# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_ars_1299
_database_code_depnum_ccdc_archive 'CCDC 2269594'
loop_
_audit_author_name
_audit_author_address
'Anatoly Mishnev'
;Latvian Institute of Organic Synthesis
Latvia
;
_audit_update_record             
;
2023-06-13 deposited with the CCDC.	2023-10-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H27 Ir N12, C H2 Cl2'
_chemical_formula_sum            'C37 H29 Cl2 Ir N12'
_chemical_formula_weight         904.82

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'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   11.72923(12)
_cell_length_b                   14.3276(3)
_cell_length_c                   21.0437(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.6081(10)
_cell_angle_gamma                90
_cell_volume                     3464.10(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    27215
_cell_measurement_theta_min      3.1020
_cell_measurement_theta_max      76.1910

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_F_000             1784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    9.272
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60727
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32651
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.757
_diffrn_reflns_theta_max         76.639
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6785
_reflns_number_gt                6640
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0249P)²+4.6371P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.000535(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6785
_refine_ls_number_parameters     500
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0207
_refine_ls_wR_factor_ref         0.0526
_refine_ls_wR_factor_gt          0.0522
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.59199(2) 0.21875(2) 0.13761(2) 0.01460(5) Uani 1 1 d . . . . .
C3A C 0.0214(12) 0.2416(10) 0.0139(7) 0.020(3) Uani 0.65 1 d . . P A 1
H3A H 0.068917 0.282582 -0.008377 0.025 Uiso 0.65 1 calc R U P A 1
H3B H -0.014153 0.192782 -0.017213 0.025 Uiso 0.65 1 calc R U P A 1
Cl1 Cl 0.1111(5) 0.1889(5) 0.0809(2) 0.0429(7) Uani 0.65 1 d . . P A 1
Cl2 Cl -0.0887(4) 0.3075(4) 0.0375(2) 0.0764(16) Uani 0.65 1 d . . P A 1
C3B C 0.013(3) 0.246(3) 0.0108(18) 0.053(9) Uani 0.35 1 d . . P B 2
H3BA H 0.053209 0.291816 -0.012288 0.063 Uiso 0.35 1 calc R U P B 2
H3BB H -0.009456 0.192016 -0.018079 0.063 Uiso 0.35 1 calc R U P B 2
Cl3 Cl 0.1100(11) 0.2087(9) 0.0836(6) 0.069(3) Uani 0.35 1 d . . P B 2
Cl4 Cl -0.1103(7) 0.2968(6) 0.0272(3) 0.0415(11) Uani 0.35 1 d . . P B 2
N1 N 0.41849(18) 0.35411(15) 0.18975(10) 0.0208(4) Uani 1 1 d . . . . .
C1 C 0.8488(2) 0.04557(18) 0.08066(11) 0.0186(5) Uani 1 1 d . . . . .
N2 N 0.61801(17) 0.37000(14) 0.04797(9) 0.0188(4) Uani 1 1 d . . . . .
N5 N 0.38397(17) 0.20401(15) 0.19140(10) 0.0179(4) Uani 1 1 d . . . . .
C34 C 0.6729(2) 0.21269(17) 0.29156(13) 0.0219(5) Uani 1 1 d . . . . .
H34 H 0.602105 0.242831 0.294676 0.026 Uiso 1 1 calc R U . . .
N21 N 0.81455(17) 0.11992(14) 0.16719(9) 0.0169(4) Uani 1 1 d . . . . .
C19 C 0.3299(2) 0.03800(18) 0.18738(12) 0.0219(5) Uani 1 1 d . . . . .
H19 H 0.261927 0.050842 0.203963 0.026 Uiso 1 1 calc R U . . .
C47 C 0.4772(2) 0.3399(2) -0.05381(13) 0.0263(6) Uani 1 1 d . . . . .
H47 H 0.504390 0.392215 -0.074217 0.032 Uiso 1 1 calc R U . . .
N12 N 0.2164(2) 0.20739(18) 0.24425(12) 0.0293(5) Uani 1 1 d . . . . .
N44 N 0.74901(17) 0.40005(15) 0.13538(10) 0.0195(4) Uani 1 1 d . . . . .
C46 C 0.5263(2) 0.31633(18) 0.00968(12) 0.0191(5) Uani 1 1 d . . . . .
C18 C 0.3569(2) -0.05249(18) 0.17222(13) 0.0232(5) Uani 1 1 d . . . . .
H18 H 0.307019 -0.102598 0.178066 0.028 Uiso 1 1 calc R U . . .
N23 N 0.98736(17) 0.02051(16) 0.18059(10) 0.0213(4) Uani 1 1 d . . . . .
C8 C 0.3222(2) 0.34170(19) 0.21792(13) 0.0251(5) Uani 1 1 d . . . . .
