# Supplementary Information (SI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2025

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2445882'
loop_
_audit_author_name
_audit_author_address
'Claudia Graiff'
;University of Parma
Italy
;
_audit_update_record             
;
2025-04-22 deposited with the CCDC.	2025-08-25 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         ?
_chemical_formula_sum            'C25 H28 Cl Ir N2'
_chemical_formula_weight         584.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   15.9662(5)
_cell_length_b                   10.4241(3)
_cell_length_c                   13.3013(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.2450(10)
_cell_angle_gamma                90
_cell_volume                     2210.23(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9999
_cell_measurement_theta_min      5
_cell_measurement_theta_max      22

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    6.175
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5076
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture PhotonII'
_diffrn_measurement_method       'phi & omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            88118
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.334
_diffrn_reflns_theta_max         28.292
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5467
_reflns_number_gt                4600
_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       'APEX-3 (2015)'
_computing_cell_refinement       'APEX-3 (2015)'
_computing_data_reduction        'SAINT (2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury CSD 3.10.1'
_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)+(0.0233P)²+1.5416P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5467
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0209
_refine_ls_wR_factor_ref         0.0561
_refine_ls_wR_factor_gt          0.0541
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.003
_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 0.81330(2) 0.75058(2) 0.55756(2) 0.02647(5) Uani 1 1 d . . . . .
Cl1 Cl 0.72294(4) 0.90714(5) 0.62117(5) 0.03708(13) Uani 1 1 d . . . . .
N003 N 0.66453(11) 0.59176(17) 0.47325(14) 0.0293(4) Uani 1 1 d . . . . .
C3 C 0.89394(16) 0.9028(2) 0.5092(2) 0.0396(6) Uani 1 1 d . . . . .
H3 H 0.867643 0.989909 0.509080 0.047 Uiso 1 1 calc R U . . .
C4 C 0.92482(15) 0.8619(2) 0.6031(2) 0.0374(5) Uani 1 1 d . . . . .
H4 H 0.916290 0.924445 0.658555 0.045 Uiso 1 1 calc R U . . .
C5 C 0.47059(18) 0.8659(3) 0.3992(3) 0.0529(7) Uani 1 1 d . . . . .
H5 H 0.446189 0.918148 0.448220 0.063 Uiso 1 1 calc R U . . .
N007 N 0.69371(12) 0.54238(17) 0.62748(14) 0.0314(4) Uani 1 1 d . . . . .
C1 C 0.88287(15) 0.6434(2) 0.4577(2) 0.0402(6) Uani 1 1 d . . . . .
H1 H 0.848837 0.580660 0.415758 0.048 Uiso 1 1 calc R U . . .
C2 C 0.90193(16) 0.6025(2) 0.5593(2) 0.0411(6) Uani 1 1 d . . . . .
H2 H 0.878521 0.516277 0.575097 0.049 Uiso 1 1 calc R U . . .
C00A C 0.71820(13) 0.6213(2) 0.55172(17) 0.0283(4) Uani 1 1 d . . . . .
C00B C 0.66275(14) 0.6561(2) 0.37557(17) 0.0370(5) Uani 1 1 d . . . . .
H00A H 0.671935 0.591786 0.322534 0.044 Uiso 1 1 calc R U . . .
H00B H 0.709271 0.718878 0.375559 0.044 Uiso 1 1 calc R U . . .
C00C C 0.98195(17) 0.6357(3) 0.6210(2) 0.0504(7) Uani 1 1 d . . . . .
H00C H 1.029249 0.587354 0.594396 0.061 Uiso 1 1 calc R U . . .
H00D H 0.976174 0.608333 0.691525 0.061 Uiso 1 1 calc R U . . .
C00D C 0.74318(15) 0.4222(2) 0.78057(19) 0.0375(5) Uani 1 1 d . . . . .
C00E C 0.58032(16) 0.7252(2) 0.3507(2) 0.0339(5) Uani 1 1 d . . . . .
C00F C 0.54505(16) 0.8015(3) 0.4233(2) 0.0439(6) Uani 1 1 d . . . . .
