# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

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

data_1234_sq
_database_code_depnum_ccdc_archive 'CCDC 2052164'
loop_
_audit_author_name
_audit_author_address
zhujinjun 'nanjing university'
_audit_update_record             
;
2020-12-23 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;
_audit_creation_date             2020-12-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        nik-py-down
_chemical_formula_moiety         'C55 H43 Ir N6 O2'
_chemical_formula_sum            'C55 H43 Ir N6 O2'
_chemical_formula_weight         1012.15
_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 0.0148 0.0070 '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 -5.4392 5.4712 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.1656(11)
_cell_length_b                   17.0198(13)
_cell_length_c                   19.2841(15)
_cell_angle_alpha                90
_cell_angle_beta                 103.456(2)
_cell_angle_gamma                90
_cell_volume                     4840.9(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9844
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      53.92
_cell_measurement_theta_min      3.05
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.940
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5721
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1314 before and 0.0694 after correction.
The Ratio of minimum to maximum transmission is 0.7622.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33828
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.916
_diffrn_reflns_theta_min         3.050
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.0
_diffrn_source_power             0.13942
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7982
_reflns_number_total             8828
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         8828
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0258
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0328P)²+3.2429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0684
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C3 \\sim C6 \\sim C5 \\sim C7 \\sim C4 \\sim C8: within 2.8A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2.8A
3. Others
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=Sof(H8C)=1-FVAR(1)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C5)=
 Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00L(H00L), C00P(H00P), C00Q(H00Q), C00S(H00S), C00U(H00U),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C011(H011), C012(H012), C016(H016),
 C017(H017), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01E(H01E),
 C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I), C01K(H01K), C01L(H01L),
 C01M(H01M)
4.b Idealised Me refined as rotating group:
 C01O(H01D,H01J,H01N), C01P(H01O,H01P,H01Q), C01Q(H01R,H01S,H01T), C3(H3A,H3B,
 H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C6(H6A,H6B,H6C),
 C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.39206(2) 0.62732(2) 0.68115(2) 0.02820(5) Uani 1 1 d . . . . .
O002 O 0.38666(12) 0.71051(12) 0.59902(10) 0.0365(4) Uani 1 1 d . . . . .
O003 O 0.51077(12) 0.68616(11) 0.73937(10) 0.0352(4) Uani 1 1 d . . . . .
N004 N 0.48460(14) 0.56010(13) 0.64809(11) 0.0322(5) Uani 1 1 d . . . . .
N005 N 0.30536(14) 0.70359(13) 0.71115(11) 0.0306(5) Uani 1 1 d . . . . .
N006 N 0.37898(16) 0.47018(14) 0.92392(12) 0.0367(5) Uani 1 1 d . . . . .
N007 N 0.15901(16) 0.46505(15) 0.47765(13) 0.0410(6) Uani 1 1 d . . . . .
N008 N 0.25094(18) 0.52932(16) 0.95842(13) 0.0451(6) Uani 1 1 d . . . . .
C009 C 0.49285(17) 0.49882(16) 0.75945(14) 0.0316(6) Uani 1 1 d . . . . .
C00A C 0.27636(17) 0.58842(16) 0.61961(14) 0.0307(6) Uani 1 1 d . . . . .
C00B C 0.22267(17) 0.70929(16) 0.66373(14) 0.0320(6) Uani 1 1 d . . . . .
C00C C 0.41206(17) 0.54558(16) 0.75789(14) 0.0308(6) Uani 1 1 d . . . . .
C00D C 0.20584(18) 0.64857(17) 0.60899(15) 0.0330(6) Uani 1 1 d . . . . .
C00E C 0.25471(17) 0.52223(16) 0.57531(14) 0.0322(6) Uani 1 1 d . . . . .
C00F C 0.37028(17) 0.53049(16) 0.81474(14) 0.0307(6) Uani 1 1 d . . . . .
N00G N 0.04184(17) 0.43480(17) 0.37318(14) 0.0494(7) Uani 1 1 d . . . . .
C00H C 0.29399(18) 0.55618(16) 0.84469(14) 0.0318(6) Uani 1 1 d . . . . .
C00I C 0.21892(18) 0.60394(17) 0.82316(16) 0.0372(6) Uani 1 1 d . . . . .
H00I H 0.207009 0.629236 0.778021 0.045 Uiso 1 1 calc R U . . .
C00J C 0.53164(17) 0.50927(17) 0.69746(14) 0.0338(6) Uani 1 1 d . . . . .
C00K C 0.30358(19) 0.51911(17) 0.91317(15) 0.0360(6) Uani 1 1 d . . . . .
C00L C 0.32587(18) 0.75180(16) 0.76780(14) 0.0339(6) Uani 1 1 d . . . . .
H00L H 0.383883 0.747423 0.799470 0.041 Uiso 1 1 calc R U . . .
C00M C 0.49317(18) 0.43482(16) 0.87063(14) 0.0342(6) Uani 1 1 d . . . . .
C00N C 0.41517(18) 0.47800(17) 0.86566(14) 0.0343(6) Uani 1 1 d . . . . .
C00O C 0.50619(19) 0.39446(17) 0.93978(15) 0.0369(6) Uani 1 1 d . . . . .
C00P C 0.12635(19) 0.64927(18) 0.55426(15) 0.0387(7) Uani 1 1 d . . . . .
H00P H 0.084236 0.691317 0.550090 0.046 Uiso 1 1 calc R U . . .
C00Q C 0.53315(18) 0.44555(17) 0.81380(14) 0.0352(6) Uani 1 1 d . . . . .
H00Q H 0.586620 0.417686 0.811341 0.042 Uiso 1 1 calc R U . . .
C00R C 0.28833(17) 0.44352(16) 0.56323(14) 0.0317(6) Uani 1 1 d . . . . .
C00S C 0.16183(19) 0.76662(18) 0.67504(16) 0.0402(7) Uani 1 1 d . . . . .
H00S H 0.105090 0.772276 0.641892 0.048 Uiso 1 1 calc R U . . .
C00T C 0.22788(18) 0.40967(17) 0.50237(15) 0.0364(6) Uani 1 1 d . . . . .
C00U C 0.36031(18) 0.39723(17) 0.59914(15) 0.0345(6) Uani 1 1 d . . . . .
H00U H 0.401377 0.416730 0.640473 0.041 Uiso 1 1 calc R U . . .
C00V C 0.43922(19) 0.76856(19) 0.59991(17) 0.0421(7) Uani 1 1 d . . . . .
C00W C 0.26665(19) 0.80696(18) 0.78177(15) 0.0398(7) Uani 1 1 d . . . . .
H00W H 0.282228 0.838868 0.823243 0.048 Uiso 1 1 calc R U . . .
C00X C 0.51012(19) 0.57189(18) 0.58643(15) 0.0388(6) Uani 1 1 d . . . . .
H00X H 0.476083 0.607093 0.552200 0.047 Uiso 1 1 calc R U . . .
C00Y C 0.1831(2) 0.81520(18) 0.73380(16) 0.0427(7) Uani 1 1 d . . . . .
H00Y H 0.141178 0.853862 0.741442 0.051 Uiso 1 1 calc R U . . .
C00Z C 0.17557(19) 0.52846(17) 0.52232(16) 0.0394(7) Uani 1 1 d . . . . .
C010 C 0.43551(19) 0.41821(17) 0.97165(15) 0.0383(6) Uani 1 1 d . . . . .
C011 C 0.4293(2) 0.3929(2) 1.03835(16) 0.0451(7) Uani 1 1 d . . . . .
H011 H 0.381620 0.409779 1.059231 0.054 Uiso 1 1 calc R U . . .
C012 C 0.3714(2) 0.32260(18) 0.57408(17) 0.0462(7) Uani 1 1 d . . . . .
H012 H 0.420464 0.291038 0.598711 0.055 Uiso 1 1 calc R U . . .
C014 C 0.07887(19) 0.48101(18) 0.42690(15) 0.0409(7) Uani 1 1 d . . . . .
C015 C 0.11081(19) 0.58673(18) 0.50623(16) 0.0405(7) Uani 1 1 d . . . . .
C016 C 0.5711(2) 0.34156(18) 0.97528(16) 0.0437(7) Uani 1 1 d . . . . .
H016 H 0.618189 0.323406 0.954343 0.052 Uiso 1 1 calc R U . . .
