# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2297254'
loop_
_audit_author_name
_audit_author_address
'Jan Rzepiela'
;Faculty of Chemistry, Jagiellonian University
Poland
;
_audit_update_record             
;
2023-09-25 deposited with the CCDC.	2024-01-12 downloaded from the CCDC.
;

_audit_creation_date             2022-02-15T21:31:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C47 H57 Ir La N9 O9, C2 H3 N'
_chemical_formula_sum            'C49 H60 Ir La N10 O9'
_chemical_formula_weight         1264.18
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   14.5078(3)
_cell_length_b                   16.0432(4)
_cell_length_c                   21.8900(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5094.93(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    40778
_cell_measurement_theta_min      2.253
_cell_measurement_theta_max      26.368
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2520

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.501
_exptl_absorpt_correction_type   multi-scan
_shelx_estimated_absorpt_T_min   0.41
_shelx_estimated_absorpt_T_max   0.792
_exptl_absorpt_correction_T_min  0.6134
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_number            40778
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.253
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_coverage         0.808
_reflns_number_total             10357
_reflns_number_gt                9763
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0115P)²+10.5899P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10357
_refine_ls_number_parameters     641
_refine_ls_number_restraints     23
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0678
_refine_ls_wR_factor_gt          0.0669
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 3934 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.056(4)
_refine_diff_density_max         1.503
_refine_diff_density_min         -1.194
_refine_diff_density_rms         0.131

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.73951(2) 0.28146(2) 0.29337(2) 0.00988(7) Uani 1 1 d . . . . .
La1 La 0.60274(3) 0.62125(3) 0.27286(2) 0.01418(11) Uani 1 1 d . . . . .
N3 N 0.7825(4) 0.2630(4) 0.2042(3) 0.0125(13) Uani 1 1 d . . . . .
N4 N 0.7185(4) 0.2895(4) 0.3859(3) 0.0113(13) Uani 1 1 d . . . . .
O8 O 0.5865(4) 0.5684(4) 0.1687(2) 0.0195(13) Uani 1 1 d . . . . .
O4 O 0.6421(4) 0.7709(4) 0.3061(3) 0.0285(15) Uani 1 1 d . . . . .
N8 N 0.5144(5) 0.4496(5) 0.1368(3) 0.0184(15) Uani 1 1 d . . . . .
O1 O 0.6120(4) 0.5682(4) 0.3850(3) 0.0235(14) Uani 1 1 d . . . . .
O3 O 0.5075(4) 0.6613(4) 0.3704(3) 0.0263(15) Uani 1 1 d . . . . .
O9 O 0.4759(4) 0.5201(4) 0.2818(3) 0.0245(14) Uani 1 1 d . . . . .
O6 O 0.7100(4) 0.8645(4) 0.2503(3) 0.0390(18) Uani 1 1 d . . . . .
C1 C 0.7053(5) 0.4036(5) 0.2766(3) 0.0136(17) Uani 1 1 d . . . . .
N2 N 0.5371(4) 0.2109(4) 0.2661(3) 0.0183(14) Uani 1 1 d . . . . .
C3 C 0.8778(5) 0.3086(5) 0.3021(4) 0.0138(17) Uani 1 1 d . . . . .
C27 C 0.7423(5) 0.2198(5) 0.4190(3) 0.0145(15) Uani 1 1 d . . . . .
C2 C 0.6083(5) 0.2408(4) 0.2771(3) 0.0108(15) Uani 1 1 d . U . . .
N1 N 0.6826(5) 0.4724(4) 0.2701(3) 0.0213(16) Uani 1 1 d . U . . .
C8 C 0.9278(5) 0.3009(5) 0.2476(3) 0.0128(17) Uani 1 1 d . . . . .
C21 C 0.7727(5) 0.1622(5) 0.3189(3) 0.0109(15) Uani 1 1 d . . . . .
C31 C 0.6925(5) 0.3590(5) 0.4162(3) 0.0130(17) Uani 1 1 d . . . . .
H31 H 0.6745 0.4063 0.3929 0.016 Uiso 1 1 calc R U . . .
O5 O 0.6725(4) 0.7453(4) 0.2117(3) 0.0256(14) Uani 1 1 d . . . . .
C13 C 0.7279(5) 0.2367(4) 0.1589(3) 0.0147(17) Uani 1 1 d . . . . .
H13 H 0.6642 0.2283 0.1668 0.018 Uiso 1 1 calc R U . . .
N5 N 0.6762(5) 0.7947(5) 0.2551(4) 0.0235(17) Uani 1 1 d . . . . .
C5 C 1.0232(6) 0.3395(5) 0.3533(4) 0.0213(19) Uani 1 1 d . . . . .
H5 H 1.0554 0.3527 0.3898 0.026 Uiso 1 1 calc R U . . .
C26 C 0.7685(5) 0.1475(5) 0.3815(3) 0.0147(16) Uani 1 1 d . . . . .
C9 C 0.8744(5) 0.2753(5) 0.1941(3) 0.0146(16) Uani 1 1 d . . . . .
O2 O 0.5143(5) 0.5961(5) 0.4572(3) 0.0364(18) Uani 1 1 d . . . . .
N6 N 0.5432(5) 0.6078(5) 0.4057(3) 0.0247(17) Uani 1 1 d . . . . .
C43 C 0.4203(6) 0.4827(6) 0.1400(4) 0.027(2) Uani 1 1 d . . . . .
H43A H 0.3766 0.4397 0.1268 0.041 Uiso 1 1 calc R U . . .
H43B H 0.4065 0.4991 0.1822 0.041 Uiso 1 1 calc R U . . .
H43C H 0.415 0.5314 0.1132 0.041 Uiso 1 1 calc R U . . .
C28 C 0.7407(6) 0.2235(5) 0.4834(3) 0.0179(16) Uani 1 1 d . . . . .
H28 H 0.7562 0.175 0.5061 0.021 Uiso 1 1 calc R U . . .
C23 C 0.8206(6) 0.0180(5) 0.3068(4) 0.021(2) Uani 1 1 d . . . . .
H23 H 0.8396 -0.0262 0.2809 0.026 Uiso 1 1 calc R U . . .
C22 C 0.7992(5) 0.0955(5) 0.2823(4) 0.0168(18) Uani 1 1 d . . . . .
H22 H 0.8027 0.1032 0.2393 0.02 Uiso 1 1 calc R U . . .
C12 C 0.7610(5) 0.2213(5) 0.1010(3) 0.0174(16) Uani 1 1 d . . . . .
C30 C 0.6906(5) 0.3652(5) 0.4792(3) 0.0137(17) Uani 1 1 d . . . . .
N7 N 0.9060(5) 0.5780(4) 0.3169(3) 0.0257(17) Uani 1 1 d D . . . .
C10 C 0.9101(6) 0.2599(5) 0.1360(4) 0.0209(19) Uani 1 1 d . . . . .
H10 H 0.974 0.2688 0.1289 0.025 Uiso 1 1 calc R U . . .
O7 O 0.7687(4) 0.6369(4) 0.2962(4) 0.055(2) Uani 1 1 d D . . . .
C4 C 0.9268(6) 0.3286(5) 0.3548(4) 0.0163(18) Uani 1 1 d . . . . .
H4 H 0.8948 0.3351 0.3924 0.02 Uiso 1 1 calc R U . . .
C24 C 0.8140(6) 0.0058(5) 0.3690(4) 0.0207(19) Uani 1 1 d . . . . .
H24 H 0.8275 -0.0474 0.3858 0.025 Uiso 1 1 calc R U . . .
C35 C 0.6691(6) 0.4436(5) 0.5134(3) 0.0169(18) Uani 1 1 d . . . . .
H35 H 0.6526 0.4934 0.4882 0.02 Uiso 1 1 calc R U . . .
C17 C 0.7018(6) 0.1926(5) 0.0489(4) 0.0188(19) Uani 1 1 d . . . . .
H17 H 0.635 0.1831 0.0579 0.023 Uiso 1 1 calc R U . . .
C44 C 0.5260(6) 0.3645(6) 0.1158(4) 0.026(2) Uani 1 1 d . . . . .
H44A H 0.4655 0.3404 0.1065 0.039 Uiso 1 1 calc R U . . .
H44B H 0.5643 0.3641 0.0789 0.039 Uiso 1 1 calc R U . . .
H44C H 0.556 0.3315 0.1478 0.039 Uiso 1 1 calc R U . . .
C25 C 0.7882(6) 0.0692(5) 0.4064(4) 0.023(2) Uani 1 1 d . . . . .
H25 H 0.7836 0.0604 0.4492 0.027 Uiso 1 1 calc R U . . .
C33 C 0.6948(6) 0.3943(6) 0.6005(4) 0.023(2) Uani 1 1 d . . . . .
H33 H 0.6991 0.4063 0.6453 0.028 Uiso 1 1 calc R U . . .
C19 C 0.7419(7) 0.3394(5) -0.0017(4) 0.026(2) Uani 1 1 d . . . . .
H19A H 0.7876 0.3482 0.0306 0.039 Uiso 1 1 calc R U . . .
H19B H 0.7649 0.363 -0.0401 0.039 Uiso 1 1 calc R U . . .
H19C H 0.684 0.3669 0.0095 0.039 Uiso 1 1 calc R U . . .
C16 C 0.7547(7) 0.1197(5) 0.0166(3) 0.027(2) Uani 1 1 d . . . . .
H16A H 0.7915 0.0846 0.0447 0.032 Uiso 1 1 calc R U . . .
H16B H 0.7158 0.0853 -0.0107 0.032 Uiso 1 1 calc R U . . .
C34 C 0.7487(7) 0.4549(5) 0.5597(3) 0.0239(19) Uani 1 1 d . . . . .
H34A H 0.8089 0.4334 0.5455 0.029 Uiso 1 1 calc R U . . .
H34B H 0.7542 0.512 0.5764 0.029 Uiso 1 1 calc R U . . .
C14 C 0.8896(6) 0.2156(7) 0.0247(3) 0.029(2) Uani 1 1 d . . . . .
H14A H 0.9374 0.1716 0.0259 0.035 Uiso 1 1 calc R U . . .
H14B H 0.9181 0.2668 0.008 0.035 Uiso 1 1 calc R U . . .
C29 C 0.7173(5) 0.2949(5) 0.5144(3) 0.0170(18) Uani 1 1 d . . . . .
C6 C 1.0711(5) 0.3312(5) 0.2990(4) 0.0196(18) Uani 1 1 d . . . . .
H6 H 1.136 0.339 0.2983 0.024 Uiso 1 1 calc R U . . .
C32 C 0.7183(6) 0.3046(5) 0.5826(3) 0.022(2) Uani 1 1 d . . . . .
H32A H 0.7801 0.29 0.5985 0.026 Uiso 1 1 calc R U . . .
H32B H 0.6729 0.266 0.6011 0.026 Uiso 1 1 calc R U . . .
C37 C 0.5246(6) 0.3653(6) 0.5616(4) 0.029(2) Uani 1 1 d . . . . .
H37A H 0.5465 0.3132 0.5433 0.043 Uiso 1 1 calc R U . . .
H37B H 0.4967 0.3534 0.6015 0.043 Uiso 1 1 calc R U . . .
H37C H 0.4785 0.391 0.5348 0.043 Uiso 1 1 calc R U . . .
C38 C 0.5688(7) 0.5052(6) 0.5986(4) 0.033(2) Uani 1 1 d . . . . .
H38A H 0.6197 0.5445 0.6044 0.049 Uiso 1 1 calc R U . . .
H38B H 0.5224 0.53 0.5716 0.049 Uiso 1 1 calc R U . . .
H38C H 0.5406 0.4925 0.6383 0.049 Uiso 1 1 calc R U . . .
C11 C 0.8558(6) 0.2323(5) 0.0887(4) 0.0187(18) Uani 1 1 d . . . . .
C36 C 0.6054(6) 0.4247(6) 0.5699(3) 0.0221(19) Uani 1 1 d . . . . .
C7 C 1.0245(5) 0.3115(5) 0.2455(4) 0.0179(19) Uani 1 1 d . . . . .
H7 H 1.057 0.3053 0.2081 0.022 Uiso 1 1 calc R U . . .
C20 C 0.6539(6) 0.2332(6) -0.0602(4) 0.023(2) Uani 1 1 d . . . . .
H20A H 0.643 0.1733 -0.0654 0.035 Uiso 1 1 calc R U . . .
H20B H 0.5961 0.2607 -0.0489 0.035 Uiso 1 1 calc R U . . .
H20C H 0.677 0.2568 -0.0985 0.035 Uiso 1 1 calc R U . . .
C18 C 0.7251(6) 0.2468(5) -0.0098(4) 0.0210(19) Uani 1 1 d . . . . .
C40 C 0.8771(12) 0.5419(8) 0.3733(6) 0.078(5) Uani 1 1 d . . . . .
H40A H 0.9289 0.5123 0.3921 0.118 Uiso 1 1 calc R U . . .
H40B H 0.8558 0.5859 0.401 0.118 Uiso 1 1 calc R U . . .
H40C H 0.8266 0.5026 0.3657 0.118 Uiso 1 1 calc R U . . .
C15 C 0.8112(6) 0.1881(6) -0.0167(4) 0.027(2) Uani 1 1 d . . . . .
H15 H 0.8292 0.1746 -0.0597 0.032 Uiso 1 1 calc R U . . .
C41 C 0.9951(8) 0.5606(9) 0.2916(8) 0.088(6) Uani 1 1 d . . . . .
H41A H 1.0314 0.5284 0.3211 0.132 Uiso 1 1 calc R U . . .
H41B H 0.988 0.5284 0.2539 0.132 Uiso 1 1 calc R U . . .
H41C H 1.0268 0.6131 0.2826 0.132 Uiso 1 1 calc R U . . .
N9 N 0.3872(8) 0.4550(6) 0.3517(4) 0.052(3) Uani 1 1 d . . . . .
C46 C 0.4543(9) 0.4002(10) 0.3685(6) 0.070(4) Uani 1 1 d . . . . .
H46A H 0.4316 0.3649 0.4018 0.105 Uiso 1 1 calc R U . . .
H46B H 0.4708 0.3651 0.3335 0.105 Uiso 1 1 calc R U . . .
H46C H 0.5088 0.431 0.3823 0.105 Uiso 1 1 calc R U . . .
C47 C 0.2971(11) 0.4451(11) 0.3780(6) 0.090(5) Uani 1 1 d . . . . .
H47A H 0.2993 0.4023 0.4099 0.134 Uiso 1 1 calc R U . . .
H47B H 0.2771 0.4981 0.3959 0.134 Uiso 1 1 calc R U . . .
H47C H 0.2534 0.4282 0.3462 0.134 Uiso 1 1 calc R U . . .
C2S C 0.5056(8) 0.6796(8) 0.0565(6) 0.056(4) Uani 1 1 d . . . . .
H2S1 H 0.5298 0.663 0.0965 0.084 Uiso 1 1 calc R U . . .
H2S2 H 0.4492 0.7124 0.0621 0.084 Uiso 1 1 calc R U . . .
H2S3 H 0.5517 0.7135 0.0351 0.084 Uiso 1 1 calc R U . . .
C1S C 0.4858(10) 0.6082(13) 0.0218(6) 0.069(5) Uani 1 1 d . . . . .
N1S N 0.4720(13) 0.5489(11) -0.0056(6) 0.103(6) Uani 1 1 d . . . . .
C42 C 0.5872(6) 0.4934(5) 0.1517(3) 0.0136(17) Uani 1 1 d D U . . .
C39 C 0.8459(8) 0.6220(7) 0.2829(6) 0.050(3) Uani 1 1 d D . . . .
C45 C 0.4001(9) 0.5098(7) 0.3076(6) 0.052(3) Uani 1 1 d D . . . .
H2 H 0.648(4) 0.458(6) 0.146(5) 0.063 Uiso 1 1 d D U . . .
H3 H 0.886(3) 0.635(6) 0.241(2) 0.063 Uiso 1 1 d D U . . .
H1 H 0.342(5) 0.549(6) 0.302(5) 0.063 Uiso 1 1 d D U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C2 2.044(7) . ?
Ir1 C21 2.051(8) . ?
Ir1 N4 2.053(6) . ?
Ir1 C1 2.055(8) . ?
Ir1 C3 2.062(7) . ?
Ir1 N3 2.069(6) . ?
La1 O8 2.443(5) . ?
La1 O9 2.461(5) . ?
La1 O7 2.475(7) . ?
La1 O4 2.573(6) . ?
La1 O1 2.601(6) . ?
La1 O5 2.604(6) . ?
La1 O3 2.624(6) . ?
La1 N2 2.629(7) 3_655 ?
La1 N1 2.655(7) . ?
La1 N5 3.006(7) . ?
La1 N6 3.040(7) . ?
N3 C13 1.339(9) . ?
N3 C9 1.365(9) . ?
N4 C31 1.350(10) . ?
N4 C27 1.377(10) . ?
O8 C42 1.261(9) . ?
O4 N5 1.279(9) . ?
N8 C42 1.311(10) . ?
N8 C44 1.450(11) . ?
N8 C43 1.466(11) . ?
O1 N6 1.267(9) . ?
O3 N6 1.265(9) . ?
O9 C45 1.247(14) . ?
O6 N5 1.227(9) . ?
C1 N1 1.160(10) . ?
N2 C2 1.164(9) . ?
N2 La1 2.629(7) 3_645 ?
C3 C4 1.393(11) . ?
C3 C8 1.402(10) . ?
C27 C28 1.412(9) . ?
C27 C26 1.469(10) . ?
C8 C7 1.413(11) . ?
C8 C9 1.464(10) . ?
C21 C22 1.390(10) . ?
C21 C26 1.393(10) . ?
C31 C30 1.384(10) . ?
C31 H31 0.95 . ?
O5 N5 1.239(9) . ?
C13 C12 1.375(10) . ?
C13 H13 0.95 . ?
C5 C6 1.383(12) . ?
C5 C4 1.409(11) . ?
C5 H5 0.95 . ?
C26 C25 1.399(11) . ?
C9 C10 1.395(10) . ?
O2 N6 1.218(9) . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C28 C29 1.375(11) . ?
C28 H28 0.95 . ?
C23 C24 1.378(12) . ?
C23 C22 1.390(11) . ?
C23 H23 0.95 . ?
C22 H22 0.95 . ?
C12 C11 1.412(11) . ?
C12 C17 1.501(11) . ?
C30 C29 1.419(11) . ?
C30 C35 1.496(11) . ?
N7 C39 1.346(14) . ?
N7 C40 1.427(15) . ?
N7 C41 1.434(13) . ?
C10 C11 1.375(11) . ?
C10 H10 0.95 . ?
O7 C39 1.181(12) . ?
C4 H4 0.95 . ?
C24 C25 1.358(12) . ?
C24 H24 0.95 . ?
C35 C34 1.547(11) . ?
C35 C36 1.574(11) . ?
C35 H35 1 . ?
C17 C16 1.566(11) . ?
C17 C18 1.588(11) . ?
C17 H17 1 . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C25 H25 0.95 . ?
C33 C32 1.531(12) . ?
C33 C34 1.534(12) . ?
C33 C36 1.540(12) . ?
C33 H33 1 . ?
C19 C18 1.516(12) . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C16 C15 1.551(13) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
C14 C11 1.508(11) . ?
C14 C15 1.522(12) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C29 C32 1.501(11) . ?
C6 C7 1.389(11) . ?
C6 H6 0.95 . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C37 C36 1.522(13) . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 C36 1.530(12) . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C7 H7 0.95 . ?
C20 C18 1.527(11) . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C18 C15 1.571(12) . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C15 H15 1 . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
N9 C45 1.319(14) . ?
N9 C46 1.364(17) . ?
N9 C47 1.438(17) . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
C2S C1S 1.41(2) . ?
C2S H2S1 0.98 . ?
C2S H2S2 0.98 . ?
C2S H2S3 0.98 . ?
C1S N1S 1.14(2) . ?
C42 H2 1.050(14) . ?
C39 H3 1.100(13) . ?
C45 H1 1.055(14) . ?

