# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1916158'
loop_
_audit_author_name
_audit_author_address
IrOBN
;xianjiaotonguniversity
China
;
_audit_update_record             
;
2019-05-15 deposited with the CCDC.	2021-07-19 downloaded from the CCDC.
;
_audit_creation_date             2019-04-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C Cl2, C61 H47 B2 Ir N4 O2, 2(C Cl3)'
_chemical_formula_sum            'C64 H47 B2 Cl8 Ir N4 O2'
_chemical_formula_weight         1401.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
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'

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

_cell_length_a                   14.570(5)
_cell_length_b                   14.688(5)
_cell_length_c                   16.570(6)
_cell_angle_alpha                86.389(4)
_cell_angle_beta                 64.107(4)
_cell_angle_gamma                74.086(4)
_cell_volume                     3061.2(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.487
_cell_measurement_theta_min      2.380
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.577
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.085
_exptl_transmission_factor_max   0.89756
_exptl_transmission_factor_min   0.10387
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29439
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.597
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9474
_reflns_number_total             10757
_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       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         2.531
_refine_diff_density_min         -2.389
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         10757
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0547
_refine_ls_restrained_S_all      1.043
_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)+(0.0909P)²+18.5274P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1535
_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. Rigid bond restraints
 C1, C2, C3, C4, C5, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C7, C12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C7, C11, C10, C9, C8, C12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
C7 \\sim C12: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C7 \\sim C11 \\sim C10 \\sim C9 \\sim C8 \\sim C12: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C33) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(Cl2A)=Sof(Cl3A)=Sof(Cl4A)=Sof(Cl5A)=Sof(Cl6A)=1-FVAR(1)
 Sof(Cl2)=Sof(Cl3)=Sof(Cl4)=Sof(Cl5)=Sof(Cl6)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C12(H12), C11(H11), C10(H10), C9(H9),
 C8(H8), C13(H13), C14(H14), C15(H15), C16(H16), C21(H21), C22(H22), C25(H25),
 C26(H26), C27(H27), C28(H28), C31(H31), C34(H34), C35(H35), C36(H36), C37(H37),
  C42(H42), C43(H43), C46(H46), C47(H47), C48(H48), C49(H49), C51(H51),
 C52(H52), C53(H53), C54(H54), C55(H55), C58(H58), C59(H59), C60(H60), C61(H61),
  C62(H62)
5.b Fitted hexagon refined as free rotating group:
 C7(C12,C11,C10,C9,C8)
5.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C3S C 0.5609(9) 0.3291(8) 0.6104(8) 0.068(3) Uiso 1 1 d . U . . .
B1 B 0.6235(8) 0.2021(6) 1.2153(7) 0.042(2) Uani 1 1 d . . . . .
B2 B 0.9062(7) 0.2628(5) 0.5349(6) 0.0356(18) Uani 1 1 d . . . . .
C1 C 0.9178(10) 0.1859(10) 1.1422(12) 0.109(3) Uani 1 1 d . U . . .
H1 H 0.980722 0.137574 1.124411 0.131 Uiso 1 1 calc R . . . .
C2 C 0.8227(9) 0.1643(9) 1.1667(10) 0.092(3) Uani 1 1 d . U . . .
H2 H 0.822812 0.101129 1.165001 0.111 Uiso 1 1 calc R . . . .
C3 C 0.7282(8) 0.2340(7) 1.1934(7) 0.058(2) Uani 1 1 d . U . . .
C4 C 0.7331(8) 0.3258(7) 1.1975(7) 0.0560(19) Uani 1 1 d . U . . .
H4 H 0.669874 0.374095 1.217635 0.067 Uiso 1 1 calc R . . . .
C5 C 0.8257(9) 0.3506(8) 1.1736(8) 0.073(2) Uani 1 1 d . U . . .
H5 H 0.824373 0.413913 1.177443 0.088 Uiso 1 1 calc R . . . .
C6 C 0.9189(10) 0.2817(10) 1.1443(11) 0.097(3) Uani 1 1 d . U . . .
H6 H 0.982591 0.297125 1.125939 0.117 Uiso 1 1 calc R . . . .
C7 C 0.6079(6) 0.1105(4) 1.2809(5) 0.062(2) Uani 1 1 d . U . . .
C12 C 0.5435(6) 0.0571(5) 1.2787(5) 0.071(2) Uani 1 1 d G U . . .
H12 H 0.511977 0.070888 1.239565 0.085 Uiso 1 1 calc R . . . .
C11 C 0.5264(7) -0.0170(5) 1.3349(5) 0.082(3) Uani 1 1 d G U . . .
H11 H 0.483379 -0.052764 1.333380 0.098 Uiso 1 1 calc R . . . .
C10 C 0.5736(8) -0.0377(5) 1.3933(5) 0.090(3) Uani 1 1 d G U . . .
H10 H 0.562137 -0.087266 1.430903 0.107 Uiso 1 1 calc R . . . .
C9 C 0.6379(7) 0.0157(5) 1.3955(5) 0.091(3) Uani 1 1 d G U . . .
H9 H 0.669492 0.001885 1.434613 0.110 Uiso 1 1 calc R . . . .
C8 C 0.6551(7) 0.0898(5) 1.3393(5) 0.081(2) Uani 1 1 d G U . . .
H8 H 0.698092 0.125537 1.340798 0.097 Uiso 1 1 calc R . . . .
C13 C 0.4847(7) 0.3250(6) 1.3492(5) 0.046(2) Uani 1 1 d . U . . .