C14 C 0.4044(2) 0.10898(17) 0.17772(11) 0.0176(5) Uani 1 1 d . . . . .
C32 C 0.8548(3) 0.1448(2) 0.34587(12) 0.0309(6) Uani 1 1 d . . . . .
H32 H 0.908499 0.130183 0.384742 0.037 Uiso 1 1 calc R U . . .
C45 C 0.6613(2) 0.33937(17) 0.11080(11) 0.0173(5) Uani 1 1 d . . . . .
C35 C 0.6956(2) 0.19471(17) 0.23012(11) 0.0167(5) Uani 1 1 d . . . . .
C13 C 0.3010(2) 0.2465(2) 0.21959(12) 0.0220(5) Uani 1 1 d . . . . .
C50 C 0.4013(2) 0.18700(19) 0.00796(12) 0.0216(5) Uani 1 1 d . . . . .
H50 H 0.373420 0.134978 0.028323 0.026 Uiso 1 1 calc R U . . .
N25 N 1.00271(19) -0.05866(17) 0.08125(11) 0.0271(5) Uani 1 1 d . . . . .
C22 C 0.89153(19) 0.06031(17) 0.14709(11) 0.0174(5) Uani 1 1 d . . . . .
N39 N 0.6647(2) 0.49710(17) -0.02056(11) 0.0291(5) Uani 1 1 d . . . . .
N28 N 0.74834(17) 0.09823(15) 0.06353(9) 0.0187(4) Uani 1 1 d . . . . .
C42 C 0.8358(2) 0.5405(2) 0.08806(14) 0.0288(6) Uani 1 1 d . . . . .
H42 H 0.894306 0.554881 0.124994 0.035 Uiso 1 1 calc R U . . .
C51 C 0.4941(2) 0.23897(18) 0.04283(11) 0.0182(5) Uani 1 1 d . . . . .
C11 C 0.1528(3) 0.2713(3) 0.26780(18) 0.0425(8) Uani 1 1 d . . . . .
H11 H 0.091274 0.247432 0.286282 0.051 Uiso 1 1 calc R U . . .
C36 C 0.6798(2) 0.1004(2) -0.00251(12) 0.0286(6) Uani 1 1 d . . . . .
H36A H 0.629477 0.045292 -0.009949 0.043 Uiso 1 1 calc R U . . .
H36B H 0.732181 0.100554 -0.033406 0.043 Uiso 1 1 calc R U . . .
H36C H 0.631803 0.156959 -0.008539 0.043 Uiso 1 1 calc R U . . .
C29 C 0.7244(2) 0.14341(17) 0.11594(11) 0.0167(5) Uani 1 1 d . . . . .
C43 C 0.7611(2) 0.46707(18) 0.08978(12) 0.0214(5) Uani 1 1 d . . . . .
C26 C 0.9065(2) -0.0157(2) 0.04855(12) 0.0248(5) Uani 1 1 d . . . . .
H26 H 0.878953 -0.027925 0.003711 0.030 Uiso 1 1 calc R U . . .
C24 C 1.0364(2) -0.0381(2) 0.14407(13) 0.0250(5) Uani 1 1 d . . . . .
H24 H 1.104555 -0.069227 0.166017 0.030 Uiso 1 1 calc R U . . .
C52 C 0.8265(2) 0.3933(2) 0.19856(12) 0.0291(6) Uani 1 1 d . . . . .
H52A H 0.793685 0.349687 0.225966 0.044 Uiso 1 1 calc R U . . .
H52B H 0.835027 0.455005 0.219108 0.044 Uiso 1 1 calc R U . . .
H52C H 0.902818 0.370769 0.193182 0.044 Uiso 1 1 calc R U . . .
N10 N 0.1641(2) 0.3639(2) 0.26889(16) 0.0494(8) Uani 1 1 d . . . . .
C9 C 0.2500(3) 0.4004(2) 0.24363(16) 0.0390(7) Uani 1 1 d . . . . .
H9 H 0.261259 0.466042 0.243396 0.047 Uiso 1 1 calc R U . . .
C15 C 0.5046(2) 0.09647(16) 0.15147(11) 0.0156(4) Uani 1 1 d . . . . .
C17 C 0.4572(2) -0.06970(18) 0.14846(12) 0.0207(5) Uani 1 1 d . . . . .
H17 H 0.477052 -0.131920 0.139492 0.025 Uiso 1 1 calc R U . . .
C48 C 0.3870(3) 0.2844(2) -0.08670(14) 0.0293(6) Uani 1 1 d . . . . .
H48 H 0.351809 0.298281 -0.130404 0.035 Uiso 1 1 calc R U . . .
C16 C 0.5286(2) 0.00377(17) 0.13774(11) 0.0187(5) Uani 1 1 d . . . . .
H16 H 0.595782 -0.009423 0.120548 0.022 Uiso 1 1 calc R U . . .