C017 C -0.0337(2) 0.5817(2) 0.39894(18) 0.0519(8) Uani 1 1 d . . . . .
H017 H -0.059956 0.630551 0.406845 0.062 Uiso 1 1 calc R U . . .
C018 C 0.0464(2) 0.55610(19) 0.44342(16) 0.0432(7) Uani 1 1 d . . . . .
C019 C 0.2390(2) 0.33619(18) 0.47666(17) 0.0430(7) Uani 1 1 d . . . . .
H019 H 0.198262 0.315974 0.435464 0.052 Uiso 1 1 calc R U . . .
C01A C 0.1612(2) 0.61426(19) 0.86876(19) 0.0477(8) Uani 1 1 d . . . . .
H01A H 0.108916 0.646427 0.854714 0.057 Uiso 1 1 calc R U . . .
C01B C 0.5647(2) 0.31601(19) 1.04288(17) 0.0506(8) Uani 1 1 d . . . . .
H01B H 0.608640 0.280323 1.068382 0.061 Uiso 1 1 calc R U . . .
C01C C 0.6077(2) 0.4709(2) 0.68462(17) 0.0466(8) Uani 1 1 d . . . . .
H01C H 0.641297 0.435909 0.719243 0.056 Uiso 1 1 calc R U . . .
C01E C 0.5172(2) 0.7836(2) 0.65250(19) 0.0552(9) Uani 1 1 d . . . . .
H01E H 0.551986 0.827783 0.644618 0.066 Uiso 1 1 calc R U . . .
C01F C 0.5839(2) 0.5345(2) 0.57168(17) 0.0500(8) Uani 1 1 d . . . . .
H01F H 0.600330 0.543306 0.527699 0.060 Uiso 1 1 calc R U . . .
C01G C 0.1800(2) 0.5776(2) 0.93487(18) 0.0503(8) Uani 1 1 d . . . . .
H01G H 0.140210 0.587168 0.965414 0.060 Uiso 1 1 calc R U . . .
C01H C 0.4959(2) 0.3415(2) 1.07343(17) 0.0518(8) Uani 1 1 d . . . . .
H01H H 0.494145 0.323339 1.119682 0.062 Uiso 1 1 calc R U . . .
C01I C 0.3122(2) 0.29273(19) 0.51341(18) 0.0516(8) Uani 1 1 d . . . . .
H01I H 0.322351 0.241631 0.496998 0.062 Uiso 1 1 calc R U . . .
C01J C 0.4105(2) 0.8217(2) 0.53467(19) 0.0559(9) Uani 1 1 d . . . . .
C01K C 0.6339(2) 0.4837(2) 0.62200(18) 0.0539(9) Uani 1 1 d . . . . .
H01K H 0.685908 0.457994 0.613263 0.065 Uiso 1 1 calc R U . . .
C01L C -0.0363(2) 0.4634(2) 0.33112(18) 0.0572(9) Uani 1 1 d . . . . .
H01L H -0.066169 0.432625 0.291507 0.069 Uiso 1 1 calc R U . . .
C01M C -0.0743(2) 0.5334(2) 0.34223(19) 0.0615(10) Uani 1 1 d . . . . .
H01M H -0.129348 0.549551 0.310847 0.074 Uiso 1 1 calc R U . . .
C01O C 0.3100(3) 0.8385(3) 0.5229(3) 0.0755(12) Uani 1 1 d . . . . .
H01D H 0.276364 0.788871 0.516916 0.113 Uiso 1 1 calc R U . . .
H01J H 0.290145 0.870753 0.480026 0.113 Uiso 1 1 calc R U . . .
H01N H 0.298592 0.866774 0.564233 0.113 Uiso 1 1 calc R U . . .
C01P C 0.4262(4) 0.7760(4) 0.4717(2) 0.119(2) Uani 1 1 d . . . . .
H01O H 0.488608 0.756144 0.482494 0.178 Uiso 1 1 calc R U . . .
H01P H 0.416461 0.810323 0.429852 0.178 Uiso 1 1 calc R U . . .
H01Q H 0.383863 0.731665 0.461910 0.178 Uiso 1 1 calc R U . . .
C01Q C 0.4605(3) 0.9019(3) 0.5433(3) 0.107(2) Uani 1 1 d . . . . .
H01R H 0.455022 0.926647 0.588059 0.160 Uiso 1 1 calc R U . . .
H01S H 0.433253 0.936208 0.503215 0.160 Uiso 1 1 calc R U . . .
H01T H 0.524644 0.893635 0.544210 0.160 Uiso 1 1 calc R U . . .
C1 C 0.55081(19) 0.74181(18) 0.71550(16) 0.0415(7) Uani 1 1 d . . . . .
C2 C 0.6438(2) 0.7635(2) 0.76276(19) 0.0547(9) Uani 1 1 d . . . . .
C3 C 0.7076(3) 0.8002(5) 0.7218(4) 0.090(2) Uani 0.743(7) 1 d . U P A 1
H3A H 0.767069 0.808676 0.754071 0.135 Uiso 0.743(7) 1 calc R U P A 1
H3B H 0.682836 0.850646 0.701721 0.135 Uiso 0.743(7) 1 calc R U P A 1
H3C H 0.714114 0.764944 0.683087 0.135 Uiso 0.743(7) 1 calc R U P A 1
C4 C 0.6889(4) 0.6894(5) 0.7988(4) 0.094(2) Uani 0.743(7) 1 d . U P A 1
H4A H 0.701034 0.653258 0.762547 0.141 Uiso 0.743(7) 1 calc R U P A 1
H4B H 0.648555 0.663917 0.824966 0.141 Uiso 0.743(7) 1 calc R U P A 1
H4C H 0.746063 0.703306 0.832021 0.141 Uiso 0.743(7) 1 calc R U P A 1
C5 C 0.6256(5) 0.8174(6) 0.8196(4) 0.108(3) Uani 0.743(7) 1 d . U P A 1
H5A H 0.682158 0.827017 0.855236 0.162 Uiso 0.743(7) 1 calc R U P A 1
H5B H 0.581274 0.793053 0.842662 0.162 Uiso 0.743(7) 1 calc R U P A 1
H5C H 0.601458 0.867420 0.797976 0.162 Uiso 0.743(7) 1 calc R U P A 1
C7 C 0.6549(12) 0.7378(15) 0.8402(10) 0.085(4) Uani 0.257(7) 1 d . U P A 2
H7A H 0.638923 0.682130 0.841686 0.128 Uiso 0.257(7) 1 calc R U P A 2
H7B H 0.614973 0.769281 0.862500 0.128 Uiso 0.257(7) 1 calc R U P A 2
H7C H 0.718035 0.745482 0.866127 0.128 Uiso 0.257(7) 1 calc R U P A 2
C6 C 0.6511(15) 0.8552(14) 0.7736(13) 0.105(5) Uani 0.257(7) 1 d . U P A 2
H6A H 0.695879 0.867056 0.817809 0.158 Uiso 0.257(7) 1 calc R U P A 2
H6B H 0.591912 0.876245 0.776468 0.158 Uiso 0.257(7) 1 calc R U P A 2
H6C H 0.669998 0.879210 0.733198 0.158 Uiso 0.257(7) 1 calc R U P A 2
C8 C 0.7075(12) 0.7244(17) 0.7285(13) 0.113(5) Uani 0.257(7) 1 d . U P A 2
H8A H 0.767702 0.723911 0.760948 0.169 Uiso 0.257(7) 1 calc R U P A 2
H8B H 0.710227 0.752630 0.684764 0.169 Uiso 0.257(7) 1 calc R U P A 2
H8C H 0.687410 0.670289 0.716658 0.169 Uiso 0.257(7) 1 calc R U P A 2


_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 O002 2.1117(18) . ?
Ir01 O003 2.1364(18) . ?
Ir01 N004 2.025(2) . ?
Ir01 N005 2.026(2) . ?
Ir01 C00A 1.989(3) . ?
Ir01 C00C 2.002(3) . ?
O002 C00V 1.267(3) . ?
O003 C1 1.268(3) . ?
N004 C00J 1.359(3) . ?
N004 C00X 1.349(3) . ?
N005 C00B 1.373(3) . ?
N005 C00L 1.344(3) . ?
N006 C00K 1.391(4) . ?
N006 C00N 1.367(3) . ?
N006 C010 1.413(4) . ?
N007 C00T 1.405(4) . ?