H13 H 0.527801 0.307087 1.378725 0.055 Uiso 1 1 calc R . . . .
C14 C 0.3846(8) 0.3877(6) 1.3922(5) 0.050(2) Uani 1 1 d . . . . .
H14 H 0.359976 0.412808 1.450435 0.060 Uiso 1 1 calc R . . . .
C15 C 0.3219(7) 0.4124(5) 1.3467(5) 0.047(2) Uani 1 1 d . . . . .
H15 H 0.253113 0.451540 1.375675 0.057 Uiso 1 1 calc R . . . .
C16 C 0.3614(6) 0.3787(5) 1.2573(5) 0.0365(16) Uani 1 1 d . . . . .
H16 H 0.319653 0.395619 1.226515 0.044 Uiso 1 1 calc R . . . .
C17 C 0.4639(6) 0.3198(5) 1.2155(4) 0.0301(14) Uani 1 1 d . . . . .
C18 C 0.5234(5) 0.2695(4) 1.1246(4) 0.0270(13) Uani 1 1 d . . . . .
C19 C 0.5018(5) 0.2810(4) 1.0481(4) 0.0246(13) Uani 1 1 d . . . . .
C20 C 0.5531(5) 0.2066(4) 0.9789(4) 0.0242(13) Uani 1 1 d . . . . .
C21 C 0.6328(5) 0.1298(5) 0.9842(5) 0.0316(15) Uani 1 1 d . . . . .
H21 H 0.667416 0.080648 0.939589 0.038 Uiso 1 1 calc R . . . .
C22 C 0.6609(6) 0.1260(5) 1.0544(5) 0.0340(15) Uani 1 1 d . . . . .
H22 H 0.716632 0.076227 1.053995 0.041 Uiso 1 1 calc R . . . .
C23 C 0.6077(6) 0.1948(5) 1.1253(5) 0.0347(16) Uani 1 1 d . . . . .
C24 C 0.4380(5) 0.3661(4) 1.0262(4) 0.0239(13) Uani 1 1 d . . . . .
C25 C 0.4008(5) 0.4577(5) 1.0678(4) 0.0291(14) Uani 1 1 d . . . . .
H25 H 0.413627 0.468125 1.116204 0.035 Uiso 1 1 calc R . . . .
C26 C 0.3454(6) 0.5325(5) 1.0378(5) 0.0358(16) Uani 1 1 d . . . . .
H26 H 0.318879 0.592620 1.066766 0.043 Uiso 1 1 calc R . . . .
C27 C 0.3301(6) 0.5165(5) 0.9640(5) 0.0425(18) Uani 1 1 d . . . . .
H27 H 0.292178 0.565734 0.943047 0.051 Uiso 1 1 calc R . . . .
C28 C 0.3717(6) 0.4268(5) 0.9214(5) 0.0388(17) Uani 1 1 d . . . . .
H28 H 0.362663 0.416777 0.870757 0.047 Uiso 1 1 calc R . . . .
C29 C 0.2033(7) 0.1305(7) 1.0423(7) 0.062(3) Uani 1 1 d . . . . .
H29A H 0.151712 0.180135 1.086693 0.093 Uiso 1 1 calc GR . . . .
H29B H 0.238293 0.083081 1.069813 0.093 Uiso 1 1 calc GR . . . .
H29C H 0.168511 0.102304 1.017236 0.093 Uiso 1 1 calc GR . . . .
C30 C 0.2839(6) 0.1713(6) 0.9688(6) 0.0447(19) Uani 1 1 d . . . . .
C31 C 0.2685(8) 0.1969(8) 0.8918(8) 0.067(3) Uani 1 1 d . . . . .
H31 H 0.207691 0.188192 0.891781 0.081 Uiso 1 1 calc R . . . .
C32 C 0.3337(8) 0.2341(7) 0.8146(7) 0.056(2) Uani 1 1 d . . . . .
C33 C 0.2949(11) 0.2627(10) 0.7433(9) 0.092(4) Uani 1 1 d . U . . .
H33A H 0.352190 0.272764 0.689045 0.138 Uiso 1 1 calc GR . . . .
H33B H 0.238192 0.320329 0.763835 0.138 Uiso 1 1 calc GR . . . .
H33C H 0.269788 0.213374 0.731730 0.138 Uiso 1 1 calc GR . . . .
C34 C 0.5491(6) 0.0083(5) 0.8728(5) 0.0345(16) Uani 1 1 d . . . . .
H34 H 0.484461 0.016582 0.923414 0.041 Uiso 1 1 calc R . . . .
C35 C 0.6135(7) -0.0823(5) 0.8437(5) 0.0422(18) Uani 1 1 d . . . . .
H35 H 0.592737 -0.134484 0.872759 0.051 Uiso 1 1 calc R . . . .
C36 C 0.7116(7) -0.0932(5) 0.7688(5) 0.045(2) Uani 1 1 d . . . . .
H36 H 0.757992 -0.153385 0.747765 0.054 Uiso 1 1 calc R . . . .
C37 C 0.7392(6) -0.0145(5) 0.7264(5) 0.0407(18) Uani 1 1 d . . . . .
H37 H 0.804891 -0.021662 0.677215 0.049 Uiso 1 1 calc R . . . .
C38 C 0.6689(6) 0.0766(5) 0.7569(4) 0.0307(15) Uani 1 1 d . . . . .
C39 C 0.6910(6) 0.1672(5) 0.7250(5) 0.0304(15) Uani 1 1 d . . . . .
