# Electronic Supplementary Material (ESI) for ChemComm.
# 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 
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data_precatalyst1_0ma
_database_code_depnum_ccdc_archive 'CCDC 2016119'
loop_
_audit_author_name
_audit_author_address
'Pierce Pham'
;Texas A M University
United States of America
;
_audit_update_record             
;
2020-07-14 deposited with the CCDC.	2020-11-18 downloaded from the CCDC.
;
_audit_creation_date             2020-07-13
_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         'C24 H30 Ir N4, C24 H20 B, C4 H5 O'
_chemical_formula_sum            'C53 H47 B Ir N3 O0.25'
_chemical_formula_weight         932.94
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.2922(15)
_cell_length_b                   13.8681(9)
_cell_length_c                   14.6786(9)
_cell_angle_alpha                90
_cell_angle_beta                 107.043(2)
_cell_angle_gamma                90
_cell_volume                     4338.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9446
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      29.82
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.746
_shelx_estimated_absorpt_T_min   0.574
_exptl_absorpt_coefficient_mu    3.117
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0722 before and 0.0642 after correction. The Ratio of minimum to maximum transmission is 0.9164. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            245032
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.062
_diffrn_reflns_theta_min         2.089
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8-Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10958
_reflns_number_total             12719
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.899
_refine_diff_density_min         -1.700
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         12719
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0187P)²+8.6173P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0630
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H005(0.026) H006(0.028) H008(0.027) H00A(0.026) H00B(0.026)
 H00J(0.023) H00K(0.023) H00L(0.026) H00F(0.026) H00H(0.026) H00O(0.027)
 H00M(0.024) H00N(0.027) H00C(0.038) H00D(0.038) H00E(0.038) H00G(0.03)
 H00I(0.03) H00Q(0.027) H00R(0.027) H00S(0.031) H00T(0.04) H00U(0.026)
 H00V(0.026) H00X(0.029) H00Y(0.027) H00Z(0.03) H010(0.041) H011(0.031)
 H012(0.042) H013(0.029) H01A(0.084) H01B(0.084) H01C(0.084) H016(0.04)
 H01D(0.054) H01E(0.054) H01F(0.054) H018(0.036) H01G(0.033) H01H(0.033)
 H01N(0.039) H01I(0.031) H01J(0.031) H01O(0.035) H01P(0.031) H01K(0.033)
 H01L(0.033) H01M(0.033) H01Q(0.042) H01R(0.094) H01S(0.166) H01T(0.166)
 H01U(0.124) H01V(0.167)
 Fixed X: H005(0.629442) H006(0.940394) H008(0.804146) H00A(0.826584)
 H00B(0.863853) H00J(0.945652) H00K(0.913792) H00L(0.838786) H00F(0.792907)
 H00H(0.991388) H00O(0.958656) H00M(0.893388) H00N(0.661767) H00C(0.744993)
 H00D(0.715323) H00E(0.736753) H00G(0.611468) H00I(0.637917) H00Q(1.011736)
 H00R(0.694361) H00S(0.98927) H00T(0.492972) H00U(0.833367) H00V(0.963843)
 H00X(0.825672) H00Y(0.876023) H00Z(0.932492) H010(0.869291) H011(0.899798)
 H012(0.59276) H013(0.76391) H01A(0.470131) H01B(0.496669) H01C(0.451071)
 H016(0.63802) H01D(0.602008) H01E(0.531823) H01F(0.588514) H018(0.656777)
 H01G(0.761318) H01H(0.708347) H01N(0.945458) H01I(0.704826) H01J(0.704329)
 H01O(0.768037) H01P(0.744471) H01K(0.606008) H01L(0.657628) H01M(0.7201)
 H01Q(0.781349) H01R(0.528042) H01S(0.499409) H01T(0.559777) H01U(0.677854)
 H01V(0.574551)
 Fixed Y: H005(0.496013) H006(0.845595) H008(0.634324) H00A(0.408854)
 H00B(0.309269) H00J(0.500876) H00K(0.648928) H00L(0.305221) H00F(0.166934)
 H00H(0.463391) H00O(0.791711) H00M(0.558145) H00N(0.512954) H00C(0.300334)
 H00D(0.347922) H00E(0.414839) H00G(0.62113) H00I(0.694328) H00Q(0.37814)
 H00R(0.150596) H00S(0.217108) H00T(0.333403) H00U(0.609057) H00V(0.343608)
 H00X(0.678062) H00Y(0.753255) H00Z(0.421761) H010(0.474616) H011(0.181643)
 H012(0.489617) H013(0.362585) H01A(0.449375) H01B(0.381063) H01C(0.337793)
 H016(0.628227) H01D(0.334464) H01E(0.299744) H01F(0.224273) H018(0.356573)
 H01G(0.765879) H01H(0.762218) H01N(0.411622) H01I(0.721659) H01J(0.611376)
 H01O(0.559268) H01P(0.633534) H01K(0.379677) H01L(0.690087) H01M(0.641563)
 H01Q(0.549902) H01R(0.457231) H01S(0.613756) H01T(0.644034) H01U(0.559682)
 H01V(0.64522)
 Fixed Z: H005(0.535204) H006(0.384569) H008(0.717909) H00A(0.441439)
 H00B(0.471013) H00J(0.392571) H00K(0.172612) H00L(0.213485) H00F(0.485023)
 H00H(0.74707) H00O(0.243855) H00M(0.734016) H00N(0.406659) H00C(0.731221)
 H00D(0.807507) H00E(0.733854) H00G(0.622353) H00I(0.558942) H00Q(0.471983)
 H00R(0.529726) H00S(0.426437) H00T(0.500534) H00U(0.382495) H00V(0.613122)
 H00X(0.586221) H00Y(0.452452) H00Z(0.153806) H010(-0.129236) H011(0.299368)
 H012(0.196596) H013(0.276029) H01A(0.65094) H01B(0.741722) H01C(0.64506)
 H016(0.154985) H01D(0.38301) H01E(0.372392) H01F(0.402776) H018(0.258026)
 H01G(0.468941) H01H(0.52265) H01N(0.002451) H01I(0.705382) H01J(0.737129)
 H01O(0.044031) H01P(0.171514) H01K(0.766285) H01L(0.384289) H01M(0.372824)
 H01Q(-0.106663) H01R(0.965224) H01S(0.873584) H01T(0.960135) H01U(0.890417)
 H01V(0.779047)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir01 Ir 0.75547(2) 0.51104(2) 0.56908(2) 0.01673(3) Uani 1 1 d . . . . .
