z H01Z 0.9300 . ?
C01Z C028 1.390(11) . ?
C23 H23 0.9300 . ?
C021 H021 0.9300 . ?
C021 C02A 1.400(10) . ?
C12 C4 1.444(10) . ?
C25 H25 0.9300 . ?
C25 C26 1.385(12) . ?
C024 C02C 1.443(9) . ?
C27 H27 0.9300 . ?
C27 C26 1.384(12) . ?
C15 H15 0.9300 . ?
C027 H027 0.9300 . ?
C027 C02G 1.384(10) . ?
C028 H028 0.9300 . ?
C028 C02F 1.385(11) . ?
C26 H26 0.9300 . ?
C02A H02A 0.9300 . ?
C4 C3 1.399(10) . ?
C02C C02I 1.452(9) . ?
C29 C30 1.401(10) . ?
C3 H3 0.9300 . ?
C3 C2 1.389(10) . ?
C02F H02F 0.9300 . ?
C02G H02G 0.9300 . ?
C02G C02I 1.398(10) . ?
C2 H2 0.9300 . ?
C32 H32 0.9300 . ?
C32 C31 1.380(13) . ?
C31 H31 0.9300 . ?
C31 C30 1.388(12) . ?
C30 H30 0.9300 . ?
O5 H5 0.8200 . ?
O5 C1AA 1.419(10) . ?
O6 H6A 0.8498 . ?
O6 H6B 0.8497 . ?
O7 H7 0.8200 . ?
O7 C0AA 1.414(11) . ?
O9 H9A 0.8505 . ?
O9 H9B 0.8495 . ?
O1AA H1AD 0.8501 . ?
O1AA H1AE 0.8502 . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C1AA H1AA 0.9600 . ?
C1AA H1AB 0.9600 . ?
C1AA H1AC 0.9600 . ?
O0AA H0AD 0.8498 . ?
O0AA H0AE 0.8500 . ?
O2 H2A 0.8499 . ?
O2 H2B 0.8500 . ?
O1 H1A 0.53(8) . ?

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
N7 Ir2 N0AA 94.5(2) . . ?
N7 Ir2 N1AA 90.9(2) . . ?
N7 Ir2 N8 174.2(2) . . ?
N0AA Ir2 N1AA 77.5(2) . . ?
N8 Ir2 N0AA 88.7(2) . . ?
N8 Ir2 N1AA 94.6(2) . . ?
C00J Ir2 N7 94.6(2) . . ?
C00J Ir2 N0AA 94.2(2) . . ?
C00J Ir2 N1AA 170.4(2) . . ?
C00J Ir2 N8 80.3(2) . . ?
C00J Ir2 C01U 91.3(2) . . ?
C01U Ir2 N7 80.1(2) . . ?
C01U Ir2 N0AA 172.6(2) . . ?
C01U Ir2 N1AA 97.4(2) . . ?
C01U Ir2 N8 97.2(2) . . ?
N4 Ir1 N1 88.9(2) . . ?
N4 Ir1 N2 97.2(2) . . ?
N4 Ir1 N3 171.9(2) . . ?
N2 Ir1 N1 76.9(2) . . ?
C19 Ir1 N1 97.1(2) . . ?
C19 Ir1 N4 80.1(2) . . ?
C19 Ir1 N2 173.6(2) . . ?
C19 Ir1 N3 94.2(2) . . ?
C19 Ir1 C34 90.0(2) . . ?
N3 Ir1 N1 97.6(2) . . ?
N3 Ir1 N2 88.9(2) . . ?
C34 Ir1 N1 172.7(2) . . ?
C34 Ir1 N4 94.0(3) . . ?
C34 Ir1 N2 96.0(2) . . ?
C34 Ir1 N3 80.2(3) . . ?
N00Q S2 N017 100.8(3) . . ?
N6 S1 N5 100.3(3) . . ?
C00D N7 Ir2 116.4(4) . . ?
C00G N7 Ir2 124.5(4) . . ?
C00G N7 C00D 119.1(6) . . ?
C00K N0AA Ir2 126.6(5) . . ?
C00K N0AA C00T 117.6(5) . . ?
C00T N0AA Ir2 115.7(4) . . ?
C5 N1 Ir1 114.8(4) . . ?
C1 N1 Ir1 127.7(4) . . ?
C1 N1 C5 117.5(5) . . ?
C13 N4 Ir1 124.6(5) . . ?
C13 N4 C17 118.8(6) . . ?
C17 N4 Ir1 116.6(4) . . ?
C01J N1AA Ir2 114.5(4) . . ?
C01Y N1AA Ir2 127.8(4) . . ?
C01Y N1AA C01J 117.5(6) . . ?
N7 C00D C00R 120.4(6) . . ?
N7 C00D C016 114.2(6) . . ?
C00R C00D C016 125.4(6) . . ?
C6 N2 Ir1 116.2(4) . . ?
C10 N2 Ir1 126.6(4) . . ?
C10 N2 C6 117.0(6) . . ?
N7 C00G H00G 119.0 . . ?
N7 C00G C01H 122.0(6) . . ?
C01H C00G H00G 119.0 . . ?
C01E N8 Ir2 115.4(4) . . ?
C01V N8 Ir2 124.6(5) . . ?
C01V N8 C01E 119.9(6) . . ?
N4 C13 H13 118.9 . . ?
N4 C13 C14 122.1(7) . . ?
C14 C13 H13 118.9 . . ?
C00S C00J Ir2 115.1(5) . . ?
C011 C00J Ir2 127.5(5) . . ?
C011 C00J C00S 116.8(6) . . ?
N0AA C00K H00K 118.7 . . ?
N0AA C00K C013 122.5(6) . . ?
C013 C00K H00K 118.7 . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C21 C20 C19 121.3(7) . . ?