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
C2 Ir1 C21 88.2(3) . . ?
C2 Ir1 N4 93.1(3) . . ?
C21 Ir1 N4 79.9(3) . . ?
C2 Ir1 C1 92.8(3) . . ?
C21 Ir1 C1 174.5(3) . . ?
N4 Ir1 C1 94.6(3) . . ?
C2 Ir1 C3 171.9(3) . . ?
C21 Ir1 C3 86.7(3) . . ?
N4 Ir1 C3 92.3(3) . . ?
C1 Ir1 C3 92.9(3) . . ?
C2 Ir1 N3 94.1(2) . . ?
C21 Ir1 N3 93.0(2) . . ?
N4 Ir1 N3 169.8(2) . . ?
C1 Ir1 N3 92.3(3) . . ?
C3 Ir1 N3 79.9(3) . . ?
O8 La1 O9 76.9(2) . . ?
O8 La1 O7 108.8(2) . . ?
O9 La1 O7 141.1(2) . . ?
O8 La1 O4 127.49(19) . . ?
O9 La1 O4 139.35(19) . . ?
O7 La1 O4 68.3(2) . . ?
O8 La1 O1 140.50(18) . . ?
O9 La1 O1 75.4(2) . . ?
O7 La1 O1 77.8(2) . . ?
O4 La1 O1 91.6(2) . . ?
O8 La1 O5 79.78(19) . . ?
O9 La1 O5 146.66(19) . . ?
O7 La1 O5 69.5(2) . . ?
O4 La1 O5 49.14(18) . . ?
O1 La1 O5 135.69(19) . . ?
O8 La1 O3 142.5(2) . . ?
O9 La1 O3 72.7(2) . . ?
O7 La1 O3 108.6(3) . . ?
O4 La1 O3 70.03(19) . . ?
O1 La1 O3 48.65(18) . . ?
O5 La1 O3 115.88(19) . . ?
O8 La1 N2 79.2(2) . 3_655 ?
O9 La1 N2 79.0(2) . 3_655 ?
O7 La1 N2 139.6(2) . 3_655 ?
O4 La1 N2 75.7(2) . 3_655 ?
O1 La1 N2 121.70(19) . 3_655 ?
O5 La1 N2 73.41(19) . 3_655 ?
O3 La1 N2 74.0(2) . 3_655 ?
O8 La1 N1 73.1(2) . . ?
O9 La1 N1 74.6(2) . . ?
O7 La1 N1 70.8(2) . . ?
O4 La1 N1 138.5(2) . . ?
O1 La1 N1 72.8(2) . . ?
O5 La1 N1 120.4(2) . . ?
O3 La1 N1 117.9(2) . . ?
N2 La1 N1 145.2(2) 3_655 . ?
O8 La1 N5 103.6(2) . . ?
O9 La1 N5 152.37(19) . . ?
O7 La1 N5 65.6(2) . . ?
O4 La1 N5 25.00(19) . . ?
O1 La1 N5 114.0(2) . . ?
O5 La1 N5 24.19(18) . . ?
O3 La1 N5 93.8(2) . . ?
N2 La1 N5 74.0(2) 3_655 . ?
N1 La1 N5 132.5(2) . . ?
O8 La1 N6 147.2(2) . . ?
O9 La1 N6 70.4(2) . . ?
O7 La1 N6 94.9(2) . . ?
O4 La1 N6 81.9(2) . . ?
O1 La1 N6 24.40(18) . . ?
O5 La1 N6 131.0(2) . . ?
O3 La1 N6 24.41(19) . . ?
N2 La1 N6 97.5(2) 3_655 . ?
N1 La1 N6 94.7(2) . . ?
N5 La1 N6 106.9(2) . . ?
C13 N3 C9 120.1(6) . . ?
C13 N3 Ir1 124.5(5) . . ?
C9 N3 Ir1 115.3(5) . . ?
C31 N4 C27 119.0(6) . . ?
C31 N4 Ir1 125.3(5) . . ?
C27 N4 Ir1 115.4(5) . . ?
C42 O8 La1 127.3(5) . . ?
N5 O4 La1 96.8(5) . . ?
C42 N8 C44 119.4(7) . . ?
C42 N8 C43 123.0(7) . . ?
C44 N8 C43 117.7(7) . . ?
N6 O1 La1 97.6(5) . . ?
N6 O3 La1 96.6(5) . . ?
C45 O9 La1 141.5(7) . . ?
N1 C1 Ir1 176.0(7) . . ?
C2 N2 La1 167.7(6) . 3_645 ?
C4 C3 C8 117.4(7) . . ?
C4 C3 Ir1 128.5(6) . . ?
C8 C3 Ir1 113.9(5) . . ?
N4 C27 C28 119.1(7) . . ?
N4 C27 C26 114.4(6) . . ?
C28 C27 C26 126.5(7) . . ?
N2 C2 Ir1 173.9(6) . . ?
C1 N1 La1 167.5(6) . . ?
C3 C8 C7 122.0(7) . . ?
C3 C8 C9 115.6(7) . . ?
C7 C8 C9 122.2(7) . . ?
C22 C21 C26 116.7(7) . . ?
C22 C21 Ir1 128.7(5) . . ?
C26 C21 Ir1 114.5(5) . . ?
N4 C31 C30 123.6(7) . . ?
N4 C31 H31 118.2 . . ?
C30 C31 H31 118.2 . . ?
N5 O5 La1 96.4(4) . . ?
N3 C13 C12 122.2(7) . . ?
N3 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
O6 N5 O5 122.3(7) . . ?
O6 N5 O4 120.2(8) . . ?
O5 N5 O4 117.5(7) . . ?
O6 N5 La1 176.3(6) . . ?
O5 N5 La1 59.4(4) . . ?
O4 N5 La1 58.2(4) . . ?
C6 C5 C4 120.4(8) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C21 C26 C25 121.7(7) . . ?
C21 C26 C27 115.3(7) . . ?
C25 C26 C27 123.0(7) . . ?
N3 C9 C10 119.1(7) . . ?
N3 C9 C8 115.3(6) . . ?
C10 C9 C8 125.6(7) . . ?
O2 N6 O3 121.9(8) . . ?
O2 N6 O1 121.7(8) . . ?
O3 N6 O1 116.4(7) . . ?
O2 N6 La1 173.9(6) . . ?
O3 N6 La1 59.0(4) . . ?
O1 N6 La1 58.0(4) . . ?
N8 C43 H43A 109.5 . . ?
N8 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N8 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C29 C28 C27 122.2(7) . . ?
C29 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
C24 C23 C22 119.6(8) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C22 C21 121.8(8) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C13 C12 C11 119.5(7) . . ?
C13 C12 C17 123.7(7) . . ?
C11 C12 C17 116.7(7) . . ?
C31 C30 C29 118.7(7) . . ?
C31 C30 C35 124.2(7) . . ?
C29 C30 C35 117.0(7) . . ?
C39 N7 C40 120.1(10) . . ?
C39 N7 C41 118.2(11) . . ?
C40 N7 C41 121.3(11) . . ?
C11 C10 C9 122.0(8) . . ?
C11 C10 H10 119 . . ?
C9 C10 H10 119 . . ?
C39 O7 La1 148.3(8) . . ?
C3 C4 C5 121.1(8) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C25 C24 C23 120.5(8) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C30 C35 C34 105.7(7) . . ?
C30 C35 C36 110.7(7) . . ?
C34 C35 C36 86.9(6) . . ?
C30 C35 H35 116.5 . . ?
C34 C35 H35 116.5 . . ?
C36 C35 H35 116.5 . . ?
C12 C17 C16 107.0(7) . . ?
C12 C17 C18 109.0(7) . . ?
C16 C17 C18 86.5(6) . . ?
C12 C17 H17 116.8 . . ?
C16 C17 H17 116.8 . . ?
C18 C17 H17 116.8 . . ?
N8 C44 H44A 109.5 . . ?
N8 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N8 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C24 C25 C26 119.6(8) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C32 C33 C34 109.5(7) . . ?
C32 C33 C36 112.0(7) . . ?
C34 C33 C36 88.6(7) . . ?
C32 C33 H33 114.7 . . ?
C34 C33 H33 114.7 . . ?
C36 C33 H33 114.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C16 C17 86.8(6) . . ?
C15 C16 H16A 114.2 . . ?
C17 C16 H16A 114.2 . . ?
C15 C16 H16B 114.2 . . ?
C17 C16 H16B 114.2 . . ?
H16A C16 H16B 111.3 . . ?
C33 C34 C35 85.9(6) . . ?
C33 C34 H34A 114.3 . . ?
C35 C34 H34A 114.3 . . ?
C33 C34 H34B 114.3 . . ?
C35 C34 H34B 114.3 . . ?
H34A C34 H34B 111.5 . . ?
C11 C14 C15 111.2(7) . . ?
C11 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C11 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108 . . ?
C28 C29 C30 117.5(7) . . ?
C28 C29 C32 125.1(7) . . ?
C30 C29 C32 117.4(7) . . ?
C5 C6 C7 120.1(7) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C29 C32 C33 110.5(7) . . ?
C29 C32 H32A 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C10 C11 C12 117.0(7) . . ?
C10 C11 C14 124.7(7) . . ?
C12 C11 C14 118.2(7) . . ?
C37 C36 C38 108.0(8) . . ?
C37 C36 C33 120.2(8) . . ?
C38 C36 C33 112.4(7) . . ?
C37 C36 C35 118.6(7) . . ?
C38 C36 C35 111.4(7) . . ?
C33 C36 C35 84.7(6) . . ?
C6 C7 C8 118.9(7) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C18 C20 109.4(7) . . ?
C19 C18 C15 118.1(8) . . ?
C20 C18 C15 112.4(7) . . ?
C19 C18 C17 118.5(7) . . ?
C20 C18 C17 111.2(7) . . ?
C15 C18 C17 85.4(6) . . ?
N7 C40 H40A 109.5 . . ?
N7 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N7 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C14 C15 C16 108.6(7) . . ?
C14 C15 C18 111.2(7) . . ?
C16 C15 C18 87.6(7) . . ?
C14 C15 H15 115.4 . . ?
C16 C15 H15 115.4 . . ?
C18 C15 H15 115.4 . . ?
N7 C41 H41A 109.5 . . ?
N7 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N7 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C45 N9 C46 121.8(13) . . ?
C45 N9 C47 119.7(13) . . ?
C46 N9 C47 118.0(11) . . ?
N9 C46 H46A 109.5 . . ?
N9 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N9 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N9 C47 H47A 109.5 . . ?
N9 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N9 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
N1S C1S C2S 177.8(19) . . ?
O8 C42 N8 125.4(8) . . ?
O8 C42 H2 124(6) . . ?
N8 C42 H2 111(6) . . ?
O7 C39 N7 125.7(11) . . ?
O7 C39 H3 132(2) . . ?
N7 C39 H3 103(2) . . ?
O9 C45 N9 122.9(12) . . ?
O9 C45 H1 125(7) . . ?
N9 C45 H1 112(7) . . ?