N007 C00Z 1.367(4) . ?
N007 C014 1.398(3) . ?
N008 C00K 1.324(4) . ?
N008 C01G 1.346(4) . ?
C009 C00C 1.455(4) . ?
C009 C00J 1.461(4) . ?
C009 C00Q 1.413(4) . ?
C00A C00D 1.460(4) . ?
C00A C00E 1.406(4) . ?
C00B C00D 1.457(4) . ?
C00B C00S 1.394(4) . ?
C00C C00F 1.412(4) . ?
C00D C00P 1.405(4) . ?
C00E C00R 1.471(4) . ?
C00E C00Z 1.387(4) . ?
C00F C00H 1.475(4) . ?
C00F C00N 1.384(4) . ?
N00G C014 1.318(4) . ?
N00G C01L 1.361(4) . ?
C00H C00I 1.382(4) . ?
C00H C00K 1.440(4) . ?
C00I H00I 0.9500 . ?
C00I C01A 1.388(4) . ?
C00J C01C 1.396(4) . ?
C00L H00L 0.9500 . ?
C00L C00W 1.369(4) . ?
C00M C00N 1.377(4) . ?
C00M C00O 1.472(4) . ?
C00M C00Q 1.383(4) . ?
C00O C010 1.413(4) . ?
C00O C016 1.391(4) . ?
C00P H00P 0.9500 . ?
C00P C015 1.395(4) . ?
C00Q H00Q 0.9500 . ?
C00R C00T 1.431(4) . ?
C00R C00U 1.393(4) . ?
C00S H00S 0.9500 . ?
C00S C00Y 1.379(4) . ?
C00T C019 1.370(4) . ?
C00U H00U 0.9500 . ?
C00U C012 1.383(4) . ?
C00V C01E 1.391(4) . ?
C00V C01J 1.528(4) . ?
C00W H00W 0.9500 . ?
C00W C00Y 1.391(4) . ?
C00X H00X 0.9500 . ?
C00X C01F 1.373(4) . ?
C00Y H00Y 0.9500 . ?
C00Z C015 1.379(4) . ?
C010 C011 1.381(4) . ?
C011 H011 0.9500 . ?
C011 C01H 1.387(5) . ?
C012 H012 0.9500 . ?
C012 C01I 1.394(4) . ?
C014 C018 1.432(4) . ?
C015 C018 1.464(4) . ?
C016 H016 0.9500 . ?
C016 C01B 1.399(4) . ?
C017 H017 0.9500 . ?
C017 C018 1.383(4) . ?
C017 C01M 1.392(5) . ?
C019 H019 0.9500 . ?
C019 C01I 1.385(4) . ?
C01A H01A 0.9500 . ?
C01A C01G 1.388(5) . ?
C01B H01B 0.9500 . ?
C01B C01H 1.382(5) . ?
C01C H01C 0.9500 . ?
C01C C01K 1.374(4) . ?
C01E H01E 0.9500 . ?
C01E C1 1.398(4) . ?
C01F H01F 0.9500 . ?
C01F C01K 1.387(5) . ?
C01G H01G 0.9500 . ?
C01H H01H 0.9500 . ?
C01I H01I 0.9500 . ?
C01J C01O 1.514(5) . ?
C01J C01P 1.507(6) . ?
C01J C01Q 1.552(6) . ?
C01K H01K 0.9500 . ?
C01L H01L 0.9500 . ?
C01L C01M 1.363(5) . ?
C01M H01M 0.9500 . ?
C01O H01D 0.9800 . ?
C01O H01J 0.9800 . ?
C01O H01N 0.9800 . ?
C01P H01O 0.9800 . ?
C01P H01P 0.9800 . ?
C01P H01Q 0.9800 . ?
C01Q H01R 0.9800 . ?
C01Q H01S 0.9800 . ?
C01Q H01T 0.9800 . ?
C1 C2 1.535(4) . ?
C2 C3 1.520(6) . ?
C2 C4 1.523(7) . ?
C2 C5 1.504(8) . ?
C2 C7 1.527(19) . ?
C2 C6 1.57(2) . ?
C2 C8 1.45(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 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
O002 Ir01 O003 87.75(7) . . ?
N004 Ir01 O002 92.96(8) . . ?
N004 Ir01 O003 82.49(8) . . ?
N004 Ir01 N005 174.53(9) . . ?
N005 Ir01 O002 82.53(8) . . ?
N005 Ir01 O003 94.19(8) . . ?
C00A Ir01 O002 84.31(9) . . ?
C00A Ir01 O003 171.16(9) . . ?
C00A Ir01 N004 101.77(10) . . ?
C00A Ir01 N005 80.94(10) . . ?
C00A Ir01 C00C 99.82(10) . . ?
C00C Ir01 O002 173.22(9) . . ?
C00C Ir01 O003 88.46(9) . . ?
C00C Ir01 N004 80.98(10) . . ?
C00C Ir01 N005 103.35(10) . . ?
C00V O002 Ir01 126.73(18) . . ?
C1 O003 Ir01 125.14(18) . . ?
C00J N004 Ir01 115.36(18) . . ?
C00X N004 Ir01 123.75(19) . . ?
C00X N004 C00J 120.1(2) . . ?
C00B N005 Ir01 114.08(17) . . ?
C00L N005 Ir01 125.50(17) . . ?
C00L N005 C00B 120.1(2) . . ?
C00K N006 C010 145.6(2) . . ?
C00N N006 C00K 107.0(2) . . ?
C00N N006 C010 107.3(2) . . ?
C00Z N007 C00T 107.6(2) . . ?
C00Z N007 C014 106.9(2) . . ?
C014 N007 C00T 145.5(3) . . ?
C00K N008 C01G 114.5(3) . . ?
C00C C009 C00J 114.5(2) . . ?
C00Q C009 C00C 125.7(2) . . ?
C00Q C009 C00J 119.9(2) . . ?
C00D C00A Ir01 111.47(19) . . ?
C00E C00A Ir01 132.70(19) . . ?
C00E C00A C00D 114.6(2) . . ?
N005 C00B C00D 114.3(2) . . ?
N005 C00B C00S 118.7(2) . . ?
C00S C00B C00D 126.8(2) . . ?
C009 C00C Ir01 112.16(18) . . ?
C00F C00C Ir01 133.0(2) . . ?
C00F C00C C009 114.4(2) . . ?
C00B C00D C00A 113.4(2) . . ?
C00P C00D C00A 125.7(3) . . ?
C00P C00D C00B 120.9(3) . . ?
C00A C00E C00R 141.8(2) . . ?
C00Z C00E C00A 115.2(2) . . ?
C00Z C00E C00R 103.0(2) . . ?
C00C C00F C00H 141.7(2) . . ?
C00N C00F C00C 115.6(2) . . ?
C00N C00F C00H 102.4(2) . . ?
C014 N00G C01L 114.1(3) . . ?
C00I C00H C00F 136.3(3) . . ?
C00I C00H C00K 115.7(2) . . ?
C00K C00H C00F 108.0(2) . . ?
C00H C00I H00I 120.6 . . ?
C00H C00I C01A 118.7(3) . . ?
C01A C00I H00I 120.6 . . ?
N004 C00J C009 113.9(2) . . ?
N004 C00J C01C 119.6(3) . . ?
C01C C00J C009 126.5(3) . . ?
N006 C00K C00H 107.7(2) . . ?
N008 C00K N006 125.5(3) . . ?
N008 C00K C00H 126.8(3) . . ?
N005 C00L H00L 118.6 . . ?
N005 C00L C00W 122.7(2) . . ?
C00W C00L H00L 118.6 . . ?
C00N C00M C00O 104.1(2) . . ?
C00N C00M C00Q 113.7(2) . . ?
C00Q C00M C00O 142.1(3) . . ?
N006 C00N C00F 114.9(2) . . ?
N006 C00N C00M 113.2(2) . . ?
C00M C00N C00F 131.8(3) . . ?
C010 C00O C00M 107.8(2) . . ?
C016 C00O C00M 132.7(3) . . ?
C016 C00O C010 119.5(3) . . ?
C00D C00P H00P 120.8 . . ?
C015 C00P C00D 118.4(3) . . ?
C015 C00P H00P 120.8 . . ?
C009 C00Q H00Q 120.7 . . ?
C00M C00Q C009 118.6(2) . . ?
C00M C00Q H00Q 120.7 . . ?