C11 N6 S1 107.3(5) . . ?
N4 C17 C18 113.5(6) . . ?
N4 C17 C16 120.6(7) . . ?
C16 C17 C18 125.9(7) . . ?
C02C N00Q S2 106.2(4) . . ?
C00D C00R H00R 119.9 . . ?
C00D C00R C01C 120.2(6) . . ?
C01C C00R H00R 119.9 . . ?
C00J C00S C01E 114.7(6) . . ?
C01K C00S C00J 122.0(7) . . ?
C01K C00S C01E 123.2(6) . . ?
N0AA C00T C018 121.8(6) . . ?
N0AA C00T C01J 116.2(5) . . ?
C018 C00T C01J 122.0(6) . . ?
C12 N5 S1 105.0(5) . . ?
N1 C5 C6 115.8(5) . . ?
N1 C5 C4 121.9(6) . . ?
C4 C5 C6 122.3(6) . . ?
C20 C19 Ir1 128.4(5) . . ?
C20 C19 C18 117.2(6) . . ?
C18 C19 Ir1 114.4(5) . . ?
C19 C18 C17 115.3(6) . . ?
C23 C18 C17 124.1(6) . . ?
C23 C18 C19 120.6(7) . . ?
N2 C6 C5 116.1(6) . . ?
N2 C6 C7 122.9(6) . . ?
C7 C6 C5 121.0(6) . . ?
C016 C010 H010 120.3 . . ?
C01F C010 H010 120.3 . . ?
C01F C010 C016 119.4(7) . . ?
C00J C011 H011 119.5 . . ?
C02A C011 C00J 120.9(6) . . ?
C02A C011 H011 119.5 . . ?
C28 N3 Ir1 115.8(5) . . ?
C24 N3 Ir1 124.4(5) . . ?
C24 N3 C28 119.7(6) . . ?
C00K C013 H013 119.9 . . ?
C01T C013 C00K 120.3(6) . . ?
C01T C013 H013 119.9 . . ?
N6 C11 C7 126.6(7) . . ?
N6 C11 C12 113.4(6) . . ?
C12 C11 C7 120.0(6) . . ?
C010 C016 C00D 124.2(6) . . ?
C010 C016 C01U 121.7(6) . . ?
C01U C016 C00D 114.1(6) . . ?
C024 N017 S2 106.1(5) . . ?
C00T C018 C01T 119.6(6) . . ?
C00T C018 C024 117.2(6) . . ?
C01T C018 C024 123.2(6) . . ?
C17 C16 H16 119.7 . . ?
C17 C16 C15 120.7(7) . . ?
C15 C16 H16 119.7 . . ?
N2 C10 H10 118.6 . . ?
N2 C10 C9 122.8(6) . . ?
C9 C10 H10 118.6 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.8(6) . . ?
C22 C21 H21 119.6 . . ?
C00R C01C H01C 120.6 . . ?
C01H C01C C00R 118.9(7) . . ?
C01H C01C H01C 120.6 . . ?
C01F C01D H01D 119.6 . . ?
C01I C01D H01D 119.6 . . ?
C01I C01D C01F 120.7(6) . . ?
N8 C01E C00S 114.3(6) . . ?
N8 C01E C02F 119.7(6) . . ?
C02F C01E C00S 125.9(6) . . ?
C010 C01F H01F 119.8 . . ?
C01D C01F C010 120.3(6) . . ?
C01D C01F H01F 119.8 . . ?
N3 C28 C27 119.9(7) . . ?
N3 C28 C29 113.6(6) . . ?
C27 C28 C29 126.5(6) . . ?
C00G C01H C01C 119.4(6) . . ?
C00G C01H H01H 120.3 . . ?
C01C C01H H01H 120.3 . . ?
C01D C01I H01I 118.9 . . ?
C01D C01I C01U 122.1(6) . . ?
C01U C01I H01I 118.9 . . ?
N1AA C01J C00T 116.1(6) . . ?
N1AA C01J C02I 122.9(6) . . ?
C02I C01J C00T 121.1(6) . . ?
C00S C01K H01K 120.3 . . ?
C00S C01K C021 119.5(7) . . ?
C021 C01K H01K 120.3 . . ?
C33 C34 Ir1 127.8(5) . . ?
C33 C34 C29 117.3(6) . . ?
C29 C34 Ir1 114.8(5) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 C34 120.5(7) . . ?
C32 C33 H33 119.7 . . ?
C6 C7 C11 118.0(6) . . ?
C6 C7 C8 118.9(6) . . ?
C8 C7 C11 123.0(6) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 119.0(6) . . ?
C23 C22 H22 120.5 . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.7(6) . . ?
C2 C1 H1 118.1 . . ?
N3 C24 H24 119.5 . . ?
N3 C24 C25 121.0(7) . . ?
C25 C24 H24 119.5 . . ?
C7 C8 H8 121.0 . . ?
C9 C8 C7 118.0(7) . . ?
C9 C8 H8 121.0 . . ?
C013 C01T C018 118.0(6) . . ?
C013 C01T H01T 121.0 . . ?
C018 C01T H01T 121.0 . . ?
C016 C01U Ir2 115.0(4) . . ?
C01I C01U Ir2 129.3(5) . . ?
C01I C01U C016 115.7(6) . . ?
N8 C01V H01V 119.2 . . ?
N8 C01V C01Z 121.5(7) . . ?
C01Z C01V H01V 119.2 . . ?
C10 C9 H9 119.8 . . ?
C8 C9 C10 120.4(7) . . ?
C8 C9 H9 119.8 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.4(7) . . ?
C15 C14 H14 120.3 . . ?
N1AA C01Y H01Y 118.4 . . ?
N1AA C01Y C027 123.2(6) . . ?
C027 C01Y H01Y 118.4 . . ?