C38 C 0.6776(2) 0.44807(18) 0.03402(12) 0.0209(5) Uani 1 1 d . . . . .
C30 C 0.8001(2) 0.14702(17) 0.23050(11) 0.0169(5) Uani 1 1 d . . . . .
C49 C 0.3484(2) 0.20896(19) -0.05558(14) 0.0276(6) Uani 1 1 d . . . . .
H49 H 0.285578 0.172025 -0.077732 0.033 Uiso 1 1 calc R U . . .
C33 C 0.7503(3) 0.1881(2) 0.34875(12) 0.0283(6) Uani 1 1 d . . . . .
H33 H 0.731157 0.201064 0.389624 0.034 Uiso 1 1 calc R U . . .
N41 N 0.8256(2) 0.59145(18) 0.03404(12) 0.0355(6) Uani 1 1 d . . . . .
C20 C 0.4660(3) 0.44499(18) 0.17809(14) 0.0288(6) Uani 1 1 d . . . . .
H20A H 0.434239 0.464623 0.133430 0.043 Uiso 1 1 calc R U . . .
H20B H 0.550995 0.440732 0.184671 0.043 Uiso 1 1 calc R U . . .
H20C H 0.444859 0.490775 0.208327 0.043 Uiso 1 1 calc R U . . .
C31 C 0.8811(2) 0.12270(19) 0.28593(12) 0.0243(5) Uani 1 1 d . . . . .
H31 H 0.951747 0.092155 0.283008 0.029 Uiso 1 1 calc R U . . .
C40 C 0.7413(3) 0.5676(2) -0.01601(15) 0.0365(7) Uani 1 1 d . . . . .
H40 H 0.734595 0.605704 -0.053503 0.044 Uiso 1 1 calc R U . . .
C6 C 0.4583(2) 0.26984(17) 0.17408(12) 0.0180(5) 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 C6 2.017(3) . ?
Ir1 C29 2.017(2) . ?
Ir1 C45 2.037(2) . ?
Ir1 C15 2.080(2) . ?
Ir1 C35 2.105(2) . ?
Ir1 C51 2.112(2) . ?
C3A Cl2 1.751(12) . ?
C3A Cl1 1.752(17) . ?
C3B Cl4 1.71(3) . ?
C3B Cl3 1.80(4) . ?
N1 C6 1.359(3) . ?
N1 C8 1.389(3) . ?
N1 C20 1.457(3) . ?
C1 C26 1.367(4) . ?
C1 N28 1.385(3) . ?
C1 C22 1.403(3) . ?
N2 C38 1.381(3) . ?
N2 C45 1.389(3) . ?
N2 C46 1.432(3) . ?
N5 C13 1.378(3) . ?
N5 C6 1.382(3) . ?
N5 C14 1.422(3) . ?
C34 C35 1.395(3) . ?
C34 C33 1.399(4) . ?
N21 C22 1.370(3) . ?
N21 C29 1.391(3) . ?
N21 C30 1.430(3) . ?
C19 C14 1.382(4) . ?
C19 C18 1.387(4) . ?
C47 C46 1.386(3) . ?
C47 C48 1.392(4) . ?
N12 C13 1.333(4) . ?
N12 C11 1.337(4) . ?
N44 C45 1.366(3) . ?
N44 C43 1.385(3) . ?
N44 C52 1.455(3) . ?
C46 C51 1.401(4) . ?
C18 C17 1.389(4) . ?
N23 C22 1.329(3) . ?
N23 C24 1.343(3) . ?
C8 C9 1.378(4) . ?
C8 C13 1.388(4) . ?
C14 C15 1.408(3) . ?
C32 C33 1.386(4) . ?
C32 C31 1.394(4) . ?
C35 C30 1.402(3) . ?
C50 C49 1.392(4) . ?
C50 C51 1.398(3) . ?
N25 C24 1.334(3) . ?
N25 C26 1.347(3) . ?
N39 C38 1.329(3) . ?
N39 C40 1.342(4) . ?
N28 C29 1.356(3) . ?
N28 C36 1.459(3) . ?
C42 N41 1.336(4) . ?
C42 C43 1.375(4) . ?
C11 N10 1.333(5) . ?
C43 C38 1.395(3) . ?
N10 C9 1.337(5) . ?
C15 C16 1.400(3) . ?
C17 C16 1.392(4) . ?
C48 C49 1.386(4) . ?
C30 C31 1.392(3) . ?
N41 C40 1.336(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
C6 Ir1 C29 166.66(9) . . ?
C6 Ir1 C45 100.47(10) . . ?
C29 Ir1 C45 91.31(9) . . ?
C6 Ir1 C15 79.03(9) . . ?
C29 Ir1 C15 90.25(9) . . ?