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

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2297257'
loop_
_audit_author_name
_audit_author_address
'Jan Rzepiela'
;Faculty of Chemistry, Jagiellonian University
Poland
;
_audit_update_record             
;
2023-09-25 deposited with the CCDC.	2024-01-12 downloaded from the CCDC.
;

_audit_creation_date             2022-02-15T18:57:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C18  H19  N'
_chemical_formula_sum            'C18 H19 N'
_chemical_formula_weight         249.34
_chemical_absolute_configuration syn

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_Int_Tables_number      5
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   17.8175(6)
_cell_length_b                   6.2588(2)
_cell_length_c                   12.4934(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.7720(10)
_cell_angle_gamma                90
_cell_volume                     1390.20(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9428
_cell_measurement_theta_min      2.901
_cell_measurement_theta_max      27.127
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             536

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   multi-scan
_shelx_estimated_absorpt_T_min   0.974
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_T_min  0.7081
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_number            9428
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.901
_diffrn_reflns_theta_max         27.127
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_coverage         0.825
_reflns_number_total             3054
_reflns_number_gt                2933
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0553P)²+0.6118P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3054
_refine_ls_number_parameters     172
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.0995
_refine_ls_wR_factor_gt          0.0988
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 1230 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.037

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'

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
N1 N 0.31237(9) 0.3077(3) 0.38271(12) 0.0158(3) Uani 1 1 d . . . . .
C11 C 0.31349(10) 0.2261(3) 0.48210(15) 0.0153(4) Uani 1 1 d . . . . .
H11 H 0.2912 0.09 0.491 0.018 Uiso 1 1 calc R U . . .
C7 C 0.34410(10) 0.5007(3) 0.36986(15) 0.0144(4) Uani 1 1 d . . . . .
C8 C 0.37759(10) 0.6145(3) 0.45687(15) 0.0151(4) Uani 1 1 d . . . . .
H8 H 0.3996 0.7503 0.4458 0.018 Uiso 1 1 calc R U . . .
C10 C 0.34519(10) 0.3282(3) 0.57259(14) 0.0135(4) Uani 1 1 d . . . . .
C6 C 0.34339(10) 0.5804(3) 0.25724(15) 0.0158(4) Uani 1 1 d . . . . .
C15 C 0.34452(10) 0.2438(3) 0.68552(15) 0.0153(4) Uani 1 1 d . . . . .
H15 H 0.3184 0.1043 0.6948 0.018 Uiso 1 1 calc R U . . .
C9 C 0.37863(10) 0.5285(3) 0.55906(15) 0.0146(4) Uani 1 1 d . . . . .
C16 C 0.42512(11) 0.2669(3) 0.74278(15) 0.0168(4) Uani 1 1 d . . . . .
C18 C 0.49326(10) 0.2153(3) 0.67990(17) 0.0199(4) Uani 1 1 d . . . . .
H18A H 0.4892 0.2916 0.6113 0.03 Uiso 1 1 calc R U . . .
H18B H 0.5392 0.2601 0.7213 0.03 Uiso 1 1 calc R U . . .
H18C H 0.4952 0.0612 0.6667 0.03 Uiso 1 1 calc R U . . .
C12 C 0.41466(12) 0.6383(3) 0.65799(15) 0.0187(4) Uani 1 1 d . . . . .
H12A H 0.392 0.7815 0.6655 0.022 Uiso 1 1 calc R U . . .
H12B H 0.4691 0.6573 0.6497 0.022 Uiso 1 1 calc R U . . .
C13 C 0.40335(12) 0.5062(3) 0.75887(15) 0.0193(4) Uani 1 1 d . . . . .
H13 H 0.4235 0.5721 0.8278 0.023 Uiso 1 1 calc R U . . .
C5 C 0.36811(12) 0.7846(4) 0.23227(16) 0.0226(5) Uani 1 1 d . . . . .
H5 H 0.3841 0.8797 0.2885 0.027 Uiso 1 1 calc R U . . .
C17 C 0.43222(12) 0.1465(4) 0.84985(16) 0.0231(4) Uani 1 1 d . . . . .
H17A H 0.3886 0.1787 0.8909 0.035 Uiso 1 1 calc R U . . .
H17B H 0.4343 -0.0075 0.8362 0.035 Uiso 1 1 calc R U . . .
H17C H 0.4783 0.1914 0.8909 0.035 Uiso 1 1 calc R U . . .
C14 C 0.31982(12) 0.4333(3) 0.75635(15) 0.0206(4) Uani 1 1 d . . . . .
H14A H 0.2839 0.5334 0.7191 0.025 Uiso 1 1 calc R U . . .
H14B H 0.3028 0.39 0.827 0.025 Uiso 1 1 calc R U . . .
C4 C 0.36969(13) 0.8515(4) 0.12605(18) 0.0273(5) Uani 1 1 d . . . . .
H4 H 0.3873 0.9906 0.1104 0.033 Uiso 1 1 calc R U . . .
C1 C 0.31842(14) 0.4475(4) 0.17309(17) 0.0269(5) Uani 1 1 d . . . . .
H1 H 0.3004 0.3086 0.1883 0.032 Uiso 1 1 calc R U . . .
C3 C 0.34582(13) 0.7163(4) 0.04342(17) 0.0290(5) Uani 1 1 d . . . . .
H3 H 0.3475 0.7609 -0.0291 0.035 Uiso 1 1 calc R U . . .
C2 C 0.31936(16) 0.5144(4) 0.06739(18) 0.0354(6) Uani 1 1 d . . . . .
H2 H 0.3018 0.4216 0.011 0.042 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
N1 C11 1.342(2) . ?
N1 C7 1.347(3) . ?
C11 C10 1.386(3) . ?
C11 H11 0.95 . ?
C7 C8 1.400(3) . ?
C7 C6 1.492(3) . ?
C8 C9 1.384(3) . ?
C8 H8 0.95 . ?
C10 C9 1.403(3) . ?
C10 C15 1.507(2) . ?
C6 C1 1.391(3) . ?
C6 C5 1.394(3) . ?
C15 C14 1.560(3) . ?
C15 C16 1.568(3) . ?
C15 H15 1 . ?
C9 C12 1.519(3) . ?
C16 C18 1.523(3) . ?
C16 C17 1.533(3) . ?
C16 C13 1.564(3) . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C12 C13 1.532(3) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 C14 1.555(3) . ?
C13 H13 1 . ?
C5 C4 1.394(3) . ?
C5 H5 0.95 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C4 C3 1.380(3) . ?
C4 H4 0.95 . ?
C1 C2 1.387(3) . ?
C1 H1 0.95 . ?
C3 C2 1.388(4) . ?
C3 H3 0.95 . ?
C2 H2 0.95 . ?

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
C11 N1 C7 118.07(16) . . ?
N1 C11 C10 124.06(18) . . ?
N1 C11 H11 118 . . ?
C10 C11 H11 118 . . ?
N1 C7 C8 121.61(17) . . ?
N1 C7 C6 115.76(17) . . ?
C8 C7 C6 122.60(17) . . ?
C9 C8 C7 119.85(18) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C11 C10 C9 117.84(17) . . ?
C11 C10 C15 125.05(17) . . ?
C9 C10 C15 117.08(16) . . ?
C1 C6 C5 118.01(18) . . ?
C1 C6 C7 119.67(18) . . ?
C5 C6 C7 122.31(18) . . ?
C10 C15 C14 106.54(16) . . ?
C10 C15 C16 109.35(14) . . ?
C14 C15 C16 87.44(15) . . ?
C10 C15 H15 116.5 . . ?
C14 C15 H15 116.5 . . ?
C16 C15 H15 116.5 . . ?
C8 C9 C10 118.57(17) . . ?
C8 C9 C12 123.64(18) . . ?
C10 C9 C12 117.79(17) . . ?
C18 C16 C17 108.86(16) . . ?
C18 C16 C13 118.81(16) . . ?
C17 C16 C13 111.43(16) . . ?
C18 C16 C15 118.83(16) . . ?
C17 C16 C15 111.92(15) . . ?
C13 C16 C15 85.37(14) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C9 C12 C13 110.73(17) . . ?
C9 C12 H12A 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C12 C13 C14 108.62(16) . . ?
C12 C13 C16 111.36(16) . . ?
C14 C13 C16 87.78(15) . . ?
C12 C13 H13 115.3 . . ?
C14 C13 H13 115.3 . . ?
C16 C13 H13 115.3 . . ?
C4 C5 C6 121.0(2) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C14 C15 85.95(15) . . ?
C13 C14 H14A 114.3 . . ?
C15 C14 H14A 114.3 . . ?
C13 C14 H14B 114.3 . . ?
C15 C14 H14B 114.3 . . ?
H14A C14 H14B 111.5 . . ?
C3 C4 C5 120.3(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C2 C1 C6 121.1(2) . . ?
C2 C1 H1 119.5 . . ?
C6 C1 H1 119.5 . . ?
C4 C3 C2 119.3(2) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C1 C2 C3 120.4(2) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?



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

data_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2297255'
loop_
_audit_author_name
_audit_author_address
'Jan Rzepiela'
;Faculty of Chemistry, Jagiellonian University
Poland
;
_audit_update_record             
;
2023-09-25 deposited with the CCDC.	2024-01-12 downloaded from the CCDC.
;

_audit_creation_date             2022-02-15T19:33:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C38 H36 Ir N4, C16 H36 N, 2(C2 H3 N)'
_chemical_formula_sum            'C58 H78 Ir N7'
_chemical_formula_weight         1065.47
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.624(3)
_cell_length_b                   14.206(2)
_cell_length_c                   27.254(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5275.0(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    61588
_cell_measurement_theta_min      2.554
_cell_measurement_theta_max      25.027
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2208

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.575
_exptl_absorpt_correction_type   multi-scan
_shelx_estimated_absorpt_T_min   0.699
_shelx_estimated_absorpt_T_max   0.731
_exptl_absorpt_correction_T_min  0.6554
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_number            61588
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.554
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_coverage         0.8
_reflns_number_total             9286
_reflns_number_gt                8934
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0170P)²+3.6038P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9286
_refine_ls_number_parameters     597
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0524
_refine_ls_wR_factor_gt          0.0518
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 3821 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(3)
_refine_diff_density_max         0.907
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.075