C00T C00R C00E 108.5(2) . . ?
C00U C00R C00E 134.2(3) . . ?
C00U C00R C00T 117.3(3) . . ?
C00B C00S H00S 119.6 . . ?
C00Y C00S C00B 120.8(3) . . ?
C00Y C00S H00S 119.6 . . ?
N007 C00T C00R 107.0(2) . . ?
C019 C00T N007 129.3(3) . . ?
C019 C00T C00R 123.7(3) . . ?
C00R C00U H00U 120.3 . . ?
C012 C00U C00R 119.4(3) . . ?
C012 C00U H00U 120.3 . . ?
O002 C00V C01E 125.4(3) . . ?
O002 C00V C01J 113.1(3) . . ?
C01E C00V C01J 121.5(3) . . ?
C00L C00W H00W 120.8 . . ?
C00L C00W C00Y 118.4(3) . . ?
C00Y C00W H00W 120.8 . . ?
N004 C00X H00X 119.0 . . ?
N004 C00X C01F 121.9(3) . . ?
C01F C00X H00X 119.0 . . ?
C00S C00Y C00W 119.2(3) . . ?
C00S C00Y H00Y 120.4 . . ?
C00W C00Y H00Y 120.4 . . ?
N007 C00Z C00E 113.8(3) . . ?
N007 C00Z C015 114.1(2) . . ?
C015 C00Z C00E 132.0(3) . . ?
C00O C010 N006 107.6(2) . . ?
C011 C010 N006 129.8(3) . . ?
C011 C010 C00O 122.6(3) . . ?
C010 C011 H011 121.6 . . ?
C010 C011 C01H 116.8(3) . . ?
C01H C011 H011 121.6 . . ?
C00U C012 H012 119.3 . . ?
C00U C012 C01I 121.4(3) . . ?
C01I C012 H012 119.3 . . ?
N007 C014 C018 107.8(2) . . ?
N00G C014 N007 125.2(3) . . ?
N00G C014 C018 127.0(3) . . ?
C00P C015 C018 143.0(3) . . ?
C00Z C015 C00P 113.4(3) . . ?
C00Z C015 C018 103.5(3) . . ?
C00O C016 H016 121.1 . . ?
C00O C016 C01B 117.7(3) . . ?
C01B C016 H016 121.1 . . ?
C018 C017 H017 121.1 . . ?
C018 C017 C01M 117.8(3) . . ?
C01M C017 H017 121.1 . . ?
C014 C018 C015 107.7(2) . . ?
C017 C018 C014 116.1(3) . . ?
C017 C018 C015 136.2(3) . . ?
C00T C019 H019 121.5 . . ?
C00T C019 C01I 117.0(3) . . ?
C01I C019 H019 121.5 . . ?
C00I C01A H01A 120.0 . . ?
C00I C01A C01G 120.0(3) . . ?
C01G C01A H01A 120.0 . . ?
C016 C01B H01B 119.2 . . ?
C01H C01B C016 121.5(3) . . ?
C01H C01B H01B 119.2 . . ?
C00J C01C H01C 119.9 . . ?
C01K C01C C00J 120.1(3) . . ?
C01K C01C H01C 119.9 . . ?
C00V C01E H01E 116.0 . . ?
C00V C01E C1 128.0(3) . . ?
C1 C01E H01E 116.0 . . ?
C00X C01F H01F 120.5 . . ?
C00X C01F C01K 118.9(3) . . ?
C01K C01F H01F 120.5 . . ?
N008 C01G C01A 124.1(3) . . ?
N008 C01G H01G 117.9 . . ?
C01A C01G H01G 117.9 . . ?
C011 C01H H01H 119.1 . . ?
C01B C01H C011 121.8(3) . . ?
C01B C01H H01H 119.1 . . ?
C012 C01I H01I 119.4 . . ?
C019 C01I C012 121.2(3) . . ?
C019 C01I H01I 119.4 . . ?
C00V C01J C01Q 113.2(3) . . ?
C01O C01J C00V 108.6(3) . . ?
C01O C01J C01Q 107.4(4) . . ?
C01P C01J C00V 106.8(3) . . ?
C01P C01J C01O 108.6(4) . . ?
C01P C01J C01Q 112.1(4) . . ?
C01C C01K C01F 119.3(3) . . ?
C01C C01K H01K 120.3 . . ?
C01F C01K H01K 120.3 . . ?
N00G C01L H01L 117.9 . . ?
N00G C01L C01M 124.1(3) . . ?
C01M C01L H01L 117.9 . . ?
C017 C01M H01M 119.6 . . ?
C01L C01M C017 120.9(3) . . ?
C01L C01M H01M 119.6 . . ?
C01J C01O H01D 109.5 . . ?
C01J C01O H01J 109.5 . . ?
C01J C01O H01N 109.5 . . ?
H01D C01O H01J 109.5 . . ?
H01D C01O H01N 109.5 . . ?
H01J C01O H01N 109.5 . . ?
C01J C01P H01O 109.5 . . ?
C01J C01P H01P 109.5 . . ?
C01J C01P H01Q 109.5 . . ?
H01O C01P H01P 109.5 . . ?
H01O C01P H01Q 109.5 . . ?
H01P C01P H01Q 109.5 . . ?
C01J C01Q H01R 109.5 . . ?
C01J C01Q H01S 109.5 . . ?
C01J C01Q H01T 109.5 . . ?
H01R C01Q H01S 109.5 . . ?
H01R C01Q H01T 109.5 . . ?
H01S C01Q H01T 109.5 . . ?
O003 C1 C01E 126.0(3) . . ?
O003 C1 C2 114.5(3) . . ?
C01E C1 C2 119.5(3) . . ?
C1 C2 C6 110.1(7) . . ?
C3 C2 C1 113.5(3) . . ?
C3 C2 C4 107.7(5) . . ?
C4 C2 C1 109.0(3) . . ?
C5 C2 C1 106.3(4) . . ?
C5 C2 C3 112.0(5) . . ?
C5 C2 C4 108.2(5) . . ?
C7 C2 C1 112.9(6) . . ?
C7 C2 C6 99.5(13) . . ?
C8 C2 C1 103.7(8) . . ?
C8 C2 C7 112.3(14) . . ?
C8 C2 C6 118.7(15) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

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 O002 C00V C01E 7.6(5) . . . . ?
Ir01 O002 C00V C01J -174.2(2) . . . . ?
Ir01 O003 C1 C01E 11.6(5) . . . . ?
Ir01 O003 C1 C2 -169.3(2) . . . . ?
Ir01 N004 C00J C009 13.7(3) . . . . ?
Ir01 N004 C00J C01C -168.4(2) . . . . ?
Ir01 N004 C00X C01F 168.3(2) . . . . ?
Ir01 N005 C00B C00D 12.1(3) . . . . ?
Ir01 N005 C00B C00S -172.7(2) . . . . ?
Ir01 N005 C00L C00W 174.1(2) . . . . ?
Ir01 C00A C00D C00B -21.5(3) . . . . ?
Ir01 C00A C00D C00P 161.1(2) . . . . ?
Ir01 C00A C00E C00R 20.8(5) . . . . ?
Ir01 C00A C00E C00Z -158.1(2) . . . . ?
Ir01 C00C C00F C00H 6.4(5) . . . . ?
Ir01 C00C C00F C00N -167.2(2) . . . . ?
O002 C00V C01E C1 -3.6(6) . . . . ?
O002 C00V C01J C01O 47.6(4) . . . . ?
O002 C00V C01J C01P -69.4(4) . . . . ?
O002 C00V C01J C01Q 166.8(4) . . . . ?
O003 C1 C2 C3 153.6(4) . . . . ?
O003 C1 C2 C4 33.6(5) . . . . ?
O003 C1 C2 C5 -82.8(5) . . . . ?
O003 C1 C2 C7 -22.0(12) . . . . ?
O003 C1 C2 C6 -132.3(12) . . . . ?
O003 C1 C2 C8 99.8(12) . . . . ?
N004 C00J C01C C01K -0.9(5) . . . . ?
N004 C00X C01F C01K -0.6(5) . . . . ?
N005 C00B C00D C00A 6.1(3) . . . . ?
N005 C00B C00D C00P -176.3(3) . . . . ?
N005 C00B C00S C00Y -1.9(4) . . . . ?
N005 C00L C00W C00Y -2.4(4) . . . . ?