C45 Ir1 C15 171.43(9) . . ?
C6 Ir1 C35 93.20(9) . . ?
C29 Ir1 C35 78.12(9) . . ?
C45 Ir1 C35 101.92(9) . . ?
C15 Ir1 C35 86.65(9) . . ?
C6 Ir1 C51 89.59(9) . . ?
C29 Ir1 C51 99.03(9) . . ?
C45 Ir1 C51 78.09(9) . . ?
C15 Ir1 C51 93.35(9) . . ?
C35 Ir1 C51 177.15(9) . . ?
Cl2 C3A Cl1 111.2(7) . . ?
Cl4 C3B Cl3 111.8(19) . . ?
C6 N1 C8 109.8(2) . . ?
C6 N1 C20 126.3(2) . . ?
C8 N1 C20 123.9(2) . . ?
C26 C1 N28 134.5(2) . . ?
C26 C1 C22 118.5(2) . . ?
N28 C1 C22 107.0(2) . . ?
C38 N2 C45 110.8(2) . . ?
C38 N2 C46 132.1(2) . . ?
C45 N2 C46 117.1(2) . . ?
C13 N5 C6 110.5(2) . . ?
C13 N5 C14 132.2(2) . . ?
C6 N5 C14 117.3(2) . . ?
C35 C34 C33 122.6(2) . . ?
C22 N21 C29 110.89(19) . . ?
C22 N21 C30 131.7(2) . . ?
C29 N21 C30 116.26(19) . . ?
C14 C19 C18 118.2(2) . . ?
C46 C47 C48 117.8(3) . . ?
C13 N12 C11 111.8(3) . . ?
C45 N44 C43 110.7(2) . . ?
C45 N44 C52 126.0(2) . . ?
C43 N44 C52 123.2(2) . . ?
C47 C46 C51 124.9(2) . . ?
C47 C46 N2 122.1(2) . . ?
C51 C46 N2 113.1(2) . . ?
C19 C18 C17 119.9(2) . . ?
C22 N23 C24 112.2(2) . . ?
C9 C8 C13 117.5(3) . . ?
C9 C8 N1 134.9(3) . . ?
C13 C8 N1 107.5(2) . . ?
C19 C14 C15 124.5(2) . . ?
C19 C14 N5 122.5(2) . . ?
C15 C14 N5 112.9(2) . . ?
C33 C32 C31 120.0(2) . . ?
N44 C45 N2 105.2(2) . . ?
N44 C45 Ir1 138.32(17) . . ?
N2 C45 Ir1 116.22(16) . . ?
C34 C35 C30 114.5(2) . . ?
C34 C35 Ir1 130.12(19) . . ?
C30 C35 Ir1 115.23(16) . . ?
N12 C13 N5 128.9(3) . . ?
N12 C13 C8 125.0(2) . . ?
N5 C13 C8 106.1(2) . . ?
C49 C50 C51 122.2(2) . . ?
C24 N25 C26 117.1(2) . . ?
N23 C22 N21 130.0(2) . . ?
N23 C22 C1 123.9(2) . . ?
N21 C22 C1 106.0(2) . . ?
C38 N39 C40 112.2(2) . . ?
C29 N28 C1 110.67(19) . . ?
C29 N28 C36 126.9(2) . . ?
C1 N28 C36 122.5(2) . . ?
N41 C42 C43 119.5(3) . . ?
C50 C51 C46 114.8(2) . . ?
C50 C51 Ir1 129.82(19) . . ?
C46 C51 Ir1 115.40(17) . . ?
N10 C11 N12 128.8(3) . . ?
N28 C29 N21 105.4(2) . . ?
N28 C29 Ir1 137.22(17) . . ?
N21 C29 Ir1 116.99(16) . . ?
C42 C43 N44 134.7(2) . . ?
C42 C43 C38 118.1(2) . . ?
N44 C43 C38 107.2(2) . . ?
N25 C26 C1 119.2(2) . . ?
N25 C24 N23 129.0(2) . . ?
C11 N10 C9 117.5(3) . . ?
N10 C9 C8 119.3(3) . . ?
C16 C15 C14 114.8(2) . . ?
C16 C15 Ir1 130.20(18) . . ?
C14 C15 Ir1 114.95(17) . . ?
C18 C17 C16 120.3(2) . . ?
C49 C48 C47 119.9(3) . . ?
C17 C16 C15 122.1(2) . . ?
N39 C38 N2 129.6(2) . . ?
N39 C38 C43 124.2(2) . . ?
N2 C38 C43 106.2(2) . . ?
C31 C30 C35 125.1(2) . . ?
C31 C30 N21 121.6(2) . . ?
C35 C30 N21 113.23(19) . . ?
C48 C49 C50 120.4(3) . . ?
C32 C33 C34 120.1(2) . . ?