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
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'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.54854(2) 0.47429(2) 0.43232(2) 0.01306(6) Uani 1 1 d . . . . .
N4 N 0.6153(3) 0.5230(4) 0.37003(14) 0.0166(9) Uani 1 1 d . . . . .
N3 N 0.4704(3) 0.4105(3) 0.48761(15) 0.0154(10) Uani 1 1 d . . . . .
C26 C 0.4517(5) 0.5574(3) 0.34732(17) 0.0178(11) Uani 1 1 d . . . . .
C21 C 0.4285(3) 0.5229(4) 0.39471(18) 0.0159(11) Uani 1 1 d . . . . .
C3 C 0.5246(4) 0.3446(3) 0.40119(18) 0.0142(12) Uani 1 1 d . . . . .
C27 C 0.5549(4) 0.5555(3) 0.33399(17) 0.0167(11) Uani 1 1 d . . . . .
C2 C 0.6773(4) 0.4362(4) 0.46531(18) 0.0137(11) Uani 1 1 d . . . . .
C13 C 0.4552(4) 0.4475(3) 0.53256(17) 0.0182(11) Uani 1 1 d . . . . .
H13 H 0.4793 0.509 0.5392 0.022 Uiso 1 1 calc R U . . .
N5 N 0.3574(3) 0.8470(3) 0.44637(15) 0.0177(10) Uani 1 1 d . . . . .
N1 N 0.5671(3) 0.6732(3) 0.48616(17) 0.0226(11) Uani 1 1 d . . . . .
C8 C 0.4641(4) 0.2852(3) 0.4294(2) 0.0185(10) Uani 1 1 d . . . . .
C30 C 0.7542(4) 0.5375(4) 0.31693(18) 0.0231(12) Uani 1 1 d . . . . .
C9 C 0.4373(4) 0.3217(3) 0.47818(19) 0.0172(11) Uani 1 1 d . . . . .
N2 N 0.7528(3) 0.4203(3) 0.48279(17) 0.0231(10) Uani 1 1 d . . . . .
C12 C 0.4062(3) 0.4001(3) 0.5692(2) 0.0188(11) Uani 1 1 d . . . . .
C31 C 0.7124(4) 0.5149(4) 0.36121(18) 0.0200(12) Uani 1 1 d . . . . .
H31 H 0.7537 0.4926 0.3868 0.024 Uiso 1 1 calc R U . . .
C11 C 0.3681(4) 0.3101(4) 0.55906(19) 0.0199(12) Uani 1 1 d . . . . .
C10 C 0.3847(4) 0.2724(4) 0.5135(2) 0.0224(13) Uani 1 1 d . . . . .
H10 H 0.3599 0.2116 0.506 0.027 Uiso 1 1 calc R U . . .
C4 C 0.5540(4) 0.3099(4) 0.35575(18) 0.0192(11) Uani 1 1 d . . . . .
H4 H 0.5956 0.3475 0.3358 0.023 Uiso 1 1 calc R U . . .
C22 C 0.3298(4) 0.5262(4) 0.40912(19) 0.0217(11) Uani 1 1 d . . . . .
H22 H 0.3121 0.5041 0.4408 0.026 Uiso 1 1 calc R U . . .
C28 C 0.5949(4) 0.5806(4) 0.2885(2) 0.0241(13) Uani 1 1 d . . . . .
H28 H 0.5533 0.6055 0.2638 0.029 Uiso 1 1 calc R U . . .
C17 C 0.3910(4) 0.4374(4) 0.6202(2) 0.0216(13) Uani 1 1 d . . . . .
H17 H 0.421 0.5 0.6277 0.026 Uiso 1 1 calc R U . . .
C23 C 0.2569(4) 0.5609(4) 0.3782(2) 0.0251(14) Uani 1 1 d . . . . .
H23 H 0.1906 0.563 0.389 0.03 Uiso 1 1 calc R U . . .
C42 C 0.4145(4) 0.8060(4) 0.40380(19) 0.0194(12) Uani 1 1 d . . . . .
H42A H 0.3785 0.7504 0.3913 0.023 Uiso 1 1 calc R U . . .
H42B H 0.4787 0.7836 0.4162 0.023 Uiso 1 1 calc R U . . .
C52 C 0.2755(4) 0.7115(4) 0.5620(2) 0.0277(13) Uani 1 1 d . . . . .
H52A H 0.3319 0.6683 0.5662 0.033 Uiso 1 1 calc R U . . .
H52B H 0.2246 0.6781 0.5428 0.033 Uiso 1 1 calc R U . . .
C25 C 0.3767(4) 0.5905(4) 0.3159(2) 0.0229(13) Uani 1 1 d . . . . .
H25 H 0.3927 0.6115 0.2838 0.027 Uiso 1 1 calc R U . . .
N6 N 0.6960(5) 0.4007(5) 0.6111(2) 0.0490(17) Uani 1 1 d . . . . .
C44 C 0.0946(4) 0.8512(4) 0.3898(2) 0.0259(13) Uani 1 1 d . . . . .
H44A H 0.0617 0.8763 0.4194 0.031 Uiso 1 1 calc R U . . .
H44B H 0.106 0.9045 0.367 0.031 Uiso 1 1 calc R U . . .
C7 C 0.4332(4) 0.1970(4) 0.4122(2) 0.0238(13) Uani 1 1 d . . . . .
H7 H 0.3923 0.1584 0.4321 0.029 Uiso 1 1 calc R U . . .
C1 C 0.5604(4) 0.6013(3) 0.46619(17) 0.0124(10) Uani 1 1 d . . . . .
C54 C 0.3476(4) 0.7686(4) 0.4844(2) 0.0210(12) Uani 1 1 d . . . . .
H54A H 0.3036 0.7195 0.4709 0.025 Uiso 1 1 calc R U . . .
H54B H 0.413 0.7395 0.4892 0.025 Uiso 1 1 calc R U . . .
C24 C 0.2811(4) 0.5927(4) 0.3315(2) 0.0251(14) Uani 1 1 d . . . . .
H24 H 0.2313 0.6159 0.3103 0.03 Uiso 1 1 calc R U . . .
C41 C 0.4329(4) 0.8726(4) 0.36132(19) 0.0235(13) Uani 1 1 d . . . . .
H41A H 0.3697 0.9 0.3505 0.028 Uiso 1 1 calc R U . . .
H41B H 0.4756 0.9248 0.3725 0.028 Uiso 1 1 calc R U . . .
C29 C 0.6936(4) 0.5697(4) 0.2791(2) 0.0234(13) Uani 1 1 d . . . . .
C45 C 0.1928(4) 0.8085(4) 0.4042(2) 0.0257(14) Uani 1 1 d . . . . .
H45A H 0.1818 0.754 0.4262 0.031 Uiso 1 1 calc R U . . .
H45B H 0.2272 0.7858 0.3745 0.031 Uiso 1 1 calc R U . . .
C46 C 0.2556(4) 0.8808(4) 0.4301(2) 0.0217(11) Uani 1 1 d . . . . .
H46A H 0.2197 0.9031 0.4595 0.026 Uiso 1 1 calc R U . . .
H46B H 0.2642 0.9355 0.408 0.026 Uiso 1 1 calc R U . . .
C53 C 0.3088(4) 0.7980(4) 0.5338(2) 0.0208(12) Uani 1 1 d . . . . .
H53A H 0.2529 0.8417 0.5295 0.025 Uiso 1 1 calc R U . . .
H53B H 0.3607 0.8311 0.5525 0.025 Uiso 1 1 calc R U . . .
C5 C 0.5243(4) 0.2216(4) 0.3384(2) 0.0227(13) Uani 1 1 d . . . . .
H5 H 0.5466 0.1997 0.3074 0.027 Uiso 1 1 calc R U . . .
C36 C 0.8742(4) 0.4736(6) 0.2558(2) 0.0340(15) Uani 1 1 d . . . . .
C33 C 0.8504(5) 0.5691(5) 0.2315(2) 0.0326(15) Uani 1 1 d . . . . .
H33 H 0.8868 0.5823 0.2004 0.039 Uiso 1 1 calc R U . . .
C35 C 0.8619(4) 0.5280(5) 0.30573(19) 0.0323(13) Uani 1 1 d . . . . .
H35 H 0.9053 0.5079 0.3334 0.039 Uiso 1 1 calc R U . . .
C16 C 0.4158(4) 0.3551(4) 0.6562(2) 0.0256(14) Uani 1 1 d . . . . .
H16A H 0.4684 0.3125 0.6446 0.031 Uiso 1 1 calc R U . . .
H16B H 0.4269 0.3751 0.6906 0.031 Uiso 1 1 calc R U . . .
C50 C 0.4089(4) 0.9322(4) 0.4679(2) 0.0205(12) Uani 1 1 d . . . . .
H50A H 0.3697 0.9554 0.496 0.025 Uiso 1 1 calc R U . . .
H50B H 0.4097 0.9826 0.4428 0.025 Uiso 1 1 calc R U . . .
C15 C 0.3101(4) 0.3197(4) 0.6455(2) 0.0253(13) Uani 1 1 d . . . . .
H15 H 0.276 0.2902 0.6742 0.03 Uiso 1 1 calc R U . . .
C40 C 0.4808(5) 0.8233(5) 0.3189(2) 0.0354(16) Uani 1 1 d . . . . .
H40A H 0.4359 0.774 0.3065 0.042 Uiso 1 1 calc R U . . .
H40B H 0.5413 0.7919 0.3305 0.042 Uiso 1 1 calc R U . . .
C51 C 0.2341(6) 0.7367(5) 0.6123(2) 0.0401(17) Uani 1 1 d . . . . .
H51A H 0.2136 0.6792 0.6293 0.06 Uiso 1 1 calc R U . . .
H51B H 0.2848 0.7687 0.6317 0.06 Uiso 1 1 calc R U . . .
H51C H 0.1775 0.7786 0.6083 0.06 Uiso 1 1 calc R U . . .
C19 C 0.2558(4) 0.4759(5) 0.6826(2) 0.0321(13) Uani 1 1 d . . . . .
H19A H 0.3056 0.4623 0.7075 0.048 Uiso 1 1 calc R U . . .
H19B H 0.2543 0.5438 0.6762 0.048 Uiso 1 1 calc R U . . .
H19C H 0.1913 0.4554 0.6944 0.048 Uiso 1 1 calc R U . . .
C43 C 0.0280(4) 0.7799(5) 0.3653(3) 0.0381(16) Uani 1 1 d . . . . .
H43A H -0.0343 0.8101 0.3566 0.057 Uiso 1 1 calc R U . . .
H43B H 0.0597 0.7559 0.3355 0.057 Uiso 1 1 calc R U . . .
H43C H 0.0155 0.7277 0.3879 0.057 Uiso 1 1 calc R U . . .
C37 C 0.8088(5) 0.3889(5) 0.2461(2) 0.0382(17) Uani 1 1 d . . . . .
H37A H 0.7399 0.4067 0.2509 0.057 Uiso 1 1 calc R U . . .
H37B H 0.8183 0.3673 0.2123 0.057 Uiso 1 1 calc R U . . .
H37C H 0.8259 0.338 0.2689 0.057 Uiso 1 1 calc R U . . .
C49 C 0.5137(4) 0.9156(4) 0.4853(2) 0.0245(13) Uani 1 1 d . . . . .
H49A H 0.5568 0.9046 0.4566 0.029 Uiso 1 1 calc R U . . .
H49B H 0.5159 0.8587 0.5062 0.029 Uiso 1 1 calc R U . . .
C6 C 0.4624(5) 0.1665(4) 0.3666(2) 0.0260(13) Uani 1 1 d . . . . .
H6 H 0.4401 0.1076 0.3544 0.031 Uiso 1 1 calc R U . . .
C55 C 0.6480(5) 0.2590(5) 0.5544(2) 0.0431(18) Uani 1 1 d . . . . .
H55A H 0.6567 0.2775 0.52 0.065 Uiso 1 1 calc R U . . .
H55B H 0.5795 0.241 0.56 0.065 Uiso 1 1 calc R U . . .
H55C H 0.6909 0.2055 0.5618 0.065 Uiso 1 1 calc R U . . .
C14 C 0.3105(5) 0.2601(4) 0.5991(2) 0.0273(14) Uani 1 1 d . . . . .
H14A H 0.2422 0.2493 0.588 0.033 Uiso 1 1 calc R U . . .
H14B H 0.3407 0.1981 0.6061 0.033 Uiso 1 1 calc R U . . .
C47 C 0.4991(4) 1.0143(4) 0.5630(2) 0.0336(13) Uani 1 1 d . . . . .
H47A H 0.5264 1.0695 0.5797 0.05 Uiso 1 1 calc R U . . .
H47B H 0.4288 1.0239 0.5572 0.05 Uiso 1 1 calc R U . . .
H47C H 0.5085 0.9584 0.5836 0.05 Uiso 1 1 calc R U . . .
C32 C 0.7402(5) 0.5867(5) 0.2294(2) 0.0331(15) Uani 1 1 d . . . . .
H32A H 0.7279 0.6525 0.2191 0.04 Uiso 1 1 calc R U . . .
H32B H 0.7101 0.5444 0.2048 0.04 Uiso 1 1 calc R U . . .
C57 C 0.7903(6) 0.1562(6) 0.6838(3) 0.060(2) Uani 1 1 d . . . . .
H57A H 0.7975 0.1683 0.719 0.091 Uiso 1 1 calc R U . . .
H57B H 0.8269 0.2038 0.6652 0.091 Uiso 1 1 calc R U . . .
H57C H 0.8161 0.0936 0.6761 0.091 Uiso 1 1 calc R U . . .
C56 C 0.6736(5) 0.3388(6) 0.5865(3) 0.0404(18) Uani 1 1 d . . . . .
C48 C 0.5511(4) 1.0003(4) 0.51425(19) 0.0273(13) Uani 1 1 d . . . . .
H48A H 0.6222 0.9922 0.5204 0.033 Uiso 1 1 calc R U . . .
H48B H 0.5426 1.0577 0.4941 0.033 Uiso 1 1 calc R U . . .
C20 C 0.2026(4) 0.4456(5) 0.5967(2) 0.0305(16) Uani 1 1 d . . . . .
H20A H 0.2182 0.4122 0.5662 0.046 Uiso 1 1 calc R U . . .
H20B H 0.1383 0.4251 0.6088 0.046 Uiso 1 1 calc R U . . .
H20C H 0.2012 0.5135 0.5905 0.046 Uiso 1 1 calc R U . . .
C39 C 0.5066(5) 0.8889(5) 0.2772(2) 0.0349(16) Uani 1 1 d . . . . .
H39A H 0.5374 0.853 0.2507 0.052 Uiso 1 1 calc R U . . .
H39B H 0.4468 0.9192 0.265 0.052 Uiso 1 1 calc R U . . .
H39C H 0.5523 0.9372 0.289 0.052 Uiso 1 1 calc R U . . .
C34 C 0.8924(5) 0.6176(6) 0.2779(2) 0.044(2) Uani 1 1 d . . . . .
H34A H 0.9641 0.6286 0.2769 0.053 Uiso 1 1 calc R U . . .
H34B H 0.8565 0.675 0.288 0.053 Uiso 1 1 calc R U . . .
N7 N 0.6100(6) 0.1633(6) 0.6608(3) 0.080(2) Uani 1 1 d . . . . .
C58 C 0.6924(6) 0.1605(5) 0.6712(3) 0.050(2) Uani 1 1 d . . . . .
C38 C 0.9810(5) 0.4439(6) 0.2481(3) 0.054(2) Uani 1 1 d . . . . .
H38A H 1.0243 0.4977 0.2542 0.08 Uiso 1 1 calc R U . . .
H38B H 0.9973 0.3928 0.2709 0.08 Uiso 1 1 calc R U . . .
H38C H 0.9898 0.422 0.2143 0.08 Uiso 1 1 calc R U . . .
C18 C 0.2809(4) 0.4236(4) 0.6353(2) 0.0233(13) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C1 2.033(5) . ?
Ir1 C2 2.044(5) . ?
Ir1 N4 2.047(4) . ?
Ir1 C21 2.050(5) . ?
Ir1 C3 2.055(5) . ?
Ir1 N3 2.055(4) . ?
N4 C31 1.350(6) . ?
N4 C27 1.362(6) . ?
N3 C13 1.349(6) . ?
N3 C9 1.364(6) . ?
C26 C25 1.413(8) . ?
C26 C21 1.417(7) . ?
C26 C27 1.452(8) . ?
C21 C22 1.402(7) . ?
C3 C4 1.392(7) . ?
C3 C8 1.408(7) . ?
C27 C28 1.400(7) . ?
C2 N2 1.155(6) . ?
C13 C12 1.377(7) . ?
C13 H13 0.95 . ?
N5 C42 1.514(6) . ?
N5 C50 1.518(7) . ?
N5 C54 1.528(7) . ?
N5 C46 1.533(6) . ?
N1 C1 1.161(6) . ?
C8 C7 1.402(7) . ?
C8 C9 1.474(7) . ?
C30 C31 1.373(7) . ?
C30 C29 1.398(7) . ?
C30 C35 1.506(7) . ?
C9 C10 1.390(7) . ?
C12 C11 1.408(7) . ?
C12 C17 1.501(8) . ?
C31 H31 0.95 . ?
C11 C10 1.370(8) . ?
C11 C14 1.521(7) . ?
C10 H10 0.95 . ?
C4 C5 1.400(7) . ?
C4 H4 0.95 . ?
C22 C23 1.394(8) . ?
C22 H22 0.95 . ?
C28 C29 1.378(8) . ?
C28 H28 0.95 . ?
C17 C16 1.564(8) . ?
C17 C18 1.569(7) . ?
C17 H17 1 . ?
C23 C24 1.390(8) . ?
C23 H23 0.95 . ?
C42 C41 1.517(7) . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C52 C53 1.518(8) . ?
C52 C51 1.525(8) . ?
C52 H52A 0.99 . ?
C52 H52B 0.99 . ?
C25 C24 1.370(8) . ?
C25 H25 0.95 . ?
N6 C56 1.146(9) . ?
C44 C43 1.515(8) . ?
C44 C45 1.521(8) . ?
C44 H44A 0.99 . ?
C44 H44B 0.99 . ?
C7 C6 1.377(8) . ?
C7 H7 0.95 . ?
C54 C53 1.506(7) . ?
C54 H54A 0.99 . ?
C54 H54B 0.99 . ?
C24 H24 0.95 . ?
C41 C40 1.502(8) . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C29 C32 1.514(8) . ?
C45 C46 1.513(8) . ?
C45 H45A 0.99 . ?
C45 H45B 0.99 . ?
C46 H46A 0.99 . ?
C46 H46B 0.99 . ?
C53 H53A 0.99 . ?
C53 H53B 0.99 . ?
C5 C6 1.384(8) . ?
C5 H5 0.95 . ?
C36 C37 1.522(10) . ?
C36 C38 1.530(9) . ?
C36 C33 1.544(10) . ?
C36 C35 1.573(9) . ?
C33 C32 1.523(9) . ?
C33 C34 1.550(9) . ?
C33 H33 1 . ?
C35 C34 1.538(10) . ?
C35 H35 1 . ?
C16 C15 1.554(8) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C50 C49 1.523(7) . ?
C50 H50A 0.99 . ?
C50 H50B 0.99 . ?
C15 C14 1.521(8) . ?
C15 C18 1.554(8) . ?
C15 H15 1 . ?
C40 C39 1.510(8) . ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
C51 H51A 0.98 . ?
C51 H51B 0.98 . ?
C51 H51C 0.98 . ?
C19 C18 1.526(8) . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C49 C48 1.527(8) . ?
C49 H49A 0.99 . ?
C49 H49B 0.99 . ?
C6 H6 0.95 . ?
C55 C56 1.474(10) . ?
C55 H55A 0.98 . ?
C55 H55B 0.98 . ?
C55 H55C 0.98 . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C47 C48 1.519(8) . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C57 C58 1.379(11) . ?
C57 H57A 0.98 . ?
C57 H57B 0.98 . ?
C57 H57C 0.98 . ?
C48 H48A 0.99 . ?
C48 H48B 0.99 . ?
C20 C18 1.530(8) . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
N7 C58 1.157(10) . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?