N006 C010 C011 C01H -179.6(3) . . . . ?
N007 C00T C019 C01I -177.8(3) . . . . ?
N007 C00Z C015 C00P 177.1(3) . . . . ?
N007 C00Z C015 C018 -0.5(4) . . . . ?
N007 C014 C018 C015 0.9(3) . . . . ?
N007 C014 C018 C017 -179.4(3) . . . . ?
C009 C00C C00F C00H 177.8(3) . . . . ?
C009 C00C C00F C00N 4.2(3) . . . . ?
C009 C00J C01C C01K 176.7(3) . . . . ?
C00A C00D C00P C015 1.7(5) . . . . ?
C00A C00E C00R C00T -177.2(3) . . . . ?
C00A C00E C00R C00U 6.3(6) . . . . ?
C00A C00E C00Z N007 176.5(3) . . . . ?
C00A C00E C00Z C015 -3.2(5) . . . . ?
C00B N005 C00L C00W 1.1(4) . . . . ?
C00B C00D C00P C015 -175.6(3) . . . . ?
C00B C00S C00Y C00W 0.5(5) . . . . ?
C00C C009 C00J N004 -1.1(3) . . . . ?
C00C C009 C00J C01C -178.8(3) . . . . ?
C00C C009 C00Q C00M 1.0(4) . . . . ?
C00C C00F C00H C00I 10.0(6) . . . . ?
C00C C00F C00H C00K -171.1(3) . . . . ?
C00C C00F C00N N006 173.6(2) . . . . ?
C00C C00F C00N C00M -2.3(5) . . . . ?
C00D C00A C00E C00R -173.1(3) . . . . ?
C00D C00A C00E C00Z 8.1(4) . . . . ?
C00D C00B C00S C00Y 172.7(3) . . . . ?
C00D C00P C015 C00Z 3.7(4) . . . . ?
C00D C00P C015 C018 179.9(4) . . . . ?
C00E C00A C00D C00B 169.4(2) . . . . ?
C00E C00A C00D C00P -8.0(4) . . . . ?
C00E C00R C00T N007 -0.2(3) . . . . ?
C00E C00R C00T C019 -179.5(3) . . . . ?
C00E C00R C00U C012 177.8(3) . . . . ?
C00E C00Z C015 C00P -3.2(5) . . . . ?
C00E C00Z C015 C018 179.2(3) . . . . ?
C00F C00H C00I C01A -179.4(3) . . . . ?
C00F C00H C00K N006 -2.6(3) . . . . ?
C00F C00H C00K N008 177.1(3) . . . . ?
N00G C014 C018 C015 -178.2(3) . . . . ?
N00G C014 C018 C017 1.6(5) . . . . ?
N00G C01L C01M C017 0.5(6) . . . . ?
C00H C00F C00N N006 -2.4(3) . . . . ?
C00H C00F C00N C00M -178.2(3) . . . . ?
C00H C00I C01A C01G 0.7(5) . . . . ?
C00I C00H C00K N006 176.5(2) . . . . ?
C00I C00H C00K N008 -3.7(4) . . . . ?
C00I C01A C01G N008 -1.9(5) . . . . ?
C00J N004 C00X C01F -0.8(4) . . . . ?
C00J C009 C00C Ir01 -11.9(3) . . . . ?
C00J C009 C00C C00F 174.9(2) . . . . ?
C00J C009 C00Q C00M -177.8(3) . . . . ?
C00J C01C C01K C01F -0.5(5) . . . . ?
C00K N006 C00N C00F 0.8(3) . . . . ?
C00K N006 C00N C00M 177.5(2) . . . . ?
C00K N006 C010 C00O -176.7(4) . . . . ?
C00K N006 C010 C011 2.4(6) . . . . ?
C00K N008 C01G C01A 0.3(5) . . . . ?
C00K C00H C00I C01A 1.8(4) . . . . ?
C00L N005 C00B C00D -174.1(2) . . . . ?
C00L N005 C00B C00S 1.1(4) . . . . ?
C00L C00W C00Y C00S 1.6(5) . . . . ?
C00M C00O C010 N006 1.2(3) . . . . ?
C00M C00O C010 C011 -178.0(3) . . . . ?
C00M C00O C016 C01B 178.0(3) . . . . ?
C00N N006 C00K N008 -178.6(3) . . . . ?
C00N N006 C00K C00H 1.2(3) . . . . ?
C00N N006 C010 C00O -0.6(3) . . . . ?
C00N N006 C010 C011 178.4(3) . . . . ?
C00N C00F C00H C00I -175.9(3) . . . . ?
C00N C00F C00H C00K 2.9(3) . . . . ?
C00N C00M C00O C010 -1.3(3) . . . . ?
C00N C00M C00O C016 178.7(3) . . . . ?
C00N C00M C00Q C009 1.4(4) . . . . ?
C00O C00M C00N N006 0.9(3) . . . . ?
C00O C00M C00N C00F 176.8(3) . . . . ?
C00O C00M C00Q C009 -174.8(3) . . . . ?
C00O C010 C011 C01H -0.6(4) . . . . ?
C00O C016 C01B C01H 0.7(5) . . . . ?
C00P C015 C018 C014 -176.6(4) . . . . ?
C00P C015 C018 C017 3.7(8) . . . . ?
C00Q C009 C00C Ir01 169.3(2) . . . . ?
C00Q C009 C00C C00F -3.9(4) . . . . ?
C00Q C009 C00J N004 177.8(2) . . . . ?
C00Q C009 C00J C01C 0.1(4) . . . . ?
C00Q C00M C00N N006 -176.7(2) . . . . ?
C00Q C00M C00N C00F -0.7(5) . . . . ?
C00Q C00M C00O C010 175.1(4) . . . . ?
C00Q C00M C00O C016 -4.9(6) . . . . ?
C00R C00E C00Z N007 -2.8(3) . . . . ?
C00R C00E C00Z C015 177.5(3) . . . . ?
C00R C00T C019 C01I 1.4(5) . . . . ?
C00R C00U C012 C01I 0.2(5) . . . . ?
C00S C00B C00D C00A -168.7(3) . . . . ?
C00S C00B C00D C00P 8.9(5) . . . . ?
C00T N007 C00Z C00E 2.8(4) . . . . ?
C00T N007 C00Z C015 -177.4(3) . . . . ?
C00T N007 C014 N00G -4.6(6) . . . . ?
C00T N007 C014 C018 176.3(4) . . . . ?
C00T C00R C00U C012 1.5(4) . . . . ?
C00T C019 C01I C012 0.4(5) . . . . ?
C00U C00R C00T N007 177.0(2) . . . . ?
C00U C00R C00T C019 -2.3(4) . . . . ?
C00U C012 C01I C019 -1.2(5) . . . . ?
C00V C01E C1 O003 -7.2(6) . . . . ?
C00V C01E C1 C2 173.7(4) . . . . ?
C00X N004 C00J C009 -176.4(2) . . . . ?
C00X N004 C00J C01C 1.5(4) . . . . ?
C00X C01F C01K C01C 1.2(5) . . . . ?
C00Z N007 C00T C00R -1.4(3) . . . . ?
C00Z N007 C00T C019 177.8(3) . . . . ?
C00Z N007 C014 N00G 177.9(3) . . . . ?
C00Z N007 C014 C018 -1.2(3) . . . . ?
C00Z C00E C00R C00T 1.7(3) . . . . ?
C00Z C00E C00R C00U -174.8(3) . . . . ?
C00Z C015 C018 C014 -0.2(3) . . . . ?
C00Z C015 C018 C017 -179.9(4) . . . . ?
C010 N006 C00K N008 -2.5(6) . . . . ?
C010 N006 C00K C00H 177.3(4) . . . . ?
C010 N006 C00N C00F -176.9(2) . . . . ?
C010 N006 C00N C00M -0.2(3) . . . . ?
C010 C00O C016 C01B -2.0(4) . . . . ?
C010 C011 C01H C01B -0.8(5) . . . . ?
C014 N007 C00T C00R -178.9(4) . . . . ?
C014 N007 C00T C019 0.4(7) . . . . ?
C014 N007 C00Z C00E -178.7(3) . . . . ?
C014 N007 C00Z C015 1.1(4) . . . . ?
C014 N00G C01L C01M 0.1(5) . . . . ?
C016 C00O C010 N006 -178.8(3) . . . . ?
C016 C00O C010 C011 2.1(4) . . . . ?