N002 N 0.84989(10) 0.47456(15) 0.61949(15) 0.0183(4) Uani 1 1 d . . . . .
N003 N 0.87546(10) 0.40197(16) 0.58044(15) 0.0200(4) Uani 1 1 d . . . . .
N004 N 0.78287(10) 0.31519(15) 0.50542(14) 0.0178(4) Uani 1 1 d . . . . .
C005 C 0.65861(12) 0.55158(18) 0.53865(19) 0.0215(5) Uani 1 1 d . . . . .
H005 H 0.629442 0.496013 0.535204 0.026 Uiso 1 1 calc R . . . .
C006 C 0.92229(12) 0.78705(18) 0.35557(19) 0.0231(5) Uani 1 1 d . . . . .
H006 H 0.940394 0.845595 0.384569 0.028 Uiso 1 1 calc R . . . .
N007 N 0.69831(10) 0.30143(15) 0.54464(15) 0.0183(4) Uani 1 1 d . . . . .
C008 C 0.76650(13) 0.63720(18) 0.66058(19) 0.0221(5) Uani 1 1 d . . . . .
H008 H 0.804146 0.634324 0.717909 0.027 Uiso 1 1 calc R . . . .
C009 C 0.83866(12) 0.35886(19) 0.49166(18) 0.0217(5) Uani 1 1 d . . . . .
H00A H 0.826584 0.408854 0.441439 0.026 Uiso 1 1 calc R . . . .
H00B H 0.863853 0.309269 0.471013 0.026 Uiso 1 1 calc R . . . .
C00A C 0.88438(12) 0.41875(17) 0.29246(17) 0.0172(4) Uani 1 1 d . . . . .
C00B C 0.93662(12) 0.43630(18) 0.37141(18) 0.0189(5) Uani 1 1 d . . . . .
H00J H 0.945652 0.500876 0.392571 0.023 Uiso 1 1 calc R . . . .
C00C C 0.90637(12) 0.66869(17) 0.23034(18) 0.0190(5) Uani 1 1 d . . . . .
H00K H 0.913792 0.648928 0.172612 0.023 Uiso 1 1 calc R . . . .
C00D C 0.87320(13) 0.32103(18) 0.26713(19) 0.0218(5) Uani 1 1 d . . . . .
H00L H 0.838786 0.305221 0.213485 0.026 Uiso 1 1 calc R . . . .
C00E C 0.58499(13) 0.3147(2) 0.5118(2) 0.0254(5) Uani 1 1 d . . . . .
C00F C 0.76930(13) 0.21750(18) 0.50155(18) 0.0215(5) Uani 1 1 d . . . . .
H00F H 0.792907 0.166934 0.485023 0.026 Uiso 1 1 calc R . . . .
C00G C 0.65404(12) 0.34413(18) 0.67279(18) 0.0203(5) Uani 1 1 d . . . . .
C00H C 0.95176(12) 0.4551(2) 0.70085(18) 0.0221(5) Uani 1 1 d . . . . .
H00H H 0.991388 0.463391 0.747070 0.026 Uiso 1 1 calc R . . . .
C00I C 0.86926(12) 0.61025(17) 0.26952(17) 0.0180(5) Uani 1 1 d . . . . .
C00J C 0.64461(12) 0.32014(17) 0.57740(18) 0.0189(5) Uani 1 1 d . . . . .
C00K C 0.74028(11) 0.36828(17) 0.53324(17) 0.0167(4) Uani 1 1 d . . . . .
C00L C 0.93303(12) 0.75492(18) 0.27241(19) 0.0224(5) Uani 1 1 d . . . . .
H00O H 0.958656 0.791711 0.243855 0.027 Uiso 1 1 calc R . . . .
C00M C 0.89697(12) 0.50690(18) 0.69298(18) 0.0197(5) Uani 1 1 d . . . . .
H00M H 0.893388 0.558145 0.734016 0.024 Uiso 1 1 calc R . . . .
C00N C 0.67947(12) 0.56219(19) 0.45716(19) 0.0226(5) Uani 1 1 d . . . . .
H00N H 0.661767 0.512954 0.406659 0.027 Uiso 1 1 calc R . . . .
C00O C 0.71836(13) 0.3525(2) 0.74239(18) 0.0250(5) Uani 1 1 d . . . . .
H00C H 0.744993 0.300334 0.731221 0.038 Uiso 1 1 calc GR . . . .
H00D H 0.715323 0.347922 0.807507 0.038 Uiso 1 1 calc GR . . . .