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
C1 Ir1 C2 88.1(2) . . ?
C1 Ir1 N4 92.4(2) . . ?
C2 Ir1 N4 94.19(18) . . ?
C1 Ir1 C21 89.5(2) . . ?
C2 Ir1 C21 173.6(2) . . ?
N4 Ir1 C21 79.96(18) . . ?
C1 Ir1 C3 174.8(2) . . ?
C2 Ir1 C3 94.61(19) . . ?
N4 Ir1 C3 91.8(2) . . ?
C21 Ir1 C3 88.2(2) . . ?
C1 Ir1 N3 95.72(18) . . ?
C2 Ir1 N3 90.29(19) . . ?
N4 Ir1 N3 170.89(17) . . ?
C21 Ir1 N3 95.87(18) . . ?
C3 Ir1 N3 79.92(18) . . ?
C31 N4 C27 119.5(4) . . ?
C31 N4 Ir1 123.7(4) . . ?
C27 N4 Ir1 116.4(3) . . ?
C13 N3 C9 118.7(4) . . ?
C13 N3 Ir1 125.0(3) . . ?
C9 N3 Ir1 116.2(3) . . ?
C25 C26 C21 120.3(5) . . ?
C25 C26 C27 123.7(5) . . ?
C21 C26 C27 116.0(5) . . ?
C22 C21 C26 117.3(5) . . ?
C22 C21 Ir1 129.5(4) . . ?
C26 C21 Ir1 113.2(4) . . ?
C4 C3 C8 116.2(5) . . ?
C4 C3 Ir1 129.7(4) . . ?
C8 C3 Ir1 113.9(4) . . ?
N4 C27 C28 119.3(5) . . ?
N4 C27 C26 114.2(4) . . ?
C28 C27 C26 126.4(5) . . ?
N2 C2 Ir1 175.4(5) . . ?
N3 C13 C12 122.9(5) . . ?
N3 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
C42 N5 C50 111.4(4) . . ?
C42 N5 C54 106.5(4) . . ?
C50 N5 C54 111.1(4) . . ?
C42 N5 C46 111.4(4) . . ?
C50 N5 C46 106.2(4) . . ?
C54 N5 C46 110.2(4) . . ?
C7 C8 C3 122.0(5) . . ?
C7 C8 C9 122.7(5) . . ?
C3 C8 C9 115.2(4) . . ?
C31 C30 C29 118.8(5) . . ?
C31 C30 C35 124.2(5) . . ?
C29 C30 C35 117.1(5) . . ?
N3 C9 C10 120.4(5) . . ?
N3 C9 C8 114.4(4) . . ?
C10 C9 C8 125.2(5) . . ?
C13 C12 C11 118.7(5) . . ?
C13 C12 C17 124.5(5) . . ?
C11 C12 C17 116.8(5) . . ?
N4 C31 C30 122.9(5) . . ?
N4 C31 H31 118.6 . . ?
C30 C31 H31 118.6 . . ?
C10 C11 C12 118.2(5) . . ?
C10 C11 C14 123.6(5) . . ?
C12 C11 C14 118.3(5) . . ?
C11 C10 C9 121.1(5) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C3 C4 C5 122.3(5) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
C23 C22 C21 121.7(5) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C29 C28 C27 121.2(5) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C12 C17 C16 106.8(5) . . ?
C12 C17 C18 109.3(4) . . ?
C16 C17 C18 87.0(4) . . ?
C12 C17 H17 116.6 . . ?
C16 C17 H17 116.6 . . ?
C18 C17 H17 116.6 . . ?
C24 C23 C22 120.0(5) . . ?
C24 C23 H23 120 . . ?
C22 C23 H23 120 . . ?
N5 C42 C41 115.4(4) . . ?
N5 C42 H42A 108.4 . . ?
C41 C42 H42A 108.4 . . ?
N5 C42 H42B 108.4 . . ?
C41 C42 H42B 108.4 . . ?
H42A C42 H42B 107.5 . . ?
C53 C52 C51 112.0(5) . . ?
C53 C52 H52A 109.2 . . ?
C51 C52 H52A 109.2 . . ?
C53 C52 H52B 109.2 . . ?
C51 C52 H52B 109.2 . . ?
H52A C52 H52B 107.9 . . ?
C24 C25 C26 120.5(5) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C43 C44 C45 111.9(5) . . ?
C43 C44 H44A 109.2 . . ?
C45 C44 H44A 109.2 . . ?
C43 C44 H44B 109.2 . . ?
C45 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
C6 C7 C8 119.7(5) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
N1 C1 Ir1 179.1(4) . . ?
C53 C54 N5 115.8(4) . . ?
C53 C54 H54A 108.3 . . ?
N5 C54 H54A 108.3 . . ?
C53 C54 H54B 108.3 . . ?
N5 C54 H54B 108.3 . . ?
H54A C54 H54B 107.4 . . ?
C25 C24 C23 120.1(5) . . ?
C25 C24 H24 120 . . ?
C23 C24 H24 120 . . ?
C40 C41 C42 111.6(5) . . ?
C40 C41 H41A 109.3 . . ?
C42 C41 H41A 109.3 . . ?
C40 C41 H41B 109.3 . . ?
C42 C41 H41B 109.3 . . ?
H41A C41 H41B 108 . . ?
C28 C29 C30 118.3(5) . . ?
C28 C29 C32 124.0(5) . . ?
C30 C29 C32 117.7(5) . . ?
C46 C45 C44 110.3(5) . . ?
C46 C45 H45A 109.6 . . ?
C44 C45 H45A 109.6 . . ?
C46 C45 H45B 109.6 . . ?
C44 C45 H45B 109.6 . . ?
H45A C45 H45B 108.1 . . ?
C45 C46 N5 115.7(4) . . ?
C45 C46 H46A 108.4 . . ?
N5 C46 H46A 108.4 . . ?
C45 C46 H46B 108.4 . . ?
N5 C46 H46B 108.4 . . ?
H46A C46 H46B 107.4 . . ?
C54 C53 C52 109.4(5) . . ?
C54 C53 H53A 109.8 . . ?
C52 C53 H53A 109.8 . . ?
C54 C53 H53B 109.8 . . ?
C52 C53 H53B 109.8 . . ?
H53A C53 H53B 108.2 . . ?
C6 C5 C4 119.7(5) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C37 C36 C38 108.3(7) . . ?
C37 C36 C33 119.8(5) . . ?
C38 C36 C33 112.5(6) . . ?
C37 C36 C35 118.5(5) . . ?
C38 C36 C35 110.8(5) . . ?
C33 C36 C35 85.3(6) . . ?
C32 C33 C36 111.5(5) . . ?
C32 C33 C34 108.7(5) . . ?
C36 C33 C34 87.8(5) . . ?
C32 C33 H33 115.2 . . ?
C36 C33 H33 115.2 . . ?
C34 C33 H33 115.2 . . ?
C30 C35 C34 106.8(6) . . ?
C30 C35 C36 108.8(5) . . ?
C34 C35 C36 87.2(5) . . ?
C30 C35 H35 116.7 . . ?
C34 C35 H35 116.7 . . ?
C36 C35 H35 116.7 . . ?
C15 C16 C17 85.6(4) . . ?
C15 C16 H16A 114.4 . . ?
C17 C16 H16A 114.4 . . ?
C15 C16 H16B 114.4 . . ?
C17 C16 H16B 114.4 . . ?
H16A C16 H16B 111.5 . . ?
N5 C50 C49 115.4(5) . . ?
N5 C50 H50A 108.4 . . ?
C49 C50 H50A 108.4 . . ?
N5 C50 H50B 108.4 . . ?
C49 C50 H50B 108.4 . . ?
H50A C50 H50B 107.5 . . ?
C14 C15 C16 109.5(5) . . ?
C14 C15 C18 112.4(5) . . ?
C16 C15 C18 87.9(4) . . ?
C14 C15 H15 114.7 . . ?
C16 C15 H15 114.7 . . ?
C18 C15 H15 114.7 . . ?
C41 C40 C39 113.1(5) . . ?
C41 C40 H40A 109 . . ?
C39 C40 H40A 109 . . ?
C41 C40 H40B 109 . . ?
C39 C40 H40B 109 . . ?
H40A C40 H40B 107.8 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C50 C49 C48 110.6(5) . . ?
C50 C49 H49A 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 108.1 . . ?
C7 C6 C5 120.0(5) . . ?
C7 C6 H6 120 . . ?
C5 C6 H6 120 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C15 C14 C11 109.8(5) . . ?
C15 C14 H14A 109.7 . . ?
C11 C14 H14A 109.7 . . ?
C15 C14 H14B 109.7 . . ?
C11 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C29 C32 C33 110.7(5) . . ?
C29 C32 H32A 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N6 C56 C55 178.3(8) . . ?
C47 C48 C49 113.6(5) . . ?
C47 C48 H48A 108.9 . . ?
C49 C48 H48A 108.9 . . ?
C47 C48 H48B 108.9 . . ?
C49 C48 H48B 108.9 . . ?
H48A C48 H48B 107.7 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C34 C33 86.3(5) . . ?
C35 C34 H34A 114.3 . . ?
C33 C34 H34A 114.3 . . ?
C35 C34 H34B 114.3 . . ?
C33 C34 H34B 114.3 . . ?
H34A C34 H34B 111.4 . . ?
N7 C58 C57 179.3(11) . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C19 C18 C20 108.9(5) . . ?
C19 C18 C15 111.7(5) . . ?
C20 C18 C15 119.7(5) . . ?
C19 C18 C17 112.1(5) . . ?
C20 C18 C17 117.5(4) . . ?
C15 C18 C17 85.4(4) . . ?



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

data_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2297258'
loop_
_audit_author_name
_audit_author_address
'Jan Rzepiela'
;Faculty of Chemistry, Jagiellonian University
Poland
;
_audit_update_record             
;
2023-09-25 deposited with the CCDC.	2024-01-12 downloaded from the CCDC.
;

_audit_creation_date             2022-02-15T20:55:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C38 H36 Ir N4, 2(C10 H21 N2), C2 H3 N, I'
_chemical_formula_sum            'C60 H81 I Ir N9'
_chemical_formula_weight         1247.43
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   9.5351(3)
_cell_length_b                   18.9523(5)
_cell_length_c                   30.5719(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5524.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    66980
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      25.027
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.5
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2536

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.023
_exptl_absorpt_correction_type   multi-scan
_shelx_estimated_absorpt_T_min   0.201
_shelx_estimated_absorpt_T_max   0.864
_exptl_absorpt_correction_T_min  0.4979
_exptl_absorpt_correction_T_max  0.7554
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_number            66980
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_coverage         0.79
_reflns_number_total             9746
_reflns_number_gt                9304
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0399P)²+21.8085P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9746
_refine_ls_number_parameters     645
_refine_ls_number_restraints     131
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.0979
_refine_ls_wR_factor_gt          0.0966
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_abs_structure_details 
;
 Flack x determined using 3846 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(4)
_refine_diff_density_max         0.85
_refine_diff_density_min         -1.531
_refine_diff_density_rms         0.121

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
I I -0.4742 1.8119 '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'

