# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_1
_database_code_depnum_ccdc_archive 'CCDC 1981340'
loop_
_audit_author_name
_audit_author_address
'Krzysztof Radacki'
;Institute of Inorganic Chemistry, Wuerzburg University, Am Hubland, Wuerzburg, Germany
Germany
;
_audit_update_record             
;
2020-02-01 deposited with the CCDC.	2020-03-06 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H28 Cl Ir N3, Cl, H2 O'
_chemical_formula_sum            'C24 H30 Cl2 Ir N3 O'
_chemical_formula_weight         639.63

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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 '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'

_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                   18.634(5)
_cell_length_b                   7.2576(14)
_cell_length_c                   19.698(5)
_cell_angle_alpha                90
_cell_angle_beta                 117.131(10)
_cell_angle_gamma                90
_cell_volume                     2370.8(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9904
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      27.48


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_F_000             1256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.466
_exptl_crystal_size_mid          0.271
_exptl_crystal_size_min          0.072
_exptl_absorpt_coefficient_mu    5.879
_shelx_estimated_absorpt_T_min   0.170
_shelx_estimated_absorpt_T_max   0.677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1869
_exptl_absorpt_correction_T_max  0.3376
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 0.00 0.2330
0.00 1.00 0.00 0.1380
0.00 0.00 1.00 0.0580
0.00 0.00 -1.00 0.1130
1.00 0.00 0.00 0.0160
-1.00 0.00 0.00 0.0360

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            38972
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.075
_diffrn_reflns_theta_max         29.347
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5437
_reflns_number_gt                5201
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
Geometry of water molecule was restrained to idealized values.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0139P)²+4.0190P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5437
_refine_ls_number_parameters     292
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0177
_refine_ls_wR_factor_ref         0.0418
_refine_ls_wR_factor_gt          0.0412
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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 0.20720(2) 0.58478(2) 0.58125(2) 0.01114(3) Uani 1 1 d . . . . .
O1 O 0.43260(12) 0.6100(3) 0.88749(12) 0.0275(4) Uani 1 1 d D . . . .
H1A H 0.4230(19) 0.645(4) 0.9296(11) 0.041 Uiso 1 1 d D U . . .
H1B H 0.4750(15) 0.520(4) 0.9049(15) 0.041 Uiso 1 1 d D U . . .
Cl1 Cl 0.15215(4) 0.29324(8) 0.58671(4) 0.01823(12) Uani 1 1 d . . . . .
Cl2 Cl 0.42129(4) 0.66115(10) 1.05022(4) 0.02498(13) Uani 1 1 d . . . . .
C009 C 0.20494(14) 0.7544(3) 0.67496(14) 0.0158(5) Uani 1 1 d . . . . .
C00I C 0.16840(14) 0.4563(3) 0.40024(14) 0.0145(4) Uani 1 1 d . . . . .
C1_1 C 0.25034(14) 0.8442(3) 0.64184(15) 0.0159(5) Uani 1 1 d . . . . .
C2_1 C 0.12839(13) 0.7416(3) 0.61039(14) 0.0158(5) Uani 1 1 d . . . . .
C3_1 C 0.12654(14) 0.8138(3) 0.53852(15) 0.0158(5) Uani 1 1 d . . . . .
C4_1 C 0.20301(14) 0.8760(3) 0.55738(15) 0.0160(5) Uani 1 1 d . . . . .
C5_1 C 0.33210(15) 0.8984(4) 0.68793(16) 0.0219(5) Uani 1 1 d . . . . .
H5A_1 H 0.355721 0.822649 0.734190 0.026 Uiso 1 1 calc R U . . .
H5B_1 H 0.333843 1.028386 0.702054 0.026 Uiso 1 1 calc R U . . .
H5C_1 H 0.362851 0.881314 0.659180 0.026 Uiso 1 1 calc R U . . .
C6_1 C 0.22871(16) 0.7033(4) 0.76118(15) 0.0219(5) Uani 1 1 d . . . . .