H00E H 0.736753 0.414839 0.733854 0.038 Uiso 1 1 calc GR . . . .
C00P C 0.64783(13) 0.63557(19) 0.5989(2) 0.0254(5) Uani 1 1 d . . . . .
H00G H 0.611468 0.621130 0.622353 0.030 Uiso 1 1 calc R . . . .
H00I H 0.637917 0.694328 0.558942 0.030 Uiso 1 1 calc R . . . .
C00Q C 0.97597(12) 0.3628(2) 0.42029(19) 0.0228(5) Uani 1 1 d . . . . .
H00Q H 1.011736 0.378140 0.471983 0.027 Uiso 1 1 calc R . . . .
C00R C 0.71595(13) 0.20882(18) 0.52594(18) 0.0224(5) Uani 1 1 d . . . . .
H00R H 0.694361 0.150596 0.529726 0.027 Uiso 1 1 calc R . . . .
C00S C 0.96285(13) 0.2675(2) 0.3934(2) 0.0261(6) Uani 1 1 d . . . . .
H00S H 0.989270 0.217108 0.426437 0.031 Uiso 1 1 calc R . . . .
C00T C 0.53395(14) 0.3357(2) 0.5442(2) 0.0331(7) Uani 1 1 d . . . . .
H00T H 0.492972 0.333403 0.500534 0.040 Uiso 1 1 calc R . . . .
C00U C 0.85887(12) 0.64562(18) 0.35355(18) 0.0214(5) Uani 1 1 d . . . . .
H00U H 0.833367 0.609057 0.382495 0.026 Uiso 1 1 calc R . . . .
C00V C 0.93638(12) 0.38951(19) 0.62770(18) 0.0216(5) Uani 1 1 d . . . . .
H00V H 0.963843 0.343608 0.613122 0.026 Uiso 1 1 calc R . . . .
C00W C 0.76751(12) 0.49749(18) 0.22306(17) 0.0204(5) Uani 1 1 d . . . . .
C00X C 0.78016(13) 0.66525(18) 0.5773(2) 0.0238(5) Uani 1 1 d . . . . .
H00X H 0.825672 0.678062 0.586221 0.029 Uiso 1 1 calc R . . . .
C00Y C 0.88441(13) 0.73190(19) 0.39591(19) 0.0228(5) Uani 1 1 d . . . . .
H00Y H 0.876023 0.753255 0.452452 0.027 Uiso 1 1 calc R . . . .
C00Z C 0.90111(13) 0.4483(2) 0.10131(19) 0.0253(5) Uani 1 1 d . . . . .
H00Z H 0.932492 0.421761 0.153806 0.030 Uiso 1 1 calc R . . . .
C010 C 0.86431(17) 0.4792(2) -0.0673(2) 0.0342(7) Uani 1 1 d . . . . .
H010 H 0.869291 0.474616 -0.129236 0.041 Uiso 1 1 calc R . . . .
C011 C 0.91030(14) 0.24675(19) 0.3172(2) 0.0262(6) Uani 1 1 d . . . . .
H011 H 0.899798 0.181643 0.299368 0.031 Uiso 1 1 calc R . . . .
C012 C 0.63652(14) 0.4919(3) 0.2040(2) 0.0351(7) Uani 1 1 d . . . . .
H012 H 0.592760 0.489617 0.196596 0.042 Uiso 1 1 calc R . . . .
C013 C 0.73871(13) 0.4169(2) 0.24998(18) 0.0242(5) Uani 1 1 d . . . . .
H013 H 0.763910 0.362585 0.276029 0.029 Uiso 1 1 calc R . . . .
C014 C 0.84876(12) 0.49222(17) 0.11814(17) 0.0197(5) Uani 1 1 d . . . . .
C015 C 0.48477(17) 0.3842(4) 0.6720(3) 0.0558(11) Uani 1 1 d . . . . .
H01A H 0.470131 0.449375 0.650940 0.084 Uiso 1 1 calc GR . . . .
H01B H 0.496669 0.381063 0.741722 0.084 Uiso 1 1 calc GR . . . .
H01C H 0.451071 0.337793 0.645060 0.084 Uiso 1 1 calc GR . . . .
C016 C 0.66336(14) 0.5735(2) 0.1790(2) 0.0330(7) Uani 1 1 d . . . . .
H016 H 0.638020 0.628227 0.154985 0.040 Uiso 1 1 calc R . . . .
C017 C 0.57605(15) 0.2912(3) 0.4085(2) 0.0360(7) Uani 1 1 d . . . . .
H01D H 0.602008 0.334464 0.383010 0.054 Uiso 1 1 calc GR . . . .
H01E H 0.531823 0.299744 0.372392 0.054 Uiso 1 1 calc GR . . . .
H01F H 0.588514 0.224273 0.402776 0.054 Uiso 1 1 calc GR . . . .
C018 C 0.67451(14) 0.4131(2) 0.2400(2) 0.0302(6) Uani 1 1 d . . . . .
H018 H 0.656777 0.356573 0.258026 0.036 Uiso 1 1 calc R . . . .
C019 C 0.73637(14) 0.7221(2) 0.4969(2) 0.0276(6) Uani 1 1 d . . . . .
H01G H 0.761318 0.765879 0.468941 0.033 Uiso 1 1 calc R . . . .
H01H H 0.708347 0.762218 0.522650 0.033 Uiso 1 1 calc R . . . .
C01A C 0.90911(15) 0.4418(2) 0.0105(2) 0.0323(6) Uani 1 1 d . . . . .