C01V C01Z H01Z 120.2 . . ?
C01V C01Z C028 119.7(7) . . ?
C028 C01Z H01Z 120.2 . . ?
C18 C23 H23 119.5 . . ?
C22 C23 C18 120.9(7) . . ?
C22 C23 H23 119.5 . . ?
C01K C021 H021 120.3 . . ?
C01K C021 C02A 119.5(7) . . ?
C02A C021 H021 120.3 . . ?
N5 C12 C11 114.0(6) . . ?
N5 C12 C4 123.9(6) . . ?
C11 C12 C4 122.1(6) . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.5(7) . . ?
C26 C25 H25 119.8 . . ?
N017 C024 C018 125.2(6) . . ?
N017 C024 C02C 113.2(6) . . ?
C018 C024 C02C 121.6(6) . . ?
C28 C27 H27 119.7 . . ?
C28 C27 C26 120.6(7) . . ?
C26 C27 H27 119.7 . . ?
C16 C15 C14 118.4(7) . . ?
C16 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
C01Y C027 H027 120.3 . . ?
C02G C027 C01Y 119.3(6) . . ?
C02G C027 H027 120.3 . . ?
C01Z C028 H028 120.7 . . ?
C02F C028 C01Z 118.6(7) . . ?
C02F C028 H028 120.7 . . ?
C25 C26 H26 120.8 . . ?
C27 C26 C25 118.3(7) . . ?
C27 C26 H26 120.8 . . ?
C011 C02A C021 121.2(7) . . ?
C011 C02A H02A 119.4 . . ?
C021 C02A H02A 119.4 . . ?
C5 C4 C12 116.5(6) . . ?
C5 C4 C3 119.2(6) . . ?
C3 C4 C12 124.2(6) . . ?
N00Q C02C C024 113.7(6) . . ?
N00Q C02C C02I 126.2(6) . . ?
C024 C02C C02I 120.1(6) . . ?
C34 C29 C28 115.5(6) . . ?
C30 C29 C28 123.2(7) . . ?
C30 C29 C34 121.4(7) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 C4 118.5(6) . . ?
C2 C3 H3 120.8 . . ?
C01E C02F H02F 119.7 . . ?
C028 C02F C01E 120.5(7) . . ?
C028 C02F H02F 119.7 . . ?
C027 C02G H02G 120.9 . . ?
C027 C02G C02I 118.3(7) . . ?
C02I C02G H02G 120.9 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.1(6) . . ?
C3 C2 H2 120.4 . . ?
C01J C02I C02C 117.9(6) . . ?
C01J C02I C02G 118.8(6) . . ?
C02G C02I C02C 123.3(6) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 C33 121.1(8) . . ?
C31 C32 H32 119.5 . . ?
C32 C31 H31 120.1 . . ?
C32 C31 C30 119.8(7) . . ?
C30 C31 H31 120.1 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(7) . . ?
C31 C30 H30 120.0 . . ?
C1AA O5 H5 109.5 . . ?
H6A O6 H6B 109.5 . . ?
C0AA O7 H7 109.5 . . ?
H9A O9 H9B 109.4 . . ?
H1AD O1AA H1AE 109.5 . . ?
O7 C0AA H0AA 109.5 . . ?
O7 C0AA H0AB 109.5 . . ?
O7 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
O5 C1AA H1AA 109.5 . . ?
O5 C1AA H1AB 109.5 . . ?
O5 C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
H0AD O0AA H0AE 109.5 . . ?
H2A O2 H2B 109.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_properties_physical    Air-sensitive,Light-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_irpt2clo4
_database_code_depnum_ccdc_archive 'CCDC 1821794'
loop_
_audit_author_name
_audit_author_address
'Satish Bhat' 'Karnatak University'
_audit_update_record             
;
2018-02-03 deposited with the CCDC.	2020-09-17 downloaded from the CCDC.
;
_audit_creation_date             2018-01-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H22 Ir N6 S, Cl O4, 2(C2 H3 N)'
_chemical_formula_sum            'C42 H28 Cl Ir N8 O4 S'
_chemical_formula_weight         968.43
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   19.7750(6)
_cell_length_b                   17.4755(6)
_cell_length_c                   22.2462(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7687.8(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.325
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             3824
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44770
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        64.588
_diffrn_reflns_theta_max         64.588
_diffrn_reflns_theta_min         3.917
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5337
_reflns_number_total             6271
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.688
_refine_diff_density_min         -2.906
_refine_diff_density_rms         0.381
_refine_ls_extinction_coef       0.00050(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         6271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0775
_refine_ls_restrained_S_all      1.067
_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)+(0.1672P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2033
_refine_ls_wR_factor_ref         0.2148
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00C(H00C), C00D(H00D), C00E(H00E), C00J(H00J), C00K(H00K),
 C00O(H00O), C00Q(H00Q), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X), C010(H010), C014(H014), C017(H017), C018(H018),
 C01A(H01A), C01B(H01B), C01C(H01C), C01E(H01E)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir01 Ir 0.70877(2) 0.37782(2) 0.55826(2) 0.0163(2) Uani 1 1 d . . . . .
Cl02 Cl 0.57882(9) 0.55668(11) 0.75390(8) 0.0356(5) Uani 1 1 d . . . . .
S003 S 0.51745(10) 0.73438(10) 0.46710(11) 0.0399(6) Uani 1 1 d . . . . .
N004 N 0.7874(3) 0.4050(4) 0.5014(3) 0.0204(13) Uani 1 1 d . . . . .
N005 N 0.6334(3) 0.4158(3) 0.4958(2) 0.0174(12) Uani 1 1 d . . . . .
N006 N 0.6384(3) 0.3396(3) 0.6186(3) 0.0221(12) Uani 1 1 d . . . . .