C40 C 0.7747(6) 0.1815(5) 0.6434(5) 0.0317(15) Uani 1 1 d . . . . .
C41 C 0.8069(6) 0.2652(5) 0.6322(5) 0.0298(14) Uani 1 1 d . . . . .
C42 C 0.7476(6) 0.3376(5) 0.7009(5) 0.0314(15) Uani 1 1 d . . . . .
H42 H 0.769238 0.392420 0.696511 0.038 Uiso 1 1 calc R . . . .
C43 C 0.6576(5) 0.3292(4) 0.7749(4) 0.0282(14) Uani 1 1 d . . . . .
H43 H 0.616324 0.381044 0.816149 0.034 Uiso 1 1 calc R . . . .
C44 C 0.6261(5) 0.2447(5) 0.7902(4) 0.0279(14) Uani 1 1 d . . . . .
C45 C 0.8308(6) 0.1246(5) 0.5557(5) 0.0376(17) Uani 1 1 d . . . . .
C46 C 0.8116(7) 0.0469(5) 0.5272(5) 0.046(2) Uani 1 1 d . . . . .
H46 H 0.757865 0.021403 0.566693 0.056 Uiso 1 1 calc R . . . .
C47 C 0.8733(8) 0.0084(6) 0.4397(6) 0.059(3) Uani 1 1 d . . . . .
H47 H 0.862573 -0.044604 0.421063 0.070 Uiso 1 1 calc R . . . .
C48 C 0.9506(8) 0.0483(6) 0.3801(6) 0.060(3) Uani 1 1 d . . . . .
H48 H 0.993275 0.022044 0.321566 0.071 Uiso 1 1 calc R . . . .
C49 C 0.9631(7) 0.1279(6) 0.4091(5) 0.051(2) Uani 1 1 d . . . . .
H49 H 1.012905 0.156861 0.368763 0.062 Uiso 1 1 calc R . . . .
C51 C 0.8189(7) 0.3516(6) 0.4303(6) 0.051(2) Uani 1 1 d . . . . .
H51 H 0.797421 0.298313 0.427329 0.061 Uiso 1 1 calc R . . . .
C52 C 0.7891(8) 0.4326(7) 0.3883(6) 0.058(2) Uani 1 1 d . . . . .
H52 H 0.747946 0.432564 0.358321 0.069 Uiso 1 1 calc R . . . .
C53 C 0.8198(8) 0.5109(6) 0.3911(6) 0.056(2) Uani 1 1 d . . . . .
H53 H 0.799908 0.564083 0.362663 0.067 Uiso 1 1 calc R . . . .
C54 C 0.8796(7) 0.5125(5) 0.4352(5) 0.047(2) Uani 1 1 d . . . . .
H54 H 0.899754 0.566816 0.437406 0.056 Uiso 1 1 calc R . . . .
C55 C 0.9103(6) 0.4320(5) 0.4769(5) 0.0375(17) Uani 1 1 d . . . . .
H55 H 0.952025 0.433345 0.505968 0.045 Uiso 1 1 calc R . . . .
C56 C 0.8801(6) 0.3490(5) 0.4765(5) 0.0365(16) Uani 1 1 d . . . . .
C57 C 1.0195(6) 0.2478(5) 0.5384(5) 0.0382(17) Uani 1 1 d . . . . .
C58 C 1.1140(7) 0.2369(6) 0.4590(6) 0.050(2) Uani 1 1 d . . . . .
H58 H 1.110854 0.240822 0.403915 0.060 Uiso 1 1 calc R . . . .
C59 C 1.2123(7) 0.2204(6) 0.4603(7) 0.058(3) Uani 1 1 d . . . . .
H59 H 1.273669 0.211354 0.406586 0.070 Uiso 1 1 calc R . . . .
C60 C 1.2186(8) 0.2175(6) 0.5412(7) 0.056(2) Uani 1 1 d . . . . .
H60 H 1.283765 0.206667 0.542646 0.067 Uiso 1 1 calc R . . . .
C61 C 1.1267(7) 0.2308(6) 0.6195(7) 0.051(2) Uani 1 1 d . . . . .
H61 H 1.130255 0.230647 0.674188 0.061 Uiso 1 1 calc R . . . .
C62 C 1.0290(7) 0.2444(5) 0.6193(5) 0.0419(18) Uani 1 1 d . . . . .
H62 H 0.968677 0.251316 0.673627 0.050 Uiso 1 1 calc R . . . .
Ir1 Ir 0.49528(2) 0.22029(2) 0.88859(2) 0.02667(11) Uani 1 1 d . . . . .
N1 N 0.5192(5) 0.2900(4) 1.2648(4) 0.0375(14) Uani 1 1 d . . . . .
N2 N 0.4252(4) 0.3528(4) 0.9513(4) 0.0277(12) Uani 1 1 d . . . . .
N3 N 0.5748(4) 0.0859(4) 0.8317(4) 0.0272(12) Uani 1 1 d . . . . .
N4 N 0.9043(5) 0.1651(4) 0.4954(4) 0.0392(15) Uani 1 1 d . . . . .
O1 O 0.3587(4) 0.1800(4) 0.9848(3) 0.0377(11) Uani 1 1 d . . . . .
O2 O 0.4209(5) 0.2477(4) 0.7993(4) 0.0467(14) Uani 1 1 d . . . . .
Cl1 Cl 0.9819(6) 0.4983(5) 0.8687(5) 0.188(3) Uiso 1 1 d . U . . .