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 0.30278(4) 0.46089(2) 0.30604(2) 0.01844(10) Uani 1 1 d . . . . .
I1 I 0.43330(16) 0.08268(7) 0.43181(4) 0.0863(4) Uani 1 1 d . . . . .
C10 C -0.0490(11) 0.5183(6) 0.3830(4) 0.034(3) Uani 1 1 d . . . . .
H10 H -0.1471 0.5112 0.3798 0.041 Uiso 1 1 calc R U . . .
N2 N 0.5904(10) 0.5030(5) 0.3541(3) 0.039(2) Uani 1 1 d . . . . .
C5 C -0.0674(12) 0.3775(6) 0.2375(4) 0.036(3) Uani 1 1 d . . . . .
H5 H -0.0894 0.352 0.2117 0.043 Uiso 1 1 calc R U . . .
N6 N 0.1616(11) 0.1010(5) 0.3036(4) 0.054(3) Uani 1 1 d . . . . .
C29 C 0.4727(11) 0.4021(6) 0.1618(3) 0.026(2) Uani 1 1 d . . . . .
C30 C 0.4764(9) 0.3517(5) 0.1943(4) 0.0237(19) Uani 1 1 d . . . . .
N5 N 0.2338(12) 0.1789(6) 0.2388(4) 0.054(3) Uani 1 1 d . . . . .
C12 C 0.1451(11) 0.5668(6) 0.4208(3) 0.029(2) Uani 1 1 d . . . . .
C7 C -0.1431(10) 0.4322(5) 0.3042(4) 0.034(2) Uani 1 1 d . . . . .
H7 H -0.215 0.4456 0.3241 0.041 Uiso 1 1 calc R U . . .
C25 C 0.3181(12) 0.6120(5) 0.2029(3) 0.035(2) Uani 1 1 d . . . . .
H25 H 0.3453 0.609 0.1731 0.042 Uiso 1 1 calc R U . . .
C24 C 0.2674(13) 0.6747(6) 0.2194(4) 0.041(3) Uani 1 1 d . . . . .
H24 H 0.26 0.7149 0.2011 0.049 Uiso 1 1 calc R U . . .
C20 C 0.0603(15) 0.7180(7) 0.4265(5) 0.055(4) Uani 1 1 d . . . . .
H20A H 0.136 0.7497 0.4174 0.082 Uiso 1 1 calc R U . . .
H20B H -0.0232 0.7459 0.4338 0.082 Uiso 1 1 calc R U . . .
H20C H 0.038 0.6854 0.4026 0.082 Uiso 1 1 calc R U . . .
N4 N 0.3914(8) 0.4343(4) 0.2469(3) 0.0201(17) Uani 1 1 d . . . . .
C26 C 0.3297(10) 0.5529(5) 0.2301(3) 0.026(2) Uani 1 1 d . . . . .
N1 N 0.3314(14) 0.3099(6) 0.3516(3) 0.053(3) Uani 1 1 d . . . . .
C21 C 0.2869(10) 0.5548(5) 0.2737(3) 0.024(2) Uani 1 1 d . U . . .
C35 C 0.5230(11) 0.2794(6) 0.1809(3) 0.031(2) Uani 1 1 d . . . . .
H35 H 0.529 0.2433 0.2046 0.038 Uiso 1 1 calc R U . . .
C28 C 0.4267(11) 0.4695(6) 0.1727(3) 0.029(2) Uani 1 1 d . . . . .
H28 H 0.4243 0.5053 0.1509 0.035 Uiso 1 1 calc R U . . .
C1 C 0.3221(12) 0.3638(5) 0.3349(3) 0.030(2) Uani 1 1 d . . . . .
C11 C 0.0003(11) 0.5570(6) 0.4176(4) 0.033(3) Uani 1 1 d . . . . .
C34 C 0.6549(12) 0.2880(7) 0.1517(4) 0.039(3) Uani 1 1 d . . . . .
H34A H 0.716 0.3281 0.1599 0.046 Uiso 1 1 calc R U . . .
H34B H 0.7097 0.2441 0.1476 0.046 Uiso 1 1 calc R U . . .
C17 C 0.1976(15) 0.6091(6) 0.4591(4) 0.043(3) Uani 1 1 d . . . . .
H17 H 0.3014 0.6156 0.4612 0.052 Uiso 1 1 calc R U . . .
N3 N 0.1816(8) 0.4985(4) 0.3561(3) 0.0218(16) Uani 1 1 d . . . . .
C44 C 0.0844(13) 0.0789(6) 0.2623(4) 0.043(3) Uani 1 1 d . . . . .
H44A H -0.016 0.0917 0.2645 0.051 Uiso 1 1 calc R U . . .
H44B H 0.0914 0.0272 0.2583 0.051 Uiso 1 1 calc R U . . .
C36 C 0.4425(14) 0.2568(6) 0.1383(4) 0.041(3) Uani 1 1 d . . . . .
C32 C 0.5106(13) 0.3818(6) 0.1151(3) 0.037(3) Uani 1 1 d . . . . .
H32A H 0.5897 0.4112 0.1047 0.044 Uiso 1 1 calc R U . . .
H32B H 0.4294 0.3901 0.0956 0.044 Uiso 1 1 calc R U . . .
C31 C 0.4369(10) 0.3688(5) 0.2362(3) 0.023(2) Uani 1 1 d . . . . .
H31 H 0.4416 0.3336 0.2583 0.028 Uiso 1 1 calc R U . . .
C23 C 0.2268(11) 0.6787(5) 0.2633(4) 0.034(3) Uani 1 1 d . U . . .
H23 H 0.1921 0.722 0.2747 0.041 Uiso 1 1 calc R U . . .
C14 C -0.0902(13) 0.5894(7) 0.4534(4) 0.045(3) Uani 1 1 d . . . . .
H14A H -0.1565 0.6235 0.4402 0.054 Uiso 1 1 calc R U . . .
H14B H -0.1459 0.5518 0.4677 0.054 Uiso 1 1 calc R U . . .
C43 C 0.1527(14) 0.1176(7) 0.2233(5) 0.051(3) Uani 1 1 d . . . . .
H43A H 0.2155 0.0847 0.2074 0.061 Uiso 1 1 calc R U . . .
H43B H 0.079 0.1335 0.2028 0.061 Uiso 1 1 calc R U . . .
C22 C 0.2362(9) 0.6213(5) 0.2900(3) 0.024(2) Uani 1 1 d . U . . .
H22 H 0.209 0.6252 0.3198 0.028 Uiso 1 1 calc R U . . .
C19 C 0.1706(17) 0.7275(9) 0.4987(5) 0.069(5) Uani 1 1 d . . . . .
H19A H 0.1193 0.7723 0.4984 0.104 Uiso 1 1 calc R U . . .
H19B H 0.269 0.736 0.4911 0.104 Uiso 1 1 calc R U . . .
H19C H 0.1653 0.7066 0.528 0.104 Uiso 1 1 calc R U . . .
C6 C -0.1738(11) 0.3953(6) 0.2662(4) 0.039(3) Uani 1 1 d . . . . .
H6 H -0.2678 0.3824 0.2598 0.046 Uiso 1 1 calc R U . . .
C13 C 0.2305(9) 0.5365(6) 0.3900(3) 0.026(2) Uani 1 1 d . . . . .
H13 H 0.329 0.5426 0.3927 0.031 Uiso 1 1 calc R U . . .
C38 C 0.464(2) 0.1779(7) 0.1285(5) 0.065(5) Uani 1 1 d . . . . .
H38A H 0.4092 0.1497 0.1491 0.098 Uiso 1 1 calc R U . . .
H38B H 0.5639 0.1661 0.1316 0.098 Uiso 1 1 calc R U . . .
H38C H 0.4339 0.1677 0.0986 0.098 Uiso 1 1 calc R U . . .
C15 C -0.0029(14) 0.6264(7) 0.4871(4) 0.049(3) Uani 1 1 d . . . . .
H15 H -0.0564 0.6467 0.5123 0.059 Uiso 1 1 calc R U . . .
C18 C 0.1057(13) 0.6772(7) 0.4657(4) 0.042(3) Uani 1 1 d . . . . .
C27 C 0.3844(10) 0.4847(5) 0.2151(3) 0.022(2) Uani 1 1 d . . . . .
C37 C 0.2867(14) 0.2745(7) 0.1355(4) 0.045(3) Uani 1 1 d . . . . .
H37A H 0.2359 0.249 0.1585 0.068 Uiso 1 1 calc R U . . .
H37B H 0.2504 0.2605 0.1068 0.068 Uiso 1 1 calc R U . . .
H37C H 0.2735 0.3254 0.1395 0.068 Uiso 1 1 calc R U . . .
C16 C 0.1243(15) 0.5784(9) 0.5000(4) 0.057(4) Uani 1 1 d . . . . .
H16A H 0.1695 0.5911 0.5281 0.068 Uiso 1 1 calc R U . . .
H16B H 0.1049 0.5271 0.4983 0.068 Uiso 1 1 calc R U . . .
C42 C 0.1292(17) 0.1742(8) 0.3123(6) 0.077(5) Uani 1 1 d . . . . .
H42A H 0.1926 0.1928 0.3352 0.092 Uiso 1 1 calc R U . . .
H42B H 0.0314 0.1786 0.3229 0.092 Uiso 1 1 calc R U . . .
C33 C 0.5515(13) 0.3042(6) 0.1141(4) 0.037(3) Uani 1 1 d . . . . .
H33 H 0.5812 0.2864 0.0848 0.044 Uiso 1 1 calc R U . . .
C4 C 0.0712(11) 0.3961(5) 0.2457(4) 0.028(2) Uani 1 1 d . . . . .
H4 H 0.1419 0.3847 0.225 0.033 Uiso 1 1 calc R U . . .
C3 C 0.1073(10) 0.4318(5) 0.2844(3) 0.021(2) Uani 1 1 d . . . . .
C46 C -0.005(3) 0.0313(13) 0.3523(7) 0.121(8) Uani 1 1 d D U . . .
H46A H -0.0561 0.0166 0.3257 0.145 Uiso 1 1 calc R U . . .
H46B H -0.056 0.0709 0.3661 0.145 Uiso 1 1 calc R U . . .
C8 C 0.0010(9) 0.4493(5) 0.3126(3) 0.026(2) Uani 1 1 d . . . . .
C45 C 0.128(2) 0.0512(13) 0.3420(7) 0.107(7) Uani 1 1 d . U . . .
H45A H 0.182 0.0073 0.3368 0.128 Uiso 1 1 calc R U . . .
H45B H 0.1684 0.0733 0.3686 0.128 Uiso 1 1 calc R U . . .
C9 C 0.0407(10) 0.4897(5) 0.3528(3) 0.024(2) Uani 1 1 d . . . . .
C39 C 0.3568(14) 0.1548(8) 0.2623(6) 0.064(4) Uani 1 1 d . . . . .
H39A H 0.4004 0.195 0.2779 0.077 Uiso 1 1 calc R U . . .
H39B H 0.4264 0.1357 0.2414 0.077 Uiso 1 1 calc R U . . .
C41 C 0.1481(17) 0.2171(7) 0.2693(7) 0.076(6) Uani 1 1 d . . . . .
H41A H 0.0551 0.2264 0.2561 0.091 Uiso 1 1 calc R U . . .
H41B H 0.1924 0.263 0.276 0.091 Uiso 1 1 calc R U . . .
C40 C 0.3149(16) 0.0970(8) 0.2955(5) 0.071(5) Uani 1 1 d . . . . .
H40A H 0.3394 0.0499 0.2837 0.085 Uiso 1 1 calc R U . . .
H40B H 0.3666 0.1039 0.3232 0.085 Uiso 1 1 calc R U . . .
C47 C 0.009(4) -0.0317(17) 0.3850(10) 0.179(12) Uani 1 1 d D U . . .
H47A H 0.0394 -0.0752 0.3698 0.214 Uiso 1 1 calc R U . . .
H47B H 0.0753 -0.0208 0.4088 0.214 Uiso 1 1 calc R U . . .
C2 C 0.4891(10) 0.4896(5) 0.3351(3) 0.024(2) Uani 1 1 d . . . . .
C48 C -0.125(4) -0.038(2) 0.4005(11) 0.221(15) Uani 1 1 d D U . . .
H48A H -0.1286 -0.0773 0.4216 0.332 Uiso 1 1 calc R U . . .
H48B H -0.1533 0.0055 0.4148 0.332 Uiso 1 1 calc R U . . .
H48C H -0.1888 -0.0485 0.3761 0.332 Uiso 1 1 calc R U . . .
N11 N 0.204(2) 0.1784(10) 0.5565(6) 0.107(4) Uani 1 1 d . U . . .
N12 N 0.306(3) 0.2646(13) 0.6153(7) 0.134(6) Uani 1 1 d . U . . .
C56 C 0.118(3) 0.0594(12) 0.5333(8) 0.115(7) Uani 1 1 d D U . . .
H56A H 0.2129 0.0395 0.5376 0.138 Uiso 1 1 calc R U . . .
H56B H 0.0669 0.0553 0.5614 0.138 Uiso 1 1 calc R U . . .
C58 C 0.052(4) -0.0558(16) 0.5040(11) 0.185(14) Uani 1 1 d D U . . .
H58A H -0.0021 -0.0753 0.4796 0.278 Uiso 1 1 calc R U . . .
H58B H 0.1491 -0.0721 0.5022 0.278 Uiso 1 1 calc R U . . .
H58C H 0.0106 -0.0715 0.5317 0.278 Uiso 1 1 calc R U . . .
C53 C 0.384(3) 0.2028(15) 0.6160(10) 0.145(7) Uani 1 1 d D U . . .
H53A H 0.3778 0.1813 0.6455 0.174 Uiso 1 1 calc R U . . .
H53B H 0.4832 0.2135 0.6099 0.174 Uiso 1 1 calc R U . . .
C57 C 0.049(4) 0.0200(16) 0.5020(10) 0.169(10) Uani 1 1 d D U . . .
H57A H 0.0865 0.034 0.4731 0.203 Uiso 1 1 calc R U . . .
H57B H -0.0512 0.0345 0.5025 0.203 Uiso 1 1 calc R U . . .
C55 C 0.131(3) 0.1331(14) 0.5221(9) 0.139(7) Uani 1 1 d . U . . .
H55A H 0.0356 0.1525 0.517 0.167 Uiso 1 1 calc R U . . .
H55B H 0.1832 0.137 0.4942 0.167 Uiso 1 1 calc R U . . .
C54 C 0.329(3) 0.1510(15) 0.5824(10) 0.157(7) Uani 1 1 d D U . . .
H54A H 0.4062 0.1395 0.5618 0.188 Uiso 1 1 calc R U . . .
H54B H 0.3022 0.1068 0.5974 0.188 Uiso 1 1 calc R U . . .
C49 C 0.155(4) 0.2350(19) 0.6245(12) 0.173(10) Uani 1 1 d . U . . .
H49A H 0.1562 0.2089 0.6526 0.208 Uiso 1 1 calc R U . . .
H49B H 0.0894 0.2751 0.6278 0.208 Uiso 1 1 calc R U . . .
C51 C 0.289(4) 0.2996(16) 0.5769(10) 0.165(11) Uani 1 1 d . U . . .
H51A H 0.3772 0.3236 0.5686 0.198 Uiso 1 1 calc R U . . .
H51B H 0.2148 0.3359 0.5801 0.198 Uiso 1 1 calc R U . . .
C52 C 0.248(3) 0.2477(15) 0.5415(10) 0.149(7) Uani 1 1 d . U . . .
H52A H 0.1698 0.2685 0.5244 0.179 Uiso 1 1 calc R U . . .
H52B H 0.3282 0.2418 0.5215 0.179 Uiso 1 1 calc R U . . .
C50 C 0.102(4) 0.188(2) 0.5903(12) 0.182(10) Uani 1 1 d . U . . .
H50A H 0.0783 0.1419 0.6032 0.218 Uiso 1 1 calc R U . . .
H50B H 0.0159 0.2085 0.5776 0.218 Uiso 1 1 calc R U . . .
N1S N 0.210(3) 0.3767(10) 0.4532(9) 0.168(10) Uani 1 1 d D . . . .
C2S C 0.226(2) 0.2329(11) 0.4227(7) 0.118(8) Uani 1 1 d D U . . .
H2S1 H 0.1271 0.2184 0.4211 0.177 Uiso 1 1 calc R U . . .
H2S2 H 0.2791 0.1976 0.4392 0.177 Uiso 1 1 calc R U . . .
H2S3 H 0.2642 0.2369 0.3931 0.177 Uiso 1 1 calc R U . . .
C1S C 0.236(3) 0.3071(9) 0.4467(9) 0.146(12) Uani 1 1 d D . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C21 2.041(9) . ?
Ir1 N3 2.045(8) . ?
Ir1 C1 2.048(10) . ?
Ir1 C3 2.053(9) . ?
Ir1 N4 2.058(8) . ?
Ir1 C2 2.061(10) . ?
C10 C9 1.369(14) . ?
C10 C11 1.371(15) . ?
C10 H10 0.95 . ?
N2 C2 1.155(13) . ?
C5 C6 1.383(17) . ?
C5 C4 1.390(15) . ?
C5 H5 0.95 . ?
N6 C42 1.445(19) . ?
N6 C40 1.485(19) . ?
N6 C44 1.520(15) . ?
N6 C45 1.54(2) . ?
C29 C30 1.378(14) . ?
C29 C28 1.391(15) . ?
C29 C32 1.521(14) . ?
C30 C31 1.372(14) . ?
C30 C35 1.499(14) . ?
N5 C41 1.44(2) . ?
N5 C39 1.449(17) . ?
N5 C43 1.475(16) . ?
C12 C13 1.373(14) . ?
C12 C11 1.397(14) . ?
C12 C17 1.505(15) . ?
C7 C6 1.388(16) . ?
C7 C8 1.435(13) . ?
C7 H7 0.95 . ?
C25 C24 1.377(15) . ?
C25 C26 1.400(14) . ?
C25 H25 0.95 . ?
C24 C23 1.398(17) . ?
C24 H24 0.95 . ?
C20 C18 1.49(2) . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
N4 C31 1.355(12) . ?
N4 C27 1.364(12) . ?
C26 C21 1.396(13) . ?
C26 C27 1.467(13) . ?
N1 C1 1.146(14) . ?
C21 C22 1.438(13) . ?
C35 C34 1.550(16) . ?
C35 C36 1.571(15) . ?
C35 H35 1 . ?
C28 C27 1.389(13) . ?
C28 H28 0.95 . ?
C11 C14 1.523(15) . ?
C34 C33 1.544(15) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
C17 C16 1.545(17) . ?
C17 C18 1.573(17) . ?
C17 H17 1 . ?
N3 C13 1.345(12) . ?
N3 C9 1.357(13) . ?
C44 C43 1.544(18) . ?
C44 H44A 0.99 . ?
C44 H44B 0.99 . ?
C36 C37 1.525(19) . ?
C36 C38 1.540(16) . ?
C36 C33 1.559(18) . ?
C32 C33 1.522(16) . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C31 H31 0.95 . ?
C23 C22 1.363(15) . ?
C23 H23 0.95 . ?
C14 C15 1.499(18) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C43 H43A 0.99 . ?
C43 H43B 0.99 . ?
C22 H22 0.95 . ?
C19 C18 1.522(17) . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C6 H6 0.95 . ?
C13 H13 0.95 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C15 C18 1.559(17) . ?
C15 C16 1.57(2) . ?
C15 H15 1 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C42 C41 1.55(2) . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C33 H33 1 . ?
C4 C3 1.406(14) . ?
C4 H4 0.95 . ?
C3 C8 1.372(14) . ?
C46 C45 1.36(3) . ?
C46 C47 1.56(2) . ?
C46 H46A 0.99 . ?
C46 H46B 0.99 . ?
C8 C9 1.497(14) . ?
C45 H45A 0.99 . ?
C45 H45B 0.99 . ?
C39 C40 1.55(2) . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
C47 C48 1.36(4) . ?
C47 H47A 0.99 . ?
C47 H47B 0.99 . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
N11 C50 1.43(4) . ?
N11 C54 1.52(3) . ?
N11 C52 1.45(3) . ?
N11 C55 1.53(3) . ?
N12 C51 1.36(3) . ?
N12 C53 1.38(3) . ?
N12 C49 1.57(4) . ?
C56 C57 1.38(2) . ?
C56 C55 1.44(3) . ?
C56 H56A 0.99 . ?
C56 H56B 0.99 . ?
C58 C57 1.44(2) . ?
C58 H58A 0.98 . ?
C58 H58B 0.98 . ?
C58 H58C 0.98 . ?
C53 C54 1.51(2) . ?
C53 H53A 0.99 . ?
C53 H53B 0.99 . ?
C57 H57A 0.99 . ?
C57 H57B 0.99 . ?
C55 H55A 0.99 . ?
C55 H55B 0.99 . ?
C54 H54A 0.99 . ?
C54 H54B 0.99 . ?
C49 C50 1.46(4) . ?
C49 H49A 0.99 . ?
C49 H49B 0.99 . ?
C51 C52 1.51(4) . ?
C51 H51A 0.99 . ?
C51 H51B 0.99 . ?
C52 H52A 0.99 . ?
C52 H52B 0.99 . ?
C50 H50A 0.99 . ?
C50 H50B 0.99 . ?
N1S C1S 1.357(19) . ?
C2S C1S 1.59(2) . ?
C2S H2S1 0.98 . ?
C2S H2S2 0.98 . ?
C2S H2S3 0.98 . ?