C42 N41 C40 117.1(2) . . ?
C30 C31 C32 117.6(2) . . ?
N41 C40 N39 128.9(3) . . ?
N1 C6 N5 106.0(2) . . ?
N1 C6 Ir1 138.27(19) . . ?
N5 C6 Ir1 115.64(17) . . ?

_refine_diff_density_max         0.620
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.080



####################################################################### 
# 
# 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_1310_mask_sq
_database_code_depnum_ccdc_archive 'CCDC 2269602'
loop_
_audit_author_name
_audit_author_address
'Anatoly Mishnev'
;Latvian Institute of Organic Synthesis
Latvia
;
_audit_update_record             
;
2023-06-13 deposited with the CCDC.	2023-10-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H27 Ir N12, C H4 O [+solvent]'
_chemical_formula_sum            'C37 H31 Ir N12 O [+solvent]'
_chemical_formula_weight         851.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.87730(10)
_cell_length_b                   13.0655(2)
_cell_length_c                   16.2973(2)
_cell_angle_alpha                76.9410(10)
_cell_angle_beta                 79.3640(10)
_cell_angle_gamma                72.9310(10)
_cell_volume                     1746.02(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    30132
_cell_measurement_theta_min      2.7930
_cell_measurement_theta_max      76.4830

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_F_000             844
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    7.804
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.40578
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31696
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.806
_diffrn_reflns_theta_max         76.449
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6946
_reflns_number_gt                6880
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0451P)²+2.1986P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00294(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6946
_refine_ls_number_parameters     467
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0712
_refine_ls_wR_factor_gt          0.0707
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.33544(2) 0.67438(2) 0.24845(2) 0.01400(7) Uani 1 1 d . . . . .
O1 O 1.2790(4) 0.1504(3) 0.16273(19) 0.0471(7) Uani 1 1 d . . . . .
H1 H 1.173(8) 0.181(4) 0.158(3) 0.071 Uiso 1 1 calc R U . . .
N1 N 0.4574(4) 0.8564(3) 0.56647(19) 0.0370(7) Uani 1 1 d . . . . .
N2 N 0.2753(4) 1.0653(2) -0.08423(18) 0.0318(6) Uani 1 1 d . . . . .
N3 N 0.2006(3) 0.88773(19) 0.14957(15) 0.0179(5) Uani 1 1 d . . . . .
N20 N 0.4444(3) 0.8113(2) 0.35150(15) 0.0185(5) Uani 1 1 d . . . . .
N34 N 0.5128(3) 0.4900(2) 0.16706(16) 0.0213(5) Uani 1 1 d . . . . .
N18 N 0.3698(3) 0.6679(2) 0.42409(15) 0.0197(5) Uani 1 1 d . . . . .
N41 N 0.6862(3) 0.5246(2) 0.22928(16) 0.0216(5) Uani 1 1 d . . . . .
N9 N 0.4237(3) 0.8195(2) 0.07366(15) 0.0176(5) Uani 1 1 d . . . . .
N4 N 0.0995(4) 1.0507(2) 0.04722(18) 0.0259(6) Uani 1 1 d . . . . .
N25 N 0.3779(4) 0.6940(3) 0.56739(18) 0.0324(7) Uani 1 1 d . . . . .
N36 N 0.6799(4) 0.3259(2) 0.1163(2) 0.0312(6) Uani 1 1 d . . . . .
C32 C 0.2874(4) 0.5578(2) 0.35389(19) 0.0181(6) Uani 1 1 d . . . . .
C19 C 0.3992(3) 0.7246(2) 0.34278(18) 0.0168(6) Uani 1 1 d . . . . .
C42 C 0.5325(4) 0.5611(2) 0.21427(19) 0.0183(6) Uani 1 1 d . . . . .
C21 C 0.4425(4) 0.8118(2) 0.43657(19) 0.0213(6) Uani 1 1 d . . . . .
C26 C 0.3948(4) 0.7202(3) 0.4829(2) 0.0226(6) Uani 1 1 d . . . . .
C48 C 0.2529(4) 0.6054(2) 0.16842(18) 0.0182(6) Uani 1 1 d . . . . .
C10 C 0.3353(3) 0.8004(2) 0.15006(18) 0.0158(5) Uani 1 1 d . . . . .
C16 C 0.1165(4) 0.7830(2) 0.27865(19) 0.0172(6) Uani 1 1 d . . . . .
C8 C 0.3471(4) 0.9152(2) 0.02469(19) 0.0198(6) Uani 1 1 d . . . . .
C3 C 0.2048(4) 0.9588(2) 0.07329(19) 0.0202(6) Uani 1 1 d . . . . .
C27 C 0.3131(4) 0.5743(2) 0.43160(19) 0.0202(6) Uani 1 1 d . . . . .