H00F H 0.571774 0.809360 0.488667 0.053 Uiso 1 1 calc R U . . .
C00G C 0.72919(17) 0.5508(2) 0.73072(17) 0.0384(5) Uani 1 1 d . . . . .
H00E H 0.690990 0.602038 0.770928 0.046 Uiso 1 1 calc R U . . .
H00G H 0.783433 0.596816 0.730771 0.046 Uiso 1 1 calc R U . . .
C00H C 0.54178(16) 0.7141(3) 0.2570(2) 0.0390(5) Uani 1 1 d . . . . .
H00H H 0.566305 0.662447 0.207632 0.047 Uiso 1 1 calc R U . . .
C00I C 0.43177(17) 0.8543(3) 0.3041(3) 0.0530(7) Uani 1 1 d . . . . .
H00I H 0.380974 0.899103 0.287904 0.064 Uiso 1 1 calc R U . . .
C00J C 0.62584(14) 0.4687(2) 0.59540(18) 0.0353(5) Uani 1 1 d . . . . .
H00J H 0.597302 0.408075 0.634343 0.042 Uiso 1 1 calc R U . . .
C00K C 0.93046(18) 0.8667(3) 0.4110(2) 0.0484(6) Uani 1 1 d . . . . .
H00K H 0.985054 0.910706 0.406379 0.058 Uiso 1 1 calc R U . . .
H00L H 0.892558 0.897774 0.354738 0.058 Uiso 1 1 calc R U . . .
C00L C 1.00243(17) 0.7794(3) 0.6195(2) 0.0446(6) Uani 1 1 d . . . . .
H00M H 1.031916 0.803436 0.684247 0.054 Uiso 1 1 calc R U . . .
H00N H 1.040785 0.796569 0.565138 0.054 Uiso 1 1 calc R U . . .
C00M C 0.60774(14) 0.4989(2) 0.49886(18) 0.0348(5) Uani 1 1 d . . . . .
H00O H 0.564120 0.463307 0.456038 0.042 Uiso 1 1 calc R U . . .
C00N C 0.7360(2) 0.2965(4) 0.9323(3) 0.0650(9) Uani 1 1 d . . . . .
H00P H 0.722500 0.289432 1.000725 0.078 Uiso 1 1 calc R U . . .
C00O C 0.9435(2) 0.7230(3) 0.3988(3) 0.0534(8) Uani 1 1 d . . . . .
H00Q H 1.001763 0.701043 0.422017 0.064 Uiso 1 1 calc R U . . .
H00R H 0.936165 0.700605 0.326518 0.064 Uiso 1 1 calc R U . . .
C00P C 0.46633(19) 0.7783(3) 0.2330(2) 0.0475(7) Uani 1 1 d . . . . .
H00S H 0.439173 0.769408 0.167969 0.057 Uiso 1 1 calc R U . . .
C00Q C 0.77596(17) 0.3196(3) 0.7325(2) 0.0499(7) Uani 1 1 d . . . . .
H00T H 0.789985 0.326686 0.664276 0.060 Uiso 1 1 calc R U . . .
C00R C 0.72274(18) 0.4103(3) 0.8805(2) 0.0481(6) Uani 1 1 d . . . . .
H00U H 0.699305 0.481444 0.913608 0.058 Uiso 1 1 calc R U . . .
C00S C 0.7889(2) 0.2025(3) 0.7851(3) 0.0660(10) Uani 1 1 d . . . . .
H00V H 0.811225 0.129939 0.752644 0.079 Uiso 1 1 calc R U . . .
C00T C 0.7684(2) 0.1958(3) 0.8843(3) 0.0670(10) Uani 1 1 d . . . . .
H00W H 0.777506 0.117606 0.919990 0.080 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 C00A 2.028(2) . ?
Ir1 C2 2.094(2) . ?
Ir1 C1 2.101(2) . ?
Ir1 C3 2.165(2) . ?
Ir1 C4 2.182(2) . ?
Ir1 Cl1 2.3663(5) . ?
N003 C00A 1.348(3) . ?
N003 C00M 1.382(3) . ?
N003 C00B 1.461(3) . ?