H6A_1 H 0.207928 0.797916 0.783106 0.033 Uiso 1 1 calc R U . . .
H6B_1 H 0.287545 0.696911 0.790569 0.033 Uiso 1 1 calc R U . . .
H6C_1 H 0.205289 0.583608 0.762972 0.033 Uiso 1 1 calc R U . . .
C7_1 C 0.06200(14) 0.6640(4) 0.61881(16) 0.0211(5) Uani 1 1 d . . . . .
H7A_1 H 0.079671 0.551338 0.649460 0.025 Uiso 1 1 calc R U . . .
H7B_1 H 0.018095 0.634617 0.568385 0.025 Uiso 1 1 calc R U . . .
H7C_1 H 0.042938 0.753155 0.644337 0.025 Uiso 1 1 calc R U . . .
C8_1 C 0.05741(15) 0.8511(4) 0.46108(15) 0.0214(5) Uani 1 1 d . . . . .
H8A_1 H 0.036758 0.975804 0.460051 0.032 Uiso 1 1 calc R U . . .
H8B_1 H 0.014338 0.761335 0.450668 0.032 Uiso 1 1 calc R U . . .
H8C_1 H 0.076123 0.840418 0.422132 0.032 Uiso 1 1 calc R U . . .
C9_1 C 0.22535(16) 0.9645(4) 0.49903(16) 0.0210(5) Uani 1 1 d . . . . .
H9A_1 H 0.207733 1.093387 0.491134 0.032 Uiso 1 1 calc R U . . .
H9B_1 H 0.198692 0.897701 0.450569 0.032 Uiso 1 1 calc R U . . .
H9C_1 H 0.283921 0.959034 0.518016 0.032 Uiso 1 1 calc R U . . .
N1_2 N 0.31484(11) 0.4547(3) 0.63037(12) 0.0142(4) Uani 1 1 d . . . . .
C2_2 C 0.34175(14) 0.3970(3) 0.57869(14) 0.0144(5) Uani 1 1 d . . . . .
C3_2 C 0.41492(14) 0.3277(4) 0.60648(15) 0.0191(5) Uani 1 1 d . . . . .
H3_2 H 0.437135 0.290491 0.573775 0.023 Uiso 1 1 calc R U . . .
C4_2 C 0.46053(15) 0.3101(4) 0.68851(16) 0.0224(5) Uani 1 1 d . . . . .
H4_2 H 0.513025 0.258277 0.708323 0.027 Uiso 1 1 calc R U . . .
C5_2 C 0.43268(15) 0.3642(4) 0.74111(15) 0.0201(5) Uani 1 1 d . . . . .
H5_2 H 0.463895 0.349321 0.794648 0.024 Uiso 1 1 calc R U . . .
C6_2 C 0.35982(14) 0.4371(3) 0.71008(14) 0.0170(5) Uani 1 1 d . . . . .
H6_2 H 0.337302 0.478399 0.742017 0.020 Uiso 1 1 calc R U . . .
N1_3 N 0.21620(11) 0.4802(3) 0.48138(12) 0.0131(4) Uani 1 1 d . . . . .
C2_3 C 0.28358(13) 0.4106(3) 0.49502(14) 0.0134(5) Uani 1 1 d . . . . .
N3_3 N 0.28339(11) 0.3448(3) 0.42702(11) 0.0146(4) Uani 1 1 d . . . . .
C4_3 C 0.21058(14) 0.3729(3) 0.36512(14) 0.0153(5) Uani 1 1 d . . . . .
C5_3 C 0.17818(15) 0.3316(3) 0.28299(14) 0.0192(5) Uani 1 1 d . . . . .
H5_3 H 0.211119 0.276970 0.263249 0.023 Uiso 1 1 calc R U . . .
C6_3 C 0.10215(16) 0.3728(4) 0.23792(15) 0.0233(5) Uani 1 1 d . . . . .
H6_3 H 0.077932 0.349074 0.184646 0.028 Uiso 1 1 calc R U . . .
C7_3 C 0.05889(15) 0.4534(4) 0.27275(16) 0.0242(6) Uani 1 1 d . . . . .