H01N H 0.945458 0.411622 0.002451 0.039 Uiso 1 1 calc R . . . .
C01B C 0.70584(14) 0.6542(2) 0.68387(19) 0.0259(6) Uani 1 1 d . . . . .
H01I H 0.704826 0.721659 0.705382 0.031 Uiso 1 1 calc R . . . .
H01J H 0.704329 0.611376 0.737129 0.031 Uiso 1 1 calc R . . . .
O01C O 0.60825(16) 0.4657(3) 0.9157(2) 0.0708(9) Uani 1 1 d . . . . .
C01D C 0.80466(15) 0.5291(2) 0.03697(19) 0.0290(6) Uani 1 1 d . . . . .
H01O H 0.768037 0.559268 0.044031 0.035 Uiso 1 1 calc R . . . .
C01E C 0.72720(13) 0.5762(2) 0.18874(19) 0.0258(5) Uani 1 1 d . . . . .
H01P H 0.744471 0.633534 0.171514 0.031 Uiso 1 1 calc R . . . .
C01F C 0.54099(14) 0.3600(2) 0.6385(2) 0.0348(7) Uani 1 1 d . . . . .
C01G C 0.60093(14) 0.3635(2) 0.7016(2) 0.0277(6) Uani 1 1 d . . . . .
H01K H 0.606008 0.379677 0.766285 0.033 Uiso 1 1 calc R . . . .
B01H B 0.84182(13) 0.50431(19) 0.22686(19) 0.0175(5) Uani 1 1 d . . . . .
C01I C 0.69660(14) 0.6558(2) 0.4190(2) 0.0279(6) Uani 1 1 d . . . . .
H01L H 0.657628 0.690087 0.384289 0.033 Uiso 1 1 calc R . . . .
H01M H 0.720100 0.641563 0.372824 0.033 Uiso 1 1 calc R . . . .
C01J C 0.81231(18) 0.5232(2) -0.0537(2) 0.0348(7) Uani 1 1 d . . . . .
H01Q H 0.781349 0.549902 -0.106663 0.042 Uiso 1 1 calc R . . . .
C01K C 0.5536(2) 0.4947(4) 0.9371(4) 0.0785(16) Uani 1 1 d . . . . .
H01R H 0.528042 0.457231 0.965224 0.094 Uiso 1 1 calc R . . . .
C01L C 0.5442(3) 0.5998(5) 0.9053(7) 0.139(4) Uani 1 1 d . . . . .
H01S H 0.499409 0.613756 0.873584 0.166 Uiso 1 1 calc R . . . .
H01T H 0.559777 0.644034 0.960135 0.166 Uiso 1 1 calc R . . . .
C01M C 0.6347(3) 0.5479(4) 0.8830(6) 0.103(2) Uani 1 1 d . . . . .
H01U H 0.677854 0.559682 0.890417 0.124 Uiso 1 1 calc R . . . .
C01N C 0.5825(4) 0.6093(5) 0.8365(8) 0.139(3) Uani 1 1 d . . . . .
H01V H 0.574551 0.645220 0.779047 0.167 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir01 N002 2.079(2) . ?
Ir01 C005 2.148(2) . ?
Ir01 C008 2.175(2) . ?
Ir01 C00K 2.051(2) . ?
Ir01 C00N 2.107(2) . ?
Ir01 C00X 2.203(3) . ?
N002 N003 1.363(3) . ?
N002 C00M 1.343(3) . ?
N003 C009 1.450(3) . ?
N003 C00V 1.343(3) . ?
N004 C009 1.450(3) . ?
N004 C00F 1.386(3) . ?
N004 C00K 1.356(3) . ?
C005 H005 1.0000 . ?
C005 C00N 1.412(4) . ?
C005 C00P 1.523(4) . ?
C006 H006 0.9500 . ?
C006 C00L 1.385(4) . ?
C006 C00Y 1.393(4) . ?
N007 C00J 1.439(3) . ?
N007 C00K 1.362(3) . ?
N007 C00R 1.394(3) . ?
C008 H008 1.0000 . ?
C008 C00X 1.399(4) . ?
C008 C01B 1.507(4) . ?
C009 H00A 0.9900 . ?
C009 H00B 0.9900 . ?
C00A C00B 1.403(3) . ?
C00A C00D 1.408(3) . ?
C00A B01H 1.643(4) . ?
C00B H00J 0.9500 . ?
C00B C00Q 1.398(3) . ?
C00C H00K 0.9500 . ?
C00C C00I 1.397(3) . ?
C00C C00L 1.396(3) . ?
C00D H00L 0.9500 . ?
C00D C011 1.389(4) . ?
C00E C00J 1.396(4) . ?
C00E C00T 1.386(4) . ?
C00E C017 1.506(4) . ?
C00F H00F 0.9500 . ?
C00F C00R 1.344(4) . ?
C00G C00J 1.394(4) . ?
C00G C00O 1.501(4) . ?
C00G C01G 1.395(4) . ?
C00H H00H 0.9500 . ?
C00H C00M 1.392(4) . ?
C00H C00V 1.372(4) . ?
C00I C00U 1.408(3) . ?
C00I B01H 1.643(4) . ?
C00L H00O 0.9500 . ?
C00M H00M 0.9500 . ?
C00N H00N 1.0000 . ?
C00N C01I 1.508(4) . ?
C00O H00C 0.9800 . ?
C00O H00D 0.9800 . ?
C00O H00E 0.9800 . ?
C00P H00G 0.9900 . ?