C3 C4 1.384(4) . ?
C3 C00K 1.508(4) . ?
C3 H3 1.0000 . ?
C4 C00L 1.514(4) . ?
C4 H4 1.0000 . ?
C5 C00I 1.382(4) . ?
C5 C00F 1.387(4) . ?
C5 H5 0.9500 . ?
N007 C00A 1.375(3) . ?
N007 C00J 1.376(3) . ?
N007 C00G 1.458(3) . ?
C1 C2 1.433(4) . ?
C1 C00O 1.525(4) . ?
C1 H1 1.0000 . ?
C2 C00C 1.519(4) . ?
C2 H2 1.0000 . ?
C00B C00E 1.520(3) . ?
C00B H00A 0.9900 . ?
C00B H00B 0.9900 . ?
C00C C00L 1.533(4) . ?
C00C H00C 0.9900 . ?
C00C H00D 0.9900 . ?
C00D C00Q 1.366(4) . ?
C00D C00R 1.392(4) . ?
C00D C00G 1.507(3) . ?
C00E C00H 1.363(4) . ?
C00E C00F 1.395(4) . ?
C00F H00F 0.9500 . ?
C00G H00E 0.9900 . ?
C00G H00G 0.9900 . ?
C00H C00P 1.399(4) . ?
C00H H00H 0.9500 . ?
C00I C00P 1.373(5) . ?
C00I H00I 0.9500 . ?
C00J C00M 1.338(3) . ?
C00J H00J 0.9500 . ?
C00K C00O 1.522(4) . ?
C00K H00K 0.9900 . ?
C00K H00L 0.9900 . ?
C00L H00M 0.9900 . ?
C00L H00N 0.9900 . ?
C00M H00O 0.9500 . ?
C00N C00T 1.347(6) . ?
C00N C00R 1.382(4) . ?
C00N H00P 0.9500 . ?
C00O H00Q 0.9900 . ?
C00O H00R 0.9900 . ?
C00P H00S 0.9500 . ?
C00Q C00S 1.416(5) . ?
C00Q H00T 0.9500 . ?
C00R H00U 0.9500 . ?
C00S C00T 1.379(6) . ?
C00S H00V 0.9500 . ?
C00T H00W 0.9500 . ?

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
C00A Ir1 C2 90.84(10) . . ?
C00A Ir1 C1 92.53(9) . . ?
C2 Ir1 C1 39.96(11) . . ?
C00A Ir1 C3 158.81(10) . . ?
C2 Ir1 C3 97.52(11) . . ?
C1 Ir1 C3 81.78(10) . . ?
C00A Ir1 C4 164.00(10) . . ?
C2 Ir1 C4 81.29(10) . . ?
C1 Ir1 C4 90.33(10) . . ?
C3 Ir1 C4 37.14(10) . . ?
C00A Ir1 Cl1 90.09(6) . . ?
C2 Ir1 Cl1 158.46(8) . . ?
C1 Ir1 Cl1 161.39(8) . . ?
C3 Ir1 Cl1 89.17(8) . . ?
C4 Ir1 Cl1 92.21(7) . . ?
C00A N003 C00M 111.50(18) . . ?
C00A N003 C00B 124.27(18) . . ?
C00M N003 C00B 124.10(19) . . ?
C4 C3 C00K 124.7(3) . . ?
C4 C3 Ir1 72.11(14) . . ?
C00K C3 Ir1 109.88(17) . . ?
C4 C3 H3 114.1 . . ?
C00K C3 H3 114.1 . . ?
Ir1 C3 H3 114.1 . . ?
C3 C4 C00L 123.5(2) . . ?
C3 C4 Ir1 70.75(14) . . ?
C00L C4 Ir1 112.74(17) . . ?
C3 C4 H4 114.1 . . ?
C00L C4 H4 114.1 . . ?
Ir1 C4 H4 114.1 . . ?
C00I C5 C00F 120.2(3) . . ?
C00I C5 H5 119.9 . . ?
C00F C5 H5 119.9 . . ?
C00A N007 C00J 111.00(19) . . ?
C00A N007 C00G 122.87(19) . . ?