H7_3 H 0.003978 0.483203 0.240830 0.029 Uiso 1 1 calc R U . . .
C8_3 C 0.09097(14) 0.4953(4) 0.35372(15) 0.0195(5) Uani 1 1 d . . . . .
H8_3 H 0.057628 0.549196 0.373141 0.023 Uiso 1 1 calc R U . . .
C9_3 C 0.34642(15) 0.2637(4) 0.41559(15) 0.0200(5) Uani 1 1 d . . . . .
H9A_3 H 0.323490 0.192646 0.367382 0.024 Uiso 1 1 calc R U . . .
H9AB_3 H 0.378021 0.178398 0.458039 0.024 Uiso 1 1 calc R U . . .
C10_3 C 0.39927(17) 0.4124(4) 0.41224(18) 0.0277(6) Uani 1 1 d . . . . .
H10A_3 H 0.446196 0.357922 0.409873 0.042 Uiso 1 1 calc R U . . .
H10B_3 H 0.417388 0.489669 0.457911 0.042 Uiso 1 1 calc R U . . .
H10C_3 H 0.369170 0.488006 0.366737 0.042 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 N1_2 2.020(2) . ?
Ir1 C2_1 2.133(2) . ?
Ir1 C3_1 2.139(2) . ?
Ir1 C4_1 2.159(2) . ?
Ir1 C1_1 2.177(2) . ?
Ir1 N1_3 2.185(2) . ?
Ir1 C009 2.235(2) . ?
Ir1 Cl1 2.3752(7) . ?
O1 H1A 0.960(5) . ?
O1 H1B 0.959(5) . ?
C009 C2_1 1.417(3) . ?
C009 C1_1 1.438(3) . ?
C009 C6_1 1.591(4) . ?
C00I C8_3 1.340(3) . ?
C00I C4_3 1.400(3) . ?
C00I N1_3 1.442(3) . ?
C1_1 C5_1 1.428(3) . ?
C1_1 C4_1 1.504(4) . ?
C2_1 C7_1 1.436(3) . ?
C2_1 C3_1 1.495(4) . ?
C3_1 C4_1 1.375(3) . ?
C3_1 C8_1 1.506(3) . ?
C4_1 C9_1 1.531(4) . ?
C5_1 H5A_1 0.9800 . ?
C5_1 H5B_1 0.9800 . ?
C5_1 H5C_1 0.9800 . ?
C6_1 H6A_1 0.9800 . ?
C6_1 H6B_1 0.9800 . ?
C6_1 H6C_1 0.9800 . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
N1_2 C2_2 1.389(3) . ?
N1_2 C6_2 1.408(3) . ?
C2_2 C3_2 1.316(3) . ?
C2_2 C2_3 1.507(3) . ?
C3_2 C4_2 1.448(4) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.410(4) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.319(3) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
N1_3 C2_3 1.263(3) . ?
C2_3 N3_3 1.421(3) . ?
N3_3 C4_3 1.364(3) . ?
N3_3 C9_3 1.420(3) . ?
C4_3 C5_3 1.477(4) . ?
C5_3 C6_3 1.318(4) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C7_3 1.403(4) . ?
C6_3 H6_3 0.9500 . ?
C7_3 C8_3 1.457(4) . ?
C7_3 H7_3 0.9500 . ?
C8_3 H8_3 0.9500 . ?
C9_3 C10_3 1.483(4) . ?
C9_3 H9A_3 0.9900 . ?
C9_3 H9AB_3 0.9900 . ?
C10_3 H10A_3 0.9800 . ?
C10_3 H10B_3 0.9800 . ?
C10_3 H10C_3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1_2 Ir1 C2_1 140.85(9) . . ?
N1_2 Ir1 C3_1 156.57(8) . . ?
C2_1 Ir1 C3_1 40.97(9) . . ?
N1_2 Ir1 C4_1 119.42(8) . . ?
C2_1 Ir1 C4_1 64.86(9) . . ?
C3_1 Ir1 C4_1 37.29(8) . . ?