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
C21 Ir1 N3 90.9(3) . . ?
C21 Ir1 C1 176.5(4) . . ?
N3 Ir1 C1 92.4(4) . . ?
C21 Ir1 C3 90.6(4) . . ?
N3 Ir1 C3 79.7(4) . . ?
C1 Ir1 C3 88.8(4) . . ?
C21 Ir1 N4 79.6(3) . . ?
N3 Ir1 N4 167.0(3) . . ?
C1 Ir1 N4 97.0(4) . . ?
C3 Ir1 N4 91.4(3) . . ?
C21 Ir1 C2 92.4(4) . . ?
N3 Ir1 C2 94.1(4) . . ?
C1 Ir1 C2 88.5(4) . . ?
C3 Ir1 C2 173.2(4) . . ?
N4 Ir1 C2 95.2(3) . . ?
C9 C10 C11 121.2(10) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C6 C5 C4 121.4(10) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C42 N6 C40 106.9(11) . . ?
C42 N6 C44 108.3(11) . . ?
C40 N6 C44 108.9(12) . . ?
C42 N6 C45 113.8(15) . . ?
C40 N6 C45 107.4(12) . . ?
C44 N6 C45 111.3(10) . . ?
C30 C29 C28 118.2(9) . . ?
C30 C29 C32 119.7(9) . . ?
C28 C29 C32 122.0(9) . . ?
C31 C30 C29 120.2(9) . . ?
C31 C30 C35 123.5(9) . . ?
C29 C30 C35 116.3(9) . . ?
C41 N5 C39 107.3(13) . . ?
C41 N5 C43 107.9(11) . . ?
C39 N5 C43 109.6(11) . . ?
C13 C12 C11 118.8(10) . . ?
C13 C12 C17 124.1(10) . . ?
C11 C12 C17 117.0(10) . . ?
C6 C7 C8 117.8(10) . . ?
C6 C7 H7 121.1 . . ?
C8 C7 H7 121.1 . . ?
C24 C25 C26 120.1(10) . . ?
C24 C25 H25 120 . . ?
C26 C25 H25 120 . . ?
C25 C24 C23 119.7(10) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C31 N4 C27 118.9(8) . . ?
C31 N4 Ir1 124.7(7) . . ?
C27 N4 Ir1 115.8(6) . . ?
C25 C26 C21 121.5(9) . . ?
C25 C26 C27 123.3(9) . . ?
C21 C26 C27 115.2(8) . . ?
C26 C21 C22 116.9(8) . . ?
C26 C21 Ir1 114.7(6) . . ?
C22 C21 Ir1 128.4(7) . . ?
C30 C35 C34 107.6(9) . . ?
C30 C35 C36 109.4(8) . . ?
C34 C35 C36 87.0(8) . . ?
C30 C35 H35 116.3 . . ?
C34 C35 H35 116.3 . . ?
C36 C35 H35 116.3 . . ?
C27 C28 C29 120.3(10) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
N1 C1 Ir1 178.8(11) . . ?
C10 C11 C12 117.7(10) . . ?
C10 C11 C14 125.2(10) . . ?
C12 C11 C14 117.1(10) . . ?
C33 C34 C35 86.0(8) . . ?
C33 C34 H34A 114.3 . . ?
C35 C34 H34A 114.3 . . ?
C33 C34 H34B 114.3 . . ?
C35 C34 H34B 114.3 . . ?
H34A C34 H34B 111.5 . . ?
C12 C17 C16 106.2(10) . . ?
C12 C17 C18 110.5(10) . . ?
C16 C17 C18 87.4(10) . . ?
C12 C17 H17 116.3 . . ?
C16 C17 H17 116.3 . . ?
C18 C17 H17 116.3 . . ?
C13 N3 C9 117.7(8) . . ?
C13 N3 Ir1 124.5(6) . . ?
C9 N3 Ir1 117.5(6) . . ?
N6 C44 C43 107.9(9) . . ?
N6 C44 H44A 110.1 . . ?
C43 C44 H44A 110.1 . . ?
N6 C44 H44B 110.1 . . ?
C43 C44 H44B 110.1 . . ?
H44A C44 H44B 108.4 . . ?
C37 C36 C38 109.5(12) . . ?
C37 C36 C33 119.8(10) . . ?
C38 C36 C33 112.2(12) . . ?
C37 C36 C35 117.5(9) . . ?
C38 C36 C35 111.0(10) . . ?
C33 C36 C35 84.8(9) . . ?
C29 C32 C33 108.9(9) . . ?
C29 C32 H32A 109.9 . . ?
C33 C32 H32A 109.9 . . ?
C29 C32 H32B 109.9 . . ?
C33 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
N4 C31 C30 122.0(9) . . ?
N4 C31 H31 119 . . ?
C30 C31 H31 119 . . ?
C22 C23 C24 120.9(10) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C15 C14 C11 111.6(10) . . ?
C15 C14 H14A 109.3 . . ?
C11 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C11 C14 H14B 109.3 . . ?
H14A C14 H14B 108 . . ?
N5 C43 C44 110.3(11) . . ?
N5 C43 H43A 109.6 . . ?
C44 C43 H43A 109.6 . . ?
N5 C43 H43B 109.6 . . ?
C44 C43 H43B 109.6 . . ?
H43A C43 H43B 108.1 . . ?
C23 C22 C21 120.9(10) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C5 C6 C7 120.0(10) . . ?
C5 C6 H6 120 . . ?
C7 C6 H6 120 . . ?
N3 C13 C12 123.2(9) . . ?
N3 C13 H13 118.4 . . ?
C12 C13 H13 118.4 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C14 C15 C18 111.6(10) . . ?
C14 C15 C16 109.3(11) . . ?
C18 C15 C16 87.2(10) . . ?
C14 C15 H15 115.2 . . ?
C18 C15 H15 115.2 . . ?
C16 C15 H15 115.2 . . ?
C20 C18 C19 109.0(12) . . ?
C20 C18 C15 117.8(12) . . ?
C19 C18 C15 112.2(11) . . ?
C20 C18 C17 119.1(10) . . ?
C19 C18 C17 111.8(12) . . ?
C15 C18 C17 85.2(9) . . ?
N4 C27 C28 120.4(9) . . ?
N4 C27 C26 114.3(8) . . ?
C28 C27 C26 125.3(9) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C17 C16 C15 85.8(10) . . ?
C17 C16 H16A 114.3 . . ?
C15 C16 H16A 114.3 . . ?
C17 C16 H16B 114.3 . . ?
C15 C16 H16B 114.3 . . ?
H16A C16 H16B 111.5 . . ?
N6 C42 C41 108.8(14) . . ?
N6 C42 H42A 109.9 . . ?
C41 C42 H42A 109.9 . . ?
N6 C42 H42B 109.9 . . ?
C41 C42 H42B 109.9 . . ?
H42A C42 H42B 108.3 . . ?
C32 C33 C34 109.9(10) . . ?
C32 C33 C36 112.1(10) . . ?
C34 C33 C36 87.7(9) . . ?
C32 C33 H33 114.7 . . ?
C34 C33 H33 114.7 . . ?
C36 C33 H33 114.7 . . ?
C5 C4 C3 120.4(10) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C8 C3 C4 117.7(9) . . ?
C8 C3 Ir1 113.8(7) . . ?
C4 C3 Ir1 128.5(8) . . ?
C45 C46 C47 107(2) . . ?
C45 C46 H46A 110.4 . . ?
C47 C46 H46A 110.4 . . ?
C45 C46 H46B 110.4 . . ?
C47 C46 H46B 110.4 . . ?
H46A C46 H46B 108.6 . . ?
C3 C8 C7 122.7(9) . . ?
C3 C8 C9 116.9(8) . . ?
C7 C8 C9 120.3(9) . . ?
C46 C45 N6 122.7(18) . . ?
C46 C45 H45A 106.7 . . ?
N6 C45 H45A 106.7 . . ?
C46 C45 H45B 106.7 . . ?
N6 C45 H45B 106.7 . . ?
H45A C45 H45B 106.6 . . ?
N3 C9 C10 121.4(10) . . ?
N3 C9 C8 111.9(8) . . ?
C10 C9 C8 126.6(9) . . ?
N5 C39 C40 109.8(11) . . ?
N5 C39 H39A 109.7 . . ?
C40 C39 H39A 109.7 . . ?
N5 C39 H39B 109.7 . . ?
C40 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?
N5 C41 C42 110.6(12) . . ?
N5 C41 H41A 109.5 . . ?
C42 C41 H41A 109.5 . . ?
N5 C41 H41B 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
N6 C40 C39 109.1(11) . . ?
N6 C40 H40A 109.9 . . ?
C39 C40 H40A 109.9 . . ?
N6 C40 H40B 109.9 . . ?
C39 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
C48 C47 C46 103(2) . . ?
C48 C47 H47A 111.2 . . ?
C46 C47 H47A 111.2 . . ?
C48 C47 H47B 111.2 . . ?
C46 C47 H47B 111.2 . . ?
H47A C47 H47B 109.2 . . ?
N2 C2 Ir1 174.9(10) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 N11 C54 102(2) . . ?
C50 N11 C52 108(2) . . ?
C54 N11 C52 104(2) . . ?
C50 N11 C55 105(2) . . ?
C54 N11 C55 121.7(19) . . ?
C52 N11 C55 115(2) . . ?
C51 N12 C53 120(3) . . ?
C51 N12 C49 103(3) . . ?
C53 N12 C49 101(2) . . ?
C57 C56 C55 113(2) . . ?
C57 C56 H56A 108.9 . . ?
C55 C56 H56A 108.9 . . ?
C57 C56 H56B 108.9 . . ?
C55 C56 H56B 108.9 . . ?
H56A C56 H56B 107.7 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N12 C53 C54 111(3) . . ?
N12 C53 H53A 109.5 . . ?
C54 C53 H53A 109.4 . . ?
N12 C53 H53B 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 108 . . ?
C56 C57 C58 120(3) . . ?
C56 C57 H57A 107.3 . . ?
C58 C57 H57A 107.3 . . ?
C56 C57 H57B 107.3 . . ?
C58 C57 H57B 107.3 . . ?
H57A C57 H57B 106.9 . . ?
C56 C55 N11 115(2) . . ?
C56 C55 H55A 108.6 . . ?
N11 C55 H55A 108.6 . . ?
C56 C55 H55B 108.6 . . ?
N11 C55 H55B 108.6 . . ?
H55A C55 H55B 107.6 . . ?
N11 C54 C53 114(2) . . ?
N11 C54 H54A 108.8 . . ?
C53 C54 H54A 108.8 . . ?
N11 C54 H54B 108.9 . . ?
C53 C54 H54B 108.9 . . ?
H54A C54 H54B 107.7 . . ?
C50 C49 N12 114(3) . . ?
C50 C49 H49A 108.8 . . ?
N12 C49 H49A 108.8 . . ?
C50 C49 H49B 108.8 . . ?
N12 C49 H49B 108.8 . . ?
H49A C49 H49B 107.7 . . ?
N12 C51 C52 109(3) . . ?
N12 C51 H51A 109.8 . . ?
C52 C51 H51A 109.8 . . ?
N12 C51 H51B 109.8 . . ?
C52 C51 H51B 109.8 . . ?
H51A C51 H51B 108.3 . . ?
N11 C52 C51 116(3) . . ?
N11 C52 H52A 108.3 . . ?
C51 C52 H52A 108.3 . . ?
N11 C52 H52B 108.3 . . ?
C51 C52 H52B 108.3 . . ?
H52A C52 H52B 107.4 . . ?
N11 C50 C49 111(3) . . ?
N11 C50 H50A 109.4 . . ?
C49 C50 H50A 109.4 . . ?
N11 C50 H50B 109.4 . . ?
C49 C50 H50B 109.4 . . ?
H50A C50 H50B 108 . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
N1S C1S C2S 156(3) . . ?

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
C28 C29 C30 C31 -0.7(14) . . . . ?
C32 C29 C30 C31 -177.3(9) . . . . ?
C28 C29 C30 C35 178.4(9) . . . . ?
C32 C29 C30 C35 1.8(14) . . . . ?
C26 C25 C24 C23 -0.4(17) . . . . ?
C24 C25 C26 C21 1.9(16) . . . . ?
C24 C25 C26 C27 -179.2(10) . . . . ?
C25 C26 C21 C22 -2.7(14) . . . . ?
C27 C26 C21 C22 178.3(8) . . . . ?
C25 C26 C21 Ir1 176.6(8) . . . . ?
C27 C26 C21 Ir1 -2.4(11) . . . . ?
C31 C30 C35 C34 -135.5(9) . . . . ?
C29 C30 C35 C34 45.3(11) . . . . ?
C31 C30 C35 C36 131.4(10) . . . . ?
C29 C30 C35 C36 -47.8(12) . . . . ?
C30 C29 C28 C27 -0.7(15) . . . . ?
C32 C29 C28 C27 175.8(10) . . . . ?
C9 C10 C11 C12 0.6(17) . . . . ?
C9 C10 C11 C14 -178.4(11) . . . . ?
C13 C12 C11 C10 -1.1(17) . . . . ?
C17 C12 C11 C10 -179.7(10) . . . . ?
C13 C12 C11 C14 177.9(10) . . . . ?
C17 C12 C11 C14 -0.6(16) . . . . ?
C30 C35 C34 C33 -81.1(10) . . . . ?
C36 C35 C34 C33 28.2(8) . . . . ?
C13 C12 C17 C16 -129.9(12) . . . . ?
C11 C12 C17 C16 48.6(14) . . . . ?
C13 C12 C17 C18 136.8(12) . . . . ?
C11 C12 C17 C18 -44.8(14) . . . . ?
C42 N6 C44 C43 69.3(14) . . . . ?
C40 N6 C44 C43 -46.6(13) . . . . ?
C45 N6 C44 C43 -164.8(14) . . . . ?
C30 C35 C36 C37 -41.4(14) . . . . ?
C34 C35 C36 C37 -149.0(11) . . . . ?
C30 C35 C36 C38 -168.6(12) . . . . ?
C34 C35 C36 C38 83.8(12) . . . . ?
C30 C35 C36 C33 79.6(10) . . . . ?
C34 C35 C36 C33 -28.0(8) . . . . ?
C30 C29 C32 C33 -1.5(14) . . . . ?
C28 C29 C32 C33 -178.0(10) . . . . ?
C27 N4 C31 C30 0.1(14) . . . . ?
Ir1 N4 C31 C30 170.5(7) . . . . ?
C29 C30 C31 N4 1.1(14) . . . . ?
C35 C30 C31 N4 -178.0(9) . . . . ?
C25 C24 C23 C22 -0.2(17) . . . . ?
C10 C11 C14 C15 178.1(11) . . . . ?
C12 C11 C14 C15 -0.8(16) . . . . ?
C41 N5 C43 C44 -46.9(15) . . . . ?
C39 N5 C43 C44 69.6(15) . . . . ?
N6 C44 C43 N5 -18.9(14) . . . . ?
C24 C23 C22 C21 -0.6(15) . . . . ?
C26 C21 C22 C23 2.0(14) . . . . ?
Ir1 C21 C22 C23 -177.1(7) . . . . ?
C4 C5 C6 C7 -0.5(18) . . . . ?
C8 C7 C6 C5 -1.1(17) . . . . ?
C9 N3 C13 C12 -0.6(15) . . . . ?
Ir1 N3 C13 C12 173.5(8) . . . . ?
C11 C12 C13 N3 1.2(17) . . . . ?
C17 C12 C13 N3 179.6(10) . . . . ?
C11 C14 C15 C18 49.1(15) . . . . ?
C11 C14 C15 C16 -45.6(14) . . . . ?
C14 C15 C18 C20 38.7(15) . . . . ?
C16 C15 C18 C20 148.3(11) . . . . ?
C14 C15 C18 C19 166.5(12) . . . . ?
C16 C15 C18 C19 -83.8(12) . . . . ?
C14 C15 C18 C17 -81.9(12) . . . . ?
C16 C15 C18 C17 27.8(9) . . . . ?
C12 C17 C18 C20 -41.2(15) . . . . ?
C16 C17 C18 C20 -147.5(12) . . . . ?
C12 C17 C18 C19 -169.9(11) . . . . ?
C16 C17 C18 C19 83.8(12) . . . . ?
C12 C17 C18 C15 78.1(11) . . . . ?
C16 C17 C18 C15 -28.2(10) . . . . ?
C31 N4 C27 C28 -1.6(13) . . . . ?
Ir1 N4 C27 C28 -172.8(7) . . . . ?
C31 N4 C27 C26 178.2(8) . . . . ?
Ir1 N4 C27 C26 7.1(10) . . . . ?
C29 C28 C27 N4 2.0(15) . . . . ?
C29 C28 C27 C26 -177.9(9) . . . . ?
C25 C26 C27 N4 178.0(9) . . . . ?
C21 C26 C27 N4 -3.0(12) . . . . ?
C25 C26 C27 C28 -2.1(16) . . . . ?
C21 C26 C27 C28 176.8(9) . . . . ?
C12 C17 C16 C15 -82.6(11) . . . . ?
C18 C17 C16 C15 28.0(9) . . . . ?
C14 C15 C16 C17 83.6(11) . . . . ?
C18 C15 C16 C17 -28.3(9) . . . . ?
C40 N6 C42 C41 69.2(15) . . . . ?
C44 N6 C42 C41 -48.0(15) . . . . ?
C45 N6 C42 C41 -172.4(12) . . . . ?
C29 C32 C33 C34 -47.0(13) . . . . ?
C29 C32 C33 C36 48.7(12) . . . . ?
C35 C34 C33 C32 84.2(10) . . . . ?
C35 C34 C33 C36 -28.5(8) . . . . ?
C37 C36 C33 C32 36.3(14) . . . . ?
C38 C36 C33 C32 166.9(10) . . . . ?
C35 C36 C33 C32 -82.5(10) . . . . ?
C37 C36 C33 C34 146.9(10) . . . . ?
C38 C36 C33 C34 -82.5(11) . . . . ?
C35 C36 C33 C34 28.1(8) . . . . ?
C6 C5 C4 C3 2.2(17) . . . . ?
C5 C4 C3 C8 -2.2(15) . . . . ?
C5 C4 C3 Ir1 176.6(8) . . . . ?
C4 C3 C8 C7 0.6(15) . . . . ?
Ir1 C3 C8 C7 -178.4(8) . . . . ?
C4 C3 C8 C9 -177.8(9) . . . . ?
Ir1 C3 C8 C9 3.2(11) . . . . ?
C6 C7 C8 C3 1.0(16) . . . . ?
C6 C7 C8 C9 179.3(10) . . . . ?
C47 C46 C45 N6 167(2) . . . . ?
C42 N6 C45 C46 75(3) . . . . ?
C40 N6 C45 C46 -166(2) . . . . ?
C44 N6 C45 C46 -47(3) . . . . ?
C13 N3 C9 C10 0.0(15) . . . . ?
Ir1 N3 C9 C10 -174.5(8) . . . . ?
C13 N3 C9 C8 177.4(8) . . . . ?
Ir1 N3 C9 C8 2.9(11) . . . . ?
C11 C10 C9 N3 0.0(17) . . . . ?
C11 C10 C9 C8 -177.0(10) . . . . ?
C3 C8 C9 N3 -4.0(13) . . . . ?
C7 C8 C9 N3 177.6(9) . . . . ?
C3 C8 C9 C10 173.2(10) . . . . ?
C7 C8 C9 C10 -5.2(16) . . . . ?
C41 N5 C39 C40 69.3(16) . . . . ?
C43 N5 C39 C40 -47.6(18) . . . . ?
C39 N5 C41 C42 -48.3(14) . . . . ?
C43 N5 C41 C42 69.7(14) . . . . ?
N6 C42 C41 N5 -19.2(16) . . . . ?
C42 N6 C40 C39 -48.4(17) . . . . ?
C44 N6 C40 C39 68.4(15) . . . . ?
C45 N6 C40 C39 -171.0(14) . . . . ?
N5 C39 C40 N6 -18.8(19) . . . . ?
C45 C46 C47 C48 168(3) . . . . ?
C51 N12 C53 C54 -53(4) . . . . ?
C49 N12 C53 C54 58(3) . . . . ?
C55 C56 C57 C58 168(3) . . . . ?
C57 C56 C55 N11 179(3) . . . . ?
C50 N11 C55 C56 -76(3) . . . . ?
C54 N11 C55 C56 38(4) . . . . ?
C52 N11 C55 C56 166(2) . . . . ?
C50 N11 C54 C53 -62(3) . . . . ?
C52 N11 C54 C53 50(3) . . . . ?
C55 N11 C54 C53 -178(2) . . . . ?
N12 C53 C54 N11 -1(4) . . . . ?
C51 N12 C49 C50 60(4) . . . . ?
C53 N12 C49 C50 -64(4) . . . . ?
C53 N12 C51 C52 47(4) . . . . ?
C49 N12 C51 C52 -63(3) . . . . ?
C50 N11 C52 C51 49(4) . . . . ?
C54 N11 C52 C51 -58(3) . . . . ?
C55 N11 C52 C51 166(3) . . . . ?
N12 C51 C52 N11 14(4) . . . . ?
C54 N11 C50 C49 56(3) . . . . ?
C52 N11 C50 C49 -53(4) . . . . ?
C55 N11 C50 C49 -176(3) . . . . ?
N12 C49 C50 N11 2(5) . . . . ?