C007 C 0.7866(3) 0.3569(5) 0.6145(4) 0.0224(16) Uani 1 1 d . . . . .
O008 O 0.5527(3) 0.5523(4) 0.6937(3) 0.0477(15) Uani 1 1 d . . . . .
N009 N 0.5716(3) 0.7212(3) 0.5214(3) 0.0330(15) Uani 1 1 d . . . . .
O00A O 0.5384(3) 0.5107(4) 0.7938(3) 0.0517(16) Uani 1 1 d . . . . .
C00B C 0.7411(3) 0.2287(4) 0.4879(3) 0.0235(15) Uani 1 1 d . . . . .
H00B H 0.7730 0.2548 0.4650 0.028 Uiso 1 1 calc R . . . .
C00C C 0.6832(4) 0.1090(4) 0.5099(4) 0.0270(17) Uani 1 1 d . . . . .
H00C H 0.6755 0.0576 0.5015 0.032 Uiso 1 1 calc R . . . .
C00D C 0.5572(3) 0.4051(4) 0.4131(3) 0.0241(15) Uani 1 1 d . . . . .
H00D H 0.5376 0.3745 0.3837 0.029 Uiso 1 1 calc R . . . .
C00E C 0.5404(3) 0.4814(4) 0.4179(3) 0.0253(15) Uani 1 1 d . . . . .
H00E H 0.5092 0.5031 0.3917 0.030 Uiso 1 1 calc R . . . .
C00F C 0.5892(3) 0.6487(4) 0.5187(3) 0.0221(15) Uani 1 1 d . . . . .
C00G C 0.9096(4) 0.4155(4) 0.4965(4) 0.0281(16) Uani 1 1 d . . . . .
C00H C 0.6507(4) 0.5340(4) 0.5485(3) 0.0209(15) Uani 1 1 d . . . . .
C00I C 0.6169(3) 0.4915(4) 0.5012(3) 0.0187(14) Uani 1 1 d . . . . .
C00J C 0.6009(4) 0.1062(4) 0.5965(4) 0.0280(16) Uani 1 1 d . . . . .
H00J H 0.5930 0.0542 0.5912 0.034 Uiso 1 1 calc R . . . .
C00K C 0.9042(4) 0.4365(4) 0.4361(3) 0.0317(18) Uani 1 1 d . . . . .
H00K H 0.9427 0.4480 0.4138 0.038 Uiso 1 1 calc R . . . .
N00L N 0.5150(3) 0.6485(4) 0.4386(3) 0.0325(16) Uani 1 1 d . . . . .
O00M O 0.6472(3) 0.5275(4) 0.7541(3) 0.0496(16) Uani 1 1 d . . . . .
O00N O 0.5784(4) 0.6339(4) 0.7743(3) 0.0519(18) Uani 1 1 d . . . . .
C00O C 0.6041(4) 0.3746(4) 0.4532(4) 0.0254(18) Uani 1 1 d . . . . .
H00O H 0.6153 0.3230 0.4500 0.031 Uiso 1 1 calc R . . . .
C00P C 0.6485(4) 0.1446(5) 0.5570(3) 0.0247(17) Uani 1 1 d . . . . .
C00Q C 0.7274(3) 0.5330(4) 0.6274(3) 0.0213(14) Uani 1 1 d . . . . .
H00Q H 0.7590 0.5070 0.6507 0.026 Uiso 1 1 calc R . . . .
N00R N 0.6960(3) 0.4946(3) 0.5828(3) 0.0214(13) Uani 1 1 d . . . . .
C00S C 0.6061(4) 0.3783(4) 0.6603(4) 0.0259(17) Uani 1 1 d . . . . .
H00S H 0.6141 0.4306 0.6632 0.031 Uiso 1 1 calc R . . . .
C00T C 0.7845(4) 0.4237(5) 0.4434(3) 0.0258(19) Uani 1 1 d . . . . .
H00T H 0.7427 0.4258 0.4245 0.031 Uiso 1 1 calc R . . . .
C00U C 0.5676(4) 0.1436(4) 0.6406(3) 0.0268(16) Uani 1 1 d . . . . .
H00U H 0.5372 0.1171 0.6648 0.032 Uiso 1 1 calc R . . . .
C00V C 0.6693(3) 0.6493(4) 0.6053(3) 0.0228(15) Uani 1 1 d . . . . .
H00V H 0.6605 0.7007 0.6129 0.027 Uiso 1 1 calc R . . . .
C00W C 0.8424(4) 0.4401(4) 0.4107(4) 0.0298(16) Uani 1 1 d . . . . .
H00W H 0.8385 0.4538 0.3704 0.036 Uiso 1 1 calc R . . . .
C00X C 0.9717(4) 0.4094(4) 0.5299(4) 0.0327(19) Uani 1 1 d . . . . .
H00X H 1.0124 0.4213 0.5113 0.039 Uiso 1 1 calc R . . . .
C00Y C 0.5574(3) 0.6063(4) 0.4721(3) 0.0233(15) Uani 1 1 d . . . . .
C00Z C 0.8504(3) 0.3986(4) 0.5275(3) 0.0191(14) Uiso 1 1 d . . . . .
C010 C 0.5602(4) 0.3450(5) 0.7005(3) 0.0319(17) Uani 1 1 d . . . . .
H010 H 0.5394 0.3745 0.7299 0.038 Uiso 1 1 calc R . . . .
C011 C 0.6601(3) 0.2233(4) 0.5675(3) 0.0209(15) Uani 1 1 d . . . . .
C012 C 0.6370(4) 0.6121(4) 0.5594(3) 0.0223(18) Uani 1 1 d . . . . .
C013 C 0.9124(4) 0.3673(4) 0.6191(4) 0.0301(18) Uani 1 1 d . . . . .