Cl2 Cl 0.8207(4) 0.6672(4) 0.8330(4) 0.0551(12) Uiso 0.578(8) 1 d . U P A 1
Cl3 Cl 0.8990(4) 0.4653(4) 0.7661(4) 0.0667(14) Uiso 0.578(8) 1 d . . P A 1
Cl2A Cl 0.8269(5) 0.6482(5) 0.8596(5) 0.0581(17) Uiso 0.422(8) 1 d . . P A 2
Cl3A Cl 0.8857(4) 0.4810(4) 0.7423(4) 0.0396(13) Uiso 0.422(8) 1 d . U P A 2
Cl4 Cl 0.1304(6) 0.8606(5) 0.1797(5) 0.103(2) Uiso 0.578(8) 1 d . U P A 1
Cl5 Cl 0.0068(10) 0.9277(9) 0.0882(9) 0.167(4) Uiso 0.578(8) 1 d . U P A 1
Cl6 Cl 0.0702(7) 0.7249(6) 0.1184(6) 0.117(3) Uiso 0.578(8) 1 d . U P A 1
Cl4A Cl 0.1574(7) 0.7831(7) 0.1390(6) 0.097(3) Uiso 0.422(8) 1 d . . P A 2
Cl5A Cl -0.0474(15) 0.9120(12) 0.1427(13) 0.170(6) Uiso 0.422(8) 1 d . . P A 2
Cl6A Cl 0.0205(10) 0.7286(9) 0.0875(8) 0.129(4) Uiso 0.422(8) 1 d . . P A 2
C1S C 0.9310(12) 0.5632(11) 0.7833(11) 0.103(4) Uiso 1 1 d . U . . .
C2S C 0.0907(15) 0.8306(13) 0.0910(12) 0.122(5) Uiso 1 1 d . U . . .
Cl7 Cl 0.5809(3) 0.2389(2) 0.5328(2) 0.0853(8) Uiso 1 1 d . U . . .
Cl8 Cl 0.4681(4) 0.4325(3) 0.6043(3) 0.1149(12) Uiso 1 1 d . U . . .


_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
C3S Cl7 1.781(12) . ?
C3S Cl8 1.766(12) . ?
B1 C3 1.601(13) . ?
B1 C7 1.677(11) . ?
B1 C23 1.619(11) . ?
B1 N1 1.618(11) . ?
B2 C41 1.623(10) . ?
B2 C56 1.609(11) . ?
B2 C57 1.631(12) . ?
B2 N4 1.626(9) . ?
C1 H1 0.9300 . ?
C1 C2 1.385(16) . ?
C1 C6 1.414(18) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(14) . ?
C3 C4 1.378(13) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(14) . ?
C5 H5 0.9300 . ?
C5 C6 1.355(16) . ?
C6 H6 0.9300 . ?
C7 C12 1.3900 . ?
C7 C8 1.3900 . ?
C12 H12 0.9300 . ?
C12 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C9 1.3900 . ?
C9 H9 0.9300 . ?
C9 C8 1.3900 . ?
C8 H8 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.387(12) . ?
C13 N1 1.344(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.386(13) . ?
C15 H15 0.9300 . ?
C15 C16 1.400(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.386(10) . ?
C17 C18 1.489(9) . ?
C17 N1 1.358(9) . ?
C18 C19 1.422(9) . ?
C18 C23 1.408(10) . ?
C19 C20 1.425(9) . ?
C19 C24 1.471(9) . ?
C20 C21 1.410(9) . ?
C20 Ir1 1.990(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.384(10) . ?
C22 H22 0.9300 . ?
C22 C23 1.388(10) . ?
C24 C25 1.403(9) . ?
C24 N2 1.366(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.378(10) . ?
C26 H26 0.9300 . ?
C26 C27 1.380(11) . ?
C27 H27 0.9300 . ?
C27 C28 1.381(11) . ?
C28 H28 0.9300 . ?
C28 N2 1.356(9) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 C30 1.506(13) . ?
C30 C31 1.401(14) . ?
C30 O1 1.268(9) . ?
C31 H31 0.9300 . ?
C31 C32 1.404(15) . ?
C32 C33 1.510(13) . ?
C32 O2 1.254(11) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34 0.9300 . ?
C34 C35 1.373(11) . ?
C34 N3 1.347(9) . ?
C35 H35 0.9300 . ?
C35 C36 1.400(11) . ?
C36 H36 0.9300 . ?
C36 C37 1.378(10) . ?
C37 H37 0.9300 . ?
C37 C38 1.406(10) . ?
C38 C39 1.467(9) . ?
C38 N3 1.368(9) . ?
C39 C40 1.423(10) . ?
C39 C44 1.425(9) . ?
C40 C41 1.406(9) . ?
C40 C45 1.489(10) . ?
C41 C42 1.401(9) . ?
C42 H42 0.9300 . ?
C42 C43 1.380(10) . ?
C43 H43 0.9300 . ?
C43 C44 1.409(9) . ?
C44 Ir1 2.001(7) . ?
C45 C46 1.400(10) . ?
C45 N4 1.357(9) . ?
C46 H46 0.9300 . ?
C46 C47 1.383(11) . ?
C47 H47 0.9300 . ?
C47 C48 1.381(12) . ?
C48 H48 0.9300 . ?
C48 C49 1.376(12) . ?
C49 H49 0.9300 . ?
C49 N4 1.359(10) . ?
C51 H51 0.9300 . ?