C016 C01B C01H C011 0.8(5) . . . . ?
C018 C017 C01M C01L 0.0(6) . . . . ?
C01E C00V C01J C01O -134.1(4) . . . . ?
C01E C00V C01J C01P 108.9(4) . . . . ?
C01E C00V C01J C01Q -14.9(5) . . . . ?
C01E C1 C2 C3 -27.2(6) . . . . ?
C01E C1 C2 C4 -147.2(5) . . . . ?
C01E C1 C2 C5 96.4(5) . . . . ?
C01E C1 C2 C7 157.2(12) . . . . ?
C01E C1 C2 C6 47.0(12) . . . . ?
C01E C1 C2 C8 -81.0(12) . . . . ?
C01G N008 C00K N006 -177.7(3) . . . . ?
C01G N008 C00K C00H 2.6(4) . . . . ?
C01J C00V C01E C1 178.3(4) . . . . ?
C01L N00G C014 N007 180.0(3) . . . . ?
C01L N00G C014 C018 -1.2(5) . . . . ?
C01M C017 C018 C014 -0.9(5) . . . . ?
C01M C017 C018 C015 178.8(4) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.127 0.407 0.206 181 38 ' '
2 -0.127 0.593 0.794 182 38 ' '
3 0.130 0.411 0.810 14 0 ' '
4 0.373 0.907 0.294 182 38 ' '
5 0.375 0.912 0.691 14 0 ' '
6 0.628 0.094 0.706 180 38 ' '
7 0.630 0.089 0.310 13 0 ' '
8 0.870 0.589 0.190 13 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_111
_database_code_depnum_ccdc_archive 'CCDC 2052176'
loop_
_audit_author_name
_audit_author_address
zhujinjun
;nanjing university
China
;
_audit_update_record             
;
2020-12-23 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;
_audit_creation_date             2020-07-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        nik-py-up
_chemical_formula_moiety         'C55 H43 Ir N6 O2'
_chemical_formula_sum            'C55 H43 Ir N6 O2'
_chemical_formula_weight         1012.15
_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 0.0148 0.0070 '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 -5.4392 5.4712 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.9988(5)
_cell_length_b                   17.4052(7)
_cell_length_c                   19.7083(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.2110(10)
_cell_angle_gamma                90.00
_cell_volume                     4458.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9864
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      53.78
_cell_measurement_theta_min      4.42
_exptl_absorpt_coefficient_mu    4.277
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5514
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33035
_diffrn_reflns_theta_full        53.85
_diffrn_reflns_theta_max         53.85
_diffrn_reflns_theta_min         4.17
_diffrn_ambient_temperature      193.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                7665
_reflns_number_total             8093
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.014
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         8093
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0239
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0346P)²+3.3904P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0668
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00N(H00N), C00O(H00O), C00P(H00P), C00V(H00V), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C011(H011), C013(H013), C017(H017), C018(H018),
 C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E),
 C01G(H01G), C01I(H01J), C01J(H01K), C01K(H01L), C01L(H01M), C01O(H01T),
 C01P(H01U)
2.b Idealised Me refined as rotating group:
 C01H(H01F,H01H,H01I), C01M(H01N,H01O,H01P), C01N(H01Q,H01R,H01S), C01Q(H01V,
 H01W,H01X), C01R(H01Y,H,HA), C01S(H01Z,HB,HC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Ir01 Ir 0.567089(7) 0.372311(6) 0.190855(5) 0.02150(5) Uani 1 d . . .
O002 O 0.54129(14) 0.31334(10) 0.09613(9) 0.0287(4) Uani 1 d . . .
O003 O 0.44359(13) 0.30781(10) 0.23128(9) 0.0272(4) Uani 1 d . . .
N004 N 0.46981(15) 0.45231(12) 0.15348(10) 0.0237(4) Uani 1 d . . .
N005 N 0.65120(15) 0.28262(12) 0.22758(11) 0.0258(4) Uani 1 d . . .
N006 N 0.92582(16) 0.50298(13) 0.10737(12) 0.0294(5) Uani 1 d . . .
N007 N 0.59883(19) 0.56041(13) 0.41021(11) 0.0347(5) Uani 1 d . . .
N008 N 0.55432(19) 0.68453(13) 0.36613(12) 0.0356(5) Uani 1 d . . .
C009 C 0.50901(19) 0.49736(15) 0.10370(12) 0.0242(5) Uani 1 d . . .
C00A C 0.66901(18) 0.44003(14) 0.14492(12) 0.0228(5) Uani 1 d . . .
C00B C 0.77719(19) 0.44655(14) 0.14861(13) 0.0240(5) Uani 1 d . . .
C00C C 0.59617(18) 0.41190(14) 0.28357(13) 0.0240(5) Uani 1 d . . .
N00D N 1.04582(17) 0.47144(15) 0.19636(13) 0.0376(6) Uani 1 d . . .
C00E C 0.86383(19) 0.43000(14) 0.19492(14) 0.0266(5) Uani 1 d . . .
C00F C 0.62075(18) 0.49153(14) 0.09640(12) 0.0233(5) Uani 1 d . . .
C00G C 0.4435(2) 0.54788(15) 0.06922(13) 0.0283(6) Uani 1 d . . .
H00G H 0.4697 0.5787 0.0335 0.034 Uiso 1 calc . . R
C00H C 0.95317(19) 0.46726(15) 0.16800(14) 0.0293(6) Uani 1 d . . .
C00I C 0.82210(19) 0.49189(15) 0.09929(13) 0.0274(5) Uani 1 d . . .
C00J C 0.5876(2) 0.48576(15) 0.31351(13) 0.0269(5) Uani 1 d . . .
C00K C 0.56168(19) 0.56613(15) 0.29701(13) 0.0267(5) Uani 1 d . . .
C00L C 0.65408(19) 0.27898(15) 0.29665(14) 0.0263(5) Uani 1 d . . .
C00M C 0.6096(2) 0.48914(16) 0.38207(14) 0.0319(6) Uani 1 d . . .
C00N C 0.8751(2) 0.39646(16) 0.25798(15) 0.0324(6) Uani 1 d . . .
H00N H 0.8191 0.3714 0.2794 0.039 Uiso 1 calc . . R
C00O C 0.5394(2) 0.60800(16) 0.23924(14) 0.0289(6) Uani 1 d . . .
H00O H 0.5341 0.5835 0.1963 0.035 Uiso 1 calc . . R
C00P C 0.36968(19) 0.45756(15) 0.17068(14) 0.0289(6) Uani 1 d . . .
H00P H 0.3442 0.4257 0.2059 0.035 Uiso 1 calc . . R
C00Q C 0.6293(2) 0.35209(15) 0.33005(14) 0.0268(5) Uani 1 d . . .
C00R C 0.5689(2) 0.60982(16) 0.35820(15) 0.0315(6) Uani 1 d . . .
C00S C 0.4833(2) 0.25459(16) 0.08869(14) 0.0311(6) Uani 1 d . . .
C00T C 0.39569(19) 0.25358(15) 0.20175(14) 0.0288(6) Uani 1 d . . .
C00U C 0.6195(2) 0.55365(18) 0.48012(14) 0.0353(6) Uani 1 d . . .
C00V C 0.67929(19) 0.22141(15) 0.19024(15) 0.0303(6) Uani 1 d . . .
H00V H 0.6802 0.2258 0.1422 0.036 Uiso 1 calc . . R
C00W C 0.7792(2) 0.54045(15) 0.05160(13) 0.0273(5) Uani 1 d . . .
C00X C 0.5319(2) 0.72193(16) 0.30830(15) 0.0379(7) Uani 1 d . . .
H00X H 0.5201 0.7757 0.3109 0.045 Uiso 1 calc . . R
C00Y C 0.3415(2) 0.55313(17) 0.08680(14) 0.0335(6) Uani 1 d . . .
H00Y H 0.2974 0.5878 0.0634 0.040 Uiso 1 calc . . R
C00Z C 0.5248(2) 0.68738(16) 0.24540(15) 0.0348(6) Uani 1 d . . .
H00Z H 0.5101 0.7175 0.2063 0.042 Uiso 1 calc . . R
C010 C 0.6371(2) 0.43329(16) 0.42842(14) 0.0323(6) Uani 1 d . . .
C011 C 0.6727(2) 0.54090(15) 0.05153(13) 0.0273(5) Uani 1 d . . .