C00P H00I 0.9900 . ?
C00P C01B 1.533(4) . ?
C00Q H00Q 0.9500 . ?
C00Q C00S 1.386(4) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00S C011 1.392(4) . ?
C00T H00T 0.9500 . ?
C00T C01F 1.389(5) . ?
C00U H00U 0.9500 . ?
C00U C00Y 1.391(4) . ?
C00V H00V 0.9500 . ?
C00W C013 1.402(4) . ?
C00W C01E 1.409(4) . ?
C00W B01H 1.644(4) . ?
C00X H00X 1.0000 . ?
C00X C019 1.514(4) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C00Z C014 1.401(4) . ?
C00Z C01A 1.398(4) . ?
C010 H010 0.9500 . ?
C010 C01A 1.379(5) . ?
C010 C01J 1.375(5) . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C012 C016 1.379(5) . ?
C012 C018 1.389(5) . ?
C013 H013 0.9500 . ?
C013 C018 1.396(4) . ?
C014 C01D 1.400(4) . ?
C014 B01H 1.656(4) . ?
C015 H01A 0.9800 . ?
C015 H01B 0.9800 . ?
C015 H01C 0.9800 . ?
C015 C01F 1.512(4) . ?
C016 H016 0.9500 . ?
C016 C01E 1.388(4) . ?
C017 H01D 0.9800 . ?
C017 H01E 0.9800 . ?
C017 H01F 0.9800 . ?
C018 H018 0.9500 . ?
C019 H01G 0.9900 . ?
C019 H01H 0.9900 . ?
C019 C01I 1.532(4) . ?
C01A H01N 0.9500 . ?
C01B H01I 0.9900 . ?
C01B H01J 0.9900 . ?
O01C C01K 1.404(6) . ?
O01C C01M 1.430(7) . ?
C01D H01O 0.9500 . ?
C01D C01J 1.393(4) . ?
C01E H01P 0.9500 . ?
C01F C01G 1.386(4) . ?
C01G H01K 0.9500 . ?
C01I H01L 0.9900 . ?
C01I H01M 0.9900 . ?
C01J H01Q 0.9500 . ?
C01K H01R 0.9500 . ?
C01K C01L 1.526(9) . ?
C01L H01S 0.9900 . ?
C01L H01T 0.9900 . ?
C01L C01N 1.508(12) . ?
C01M H01U 0.9500 . ?
C01M C01N 1.442(10) . ?
C01N H01V 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
N002 Ir01 C005 171.55(9) . . ?
N002 Ir01 C008 93.24(9) . . ?
N002 Ir01 C00N 149.13(10) . . ?
N002 Ir01 C00X 90.35(9) . . ?
C005 Ir01 C008 80.95(10) . . ?
C005 Ir01 C00X 88.69(10) . . ?
C008 Ir01 C00X 37.26(10) . . ?
C00K Ir01 N002 86.00(9) . . ?
C00K Ir01 C005 96.83(10) . . ?
C00K Ir01 C008 156.21(10) . . ?
C00K Ir01 C00N 95.19(10) . . ?
C00K Ir01 C00X 166.18(10) . . ?
C00N Ir01 C005 38.76(10) . . ?
C00N Ir01 C008 97.48(10) . . ?
C00N Ir01 C00X 81.19(10) . . ?
N003 N002 Ir01 122.32(16) . . ?
C00M N002 Ir01 132.55(17) . . ?
C00M N002 N003 105.1(2) . . ?
N002 N003 C009 119.1(2) . . ?
C00V N003 N002 111.2(2) . . ?
C00V N003 C009 129.2(2) . . ?
C00F N004 C009 126.1(2) . . ?
C00K N004 C009 121.4(2) . . ?
C00K N004 C00F 112.3(2) . . ?
Ir01 C005 H005 114.1 . . ?
C00N C005 Ir01 69.08(14) . . ?
C00N C005 H005 114.1 . . ?
C00N C005 C00P 124.0(2) . . ?
C00P C005 Ir01 113.55(17) . . ?
C00P C005 H005 114.1 . . ?
C00L C006 H006 120.6 . . ?
C00L C006 C00Y 118.7(2) . . ?
C00Y C006 H006 120.6 . . ?
C00K N007 C00J 126.0(2) . . ?
C00K N007 C00R 111.1(2) . . ?
C00R N007 C00J 122.8(2) . . ?
Ir01 C008 H008 113.7 . . ?
C00X C008 Ir01 72.44(15) . . ?
C00X C008 H008 113.7 . . ?
C00X C008 C01B 126.5(2) . . ?
C01B C008 Ir01 108.61(17) . . ?
C01B C008 H008 113.7 . . ?
N003 C009 H00A 109.8 . . ?
N003 C009 H00B 109.8 . . ?
N004 C009 N003 109.2(2) . . ?
N004 C009 H00A 109.8 . . ?
N004 C009 H00B 109.8 . . ?
H00A C009 H00B 108.3 . . ?
C00B C00A C00D 115.2(2) . . ?
C00B C00A B01H 123.8(2) . . ?
C00D C00A B01H 120.9(2) . . ?
C00A C00B H00J 118.6 . . ?
C00Q C00B C00A 122.8(2) . . ?
C00Q C00B H00J 118.6 . . ?
C00I C00C H00K 118.6 . . ?
C00L C00C H00K 118.6 . . ?
C00L C00C C00I 122.8(2) . . ?
C00A C00D H00L 118.6 . . ?
C011 C00D C00A 122.8(3) . . ?