C014 C 0.5465(4) 0.2676(5) 0.6956(4) 0.0333(17) Uani 1 1 d . . . . .
H014 H 0.5162 0.2441 0.7218 0.040 Uiso 1 1 calc R . . . .
C015 C 0.5708(3) 0.5256(4) 0.4621(3) 0.0228(15) Uani 1 1 d . . . . .
C016 C 0.6245(3) 0.2614(4) 0.6133(3) 0.0235(15) Uani 1 1 d . . . . .
C017 C 0.7283(4) 0.1500(4) 0.4764(4) 0.0285(16) Uani 1 1 d . . . . .
H017 H 0.7513 0.1258 0.4452 0.034 Uiso 1 1 calc R . . . .
C018 C 0.7881(3) 0.3288(5) 0.6735(4) 0.0288(18) Uani 1 1 d . . . . .
H018 H 0.7477 0.3153 0.6921 0.035 Uiso 1 1 calc R . . . .
C019 C 0.8506(4) 0.3744(3) 0.5898(3) 0.0209(16) Uani 1 1 d . . . . .
C01A C 0.9715(4) 0.3866(4) 0.5878(5) 0.037(2) Uani 1 1 d . . . . .
H01A H 1.0127 0.3836 0.6079 0.045 Uiso 1 1 calc R . . . .
C01B C 0.9096(4) 0.3394(5) 0.6782(4) 0.040(2) Uani 1 1 d . . . . .
H01B H 0.9496 0.3335 0.6997 0.048 Uiso 1 1 calc R . . . .
C01C C 0.7147(3) 0.6098(4) 0.6402(4) 0.0235(17) Uani 1 1 d . . . . .
H01C H 0.7367 0.6339 0.6719 0.028 Uiso 1 1 calc R . . . .
C01D C 0.7063(3) 0.2673(4) 0.5333(4) 0.0203(16) Uani 1 1 d . . . . .
C01E C 0.8489(4) 0.3203(5) 0.7051(4) 0.041(2) Uani 1 1 d . . . . .
H01E H 0.8484 0.3018 0.7443 0.049 Uiso 1 1 calc R . . . .
C01F C 0.5790(3) 0.2253(4) 0.6506(3) 0.0260(16) Uani 1 1 d . . . . .
C1 C 0.1584(5) 0.5185(7) 0.1908(6) 0.071(3) Uani 1 1 d . . . . .
N2 N 0.1878(7) 0.5443(9) 0.1485(6) 0.105(4) Uani 1 1 d . . . . .
C3 C 0.1284(7) 0.4758(9) 0.2369(6) 0.086(4) Uani 1 1 d . . . . .
H3A H 0.0821 0.4913 0.2416 0.129 Uiso 1 1 calc GR . . . .
H3B H 0.1524 0.4843 0.2738 0.129 Uiso 1 1 calc GR . . . .
H3C H 0.1301 0.4224 0.2269 0.129 Uiso 1 1 calc GR . . . .
C4 C 0.1693(10) 0.1407(11) 0.1732(9) 0.118(6) Uani 1 1 d . . . . .
H4A H 0.1900 0.1229 0.2096 0.177 Uiso 1 1 calc GR . . . .
H4B H 0.1979 0.1284 0.1396 0.177 Uiso 1 1 calc GR . . . .
H4C H 0.1262 0.1163 0.1681 0.177 Uiso 1 1 calc GR . . . .
C5 C 0.1592(19) 0.2309(18) 0.1766(11) 0.202(17) Uani 1 1 d . . . . .
N9 N 0.1639(19) 0.2915(16) 0.1766(11) 0.242(17) 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
Ir01 N004 2.059(6) . ?
Ir01 N005 2.143(5) . ?
Ir01 N006 2.046(6) . ?
Ir01 C007 2.016(7) . ?
Ir01 N00R 2.128(6) . ?
Ir01 C01D 2.009(7) . ?
Cl02 O008 1.438(6) . ?
Cl02 O00A 1.440(7) . ?
Cl02 O00M 1.445(6) . ?
Cl02 O00N 1.424(6) . ?
S003 N009 1.630(7) . ?
S003 N00L 1.630(7) . ?
N004 C00T 1.332(10) . ?
N004 C00Z 1.378(9) . ?
N005 C00I 1.366(8) . ?
N005 C00O 1.325(10) . ?
N006 C00S 1.312(10) . ?
N006 C016 1.399(9) . ?
C007 C018 1.402(12) . ?
C007 C019 1.412(11) . ?
N009 C00F 1.315(9) . ?
C00B H00B 0.9300 . ?
C00B C017 1.422(10) . ?
C00B C01D 1.397(10) . ?
C00C H00C 0.9300 . ?
C00C C00P 1.396(11) . ?
C00C C017 1.368(12) . ?
C00D H00D 0.9300 . ?
C00D C00E 1.379(10) . ?
C00D C00O 1.392(11) . ?
C00E H00E 0.9300 . ?
C00E C015 1.389(10) . ?
C00F C00Y 1.420(11) . ?
C00F C012 1.457(11) . ?
C00G C00K 1.397(11) . ?
C00G C00X 1.439(11) . ?
C00G C00Z 1.391(10) . ?
C00H C00I 1.452(10) . ?
C00H N00R 1.363(9) . ?
C00H C012 1.411(11) . ?
C00I C015 1.393(10) . ?
C00J H00J 0.9300 . ?
C00J C00P 1.452(11) . ?
C00J C00U 1.350(11) . ?
C00K H00K 0.9300 . ?
C00K C00W 1.349(12) . ?
N00L C00Y 1.344(10) . ?
C00O H00O 0.9300 . ?
C00P C011 1.415(11) . ?
C00Q H00Q 0.9300 . ?
C00Q N00R 1.350(9) . ?
C00Q C01C 1.394(11) . ?