C40 C 0.7620(4) 0.4319(3) 0.1947(2) 0.0251(7) Uani 1 1 d . . . . .
C43 C 0.3610(4) 0.5158(2) 0.13809(19) 0.0213(6) Uani 1 1 d . . . . .
C22 C 0.4720(4) 0.8804(3) 0.4811(2) 0.0277(7) Uani 1 1 d . . . . .
H22 H 0.502472 0.944225 0.451748 0.033 Uiso 1 1 calc R U . . .
C35 C 0.6513(4) 0.4097(3) 0.1555(2) 0.0246(6) Uani 1 1 d . . . . .
C31 C 0.2300(4) 0.4671(2) 0.3584(2) 0.0237(6) Uani 1 1 d . . . . .
H31 H 0.212195 0.450830 0.307622 0.028 Uiso 1 1 calc R U . . .
N38 N 0.9456(4) 0.2770(3) 0.1530(2) 0.0401(8) Uani 1 1 d . . . . .
C17 C 0.5746(4) 0.7462(3) 0.0471(2) 0.0251(6) Uani 1 1 d . . . . .
H17A H 0.651765 0.739749 0.085128 0.038 Uiso 1 1 calc R U . . .
H17B H 0.614314 0.775147 -0.011156 0.038 Uiso 1 1 calc R U . . .
H17C H 0.559364 0.674221 0.049323 0.038 Uiso 1 1 calc R U . . .
C15 C 0.0047(4) 0.7749(3) 0.3508(2) 0.0255(6) Uani 1 1 d . . . . .
H15 H 0.019346 0.709060 0.391237 0.031 Uiso 1 1 calc R U . . .
C7 C 0.3804(4) 0.9712(3) -0.0562(2) 0.0264(7) Uani 1 1 d . . . . .
H7 H 0.475316 0.944009 -0.091335 0.032 Uiso 1 1 calc R U . . .
C11 C 0.0826(4) 0.8828(2) 0.22196(18) 0.0194(6) Uani 1 1 d . . . . .
C47 C 0.1043(4) 0.6368(3) 0.1389(2) 0.0238(6) Uani 1 1 d . . . . .
H47 H 0.025499 0.697194 0.156916 0.029 Uiso 1 1 calc R U . . .
C28 C 0.2838(4) 0.5095(3) 0.5093(2) 0.0285(7) Uani 1 1 d . . . . .
H28 H 0.303171 0.524624 0.560133 0.034 Uiso 1 1 calc R U . . .
C49 C 0.7629(4) 0.5791(3) 0.2718(2) 0.0291(7) Uani 1 1 d . . . . .
H49A H 0.798942 0.637047 0.230660 0.044 Uiso 1 1 calc R U . . .
H49B H 0.854257 0.526100 0.296263 0.044 Uiso 1 1 calc R U . . .
H49C H 0.686911 0.610536 0.317177 0.044 Uiso 1 1 calc R U . . .
C30 C 0.1985(5) 0.4006(3) 0.4356(2) 0.0308(7) Uani 1 1 d . . . . .
H30 H 0.158356 0.340342 0.436843 0.037 Uiso 1 1 calc R U . . .
C44 C 0.3293(4) 0.4588(3) 0.0846(2) 0.0314(7) Uani 1 1 d . . . . .
H44 H 0.407075 0.397851 0.066822 0.038 Uiso 1 1 calc R U . . .
C14 C -0.1284(4) 0.8615(3) 0.3648(2) 0.0311(7) Uani 1 1 d . . . . .
H14 H -0.201343 0.853748 0.414945 0.037 Uiso 1 1 calc R U . . .
C46 C 0.0691(4) 0.5824(3) 0.0841(2) 0.0316(7) Uani 1 1 d . . . . .
H46 H -0.032289 0.606598 0.064821 0.038 Uiso 1 1 calc R U . . .
C39 C 0.9124(4) 0.3622(3) 0.1921(2) 0.0347(8) Uani 1 1 d . . . . .
H39 H 0.991709 0.374504 0.217806 0.042 Uiso 1 1 calc R U . . .
C37 C 0.8296(5) 0.2644(3) 0.1173(3) 0.0392(9) Uani 1 1 d . . . . .
H37 H 0.857050 0.204045 0.089072 0.047 Uiso 1 1 calc R U . . .
C5 C 0.1447(5) 1.0977(3) -0.0320(2) 0.0317(7) Uani 1 1 d . . . . .
H5 H 0.072737 1.163842 -0.053824 0.038 Uiso 1 1 calc R U . . .
C13 C -0.1550(4) 0.9583(3) 0.3067(2) 0.0342(8) Uani 1 1 d . . . . .
H13 H -0.245954 1.016459 0.316620 0.041 Uiso 1 1 calc R U . . .
C45 C 0.1794(5) 0.4936(3) 0.0574(2) 0.0364(8) Uani 1 1 d . . . . .