C011 C00D H00L 118.6 . . ?
C00J C00E C017 121.6(3) . . ?
C00T C00E C00J 117.6(3) . . ?
C00T C00E C017 120.7(3) . . ?
N004 C00F H00F 127.0 . . ?
C00R C00F N004 106.0(2) . . ?
C00R C00F H00F 127.0 . . ?
C00J C00G C00O 122.3(2) . . ?
C00J C00G C01G 117.3(2) . . ?
C01G C00G C00O 120.3(2) . . ?
C00M C00H H00H 127.3 . . ?
C00V C00H H00H 127.3 . . ?
C00V C00H C00M 105.4(2) . . ?
C00C C00I C00U 115.3(2) . . ?
C00C C00I B01H 124.1(2) . . ?
C00U C00I B01H 120.4(2) . . ?
C00E C00J N007 118.5(2) . . ?
C00G C00J N007 118.9(2) . . ?
C00G C00J C00E 122.6(2) . . ?
N004 C00K Ir01 121.60(17) . . ?
N004 C00K N007 103.5(2) . . ?
N007 C00K Ir01 133.90(18) . . ?
C006 C00L C00C 120.3(2) . . ?
C006 C00L H00O 119.9 . . ?
C00C C00L H00O 119.9 . . ?
N002 C00M C00H 110.8(2) . . ?
N002 C00M H00M 124.6 . . ?
C00H C00M H00M 124.6 . . ?
Ir01 C00N H00N 113.6 . . ?
C005 C00N Ir01 72.16(15) . . ?
C005 C00N H00N 113.6 . . ?
C005 C00N C01I 125.9(2) . . ?
C01I C00N Ir01 110.28(18) . . ?
C01I C00N H00N 113.6 . . ?
C00G C00O H00C 109.5 . . ?
C00G C00O H00D 109.5 . . ?
C00G C00O H00E 109.5 . . ?
H00C C00O H00D 109.5 . . ?
H00C C00O H00E 109.5 . . ?
H00D C00O H00E 109.5 . . ?
C005 C00P H00G 109.4 . . ?
C005 C00P H00I 109.4 . . ?
C005 C00P C01B 111.2(2) . . ?
H00G C00P H00I 108.0 . . ?
C01B C00P H00G 109.4 . . ?
C01B C00P H00I 109.4 . . ?
C00B C00Q H00Q 120.0 . . ?
C00S C00Q C00B 120.1(3) . . ?
C00S C00Q H00Q 120.0 . . ?
N007 C00R H00R 126.5 . . ?
C00F C00R N007 107.0(2) . . ?
C00F C00R H00R 126.5 . . ?
C00Q C00S H00S 120.5 . . ?
C00Q C00S C011 118.9(2) . . ?
C011 C00S H00S 120.5 . . ?
C00E C00T H00T 119.0 . . ?
C00E C00T C01F 121.9(3) . . ?
C01F C00T H00T 119.0 . . ?
C00I C00U H00U 118.6 . . ?
C00Y C00U C00I 122.7(2) . . ?
C00Y C00U H00U 118.6 . . ?
N003 C00V C00H 107.6(2) . . ?
N003 C00V H00V 126.2 . . ?
C00H C00V H00V 126.2 . . ?
C013 C00W C01E 114.9(2) . . ?
C013 C00W B01H 125.2(2) . . ?
C01E C00W B01H 119.9(2) . . ?
Ir01 C00X H00X 114.0 . . ?
C008 C00X Ir01 70.30(15) . . ?
C008 C00X H00X 114.0 . . ?
C008 C00X C019 124.8(3) . . ?
C019 C00X Ir01 111.68(18) . . ?
C019 C00X H00X 114.0 . . ?
C006 C00Y H00Y 119.9 . . ?
C00U C00Y C006 120.1(2) . . ?
C00U C00Y H00Y 119.9 . . ?
C014 C00Z H00Z 118.6 . . ?
C01A C00Z H00Z 118.6 . . ?
C01A C00Z C014 122.8(3) . . ?
C01A C010 H010 120.5 . . ?
C01J C010 H010 120.5 . . ?
C01J C010 C01A 118.9(3) . . ?
C00D C011 C00S 120.2(3) . . ?
C00D C011 H011 119.9 . . ?
C00S C011 H011 119.9 . . ?
C016 C012 H012 120.5 . . ?
C016 C012 C018 118.9(3) . . ?
C018 C012 H012 120.5 . . ?
C00W C013 H013 118.7 . . ?
C018 C013 C00W 122.7(3) . . ?
C018 C013 H013 118.7 . . ?
C00Z C014 B01H 122.1(2) . . ?
C01D C014 C00Z 115.0(2) . . ?
C01D C014 B01H 122.8(2) . . ?
H01A C015 H01B 109.5 . . ?
H01A C015 H01C 109.5 . . ?
H01B C015 H01C 109.5 . . ?
C01F C015 H01A 109.5 . . ?
C01F C015 H01B 109.5 . . ?
C01F C015 H01C 109.5 . . ?
C012 C016 H016 119.8 . . ?
C012 C016 C01E 120.4(3) . . ?
C01E C016 H016 119.8 . . ?
C00E C017 H01D 109.5 . . ?
C00E C017 H01E 109.5 . . ?
C00E C017 H01F 109.5 . . ?
H01D C017 H01E 109.5 . . ?
H01D C017 H01F 109.5 . . ?
H01E C017 H01F 109.5 . . ?
C012 C018 C013 120.2(3) . . ?
C012 C018 H018 119.9 . . ?