C00S H00S 0.9300 . ?
C00S C010 1.400(11) . ?
C00T H00T 0.9300 . ?
C00T C00W 1.386(10) . ?
C00U H00U 0.9300 . ?
C00U C01F 1.464(10) . ?
C00V H00V 0.9300 . ?
C00V C012 1.369(10) . ?
C00V C01C 1.373(11) . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00X C01A 1.348(14) . ?
C00Y C015 1.452(10) . ?
C00Z C019 1.451(11) . ?
C010 H010 0.9300 . ?
C010 C014 1.385(11) . ?
C011 C016 1.405(11) . ?
C011 C01D 1.415(10) . ?
C013 C019 1.391(11) . ?
C013 C01A 1.403(13) . ?
C013 C01B 1.402(12) . ?
C014 H014 0.9300 . ?
C014 C01F 1.401(11) . ?
C016 C01F 1.377(10) . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C018 C01E 1.400(11) . ?
C01A H01A 0.9300 . ?
C01B H01B 0.9300 . ?
C01B C01E 1.382(13) . ?
C01C H01C 0.9300 . ?
C01E H01E 0.9300 . ?
C1 N2 1.193(17) . ?
C1 C3 1.401(18) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C5 1.59(4) . ?
C5 N9 1.06(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N004 Ir01 N005 93.2(2) . . ?
N004 Ir01 N00R 91.5(2) . . ?
N006 Ir01 N004 172.6(2) . . ?
N006 Ir01 N005 93.1(2) . . ?
N006 Ir01 N00R 93.7(2) . . ?
C007 Ir01 N004 81.2(3) . . ?
C007 Ir01 N005 171.5(3) . . ?
C007 Ir01 N006 93.0(3) . . ?
C007 Ir01 N00R 96.1(3) . . ?
N00R Ir01 N005 77.6(2) . . ?
C01D Ir01 N004 94.1(3) . . ?
C01D Ir01 N005 95.8(2) . . ?
C01D Ir01 N006 81.4(3) . . ?
C01D Ir01 C007 90.9(3) . . ?
C01D Ir01 N00R 171.7(2) . . ?
O008 Cl02 O00A 110.2(4) . . ?
O008 Cl02 O00M 108.6(4) . . ?
O00A Cl02 O00M 108.7(4) . . ?
O00N Cl02 O008 110.2(4) . . ?
O00N Cl02 O00A 109.2(4) . . ?
O00N Cl02 O00M 109.8(4) . . ?
N00L S003 N009 100.2(3) . . ?
C00T N004 Ir01 128.3(5) . . ?
C00T N004 C00Z 117.7(6) . . ?
C00Z N004 Ir01 113.9(5) . . ?
C00I N005 Ir01 114.2(4) . . ?
C00O N005 Ir01 126.8(5) . . ?
C00O N005 C00I 119.0(6) . . ?
C00S N006 Ir01 128.7(5) . . ?
C00S N006 C016 117.9(6) . . ?
C016 N006 Ir01 113.3(4) . . ?
C018 C007 Ir01 131.4(5) . . ?
C018 C007 C019 114.8(6) . . ?
C019 C007 Ir01 113.9(6) . . ?
C00F N009 S003 106.1(5) . . ?
C017 C00B H00B 119.6 . . ?
C01D C00B H00B 119.6 . . ?
C01D C00B C017 120.7(7) . . ?
C00P C00C H00C 120.1 . . ?
C017 C00C H00C 120.1 . . ?
C017 C00C C00P 119.7(7) . . ?
C00E C00D H00D 120.6 . . ?
C00E C00D C00O 118.8(7) . . ?
C00O C00D H00D 120.6 . . ?
C00D C00E H00E 120.4 . . ?
C00D C00E C015 119.2(6) . . ?
C015 C00E H00E 120.4 . . ?
N009 C00F C00Y 114.7(6) . . ?
N009 C00F C012 124.5(7) . . ?
C00Y C00F C012 120.8(6) . . ?
C00K C00G C00X 125.5(7) . . ?
C00Z C00G C00K 117.9(7) . . ?
C00Z C00G C00X 116.6(7) . . ?
N00R C00H C00I 116.6(6) . . ?
N00R C00H C012 121.3(7) . . ?
C012 C00H C00I 122.1(7) . . ?
N005 C00I C00H 116.7(6) . . ?
N005 C00I C015 121.1(6) . . ?
C015 C00I C00H 122.2(6) . . ?
C00P C00J H00J 118.9 . . ?
C00U C00J H00J 118.9 . . ?
C00U C00J C00P 122.2(7) . . ?
C00G C00K H00K 120.5 . . ?
C00W C00K C00G 119.0(7) . . ?
C00W C00K H00K 120.5 . . ?
C00Y N00L S003 105.7(5) . . ?
N005 C00O C00D 122.8(6) . . ?
N005 C00O H00O 118.6 . . ?
C00D C00O H00O 118.6 . . ?
C00C C00P C00J 124.5(7) . . ?
C00C C00P C011 118.6(7) . . ?
C011 C00P C00J 116.9(7) . . ?
N00R C00Q H00Q 118.5 . . ?
N00R C00Q C01C 123.0(7) . . ?
C01C C00Q H00Q 118.5 . . ?
C00H N00R Ir01 114.8(5) . . ?
C00Q N00R Ir01 127.6(5) . . ?
C00Q N00R C00H 117.5(6) . . ?
N006 C00S H00S 118.2 . . ?
N006 C00S C010 123.5(6) . . ?
C010 C00S H00S 118.2 . . ?
N004 C00T H00T 119.2 . . ?
N004 C00T C00W 121.7(7) . . ?
C00W C00T H00T 119.2 . . ?
C00J C00U H00U 119.8 . . ?
C00J C00U C01F 120.5(7) . . ?