H45 H 0.153481 0.456186 0.020504 0.044 Uiso 1 1 calc R U . . .
C33 C 0.4812(5) 0.8965(3) 0.2813(2) 0.0298(7) Uani 1 1 d . . . . .
H33A H 0.538540 0.863440 0.232288 0.045 Uiso 1 1 calc R U . . .
H33B H 0.547330 0.933720 0.299121 0.045 Uiso 1 1 calc R U . . .
H33C H 0.382167 0.949225 0.265579 0.045 Uiso 1 1 calc R U . . .
C29 C 0.2251(5) 0.4214(3) 0.5106(2) 0.0330(8) Uani 1 1 d . . . . .
H29 H 0.203307 0.375424 0.562931 0.040 Uiso 1 1 calc R U . . .
C24 C 0.4118(5) 0.7658(3) 0.6032(2) 0.0398(9) Uani 1 1 d . . . . .
H24 H 0.402069 0.750299 0.663493 0.048 Uiso 1 1 calc R U . . .
C12 C -0.0474(4) 0.9695(3) 0.2339(2) 0.0262(7) Uani 1 1 d . . . . .
H12 H -0.063060 1.035195 0.193219 0.031 Uiso 1 1 calc R U . . .
C51 C 1.3238(7) 0.1930(4) 0.2249(4) 0.0571(12) Uani 1 1 d . . . . .
H51A H 1.290161 0.272791 0.212145 0.086 Uiso 1 1 calc R U . . .
H51B H 1.439426 0.168702 0.224121 0.086 Uiso 1 1 calc R U . . .
H51C H 1.272610 0.166997 0.281235 0.086 Uiso 1 1 calc R 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
Ir1 C42 2.013(3) . ?
Ir1 C10 2.022(3) . ?
Ir1 C19 2.027(3) . ?
Ir1 C48 2.079(3) . ?
Ir1 C16 2.093(3) . ?
Ir1 C32 2.093(3) . ?
O1 C51 1.425(6) . ?
N1 C24 1.340(5) . ?
N1 C22 1.345(4) . ?
N2 C5 1.325(5) . ?
N2 C7 1.350(5) . ?
N3 C3 1.375(4) . ?
N3 C10 1.390(4) . ?
N3 C11 1.429(4) . ?
N20 C19 1.351(4) . ?
N20 C21 1.385(4) . ?
N20 C33 1.468(4) . ?
N34 C35 1.376(4) . ?
N34 C42 1.398(4) . ?
N34 C43 1.432(4) . ?
N18 C26 1.376(4) . ?
N18 C19 1.384(4) . ?
N18 C27 1.426(4) . ?
N41 C42 1.355(4) . ?
N41 C40 1.389(4) . ?
N41 C49 1.460(4) . ?
N9 C10 1.358(4) . ?
N9 C8 1.383(4) . ?
N9 C17 1.456(4) . ?
N4 C3 1.323(4) . ?
N4 C5 1.342(5) . ?
N25 C26 1.334(4) . ?
N25 C24 1.338(5) . ?
N36 C35 1.327(4) . ?
N36 C37 1.337(5) . ?
C32 C27 1.401(4) . ?
C32 C31 1.404(4) . ?
C21 C22 1.379(4) . ?
C21 C26 1.398(4) . ?
C48 C43 1.401(4) . ?
C48 C47 1.403(4) . ?
C16 C15 1.397(4) . ?
C16 C11 1.404(4) . ?
C8 C7 1.381(4) . ?
C8 C3 1.400(4) . ?
C27 C28 1.382(4) . ?
C40 C39 1.377(5) . ?
C40 C35 1.393(5) . ?
C43 C44 1.379(4) . ?
C31 C30 1.390(5) . ?
N38 C39 1.338(5) . ?
N38 C37 1.339(6) . ?
C15 C14 1.400(5) . ?
C11 C12 1.378(4) . ?
C47 C46 1.385(5) . ?
C28 C29 1.391(5) . ?
C30 C29 1.385(5) . ?
C44 C45 1.395(5) . ?
C14 C13 1.385(5) . ?
C46 C45 1.379(6) . ?
C13 C12 1.389(5) . ?

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
C42 Ir1 C10 102.59(12) . . ?
C42 Ir1 C19 102.79(12) . . ?
C10 Ir1 C19 103.35(11) . . ?
C42 Ir1 C48 78.47(12) . . ?
C10 Ir1 C48 85.71(11) . . ?
C19 Ir1 C48 170.19(11) . . ?
C42 Ir1 C16 173.60(11) . . ?
C10 Ir1 C16 78.35(12) . . ?
C19 Ir1 C16 83.03(12) . . ?
C48 Ir1 C16 95.34(12) . . ?
C42 Ir1 C32 87.70(12) . . ?