C013 C018 H018 119.9 . . ?
C00X C019 H01G 109.3 . . ?
C00X C019 H01H 109.3 . . ?
C00X C019 C01I 111.7(2) . . ?
H01G C019 H01H 107.9 . . ?
C01I C019 H01G 109.3 . . ?
C01I C019 H01H 109.3 . . ?
C00Z C01A H01N 119.9 . . ?
C010 C01A C00Z 120.1(3) . . ?
C010 C01A H01N 119.9 . . ?
C008 C01B C00P 112.8(2) . . ?
C008 C01B H01I 109.0 . . ?
C008 C01B H01J 109.0 . . ?
C00P C01B H01I 109.0 . . ?
C00P C01B H01J 109.0 . . ?
H01I C01B H01J 107.8 . . ?
C01K O01C C01M 108.5(5) . . ?
C014 C01D H01O 118.7 . . ?
C01J C01D C014 122.7(3) . . ?
C01J C01D H01O 118.7 . . ?
C00W C01E H01P 118.5 . . ?
C016 C01E C00W 122.9(3) . . ?
C016 C01E H01P 118.5 . . ?
C00T C01F C015 121.1(3) . . ?
C01G C01F C00T 118.7(3) . . ?
C01G C01F C015 120.3(3) . . ?
C00G C01G H01K 119.0 . . ?
C01F C01G C00G 121.9(3) . . ?
C01F C01G H01K 119.0 . . ?
C00A B01H C00I 109.6(2) . . ?
C00A B01H C00W 112.4(2) . . ?
C00A B01H C014 106.89(19) . . ?
C00I B01H C00W 108.9(2) . . ?
C00I B01H C014 109.2(2) . . ?
C00W B01H C014 109.8(2) . . ?
C00N C01I C019 113.2(2) . . ?
C00N C01I H01L 108.9 . . ?
C00N C01I H01M 108.9 . . ?
C019 C01I H01L 108.9 . . ?
C019 C01I H01M 108.9 . . ?
H01L C01I H01M 107.8 . . ?
C010 C01J C01D 120.6(3) . . ?
C010 C01J H01Q 119.7 . . ?
C01D C01J H01Q 119.7 . . ?
O01C C01K H01R 127.6 . . ?
O01C C01K C01L 104.8(5) . . ?
C01L C01K H01R 127.6 . . ?
C01K C01L H01S 111.0 . . ?
C01K C01L H01T 111.0 . . ?
H01S C01L H01T 109.0 . . ?
C01N C01L C01K 103.6(5) . . ?
C01N C01L H01S 111.0 . . ?
C01N C01L H01T 111.0 . . ?
O01C C01M H01U 127.0 . . ?
O01C C01M C01N 106.0(5) . . ?
C01N C01M H01U 127.0 . . ?
C01L C01N H01V 130.2 . . ?
C01M C01N C01L 99.6(7) . . ?
C01M C01N H01V 130.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir01 N002 N003 C009 10.2(3) . . . . ?
Ir01 N002 N003 C00V -177.34(17) . . . . ?
Ir01 N002 C00M C00H 176.48(18) . . . . ?
Ir01 C005 C00N C01I -102.5(3) . . . . ?
Ir01 C005 C00P C01B -14.7(3) . . . . ?
Ir01 C008 C00X C019 103.3(3) . . . . ?
Ir01 C008 C01B C00P -39.1(3) . . . . ?
Ir01 C00N C01I C019 -38.6(3) . . . . ?
Ir01 C00X C019 C01I -13.2(3) . . . . ?
N002 N003 C009 N004 -61.6(3) . . . . ?
N002 N003 C00V C00H 0.5(3) . . . . ?
N003 N002 C00M C00H -0.3(3) . . . . ?
N004 C00F C00R N007 -0.3(3) . . . . ?
C005 C00N C01I C019 43.6(4) . . . . ?
C005 C00P C01B C008 35.9(3) . . . . ?
C008 C00X C019 C01I -93.7(3) . . . . ?
C009 N003 C00V C00H 172.0(2) . . . . ?
C009 N004 C00F C00R 175.1(2) . . . . ?
C009 N004 C00K Ir01 -5.5(3) . . . . ?
C009 N004 C00K N007 -175.8(2) . . . . ?
C00A C00B C00Q C00S -2.3(4) . . . . ?
C00A C00D C011 C00S -3.0(4) . . . . ?
C00B C00A C00D C011 1.0(4) . . . . ?
C00B C00A B01H C00I -1.1(3) . . . . ?
C00B C00A B01H C00W -122.3(2) . . . . ?
C00B C00A B01H C014 117.1(2) . . . . ?
C00B C00Q C00S C011 0.3(4) . . . . ?
C00C C00I C00U C00Y -1.0(4) . . . . ?
C00C C00I B01H C00A 102.0(3) . . . . ?
C00C C00I B01H C00W -134.7(2) . . . . ?
C00C C00I B01H C014 -14.8(3) . . . . ?
C00D C00A C00B C00Q 1.6(4) . . . . ?
C00D C00A B01H C00I -175.7(2) . . . . ?
C00D C00A B01H C00W 63.1(3) . . . . ?
C00D C00A B01H C014 -57.5(3) . . . . ?
C00E C00T C01F C015 179.0(3) . . . . ?
C00E C00T C01F C01G 0.3(5) . . . . ?
C00F N004 C009 N003 -113.6(3) . . . . ?
C00F N004 C00K Ir01 168.82(17) . . . . ?
C00F N004 C00K N007 -1.5(3) . . . . ?