H011 H 0.6355 0.5738 0.0218 0.033 Uiso 1 calc . . R
C012 C 0.8663(2) 0.58471(16) 0.02549(14) 0.0313(6) Uani 1 d . . .
C013 C 0.6143(2) 0.6085(2) 0.53044(16) 0.0409(7) Uani 1 d . . .
H013 H 0.5975 0.6605 0.5206 0.049 Uiso 1 calc . . R
C014 C 0.9555(2) 0.56109(16) 0.06189(14) 0.0313(6) Uani 1 d . . .
C015 C 0.3111(2) 0.21783(17) 0.24665(15) 0.0363(6) Uani 1 d . . .
C016 C 0.6435(2) 0.47484(17) 0.49326(14) 0.0346(6) Uani 1 d . . .
C017 C 0.3032(2) 0.50765(17) 0.13880(15) 0.0341(6) Uani 1 d . . .
H017 H 0.2331 0.5110 0.1520 0.041 Uiso 1 calc . . R
C018 C 0.7067(2) 0.15257(16) 0.21969(17) 0.0374(7) Uani 1 d . . .
H018 H 0.7249 0.1097 0.1925 0.045 Uiso 1 calc . . R
C019 C 0.6818(2) 0.21010(16) 0.32802(15) 0.0348(6) Uani 1 d . . .
H019 H 0.6831 0.2067 0.3761 0.042 Uiso 1 calc . . R
C01A C 0.7072(2) 0.14728(17) 0.28962(17) 0.0399(7) Uani 1 d . . .
H01A H 0.7250 0.1002 0.3110 0.048 Uiso 1 calc . . R
C01B C 0.6478(2) 0.36077(16) 0.40008(15) 0.0315(6) Uani 1 d . . .
H01B H 0.6671 0.3180 0.4273 0.038 Uiso 1 calc . . R
C01C C 0.8756(3) 0.64317(19) -0.02239(16) 0.0413(7) Uani 1 d . . .
H01C H 0.8173 0.6604 -0.0473 0.050 Uiso 1 calc . . R
C01D C 0.4138(2) 0.22691(17) 0.13619(15) 0.0389(7) Uani 1 d . . .
H01D H 0.3734 0.1843 0.1222 0.047 Uiso 1 calc . . R
C01E C 0.9714(2) 0.40054(18) 0.28917(17) 0.0401(7) Uani 1 d . . .
H01E H 0.9816 0.3779 0.3325 0.048 Uiso 1 calc . . R
C01F C 0.4940(2) 0.21152(18) 0.02053(15) 0.0405(7) Uani 1 d . . .
C01G C 1.0515(2) 0.59267(18) 0.04983(16) 0.0405(7) Uani 1 d . . .
H01G H 1.1109 0.5752 0.0734 0.049 Uiso 1 calc . . R
C01H C 0.2320(2) 0.2815(2) 0.26078(18) 0.0470(8) Uani 1 d . . .
H01F H 0.2663 0.3249 0.2831 0.071 Uiso 1 calc . . GR
H01H H 0.1779 0.2615 0.2904 0.071 Uiso 1 calc . . GR
H01I H 0.2015 0.2988 0.2179 0.071 Uiso 1 calc . . GR
C01I C 1.0522(2) 0.43731(19) 0.25741(17) 0.0430(7) Uani 1 d . . .
H01J H 1.1166 0.4386 0.2803 0.052 Uiso 1 calc . . R
C01J C 0.6642(2) 0.4534(2) 0.55968(15) 0.0437(7) Uani 1 d . . .
H01K H 0.6815 0.4017 0.5702 0.052 Uiso 1 calc . . R
C01K C 0.6347(3) 0.5840(2) 0.59613(16) 0.0511(9) Uani 1 d . . .
H01L H 0.6318 0.6202 0.6322 0.061 Uiso 1 calc . . R
C01L C 1.0574(3) 0.6504(2) 0.00217(18) 0.0509(9) Uani 1 d . . .
H01M H 1.1222 0.6735 -0.0067 0.061 Uiso 1 calc . . R
C01M C 0.3613(3) 0.1925(2) 0.31325(18) 0.0548(9) Uani 1 d . . .
H01N H 0.4105 0.1512 0.3043 0.082 Uiso 1 calc . . GR
H01O H 0.3081 0.1740 0.3444 0.082 Uiso 1 calc . . GR
H01P H 0.3973 0.2362 0.3338 0.082 Uiso 1 calc . . GR
C01N C 0.5904(3) 0.2370(2) -0.0168(2) 0.0661(11) Uani 1 d . . .
H01Q H 0.5881 0.2927 -0.0240 0.099 Uiso 1 calc . . GR
H01R H 0.5938 0.2109 -0.0608 0.099 Uiso 1 calc . . GR
H01S H 0.6513 0.2239 0.0102 0.099 Uiso 1 calc . . GR
C01O C 0.9720(3) 0.6758(2) -0.03294(17) 0.0523(9) Uani 1 d . . .
H01T H 0.9791 0.7162 -0.0649 0.063 Uiso 1 calc . . R
C01P C 0.6593(3) 0.5082(2) 0.61047(16) 0.0499(8) Uani 1 d . . .
H01U H 0.6731 0.4937 0.6561 0.060 Uiso 1 calc . . R
C01Q C 0.2564(3) 0.1496(2) 0.2142(2) 0.0556(10) Uani 1 d . . .
H01V H 0.2192 0.1667 0.1736 0.083 Uiso 1 calc . . GR
H01W H 0.2076 0.1276 0.2467 0.083 Uiso 1 calc . . GR
H01X H 0.3072 0.1106 0.2016 0.083 Uiso 1 calc . . GR
C01R C 0.3993(4) 0.2305(3) -0.0230(2) 0.0901(17) Uani 1 d . . .
H01Y H 0.3368 0.2174 0.0021 0.135 Uiso 1 calc . . GR
H H 0.4017 0.2008 -0.0652 0.135 Uiso 1 calc . . GR
HA H 0.3990 0.2855 -0.0336 0.135 Uiso 1 calc . . GR
C01S C 0.5006(5) 0.1251(2) 0.0320(3) 0.0900(19) Uani 1 d . . .
H01Z H 0.5566 0.1139 0.0640 0.135 Uiso 1 calc . . GR
HB H 0.5140 0.0993 -0.0112 0.135 Uiso 1 calc . . GR
HC H 0.4354 0.1065 0.0507 0.135 Uiso 1 calc . . GR


_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 O002 2.1555(17) . ?
Ir01 O003 2.1170(17) . ?
Ir01 N004 2.018(2) . ?
Ir01 N005 2.037(2) . ?
Ir01 C00A 1.993(2) . ?
Ir01 C00C 1.988(3) . ?
O002 C00S 1.279(3) . ?
O003 C00T 1.271(3) . ?
N004 C009 1.357(3) . ?
N004 C00P 1.349(3) . ?
N005 C00L 1.363(3) . ?
N005 C00V 1.346(3) . ?
N006 C00H 1.392(4) . ?
N006 C00I 1.371(3) . ?
N006 C014 1.406(3) . ?
N007 C00M 1.366(4) . ?
N007 C00R 1.392(4) . ?
N007 C00U 1.408(4) . ?
N008 C00R 1.323(3) . ?
N008 C00X 1.343(4) . ?
C009 C00F 1.464(3) . ?
C009 C00G 1.398(4) . ?
C00A C00B 1.412(3) . ?
C00A C00F 1.452(3) . ?
C00B C00E 1.475(4) . ?
C00B C00I 1.383(4) . ?
C00C C00J 1.419(4) . ?
C00C C00Q 1.451(4) . ?
N00D C00H 1.328(3) . ?
N00D C01I 1.344(4) . ?
C00E C00H 1.434(4) . ?
C00E C00N 1.380(4) . ?
C00F C011 1.407(4) . ?
C00G C00Y 1.375(4) . ?
C00I C00W 1.380(4) . ?
C00J C00K 1.475(4) . ?
C00J C00M 1.381(4) . ?
C00K C00O 1.382(4) . ?
C00K C00R 1.428(4) . ?
C00L C00Q 1.469(4) . ?
C00L C019 1.396(4) . ?
C00M C010 1.380(4) . ?
C00N C01E 1.394(4) . ?
C00O C00Z 1.400(4) . ?
C00P C017 1.378(4) . ?