C01F C00U H00U 119.8 . . ?
C012 C00V H00V 120.4 . . ?
C012 C00V C01C 119.1(7) . . ?
C01C C00V H00V 120.4 . . ?
C00K C00W C00T 121.2(7) . . ?
C00K C00W H00W 119.4 . . ?
C00T C00W H00W 119.4 . . ?
C00G C00X H00X 119.6 . . ?
C01A C00X C00G 120.9(7) . . ?
C01A C00X H00X 119.6 . . ?
C00F C00Y C015 122.5(6) . . ?
N00L C00Y C00F 113.3(6) . . ?
N00L C00Y C015 124.2(7) . . ?
N004 C00Z C00G 122.4(6) . . ?
N004 C00Z C019 115.4(6) . . ?
C00G C00Z C019 122.2(6) . . ?
C00S C010 H010 120.6 . . ?
C014 C010 C00S 118.9(7) . . ?
C014 C010 H010 120.6 . . ?
C00P C011 C01D 122.9(7) . . ?
C016 C011 C00P 120.0(6) . . ?
C016 C011 C01D 117.1(6) . . ?
C00H C012 C00F 116.2(7) . . ?
C00V C012 C00F 123.9(7) . . ?
C00V C012 C00H 119.9(7) . . ?
C019 C013 C01A 118.6(8) . . ?
C019 C013 C01B 115.8(8) . . ?
C01B C013 C01A 125.6(8) . . ?
C010 C014 H014 120.6 . . ?
C010 C014 C01F 118.7(7) . . ?
C01F C014 H014 120.6 . . ?
C00E C015 C00I 119.1(6) . . ?
C00E C015 C00Y 124.7(7) . . ?
C00I C015 C00Y 116.1(6) . . ?
N006 C016 C011 115.2(6) . . ?
C01F C016 N006 121.6(7) . . ?
C01F C016 C011 123.2(6) . . ?
C00B C017 H017 119.2 . . ?
C00C C017 C00B 121.6(7) . . ?
C00C C017 H017 119.2 . . ?
C007 C018 H018 119.1 . . ?
C01E C018 C007 121.8(7) . . ?
C01E C018 H018 119.1 . . ?
C007 C019 C00Z 115.5(6) . . ?
C013 C019 C007 125.9(7) . . ?
C013 C019 C00Z 118.5(7) . . ?
C00X C01A C013 123.2(8) . . ?
C00X C01A H01A 118.4 . . ?
C013 C01A H01A 118.4 . . ?
C013 C01B H01B 119.2 . . ?
C01E C01B C013 121.6(7) . . ?
C01E C01B H01B 119.2 . . ?
C00Q C01C H01C 120.4 . . ?
C00V C01C C00Q 119.2(7) . . ?
C00V C01C H01C 120.4 . . ?
C00B C01D Ir01 130.7(5) . . ?
C00B C01D C011 116.4(6) . . ?
C011 C01D Ir01 112.9(5) . . ?
C018 C01E H01E 119.9 . . ?
C01B C01E C018 120.1(8) . . ?
C01B C01E H01E 119.9 . . ?
C014 C01F C00U 123.5(7) . . ?
C016 C01F C00U 117.1(7) . . ?
C016 C01F C014 119.4(6) . . ?
N2 C1 C3 169.8(17) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
N9 C5 C4 167(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir01 N004 C00T C00W -179.5(6) . . . . ?
Ir01 N004 C00Z C00G -179.2(5) . . . . ?
Ir01 N004 C00Z C019 -0.2(8) . . . . ?
Ir01 N005 C00I C00H -1.7(7) . . . . ?
Ir01 N005 C00I C015 177.2(5) . . . . ?
Ir01 N005 C00O C00D -177.5(6) . . . . ?
Ir01 N006 C00S C010 -177.9(6) . . . . ?
Ir01 N006 C016 C011 -0.8(7) . . . . ?
Ir01 N006 C016 C01F 179.3(5) . . . . ?
Ir01 C007 C018 C01E -178.5(6) . . . . ?
Ir01 C007 C019 C00Z -4.4(8) . . . . ?
Ir01 C007 C019 C013 178.3(5) . . . . ?
S003 N009 C00F C00Y -0.1(8) . . . . ?
S003 N009 C00F C012 -179.9(6) . . . . ?
S003 N00L C00Y C00F -0.5(8) . . . . ?
S003 N00L C00Y C015 -179.8(6) . . . . ?
N004 C00T C00W C00K 1.1(12) . . . . ?
N004 C00Z C019 C007 3.0(9) . . . . ?
N004 C00Z C019 C013 -179.5(6) . . . . ?
N005 C00I C015 C00E 1.2(10) . . . . ?
N005 C00I C015 C00Y -179.9(6) . . . . ?
N006 C00S C010 C014 -1.6(13) . . . . ?
N006 C016 C01F C00U 179.2(6) . . . . ?
N006 C016 C01F C014 -1.1(10) . . . . ?
C007 C018 C01E C01B -0.5(13) . . . . ?
N009 S003 N00L C00Y 0.4(6) . . . . ?
N009 C00F C00Y N00L 0.4(9) . . . . ?
N009 C00F C00Y C015 179.7(7) . . . . ?
N009 C00F C012 C00H -178.6(7) . . . . ?
N009 C00F C012 C00V 0.0(12) . . . . ?
C00C C00P C011 C016 178.0(7) . . . . ?
C00C C00P C011 C01D -1.3(11) . . . . ?
C00D C00E C015 C00I -0.8(10) . . . . ?
C00D C00E C015 C00Y -179.6(7) . . . . ?
C00E C00D C00O N005 -0.1(12) . . . . ?
C00F C00Y C015 C00E 179.0(7) . . . . ?
C00F C00Y C015 C00I 0.1(10) . . . . ?