C00I C00C C00L C006 -1.3(4) . . . . ?
C00I C00U C00Y C006 -0.3(4) . . . . ?
C00J N007 C00K Ir01 9.0(4) . . . . ?
C00J N007 C00K N004 177.5(2) . . . . ?
C00J N007 C00R C00F -177.0(2) . . . . ?
C00J C00E C00T C01F -0.9(5) . . . . ?
C00J C00G C01G C01F -0.4(4) . . . . ?
C00K N004 C009 N003 59.9(3) . . . . ?
C00K N004 C00F C00R 1.1(3) . . . . ?
C00K N007 C00J C00E 108.1(3) . . . . ?
C00K N007 C00J C00G -71.1(3) . . . . ?
C00K N007 C00R C00F -0.6(3) . . . . ?
C00L C006 C00Y C00U 0.9(4) . . . . ?
C00L C00C C00I C00U 1.8(4) . . . . ?
C00L C00C C00I B01H -174.9(2) . . . . ?
C00M N002 N003 C009 -172.6(2) . . . . ?
C00M N002 N003 C00V -0.1(3) . . . . ?
C00M C00H C00V N003 -0.7(3) . . . . ?
C00N C005 C00P C01B -94.5(3) . . . . ?
C00O C00G C00J N007 0.9(4) . . . . ?
C00O C00G C00J C00E -178.3(2) . . . . ?
C00O C00G C01G C01F 177.6(3) . . . . ?
C00P C005 C00N Ir01 105.0(2) . . . . ?
C00P C005 C00N C01I 2.5(4) . . . . ?
C00Q C00S C011 C00D 2.3(4) . . . . ?
C00R N007 C00J C00E -76.1(3) . . . . ?
C00R N007 C00J C00G 104.7(3) . . . . ?
C00R N007 C00K Ir01 -167.2(2) . . . . ?
C00R N007 C00K N004 1.3(3) . . . . ?
C00T C00E C00J N007 -178.2(2) . . . . ?
C00T C00E C00J C00G 1.0(4) . . . . ?
C00T C01F C01G C00G 0.4(5) . . . . ?
C00U C00I B01H C00A -74.5(3) . . . . ?
C00U C00I B01H C00W 48.8(3) . . . . ?
C00U C00I B01H C014 168.7(2) . . . . ?
C00V N003 C009 N004 127.5(3) . . . . ?
C00V C00H C00M N002 0.6(3) . . . . ?
C00W C013 C018 C012 -1.3(4) . . . . ?
C00X C008 C01B C00P 42.4(4) . . . . ?
C00X C019 C01I C00N 34.0(3) . . . . ?
C00Y C006 C00L C00C -0.2(4) . . . . ?
C00Z C014 C01D C01J -0.4(4) . . . . ?
C00Z C014 B01H C00A -25.2(3) . . . . ?
C00Z C014 B01H C00I 93.2(3) . . . . ?
C00Z C014 B01H C00W -147.5(2) . . . . ?
C012 C016 C01E C00W 0.6(4) . . . . ?
C013 C00W C01E C016 -2.1(4) . . . . ?
C013 C00W B01H C00A -15.7(3) . . . . ?
C013 C00W B01H C00I -137.4(2) . . . . ?
C013 C00W B01H C014 103.2(3) . . . . ?
C014 C00Z C01A C010 -0.3(4) . . . . ?
C014 C01D C01J C010 0.7(5) . . . . ?
C015 C01F C01G C00G -178.3(3) . . . . ?
C016 C012 C018 C013 -0.5(4) . . . . ?
C017 C00E C00J N007 -0.8(4) . . . . ?
C017 C00E C00J C00G 178.3(3) . . . . ?
C017 C00E C00T C01F -178.3(3) . . . . ?
C018 C012 C016 C01E 0.8(4) . . . . ?
C01A C00Z C014 C01D 0.2(4) . . . . ?
C01A C00Z C014 B01H -176.7(2) . . . . ?
C01A C010 C01J C01D -0.7(5) . . . . ?
C01B C008 C00X Ir01 -100.5(3) . . . . ?
C01B C008 C00X C019 2.7(4) . . . . ?
O01C C01K C01L C01N 19.8(7) . . . . ?
O01C C01M C01N C01L 41.4(7) . . . . ?
C01D C014 B01H C00A 158.0(2) . . . . ?
C01D C014 B01H C00I -83.5(3) . . . . ?
C01D C014 B01H C00W 35.8(3) . . . . ?
C01E C00W C013 C018 2.5(4) . . . . ?
C01E C00W B01H C00A 165.7(2) . . . . ?
C01E C00W B01H C00I 44.0(3) . . . . ?
C01E C00W B01H C014 -75.4(3) . . . . ?
C01G C00G C00J N007 178.8(2) . . . . ?
C01G C00G C00J C00E -0.3(4) . . . . ?
B01H C00A C00B C00Q -173.3(2) . . . . ?
B01H C00A C00D C011 176.1(2) . . . . ?
B01H C00I C00U C00Y 175.8(2) . . . . ?
B01H C00W C013 C018 -176.2(2) . . . . ?
B01H C00W C01E C016 176.6(2) . . . . ?
B01H C014 C01D C01J 176.5(3) . . . . ?
C01J C010 C01A C00Z 0.5(5) . . . . ?
C01K O01C C01M C01N -30.8(7) . . . . ?
C01K C01L C01N C01M -36.8(7) . . . . ?
C01M O01C C01K C01L 5.7(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/pentane'