C00J N007 C00G 125.64(19) . . ?
C2 C1 C00O 122.6(3) . . ?
C2 C1 Ir1 69.75(14) . . ?
C00O C1 Ir1 114.16(18) . . ?
C2 C1 H1 114.2 . . ?
C00O C1 H1 114.2 . . ?
Ir1 C1 H1 114.2 . . ?
C1 C2 C00C 124.7(2) . . ?
C1 C2 Ir1 70.29(14) . . ?
C00C C2 Ir1 112.62(18) . . ?
C1 C2 H2 113.8 . . ?
C00C C2 H2 113.8 . . ?
Ir1 C2 H2 113.8 . . ?
N003 C00A N007 103.64(18) . . ?
N003 C00A Ir1 128.55(16) . . ?
N007 C00A Ir1 127.80(16) . . ?
N003 C00B C00E 112.60(19) . . ?
N003 C00B H00A 109.1 . . ?
C00E C00B H00A 109.1 . . ?
N003 C00B H00B 109.1 . . ?
C00E C00B H00B 109.1 . . ?
H00A C00B H00B 107.8 . . ?
C2 C00C C00L 112.9(2) . . ?
C2 C00C H00C 109.0 . . ?
C00L C00C H00C 109.0 . . ?
C2 C00C H00D 109.0 . . ?
C00L C00C H00D 109.0 . . ?
H00C C00C H00D 107.8 . . ?
C00Q C00D C00R 119.6(2) . . ?
C00Q C00D C00G 122.8(2) . . ?
C00R C00D C00G 117.6(2) . . ?
C00H C00E C00F 120.2(3) . . ?
C00H C00E C00B 119.9(2) . . ?
C00F C00E C00B 119.9(2) . . ?
C5 C00F C00E 119.4(3) . . ?
C5 C00F H00F 120.3 . . ?
C00E C00F H00F 120.3 . . ?
N007 C00G C00D 113.64(19) . . ?
N007 C00G H00E 108.8 . . ?
C00D C00G H00E 108.8 . . ?
N007 C00G H00G 108.8 . . ?
C00D C00G H00G 108.8 . . ?
H00E C00G H00G 107.7 . . ?
C00E C00H C00P 120.4(3) . . ?
C00E C00H H00H 119.8 . . ?
C00P C00H H00H 119.8 . . ?
C00P C00I C5 120.3(3) . . ?
C00P C00I H00I 119.9 . . ?
C5 C00I H00I 119.9 . . ?
C00M C00J N007 106.9(2) . . ?
C00M C00J H00J 126.6 . . ?
N007 C00J H00J 126.6 . . ?
C3 C00K C00O 113.6(2) . . ?
C3 C00K H00K 108.8 . . ?
C00O C00K H00K 108.8 . . ?
C3 C00K H00L 108.8 . . ?
C00O C00K H00L 108.8 . . ?
H00K C00K H00L 107.7 . . ?
C4 C00L C00C 112.5(2) . . ?
C4 C00L H00M 109.1 . . ?
C00C C00L H00M 109.1 . . ?
C4 C00L H00N 109.1 . . ?
C00C C00L H00N 109.1 . . ?
H00M C00L H00N 107.8 . . ?
C00J C00M N003 107.0(2) . . ?
C00J C00M H00O 126.5 . . ?
N003 C00M H00O 126.5 . . ?
C00T C00N C00R 119.0(4) . . ?
C00T C00N H00P 120.5 . . ?
C00R C00N H00P 120.5 . . ?
C00K C00O C1 112.7(2) . . ?
C00K C00O H00Q 109.1 . . ?
C1 C00O H00Q 109.1 . . ?
C00K C00O H00R 109.1 . . ?
C1 C00O H00R 109.1 . . ?
H00Q C00O H00R 107.8 . . ?
C00I C00P C00H 119.6(3) . . ?
C00I C00P H00S 120.2 . . ?
C00H C00P H00S 120.2 . . ?
C00D C00Q C00S 119.5(3) . . ?
C00D C00Q H00T 120.2 . . ?
C00S C00Q H00T 120.2 . . ?