C00G C00K C00W C00T 0.4(11) . . . . ?
C00G C00X C01A C013 0.3(11) . . . . ?
C00G C00Z C019 C007 -178.0(7) . . . . ?
C00G C00Z C019 C013 -0.5(10) . . . . ?
C00H C00I C015 C00E 180.0(6) . . . . ?
C00H C00I C015 C00Y -1.1(10) . . . . ?
C00I N005 C00O C00D 0.4(11) . . . . ?
C00I C00H N00R Ir01 0.9(8) . . . . ?
C00I C00H N00R C00Q -179.4(6) . . . . ?
C00I C00H C012 C00F -2.5(10) . . . . ?
C00I C00H C012 C00V 178.8(6) . . . . ?
C00J C00P C011 C016 -2.0(10) . . . . ?
C00J C00P C011 C01D 178.6(6) . . . . ?
C00J C00U C01F C014 -179.7(7) . . . . ?
C00J C00U C01F C016 0.0(10) . . . . ?
C00K C00G C00X C01A -178.3(7) . . . . ?
C00K C00G C00Z N004 -2.6(10) . . . . ?
C00K C00G C00Z C019 178.4(7) . . . . ?
N00L S003 N009 C00F -0.1(6) . . . . ?
N00L C00Y C015 C00E -1.7(12) . . . . ?
N00L C00Y C015 C00I 179.4(7) . . . . ?
C00O N005 C00I C00H -179.9(7) . . . . ?
C00O N005 C00I C015 -1.0(10) . . . . ?
C00O C00D C00E C015 0.2(11) . . . . ?
C00P C00C C017 C00B -0.2(11) . . . . ?
C00P C00J C00U C01F -0.4(11) . . . . ?
C00P C011 C016 N006 -178.2(6) . . . . ?
C00P C011 C016 C01F 1.7(11) . . . . ?
C00P C011 C01D Ir01 178.4(5) . . . . ?
C00P C011 C01D C00B -0.4(10) . . . . ?
N00R C00H C00I N005 0.5(9) . . . . ?
N00R C00H C00I C015 -178.3(6) . . . . ?
N00R C00H C012 C00F 178.2(6) . . . . ?
N00R C00H C012 C00V -0.5(11) . . . . ?
N00R C00Q C01C C00V -1.4(11) . . . . ?
C00S N006 C016 C011 179.3(7) . . . . ?
C00S N006 C016 C01F -0.5(10) . . . . ?
C00S C010 C014 C01F 0.0(12) . . . . ?
C00T N004 C00Z C00G 4.0(11) . . . . ?
C00T N004 C00Z C019 -177.0(7) . . . . ?
C00U C00J C00P C00C -178.6(7) . . . . ?
C00U C00J C00P C011 1.4(11) . . . . ?
C00X C00G C00K C00W -179.8(7) . . . . ?
C00X C00G C00Z N004 177.5(7) . . . . ?
C00X C00G C00Z C019 -1.4(10) . . . . ?
C00Y C00F C012 C00H 1.6(10) . . . . ?
C00Y C00F C012 C00V -179.7(7) . . . . ?
C00Z N004 C00T C00W -3.2(11) . . . . ?
C00Z C00G C00K C00W 0.4(11) . . . . ?
C00Z C00G C00X C01A 1.6(10) . . . . ?
C010 C014 C01F C00U -179.0(7) . . . . ?
C010 C014 C01F C016 1.3(11) . . . . ?
C011 C016 C01F C00U -0.6(10) . . . . ?
C011 C016 C01F C014 179.1(7) . . . . ?
C012 C00F C00Y N00L -179.8(7) . . . . ?
C012 C00F C00Y C015 -0.5(11) . . . . ?
C012 C00H C00I N005 -178.7(6) . . . . ?
C012 C00H C00I C015 2.4(10) . . . . ?
C012 C00H N00R Ir01 -179.8(5) . . . . ?
C012 C00H N00R C00Q -0.1(10) . . . . ?
C012 C00V C01C C00Q 0.7(11) . . . . ?
C013 C01B C01E C018 -0.1(13) . . . . ?
C016 N006 C00S C010 1.9(11) . . . . ?
C016 C011 C01D Ir01 -1.0(8) . . . . ?
C016 C011 C01D C00B -179.8(6) . . . . ?
C017 C00B C01D Ir01 -176.6(5) . . . . ?
C017 C00B C01D C011 1.9(10) . . . . ?
C017 C00C C00P C00J -178.3(7) . . . . ?
C017 C00C C00P C011 1.6(11) . . . . ?
C018 C007 C019 C00Z 176.0(7) . . . . ?
C018 C007 C019 C013 -1.3(11) . . . . ?
C019 C007 C018 C01E 1.1(11) . . . . ?
C019 C013 C01A C00X -2.3(11) . . . . ?
C019 C013 C01B C01E 0.0(12) . . . . ?
C01A C013 C019 C007 179.5(7) . . . . ?
C01A C013 C019 C00Z 2.3(10) . . . . ?
C01A C013 C01B C01E -178.6(8) . . . . ?
C01B C013 C019 C007 0.8(11) . . . . ?
C01B C013 C019 C00Z -176.4(7) . . . . ?
C01B C013 C01A C00X 176.3(8) . . . . ?
C01C C00Q N00R Ir01 -179.3(5) . . . . ?
C01C C00Q N00R C00H 1.0(10) . . . . ?
C01C C00V C012 C00F -178.4(7) . . . . ?
C01C C00V C012 C00H 0.2(11) . . . . ?
C01D C00B C017 C00C -1.7(11) . . . . ?
C01D C011 C016 N006 1.3(9) . . . . ?
C01D C011 C016 C01F -178.9(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Light-sensitive
_exptl_crystal_preparation       Luminescent