C51 C52 1.401(13) . ?
C51 C56 1.399(12) . ?
C52 H52 0.9300 . ?
C52 C53 1.353(14) . ?
C53 H53 0.9300 . ?
C53 C54 1.365(14) . ?
C54 H54 0.9300 . ?
C54 C55 1.399(11) . ?
C55 H55 0.9300 . ?
C55 C56 1.406(10) . ?
C57 C58 1.406(11) . ?
C57 C62 1.403(12) . ?
C58 H58 0.9300 . ?
C58 C59 1.396(14) . ?
C59 H59 0.9300 . ?
C59 C60 1.380(15) . ?
C60 H60 0.9300 . ?
C60 C61 1.372(13) . ?
C61 H61 0.9300 . ?
C61 C62 1.384(12) . ?
C62 H62 0.9300 . ?
Ir1 N2 2.037(6) . ?
Ir1 N3 2.038(5) . ?
Ir1 O1 2.147(5) . ?
Ir1 O2 2.147(5) . ?
Cl1 C1S 1.953(17) . ?
Cl2 C1S 1.803(16) . ?
Cl3 C1S 1.704(17) . ?
Cl2A C1S 1.716(17) . ?
Cl3A C1S 1.813(17) . ?
Cl4 C2S 1.91(2) . ?
Cl5 C2S 1.62(2) . ?
Cl6 C2S 1.66(2) . ?
Cl4A C2S 1.52(2) . ?
Cl5A C2S 1.88(3) . ?
Cl6A C2S 2.05(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl8 C3S Cl7 109.2(6) . . ?
C3 B1 C7 115.1(7) . . ?
C3 B1 C23 111.2(8) . . ?
C3 B1 N1 109.9(7) . . ?
C23 B1 C7 115.6(6) . . ?
N1 B1 C7 107.2(7) . . ?
N1 B1 C23 95.9(6) . . ?
C41 B2 C57 114.5(6) . . ?
C41 B2 N4 95.5(5) . . ?
C56 B2 C41 112.5(6) . . ?
C56 B2 C57 113.7(6) . . ?
C56 B2 N4 109.6(6) . . ?
N4 B2 C57 109.5(6) . . ?
C2 C1 H1 120.1 . . ?
C2 C1 C6 119.8(12) . . ?
C6 C1 H1 120.1 . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.7(12) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 B1 117.9(9) . . ?
C2 C3 C4 116.2(9) . . ?
C4 C3 B1 125.9(8) . . ?
C3 C4 H4 118.0 . . ?
C5 C4 C3 124.1(10) . . ?
C5 C4 H4 118.0 . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.2(11) . . ?
C6 C5 H5 120.4 . . ?
C1 C6 H6 120.5 . . ?
C5 C6 C1 119.0(11) . . ?
C5 C6 H6 120.5 . . ?
C12 C7 B1 119.1(5) . . ?
C12 C7 C8 120.0 . . ?
C8 C7 B1 120.9(5) . . ?
C7 C12 H12 120.0 . . ?
C7 C12 C11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C14 C13 H13 120.0 . . ?
N1 C13 H13 120.0 . . ?
N1 C13 C14 119.9(7) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 C13 118.6(7) . . ?
C15 C14 H14 120.7 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.5(8) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.8(7) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 C18 130.4(7) . . ?
N1 C17 C16 118.9(6) . . ?
N1 C17 C18 110.1(6) . . ?
C19 C18 C17 130.9(6) . . ?
C23 C18 C17 108.0(6) . . ?
C23 C18 C19 120.9(6) . . ?
C18 C19 C20 119.0(6) . . ?
C18 C19 C24 127.5(6) . . ?
C20 C19 C24 113.3(6) . . ?
C19 C20 Ir1 114.7(5) . . ?
C21 C20 C19 117.9(6) . . ?
C21 C20 Ir1 127.2(5) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.5(6) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.5(6) . . ?
C23 C22 H22 119.3 . . ?
C18 C23 B1 111.8(6) . . ?
C22 C23 B1 129.8(7) . . ?
C22 C23 C18 118.3(6) . . ?
C25 C24 C19 126.8(6) . . ?
N2 C24 C19 113.7(5) . . ?
N2 C24 C25 119.1(6) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.9(6) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 120.6 . . ?
C25 C26 C27 118.9(7) . . ?
C27 C26 H26 120.6 . . ?
C26 C27 H27 120.3 . . ?
C26 C27 C28 119.4(7) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 119.0 . . ?
N2 C28 C27 121.9(7) . . ?
N2 C28 H28 119.0 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
C31 C30 C29 118.0(8) . . ?
O1 C30 C29 115.1(8) . . ?
O1 C30 C31 127.0(8) . . ?
C30 C31 H31 116.0 . . ?
C30 C31 C32 128.0(8) . . ?
C32 C31 H31 116.0 . . ?
C31 C32 C33 117.6(10) . . ?
O2 C32 C31 126.3(8) . . ?
O2 C32 C33 116.1(10) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 H34 118.4 . . ?
N3 C34 H34 118.4 . . ?
N3 C34 C35 123.3(7) . . ?
C34 C35 H35 121.2 . . ?
C34 C35 C36 117.6(7) . . ?
C36 C35 H35 121.2 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.8(7) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.5(7) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C39 126.7(6) . . ?
N3 C38 C37 118.7(6) . . ?
N3 C38 C39 113.9(6) . . ?
C40 C39 C38 127.1(6) . . ?