N1_2 Ir1 C1_1 95.96(9) . . ?
C2_1 Ir1 C1_1 61.21(9) . . ?
C3_1 Ir1 C1_1 63.97(9) . . ?
C4_1 Ir1 C1_1 40.57(10) . . ?
N1_2 Ir1 N1_3 78.57(8) . . ?
C2_1 Ir1 N1_3 140.58(8) . . ?
C3_1 Ir1 N1_3 104.15(9) . . ?
C4_1 Ir1 N1_3 98.87(9) . . ?
C1_1 Ir1 N1_3 129.29(8) . . ?
N1_2 Ir1 C009 104.50(9) . . ?
C2_1 Ir1 C009 37.75(9) . . ?
C3_1 Ir1 C009 67.82(9) . . ?
C4_1 Ir1 C009 68.17(9) . . ?
C1_1 Ir1 C009 38.02(9) . . ?
N1_3 Ir1 C009 166.63(8) . . ?
N1_2 Ir1 Cl1 85.24(6) . . ?
C2_1 Ir1 Cl1 95.66(7) . . ?
C3_1 Ir1 Cl1 118.01(7) . . ?
C4_1 Ir1 Cl1 155.30(6) . . ?
C1_1 Ir1 Cl1 143.57(7) . . ?
N1_3 Ir1 Cl1 86.75(5) . . ?
C009 Ir1 Cl1 106.39(6) . . ?
H1A O1 H1B 108.7(11) . . ?
C2_1 C009 C1_1 100.5(2) . . ?
C2_1 C009 C6_1 128.3(2) . . ?
C1_1 C009 C6_1 130.9(2) . . ?
C2_1 C009 Ir1 67.22(13) . . ?
C1_1 C009 Ir1 68.81(13) . . ?
C6_1 C009 Ir1 130.70(16) . . ?
C8_3 C00I C4_3 115.2(2) . . ?
C8_3 C00I N1_3 131.4(2) . . ?
C4_3 C00I N1_3 113.4(2) . . ?
C5_1 C1_1 C009 120.9(2) . . ?
C5_1 C1_1 C4_1 125.4(2) . . ?
C009 C1_1 C4_1 113.7(2) . . ?
C5_1 C1_1 Ir1 127.37(17) . . ?
C009 C1_1 Ir1 73.17(13) . . ?
C4_1 C1_1 Ir1 69.07(13) . . ?
C009 C2_1 C7_1 119.3(2) . . ?
C009 C2_1 C3_1 114.0(2) . . ?
C7_1 C2_1 C3_1 126.7(2) . . ?
C009 C2_1 Ir1 75.03(13) . . ?
C7_1 C2_1 Ir1 123.84(17) . . ?
C3_1 C2_1 Ir1 69.74(12) . . ?
C4_1 C3_1 C2_1 106.6(2) . . ?
C4_1 C3_1 C8_1 121.2(2) . . ?
C2_1 C3_1 C8_1 131.4(2) . . ?
C4_1 C3_1 Ir1 72.13(14) . . ?
C2_1 C3_1 Ir1 69.29(12) . . ?
C8_1 C3_1 Ir1 131.38(18) . . ?
C3_1 C4_1 C1_1 105.1(2) . . ?
C3_1 C4_1 C9_1 122.6(2) . . ?
C1_1 C4_1 C9_1 132.2(2) . . ?
C3_1 C4_1 Ir1 70.57(14) . . ?
C1_1 C4_1 Ir1 70.36(13) . . ?
C9_1 C4_1 Ir1 125.37(17) . . ?
C1_1 C5_1 H5A_1 109.5 . . ?
C1_1 C5_1 H5B_1 109.5 . . ?
H5A_1 C5_1 H5B_1 109.5 . . ?
C1_1 C5_1 H5C_1 109.5 . . ?
H5A_1 C5_1 H5C_1 109.5 . . ?
H5B_1 C5_1 H5C_1 109.5 . . ?
C009 C6_1 H6A_1 109.5 . . ?