C00N C00R C00D 121.0(3) . . ?
C00N C00R H00U 119.5 . . ?
C00D C00R H00U 119.5 . . ?
C00T C00S C00Q 118.7(3) . . ?
C00T C00S H00V 120.6 . . ?
C00Q C00S H00V 120.6 . . ?
C00N C00T C00S 122.1(3) . . ?
C00N C00T H00W 118.9 . . ?
C00S C00T H00W 118.9 . . ?

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
C00K C3 C4 C00L 2.9(4) . . . . ?
Ir1 C3 C4 C00L 105.1(2) . . . . ?
C00K C3 C4 Ir1 -102.2(2) . . . . ?
C00O C1 C2 C00C 2.0(4) . . . . ?
Ir1 C1 C2 C00C -104.4(2) . . . . ?
C00O C1 C2 Ir1 106.4(2) . . . . ?
C00M N003 C00A N007 0.7(2) . . . . ?
C00B N003 C00A N007 176.69(19) . . . . ?
C00M N003 C00A Ir1 -179.63(16) . . . . ?
C00B N003 C00A Ir1 -3.7(3) . . . . ?
C00J N007 C00A N003 -1.0(2) . . . . ?
C00G N007 C00A N003 -173.45(19) . . . . ?
C00J N007 C00A Ir1 179.32(16) . . . . ?
C00G N007 C00A Ir1 6.9(3) . . . . ?
C00A N003 C00B C00E -117.2(2) . . . . ?
C00M N003 C00B C00E 58.3(3) . . . . ?
C1 C2 C00C C00L 49.6(4) . . . . ?
Ir1 C2 C00C C00L -31.4(3) . . . . ?
N003 C00B C00E C00H -135.2(2) . . . . ?
N003 C00B C00E C00F 45.9(3) . . . . ?
C00I C5 C00F C00E 0.1(4) . . . . ?
C00H C00E C00F C5 0.0(4) . . . . ?
C00B C00E C00F C5 178.9(2) . . . . ?
C00A N007 C00G C00D -140.8(2) . . . . ?
C00J N007 C00G C00D 47.9(3) . . . . ?
C00Q C00D C00G N007 42.6(3) . . . . ?
C00R C00D C00G N007 -138.6(2) . . . . ?
C00F C00E C00H C00P -0.4(4) . . . . ?
C00B C00E C00H C00P -179.4(2) . . . . ?
C00F C5 C00I C00P 0.4(4) . . . . ?
C00A N007 C00J C00M 1.0(3) . . . . ?
C00G N007 C00J C00M 173.1(2) . . . . ?
C4 C3 C00K C00O 50.5(4) . . . . ?
Ir1 C3 C00K C00O -31.0(3) . . . . ?
C3 C4 C00L C00C -92.7(3) . . . . ?
Ir1 C4 C00L C00C -11.4(3) . . . . ?
C2 C00C C00L C4 27.6(4) . . . . ?
N007 C00J C00M N003 -0.5(3) . . . . ?
C00A N003 C00M C00J -0.2(3) . . . . ?
C00B N003 C00M C00J -176.1(2) . . . . ?
C3 C00K C00O C1 27.3(4) . . . . ?
C2 C1 C00O C00K -90.6(3) . . . . ?
Ir1 C1 C00O C00K -10.0(4) . . . . ?
C5 C00I C00P C00H -0.9(4) . . . . ?
C00E C00H C00P C00I 0.9(4) . . . . ?
C00R C00D C00Q C00S -0.1(4) . . . . ?
C00G C00D C00Q C00S 178.7(2) . . . . ?
C00T C00N C00R C00D -0.7(5) . . . . ?
C00Q C00D C00R C00N 0.8(4) . . . . ?
C00G C00D C00R C00N -178.1(3) . . . . ?
C00D C00Q C00S C00T -0.5(4) . . . . ?
C00R C00N C00T C00S 0.0(5) . . . . ?
C00Q C00S C00T C00N 0.6(5) . . . . ?

_refine_diff_density_max         0.664
_refine_diff_density_min         -1.255
_refine_diff_density_rms         0.097