C40 C39 C44 119.5(6) . . ?
C44 C39 C38 113.0(6) . . ?
C39 C40 C45 129.5(6) . . ?
C41 C40 C39 121.2(6) . . ?
C41 C40 C45 108.8(6) . . ?
C40 C41 B2 111.7(6) . . ?
C42 C41 B2 130.5(6) . . ?
C42 C41 C40 117.7(6) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 C41 121.3(6) . . ?
C43 C42 H42 119.4 . . ?
C42 C43 H43 118.8 . . ?
C42 C43 C44 122.3(6) . . ?
C44 C43 H43 118.8 . . ?
C39 C44 Ir1 114.3(5) . . ?
C43 C44 C39 117.0(6) . . ?
C43 C44 Ir1 128.5(5) . . ?
C46 C45 C40 130.7(7) . . ?
N4 C45 C40 109.7(6) . . ?
N4 C45 C46 119.3(7) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 C45 119.5(7) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.3(7) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 120.7 . . ?
C49 C48 C47 118.6(7) . . ?
C49 C48 H48 120.7 . . ?
C48 C49 H49 119.2 . . ?
N4 C49 C48 121.5(7) . . ?
N4 C49 H49 119.2 . . ?
C52 C51 H51 119.2 . . ?
C56 C51 H51 119.2 . . ?
C56 C51 C52 121.6(8) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.4(9) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 119.6 . . ?
C52 C53 C54 120.7(8) . . ?
C54 C53 H53 119.6 . . ?
C53 C54 H54 120.3 . . ?
C53 C54 C55 119.5(8) . . ?
C55 C54 H54 120.3 . . ?
C54 C55 H55 118.9 . . ?
C54 C55 C56 122.1(8) . . ?
C56 C55 H55 118.9 . . ?
C51 C56 B2 123.9(7) . . ?
C51 C56 C55 115.7(7) . . ?
C55 C56 B2 120.0(7) . . ?
C58 C57 B2 120.9(8) . . ?
C62 C57 B2 122.7(7) . . ?
C62 C57 C58 116.3(8) . . ?
C57 C58 H58 119.1 . . ?
C59 C58 C57 121.9(9) . . ?
C59 C58 H58 119.1 . . ?
C58 C59 H59 119.9 . . ?
C60 C59 C58 120.2(9) . . ?
C60 C59 H59 119.9 . . ?
C59 C60 H60 120.7 . . ?
C61 C60 C59 118.7(9) . . ?
C61 C60 H60 120.7 . . ?
C60 C61 H61 119.1 . . ?
C60 C61 C62 121.8(9) . . ?
C62 C61 H61 119.1 . . ?
C57 C62 H62 119.5 . . ?
C61 C62 C57 121.0(8) . . ?
C61 C62 H62 119.5 . . ?
C20 Ir1 C44 93.3(3) . . ?
C20 Ir1 N2 80.2(2) . . ?
C20 Ir1 N3 94.5(2) . . ?
C20 Ir1 O1 89.8(2) . . ?
C20 Ir1 O2 174.1(2) . . ?
C44 Ir1 N2 98.6(2) . . ?
C44 Ir1 N3 80.3(2) . . ?
C44 Ir1 O1 173.4(2) . . ?
C44 Ir1 O2 89.2(2) . . ?
N2 Ir1 N3 174.5(2) . . ?
N2 Ir1 O1 87.6(2) . . ?
N2 Ir1 O2 94.2(2) . . ?
N3 Ir1 O1 93.8(2) . . ?
N3 Ir1 O2 91.1(2) . . ?
O2 Ir1 O1 88.3(2) . . ?
C13 N1 B1 124.0(6) . . ?
C13 N1 C17 122.7(7) . . ?
C17 N1 B1 113.1(6) . . ?
C24 N2 Ir1 116.0(4) . . ?
C28 N2 C24 119.7(6) . . ?
C28 N2 Ir1 124.2(5) . . ?
C34 N3 C38 120.1(6) . . ?
C34 N3 Ir1 123.0(5) . . ?
C38 N3 Ir1 115.7(4) . . ?
C45 N4 B2 113.6(6) . . ?
C45 N4 C49 120.6(6) . . ?
C49 N4 B2 125.6(6) . . ?
C30 O1 Ir1 124.3(5) . . ?
C32 O2 Ir1 125.6(6) . . ?
Cl2 C1S Cl1 113.3(9) . . ?
Cl3 C1S Cl1 90.7(8) . . ?
Cl3 C1S Cl2 115.3(9) . . ?
Cl2A C1S Cl1 96.4(8) . . ?
Cl2A C1S Cl3A 111.8(9) . . ?
Cl3A C1S Cl1 107.5(8) . . ?
Cl5 C2S Cl4 103.8(11) . . ?
Cl5 C2S Cl6 128.1(13) . . ?
Cl6 C2S Cl4 102.4(10) . . ?
Cl4A C2S Cl5A 127.2(13) . . ?
Cl4A C2S Cl6A 102.1(11) . . ?
Cl5A C2S Cl6A 85.6(10) . . ?

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
B1 C3 C4 C5 -176.4(10) . . . . ?
B1 C7 C12 C11 -177.7(7) . . . . ?
B1 C7 C8 C9 177.6(7) . . . . ?
B2 C41 C42 C43 172.4(7) . . . . ?
B2 C57 C58 C59 -177.5(7) . . . . ?
B2 C57 C62 C61 179.5(7) . . . . ?
C1 C2 C3 B1 176.7(14) . . . . ?