C009 C6_1 H6B_1 109.5 . . ?
H6A_1 C6_1 H6B_1 109.5 . . ?
C009 C6_1 H6C_1 109.5 . . ?
H6A_1 C6_1 H6C_1 109.5 . . ?
H6B_1 C6_1 H6C_1 109.5 . . ?
C2_1 C7_1 H7A_1 109.5 . . ?
C2_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C2_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C3_1 C8_1 H8A_1 109.5 . . ?
C3_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C3_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
C4_1 C9_1 H9A_1 109.5 . . ?
C4_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C4_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C2_2 N1_2 C6_2 124.0(2) . . ?
C2_2 N1_2 Ir1 113.67(16) . . ?
C6_2 N1_2 Ir1 122.17(16) . . ?
C3_2 C2_2 N1_2 117.5(2) . . ?
C3_2 C2_2 C2_3 124.9(2) . . ?
N1_2 C2_2 C2_3 117.5(2) . . ?
C2_2 C3_2 C4_2 117.9(2) . . ?
C2_2 C3_2 H3_2 121.1 . . ?
C4_2 C3_2 H3_2 121.1 . . ?
C5_2 C4_2 C3_2 124.8(2) . . ?
C5_2 C4_2 H4_2 117.6 . . ?
C3_2 C4_2 H4_2 117.6 . . ?
C6_2 C5_2 C4_2 114.7(2) . . ?
C6_2 C5_2 H5_2 122.7 . . ?
C4_2 C5_2 H5_2 122.7 . . ?
C5_2 C6_2 N1_2 121.1(2) . . ?
C5_2 C6_2 H6_2 119.4 . . ?
N1_2 C6_2 H6_2 119.4 . . ?
C2_3 N1_3 C00I 103.9(2) . . ?
C2_3 N1_3 Ir1 115.10(17) . . ?
C00I N1_3 Ir1 141.01(15) . . ?
N1_3 C2_3 N3_3 111.0(2) . . ?
N1_3 C2_3 C2_2 114.1(2) . . ?
N3_3 C2_3 C2_2 134.5(2) . . ?
C4_3 N3_3 C9_3 118.5(2) . . ?
C4_3 N3_3 C2_3 111.49(19) . . ?
C9_3 N3_3 C2_3 130.0(2) . . ?
N3_3 C4_3 C00I 100.2(2) . . ?
N3_3 C4_3 C5_3 133.8(2) . . ?
C00I C4_3 C5_3 126.0(2) . . ?
C6_3 C5_3 C4_3 117.9(2) . . ?
C6_3 C5_3 H5_3 121.0 . . ?
C4_3 C5_3 H5_3 121.0 . . ?
C5_3 C6_3 C7_3 116.5(2) . . ?
C5_3 C6_3 H6_3 121.8 . . ?
C7_3 C6_3 H6_3 121.8 . . ?
C6_3 C7_3 C8_3 125.6(2) . . ?
C6_3 C7_3 H7_3 117.2 . . ?
C8_3 C7_3 H7_3 117.2 . . ?
C00I C8_3 C7_3 118.7(2) . . ?
C00I C8_3 H8_3 120.6 . . ?
C7_3 C8_3 H8_3 120.6 . . ?
N3_3 C9_3 C10_3 108.6(2) . . ?
N3_3 C9_3 H9A_3 110.0 . . ?
C10_3 C9_3 H9A_3 110.0 . . ?
N3_3 C9_3 H9AB_3 110.0 . . ?
C10_3 C9_3 H9AB_3 110.0 . . ?
H9A_3 C9_3 H9AB_3 108.3 . . ?
C9_3 C10_3 H10A_3 109.5 . . ?
C9_3 C10_3 H10B_3 109.5 . . ?
H10A_3 C10_3 H10B_3 109.5 . . ?
C9_3 C10_3 H10C_3 109.5 . . ?
H10A_3 C10_3 H10C_3 109.5 . . ?
H10B_3 C10_3 H10C_3 109.5 . . ?

_refine_diff_density_max         1.870
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.102