C00Q C01B 1.408(4) . ?
C00S C01D 1.389(4) . ?
C00S C01F 1.545(4) . ?
C00T C015 1.545(4) . ?
C00T C01D 1.394(4) . ?
C00U C013 1.378(4) . ?
C00U C016 1.430(4) . ?
C00V C018 1.378(4) . ?
C00W C011 1.384(4) . ?
C00W C012 1.464(4) . ?
C00X C00Z 1.381(4) . ?
C00Y C017 1.389(4) . ?
C010 C016 1.470(4) . ?
C010 C01B 1.387(4) . ?
C012 C014 1.422(4) . ?
C012 C01C 1.393(4) . ?
C013 C01K 1.388(5) . ?
C014 C01G 1.385(4) . ?
C015 C01H 1.538(4) . ?
C015 C01M 1.528(5) . ?
C015 C01Q 1.524(4) . ?
C016 C01J 1.387(4) . ?
C018 C01A 1.381(5) . ?
C019 C01A 1.371(4) . ?
C01C C01O 1.392(5) . ?
C01E C01I 1.381(4) . ?
C01F C01N 1.522(5) . ?
C01F C01R 1.533(5) . ?
C01F C01S 1.524(5) . ?
C01G C01L 1.378(5) . ?
C01J C01P 1.385(5) . ?
C01K C01P 1.386(5) . ?
C01L C01O 1.378(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
O003 Ir01 O002 87.57(7) . . ?
N004 Ir01 O002 85.25(7) . . ?
N004 Ir01 O003 91.62(8) . . ?
N004 Ir01 N005 173.22(8) . . ?
N005 Ir01 O002 91.40(8) . . ?
N005 Ir01 O003 82.34(7) . . ?
C00A Ir01 O002 89.41(8) . . ?
C00A Ir01 O003 172.20(8) . . ?
C00A Ir01 N004 80.96(9) . . ?
C00A Ir01 N005 104.94(9) . . ?
C00C Ir01 O002 171.73(9) . . ?
C00C Ir01 O003 88.84(8) . . ?
C00C Ir01 N004 102.30(9) . . ?
C00C Ir01 N005 80.74(9) . . ?
C00C Ir01 C00A 95.05(10) . . ?
C00S O002 Ir01 124.74(17) . . ?
C00T O003 Ir01 126.34(17) . . ?
C009 N004 Ir01 115.23(16) . . ?
C00P N004 Ir01 123.96(18) . . ?
C00P N004 C009 120.5(2) . . ?
C00L N005 Ir01 113.77(16) . . ?
C00V N005 Ir01 123.96(18) . . ?
C00V N005 C00L 120.2(2) . . ?
C00H N006 C014 143.0(2) . . ?
C00I N006 C00H 106.5(2) . . ?
C00I N006 C014 107.4(2) . . ?
C00M N007 C00R 106.9(2) . . ?
C00M N007 C00U 107.6(2) . . ?
C00R N007 C00U 145.5(2) . . ?
C00R N008 C00X 114.0(2) . . ?
N004 C009 C00F 114.0(2) . . ?
N004 C009 C00G 119.0(2) . . ?
C00G C009 C00F 126.7(2) . . ?
C00B C00A Ir01 133.43(19) . . ?
C00B C00A C00F 114.3(2) . . ?
C00F C00A Ir01 112.21(16) . . ?
C00A C00B C00E 140.7(2) . . ?
C00I C00B C00A 115.6(2) . . ?
C00I C00B C00E 102.9(2) . . ?
C00J C00C Ir01 132.94(19) . . ?
C00J C00C C00Q 114.3(2) . . ?
C00Q C00C Ir01 112.74(18) . . ?
C00H N00D C01I 113.9(2) . . ?
C00H C00E C00B 107.5(2) . . ?
C00N C00E C00B 135.9(2) . . ?
C00N C00E C00H 116.1(2) . . ?
C00A C00F C009 113.9(2) . . ?
C011 C00F C009 119.9(2) . . ?
C011 C00F C00A 125.7(2) . . ?
C00Y C00G C009 120.3(3) . . ?
N006 C00H C00E 108.4(2) . . ?
N00D C00H N006 124.4(2) . . ?
N00D C00H C00E 127.1(3) . . ?
N006 C00I C00B 114.6(2) . . ?
N006 C00I C00W 112.8(2) . . ?
C00W C00I C00B 131.1(2) . . ?
C00C C00J C00K 141.8(2) . . ?
C00M C00J C00C 115.4(2) . . ?
C00M C00J C00K 102.8(2) . . ?
C00O C00K C00J 136.8(2) . . ?
C00O C00K C00R 115.3(2) . . ?
C00R C00K C00J 107.7(2) . . ?
N005 C00L C00Q 113.7(2) . . ?
N005 C00L C019 119.2(2) . . ?
C019 C00L C00Q 127.0(2) . . ?
N007 C00M C00J 114.5(2) . . ?
N007 C00M C010 113.4(2) . . ?
C010 C00M C00J 132.0(3) . . ?
C00E C00N C01E 117.9(3) . . ?
C00K C00O C00Z 118.5(3) . . ?
N004 C00P C017 122.2(3) . . ?
C00C C00Q C00L 113.8(2) . . ?
C01B C00Q C00C 126.2(2) . . ?
C01B C00Q C00L 119.7(2) . . ?
N007 C00R C00K 108.1(2) . . ?
N008 C00R N007 124.0(3) . . ?
N008 C00R C00K 127.9(3) . . ?
O002 C00S C01D 125.8(3) . . ?
O002 C00S C01F 115.6(2) . . ?
C01D C00S C01F 118.6(2) . . ?
O003 C00T C015 112.7(2) . . ?
O003 C00T C01D 126.0(2) . . ?
C01D C00T C015 121.3(2) . . ?
N007 C00U C016 107.3(2) . . ?
C013 C00U N007 129.5(3) . . ?
C013 C00U C016 123.1(3) . . ?
N005 C00V C018 121.9(3) . . ?
C00I C00W C011 113.9(2) . . ?
C00I C00W C012 104.5(2) . . ?
C011 C00W C012 140.5(3) . . ?
N008 C00X C00Z 124.3(3) . . ?
C00G C00Y C017 119.8(2) . . ?
C00X C00Z C00O 119.9(3) . . ?
C00M C010 C016 104.0(2) . . ?
C00M C010 C01B 113.6(2) . . ?
C01B C010 C016 142.4(3) . . ?
C00W C011 C00F 118.6(2) . . ?
C014 C012 C00W 107.5(2) . . ?
C01C C012 C00W 133.7(3) . . ?
C01C C012 C014 118.7(3) . . ?
C00U C013 C01K 116.7(3) . . ?
N006 C014 C012 107.7(2) . . ?
C01G C014 N006 130.1(3) . . ?
C01G C014 C012 122.2(3) . . ?
C01H C015 C00T 106.9(2) . . ?
C01M C015 C00T 107.8(2) . . ?
C01M C015 C01H 109.6(3) . . ?
C01Q C015 C00T 113.9(2) . . ?
C01Q C015 C01H 109.1(3) . . ?
C01Q C015 C01M 109.4(3) . . ?
C00U C016 C010 107.6(2) . . ?
C01J C016 C00U 118.1(3) . . ?
C01J C016 C010 134.2(3) . . ?
C00P C017 C00Y 118.1(2) . . ?
C00V C018 C01A 118.6(3) . . ?
C01A C019 C00L 120.2(3) . . ?
C019 C01A C018 119.8(3) . . ?
C010 C01B C00Q 118.4(3) . . ?
C01O C01C C012 118.6(3) . . ?
C00S C01D C00T 128.4(3) . . ?
C01I C01E C00N 120.4(3) . . ?
C01N C01F C00S 110.9(3) . . ?
C01N C01F C01R 109.1(3) . . ?
C01N C01F C01S 108.3(3) . . ?
C01R C01F C00S 107.9(3) . . ?
C01S C01F C00S 110.8(3) . . ?
C01S C01F C01R 109.9(4) . . ?
C01L C01G C014 117.3(3) . . ?
N00D C01I C01E 124.5(3) . . ?
C01P C01J C016 119.1(3) . . ?
C01P C01K C013 121.7(3) . . ?
C01O C01L C01G 121.9(3) . . ?
C01L C01O C01C 121.2(3) . . ?
C01J C01P C01K 121.3(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method Sublimation