C1 C2 C3 C4 -2(2) . . . . ?
C2 C1 C6 C5 2(3) . . . . ?
C2 C3 C4 C5 2.4(17) . . . . ?
C3 B1 C7 C12 -157.9(6) . . . . ?
C3 B1 C7 C8 24.4(10) . . . . ?
C3 B1 C23 C18 -107.6(8) . . . . ?
C3 B1 C23 C22 75.1(11) . . . . ?
C3 B1 N1 C13 -70.2(10) . . . . ?
C3 B1 N1 C17 115.5(8) . . . . ?
C3 C4 C5 C6 -0.3(19) . . . . ?
C4 C5 C6 C1 -2(2) . . . . ?
C6 C1 C2 C3 0(3) . . . . ?
C7 B1 C3 C2 47.0(13) . . . . ?
C7 B1 C3 C4 -134.2(10) . . . . ?
C7 B1 C23 C18 118.8(7) . . . . ?
C7 B1 C23 C22 -58.5(11) . . . . ?
C7 B1 N1 C13 55.6(10) . . . . ?
C7 B1 N1 C17 -118.7(6) . . . . ?
C7 C12 C11 C10 0.0 . . . . ?
C12 C7 C8 C9 0.0 . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
C13 C14 C15 C16 -3.6(12) . . . . ?
C14 C13 N1 B1 -167.8(8) . . . . ?
C14 C13 N1 C17 6.0(13) . . . . ?
C14 C15 C16 C17 0.5(11) . . . . ?
C15 C16 C17 C18 175.8(7) . . . . ?
C15 C16 C17 N1 5.7(10) . . . . ?
C16 C17 C18 C19 14.0(12) . . . . ?
C16 C17 C18 C23 -159.8(7) . . . . ?
C16 C17 N1 B1 165.3(7) . . . . ?
C16 C17 N1 C13 -9.1(11) . . . . ?
C17 C18 C19 C20 -161.5(6) . . . . ?
C17 C18 C19 C24 24.3(11) . . . . ?
C17 C18 C23 B1 -10.8(8) . . . . ?
C17 C18 C23 C22 166.8(7) . . . . ?
C18 C17 N1 B1 -6.8(8) . . . . ?
C18 C17 N1 C13 178.9(7) . . . . ?
C18 C19 C20 C21 -7.7(9) . . . . ?
C18 C19 C20 Ir1 168.5(5) . . . . ?
C18 C19 C24 C25 11.8(11) . . . . ?
C18 C19 C24 N2 -175.3(6) . . . . ?
C19 C18 C23 B1 174.6(6) . . . . ?
C19 C18 C23 C22 -7.8(10) . . . . ?
C19 C20 C21 C22 0.2(10) . . . . ?
C19 C24 C25 C26 177.1(6) . . . . ?
C19 C24 N2 C28 -177.3(6) . . . . ?
C19 C24 N2 Ir1 0.4(7) . . . . ?
C20 C19 C24 C25 -162.6(6) . . . . ?
C20 C19 C24 N2 10.3(8) . . . . ?
C20 C21 C22 C23 3.7(11) . . . . ?
C21 C22 C23 B1 177.2(8) . . . . ?
C21 C22 C23 C18 0.1(11) . . . . ?
C23 B1 C3 C2 -86.9(12) . . . . ?
C23 B1 C3 C4 91.9(11) . . . . ?
C23 B1 C7 C12 -26.1(9) . . . . ?
C23 B1 C7 C8 156.3(6) . . . . ?
C23 B1 N1 C13 174.7(7) . . . . ?
C23 B1 N1 C17 0.4(8) . . . . ?
C23 C18 C19 C20 11.6(9) . . . . ?
C23 C18 C19 C24 -162.5(6) . . . . ?
C24 C19 C20 C21 167.2(6) . . . . ?
C24 C19 C20 Ir1 -16.5(7) . . . . ?
C24 C25 C26 C27 -2.1(11) . . . . ?
C25 C24 N2 C28 -3.8(9) . . . . ?
C25 C24 N2 Ir1 173.9(5) . . . . ?
C25 C26 C27 C28 -0.9(12) . . . . ?
C26 C27 C28 N2 1.6(12) . . . . ?
C27 C28 N2 C24 0.8(11) . . . . ?
C27 C28 N2 Ir1 -176.7(6) . . . . ?
C29 C30 C31 C32 -178.5(10) . . . . ?
C29 C30 O1 Ir1 172.6(5) . . . . ?
C30 C31 C32 C33 -175.5(11) . . . . ?
C30 C31 C32 O2 3.0(18) . . . . ?
C31 C30 O1 Ir1 -8.5(12) . . . . ?
C31 C32 O2 Ir1 -1.2(14) . . . . ?
C33 C32 O2 Ir1 177.4(7) . . . . ?
C34 C35 C36 C37 -1.1(13) . . . . ?
C35 C34 N3 C38 0.3(11) . . . . ?
C35 C34 N3 Ir1 -166.9(6) . . . . ?
C35 C36 C37 C38 -1.0(13) . . . . ?
C36 C37 C38 C39 173.2(8) . . . . ?
C36 C37 C38 N3 2.9(12) . . . . ?
C37 C38 C39 C40 17.8(12) . . . . ?
C37 C38 C39 C44 -155.0(7) . . . . ?
C37 C38 N3 C34 -2.5(10) . . . . ?
C37 C38 N3 Ir1 165.6(6) . . . . ?