C10 Ir1 C32 168.72(12) . . ?
C19 Ir1 C32 78.44(12) . . ?
C48 Ir1 C32 91.95(11) . . ?
C16 Ir1 C32 90.90(12) . . ?
C24 N1 C22 116.5(3) . . ?
C5 N2 C7 117.4(3) . . ?
C3 N3 C10 110.3(2) . . ?
C3 N3 C11 132.9(3) . . ?
C10 N3 C11 116.5(2) . . ?
C19 N20 C21 110.3(2) . . ?
C19 N20 C33 124.9(3) . . ?
C21 N20 C33 124.7(2) . . ?
C35 N34 C42 110.6(3) . . ?
C35 N34 C43 133.1(3) . . ?
C42 N34 C43 116.2(2) . . ?
C26 N18 C19 110.2(2) . . ?
C26 N18 C27 133.0(3) . . ?
C19 N18 C27 116.7(2) . . ?
C42 N41 C40 110.5(3) . . ?
C42 N41 C49 124.4(3) . . ?
C40 N41 C49 124.9(3) . . ?
C10 N9 C8 110.4(2) . . ?
C10 N9 C17 123.9(2) . . ?
C8 N9 C17 125.6(2) . . ?
C3 N4 C5 112.0(3) . . ?
C26 N25 C24 112.2(3) . . ?
C35 N36 C37 112.4(3) . . ?
C27 C32 C31 115.4(3) . . ?
C27 C32 Ir1 115.1(2) . . ?
C31 C32 Ir1 129.6(2) . . ?
N20 C19 N18 106.3(2) . . ?
N20 C19 Ir1 136.8(2) . . ?
N18 C19 Ir1 116.1(2) . . ?
N41 C42 N34 105.3(3) . . ?
N41 C42 Ir1 138.3(2) . . ?
N34 C42 Ir1 116.1(2) . . ?
C22 C21 N20 135.0(3) . . ?
C22 C21 C26 118.0(3) . . ?
N20 C21 C26 107.0(3) . . ?
N25 C26 N18 129.6(3) . . ?
N25 C26 C21 124.2(3) . . ?
N18 C26 C21 106.3(3) . . ?
C43 C48 C47 114.7(3) . . ?
C43 C48 Ir1 116.0(2) . . ?
C47 C48 Ir1 129.3(2) . . ?
N9 C10 N3 105.9(2) . . ?
N9 C10 Ir1 136.8(2) . . ?
N3 C10 Ir1 116.5(2) . . ?
C15 C16 C11 114.8(3) . . ?
C15 C16 Ir1 129.5(2) . . ?
C11 C16 Ir1 115.5(2) . . ?
C7 C8 N9 134.8(3) . . ?
C7 C8 C3 118.1(3) . . ?
N9 C8 C3 107.1(3) . . ?
N4 C3 N3 129.2(3) . . ?
N4 C3 C8 124.5(3) . . ?
N3 C3 C8 106.2(3) . . ?
C28 C27 C32 124.6(3) . . ?
C28 C27 N18 122.0(3) . . ?
C32 C27 N18 113.4(3) . . ?
C39 C40 N41 135.0(3) . . ?
C39 C40 C35 117.6(3) . . ?
N41 C40 C35 107.4(3) . . ?
C44 C43 C48 124.9(3) . . ?
C44 C43 N34 122.5(3) . . ?
C48 C43 N34 112.6(3) . . ?
N1 C22 C21 119.7(3) . . ?
N36 C35 N34 129.1(3) . . ?
N36 C35 C40 124.8(3) . . ?
N34 C35 C40 106.1(3) . . ?
C30 C31 C32 121.4(3) . . ?
C39 N38 C37 117.7(3) . . ?
C16 C15 C14 121.6(3) . . ?
N2 C7 C8 118.6(3) . . ?
C12 C11 C16 125.0(3) . . ?
C12 C11 N3 122.2(3) . . ?
C16 C11 N3 112.8(3) . . ?
C46 C47 C48 121.9(3) . . ?
C27 C28 C29 117.9(3) . . ?
C29 C30 C31 120.7(3) . . ?
C43 C44 C45 117.8(3) . . ?
C13 C14 C15 120.9(3) . . ?
C45 C46 C47 120.9(3) . . ?
N38 C39 C40 119.3(4) . . ?
N36 C37 N38 128.2(3) . . ?
N2 C5 N4 129.4(3) . . ?
C14 C13 C12 119.3(3) . . ?
C46 C45 C44 119.7(3) . . ?
C30 C29 C28 120.1(3) . . ?
N25 C24 N1 129.4(3) . . ?
C11 C12 C13 118.4(3) . . ?

_refine_diff_density_max         0.807
_refine_diff_density_min         -1.712
_refine_diff_density_rms         0.124