C38 C39 C40 C41 -160.8(7) . . . . ?
C38 C39 C40 C45 28.3(13) . . . . ?
C38 C39 C44 C43 165.2(6) . . . . ?
C38 C39 C44 Ir1 -18.5(8) . . . . ?
C39 C38 N3 C34 -174.1(6) . . . . ?
C39 C38 N3 Ir1 -6.0(8) . . . . ?
C39 C40 C41 B2 177.9(7) . . . . ?
C39 C40 C41 C42 -5.7(11) . . . . ?
C39 C40 C45 C46 5.9(15) . . . . ?
C39 C40 C45 N4 178.9(7) . . . . ?
C40 C39 C44 C43 -8.2(10) . . . . ?
C40 C39 C44 Ir1 168.1(5) . . . . ?
C40 C41 C42 C43 -3.1(10) . . . . ?
C40 C45 C46 C47 177.2(9) . . . . ?
C40 C45 N4 B2 -1.9(9) . . . . ?
C40 C45 N4 C49 -177.4(8) . . . . ?
C41 B2 C56 C51 -77.5(9) . . . . ?
C41 B2 C56 C55 96.1(8) . . . . ?
C41 B2 C57 C58 175.1(6) . . . . ?
C41 B2 C57 C62 -4.5(9) . . . . ?
C41 B2 N4 C45 -3.2(8) . . . . ?
C41 B2 N4 C49 172.0(8) . . . . ?
C41 C40 C45 C46 -165.8(9) . . . . ?
C41 C40 C45 N4 7.2(9) . . . . ?
C41 C42 C43 C44 6.3(11) . . . . ?
C42 C43 C44 C39 -0.5(10) . . . . ?
C42 C43 C44 Ir1 -176.2(5) . . . . ?
C44 C39 C40 C41 11.5(11) . . . . ?
C44 C39 C40 C45 -159.3(7) . . . . ?
C45 C40 C41 B2 -9.5(9) . . . . ?
C45 C40 C41 C42 166.8(7) . . . . ?
C45 C46 C47 C48 -2.3(16) . . . . ?
C46 C45 N4 B2 172.0(8) . . . . ?
C46 C45 N4 C49 -3.5(13) . . . . ?
C46 C47 C48 C49 -1.3(17) . . . . ?
C47 C48 C49 N4 2.6(16) . . . . ?
C48 C49 N4 B2 -175.2(9) . . . . ?
C48 C49 N4 C45 -0.2(14) . . . . ?
C51 C52 C53 C54 -0.4(14) . . . . ?
C52 C51 C56 B2 173.1(8) . . . . ?
C52 C51 C56 C55 -0.7(12) . . . . ?
C52 C53 C54 C55 0.7(13) . . . . ?
C53 C54 C55 C56 -1.1(12) . . . . ?
C54 C55 C56 B2 -173.0(7) . . . . ?
C54 C55 C56 C51 1.0(11) . . . . ?
C56 B2 C41 C40 121.5(7) . . . . ?
C56 B2 C41 C42 -54.2(11) . . . . ?
C56 B2 C57 C58 -53.6(9) . . . . ?
C56 B2 C57 C62 126.8(7) . . . . ?
C56 B2 N4 C45 -119.5(7) . . . . ?
C56 B2 N4 C49 55.8(11) . . . . ?
C56 C51 C52 C53 0.4(14) . . . . ?
C57 B2 C41 C40 -106.7(7) . . . . ?
C57 B2 C41 C42 77.6(10) . . . . ?
C57 B2 C56 C51 150.3(7) . . . . ?
C57 B2 C56 C55 -36.1(9) . . . . ?
C57 B2 N4 C45 115.1(7) . . . . ?
C57 B2 N4 C49 -69.6(10) . . . . ?
C57 C58 C59 C60 -2.2(12) . . . . ?
C58 C57 C62 C61 -0.1(10) . . . . ?
C58 C59 C60 C61 0.2(12) . . . . ?
C59 C60 C61 C62 1.8(13) . . . . ?
C60 C61 C62 C57 -1.8(12) . . . . ?
C62 C57 C58 C59 2.1(11) . . . . ?
Ir1 C20 C21 C22 -175.5(5) . . . . ?
N1 B1 C3 C2 168.2(10) . . . . ?
N1 B1 C3 C4 -13.0(13) . . . . ?
N1 B1 C7 C12 79.4(7) . . . . ?
N1 B1 C7 C8 -98.2(7) . . . . ?
N1 B1 C23 C18 6.5(8) . . . . ?
N1 B1 C23 C22 -170.8(8) . . . . ?
N1 C13 C14 C15 0.5(13) . . . . ?
N1 C17 C18 C19 -175.1(7) . . . . ?
N1 C17 C18 C23 11.0(8) . . . . ?
N2 C24 C25 C26 4.5(9) . . . . ?
N3 C34 C35 C36 1.5(12) . . . . ?
N3 C38 C39 C40 -171.4(7) . . . . ?
N3 C38 C39 C44 15.8(9) . . . . ?
N4 B2 C41 C40 7.6(8) . . . . ?
N4 B2 C41 C42 -168.1(7) . . . . ?
N4 B2 C56 C51 27.4(10) . . . . ?
N4 B2 C56 C55 -159.0(6) . . . . ?
N4 B2 C57 C58 69.3(8) . . . . ?
N4 B2 C57 C62 -110.3(7) . . . . ?
N4 C45 C46 C47 4.7(14) . . . . ?
O1 C30 C31 C32 2.6(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