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

data_shelx_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2297256'
loop_
_audit_author_name
_audit_author_address
'Jan Rzepiela'
;Faculty of Chemistry, Jagiellonian University
Poland
;
_audit_update_record             
;
2023-09-25 deposited with the CCDC.	2024-01-12 downloaded from the CCDC.
;

_audit_creation_date             2022-02-15T22:58:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C76 H72 Ir2 La2 N14 O19, 2(C16 H36 N)'
_chemical_formula_sum            'C108 H144 Ir2 La2 N16 O19'
_chemical_formula_weight         2632.6
_chemical_absolute_configuration rmad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 62 2 2'
_symmetry_space_group_name_Hall  'P 62 2c (0 0 1)'
_symmetry_Int_Tables_number      180
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'x-y, x, z+1/3'
'y, -x+y, z+2/3'
'x-y, -y, -z'
'-x, -x+y, -z+1/3'
'y, x, -z+2/3'
'-y, -x, -z+2/3'
'x, x-y, -z+1/3'
'-x+y, y, -z'

_cell_length_a                   17.3485(8)
_cell_length_b                   17.3485(8)
_cell_length_c                   37.291(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     9719.8(11)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    147854
_cell_measurement_theta_min      2.411
_cell_measurement_theta_max      25.691
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3972

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.755
_exptl_absorpt_correction_type   multi-scan
_shelx_estimated_absorpt_T_min   0.437
_shelx_estimated_absorpt_T_max   0.546
_exptl_absorpt_correction_T_min  0.5897
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_number            147854
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         2.411
_diffrn_reflns_theta_max         25.691
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     1
_reflns_Friedel_coverage         0.699
_reflns_number_total             6170
_reflns_number_gt                5956
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0328P)²+235.2612P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6170
_refine_ls_number_parameters     358
_refine_ls_number_restraints     122
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.1005
_refine_ls_wR_factor_ref         0.2293
_refine_ls_wR_factor_gt          0.2271
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_restrained_S_all      1.217
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 2245 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.147(7)
_refine_diff_density_max         1.887
_refine_diff_density_min         -2.424
_refine_diff_density_rms         0.19

# start Validation Reply Form
_vrf_PLAT602_shelx               
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........ ! Check
RESPONSE: The large voids remain in the structure but it was
not possible to reliably detect solvent molecules that 
presumably occupy this space. First, it was due to their
rather weak interactions with the coordination molecule. 
Second, it was also due to the rather moderate quality
of the crystals. We checked several crystals but all of them
are of a similar quality, also the crystals obtained in the
modified synthetic conditions; however, for the discussion of
the physical properties, we focus on the reliable determination
of the coordination molecule which was possible with the
data used for the presented crystal structure. 
;
_vrf_PLAT971_shelx               
;
PROBLEM: Check Calcd Resid. Dens. 0.68Ang From La1 4.16 eA-3
RESPONSE: This alert is related to the rather moderate
quality of the selected crystal. 
We checked several crystals but all of them
are of a similar quality, also the crystals obtained in the
modified synthetic conditions; however, for the discussion of
the physical properties, we focus on the reliable determination
of the coordination molecule which was possible with the
data used for the presented crystal structure.  
;
_vrf_PLAT972_shelx               
;
PROBLEM: Check Calcd Resid. Dens. 2.95Ang From C19 -3.92 eA-3
RESPONSE: This alert is related to the rather moderate
quality of the selected crystal. 
We checked several crystals but all of them
are of a similar quality, also the crystals obtained in the
modified synthetic conditions; however, for the discussion of
the physical properties, we focus on the reliable determination
of the coordination molecule which was possible with the
data used for the presented crystal structure.  
;
_vrf_PLAT974_shelx               
;
PROBLEM: Check Calcd Negative Resid. Density on La1 -3.89 eA-3
RESPONSE: This alert is related to the rather moderate
quality of the selected crystal. 
We checked several crystals but all of them
are of a similar quality, also the crystals obtained in the
modified synthetic conditions; however, for the discussion of
the physical properties, we focus on the reliable determination
of the coordination molecule which was possible with the
data used for the presented crystal structure.  
;
# end Validation Reply Form

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.65685(3) 0.34315(3) 0.3333 0.0383(3) Uani 1 2 d S T P . .
La1 La 0.5 0.5 0.40570(5) 0.165(2) Uani 1 2 d DS T P . .
N6 N 0.3012(12) 0.602(2) 0.5 0.066(8) Uani 1 2 d S T P . .
C10 C 0.9404(15) 0.6063(15) 0.3328(8) 0.057(7) Uani 1 1 d . . . . .
N1 N 0.5941(16) 0.4307(15) 0.3921(4) 0.053(5) Uani 1 1 d . U . . .
C11 C 0.8778(19) 0.6012(17) 0.3083(6) 0.053(6) Uani 1 1 d . . . . .
C2 C 0.7202(17) 0.3093(19) 0.3714(5) 0.048(6) Uani 1 1 d . . . . .
C12 C 0.7991(14) 0.5275(14) 0.3103(6) 0.042(5) Uani 1 1 d . . . . .
H12 H 0.7534 0.5251 0.2954 0.05 Uiso 1 1 calc R U . . .
C3 C 0.6960(19) 0.2363(17) 0.3900(6) 0.052(7) Uani 1 1 d . . . . .
H3 H 0.6378 0.187 0.3866 0.062 Uiso 1 1 calc R U . . .
N2 N 0.7770(11) 0.4567(13) 0.3308(5) 0.042(4) Uani 1 1 d . . . . .
C6 C 0.866(2) 0.371(2) 0.4035(7) 0.077(9) Uani 1 1 d . . . . .
H6 H 0.9264 0.4172 0.4066 0.092 Uiso 1 1 calc R U . . .
C23 C 0.364(2) 0.653(4) 0.4726(7) 0.133(16) Uani 1 1 d . U . . .
H23A H 0.3436 0.689 0.4594 0.16 Uiso 1 1 calc R U . . .
H23B H 0.3696 0.6126 0.4554 0.16 Uiso 1 1 calc R U . . .
C7 C 0.8091(16) 0.3820(15) 0.3776(5) 0.043(5) Uani 1 1 d . . . . .
C16 C 0.9048(17) 0.683(2) 0.2845(8) 0.073(8) Uani 1 1 d D . . . .
H16 H 0.8594 0.6796 0.2671 0.088 Uiso 1 1 calc R U . . .
C5 C 0.834(2) 0.297(2) 0.4226(7) 0.060(7) Uani 1 1 d . . . . .
H5 H 0.8681 0.2924 0.4416 0.072 Uiso 1 1 calc R U . . .
C15 C 0.998(3) 0.707(2) 0.2691(7) 0.079(8) Uani 1 1 d . U . . .
H15A H 1.0069 0.6559 0.2654 0.095 Uiso 1 1 calc R U . . .
H15B H 1.0158 0.7462 0.2476 0.095 Uiso 1 1 calc R U . . .
C9 C 0.9246(16) 0.540(3) 0.3556(7) 0.083(12) Uani 1 1 d . . . . .
H9 H 0.9694 0.5457 0.3718 0.099 Uiso 1 1 calc R U . . .
C19 C 0.960(3) 0.848(2) 0.2859(12) 0.14(2) Uani 1 1 d . . . . .
H19A H 0.905 0.8491 0.2896 0.203 Uiso 1 1 calc R U . . .
H19B H 1.0108 0.9034 0.2945 0.203 Uiso 1 1 calc R U . . .
H19C H 0.9678 0.8407 0.2603 0.203 Uiso 1 1 calc R U . . .
C22 C 0.448(2) 0.710(3) 0.4900(8) 0.102(11) Uani 1 1 d . U . . .
H22A H 0.4728 0.6736 0.4998 0.122 Uiso 1 1 calc R U . . .
H22B H 0.4398 0.7423 0.5101 0.122 Uiso 1 1 calc R U . . .
C1 C 0.6202(12) 0.4029(14) 0.3715(4) 0.029(4) Uani 1 1 d . U . . .
C17 C 0.956(3) 0.769(2) 0.3067(11) 0.082(9) Uani 1 1 d . U . . .
C14 C 1.0359(19) 0.757(3) 0.3039(9) 0.090(10) Uani 1 1 d D U . . .
H14 H 1.094 0.8135 0.3015 0.108 Uiso 1 1 calc R U . . .
C4 C 0.753(3) 0.228(2) 0.4148(6) 0.076(10) Uani 1 1 d . . . . .
H4 H 0.7332 0.1724 0.4263 0.092 Uiso 1 1 calc R U . . .
C8 C 0.8415(15) 0.4634(16) 0.3552(6) 0.046(5) Uani 1 1 d . . . . .
C18 C 0.918(3) 0.775(2) 0.3425(10) 0.107(14) Uani 1 1 d . . . . .
H18A H 0.8665 0.7831 0.3386 0.161 Uiso 1 1 calc R U . . .
H18B H 0.8997 0.7205 0.3562 0.161 Uiso 1 1 calc R U . . .
H18C H 0.9638 0.8262 0.356 0.161 Uiso 1 1 calc R U . . .
C26 C 0.114(4) 0.420(5) 0.444(2) 0.25(3) Uani 1 1 d D U . . .
H26A H 0.0758 0.4103 0.4649 0.304 Uiso 1 1 calc R U . . .
H26B H 0.0998 0.4537 0.4258 0.304 Uiso 1 1 calc R U . . .
C21 C 0.518(5) 0.782(4) 0.4604(12) 0.22(4) Uani 1 1 d D U . . .
H21A H 0.5326 0.7499 0.4419 0.264 Uiso 1 1 calc R U . . .
H21B H 0.4903 0.8126 0.4484 0.264 Uiso 1 1 calc R U . . .
C13 C 1.0348(16) 0.697(2) 0.3314(9) 0.083(11) Uani 1 1 d . . . . .
H13A H 1.0473 0.7264 0.3551 0.1 Uiso 1 1 calc R U . . .
H13B H 1.0822 0.6822 0.3263 0.1 Uiso 1 1 calc R U . . .
C24 C 0.210(3) 0.536(3) 0.4775(11) 0.118(16) Uani 1 1 d D . . . .
H24A H 0.1623 0.5027 0.4953 0.141 Uiso 1 1 calc R U . . .
H24B H 0.193 0.5738 0.4638 0.141 Uiso 1 1 calc R U . . .
C25 C 0.209(4) 0.475(4) 0.4544(12) 0.160(16) Uani 1 1 d D U . . .
H25A H 0.2304 0.4381 0.4662 0.192 Uiso 1 1 calc R U . . .
H25B H 0.2473 0.5049 0.4333 0.192 Uiso 1 1 calc R U . . .
C27 C 0.094(6) 0.341(5) 0.430(2) 0.26(3) Uani 1 1 d D U . . .
H27A H 0.0311 0.3081 0.4231 0.394 Uiso 1 1 calc R U . . .
H27B H 0.1307 0.3506 0.4083 0.394 Uiso 1 1 calc R U . . .
H27C H 0.1067 0.3072 0.4474 0.394 Uiso 1 1 calc R U . . .
O1 O 0.510(2) 0.440(2) 0.4661(8) 0.131(9) Uani 1 1 d . U . . .
N3 N 0.5 0.5 0.4825(16) 0.141(13) Uani 1 2 d S TU P . .
O2 O 0.5 0.5 0.5189(13) 0.146(15) Uani 1 2 d S TU P . .
C20 C 0.596(4) 0.843(5) 0.4785(18) 0.25(4) Uani 1 1 d D U . . .
H20A H 0.6378 0.8866 0.4613 0.368 Uiso 1 1 calc R U . . .
H20B H 0.5805 0.8747 0.4966 0.368 Uiso 1 1 calc R U . . .
H20C H 0.6227 0.8122 0.4902 0.368 Uiso 1 1 calc R U . . .
O8 O 0.5 0.5 0.3333 0.183(8) Uani 1 4 d DS TU P . .
O4 O 0.337(4) 0.386(4) 0.4412(15) 0.13(2) Uani 0.5 1 d D U P . .
N4 N 0.331(3) 0.331(3) 0.4162(13) 0.36(2) Uani 0.75 1 d D U P . .
O6 O 0.272(4) 0.246(3) 0.4233(18) 0.35(2) Uani 0.75 1 d D U P . .
O5 O 0.367(4) 0.347(3) 0.3842(14) 0.35(2) Uani 0.75 1 d D U P . .
N5 N 0.4131(16) 0.4131(16) 0.3333 0.340(19) Uani 0.5 2 d DS TU P . .
O3 O 0.401(6) 0.356(7) 0.437(4) 0.46(8) Uani 0.5 1 d D U P . .
O7 O 0.397(7) 0.384(7) 0.3656(13) 0.34(2) Uani 0.5 1 d D U P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 N2 2.032(19) 10_665 ?
Ir1 N2 2.032(19) . ?
Ir1 C1 2.040(16) . ?
Ir1 C1 2.040(16) 10_665 ?
Ir1 C2 2.052(17) 10_665 ?
Ir1 C2 2.052(17) . ?
La1 O7 2.43(6) . ?
La1 O7 2.43(6) 2_665 ?
La1 O3 2.50(3) 2_665 ?
La1 O3 2.50(3) . ?
La1 N1 2.515(17) 2_665 ?
La1 N1 2.515(17) . ?
La1 O1 2.52(3) . ?
La1 O1 2.52(3) 2_665 ?
La1 O5 2.63(3) . ?
La1 O5 2.63(3) 2_665 ?
La1 O8 2.6985(18) . ?
La1 O4 2.84(6) 2_665 ?
N6 C23 1.43(4) . ?
N6 C23 1.43(4) 12_556 ?
N6 C24 1.65(4) 12_556 ?
N6 C24 1.65(4) . ?
C10 C9 1.34(4) . ?
C10 C11 1.39(4) . ?
C10 C13 1.60(3) . ?
N1 C1 1.12(2) . ?
C11 C12 1.33(3) . ?
C11 C16 1.53(4) . ?
C2 C3 1.32(3) . ?
C2 C7 1.44(4) . ?
C12 N2 1.33(3) . ?
C12 H12 0.95 . ?
C3 C4 1.41(4) . ?
C3 H3 0.95 . ?
N2 C8 1.40(3) . ?
C6 C5 1.33(4) . ?
C6 C7 1.46(4) . ?
C6 H6 0.95 . ?
C23 C22 1.45(5) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C7 C8 1.49(3) . ?
C16 C17 1.54(4) . ?
C16 C15 1.56(5) . ?
C16 H16 1 . ?
C5 C4 1.35(5) . ?
C5 H5 0.95 . ?
C15 C14 1.51(4) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C9 C8 1.39(4) . ?
C9 H9 0.95 . ?
C19 C17 1.53(5) . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C22 C21 1.65(6) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C17 C14 1.51(4) . ?
C17 C18 1.51(5) . ?
C14 C13 1.46(4) . ?
C14 H14 1 . ?
C4 H4 0.95 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C26 C27 1.34(3) . ?
C26 C25 1.49(3) . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C21 C20 1.41(3) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C24 C25 1.35(2) . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
O1 N3 1.28(4) . ?
N3 O1 1.28(4) 2_665 ?
N3 O2 1.36(6) . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
O8 N5 1.51(3) 2_665 ?
O8 N5 1.51(3) . ?
O8 La1 2.6984(18) 9 ?
O4 N4 1.303(18) . ?
O4 O3 1.45(17) . ?
N4 O5 1.31(2) . ?
N4 O3 1.32(3) . ?
N4 O6 1.33(2) . ?
O5 O7 0.92(6) . ?
N5 O7 1.28(3) . ?
N5 O7 1.28(3) 9 ?

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
N2 Ir1 N2 174.4(8) 10_665 . ?
N2 Ir1 C1 95.7(8) 10_665 . ?
N2 Ir1 C1 88.2(7) . . ?
N2 Ir1 C1 88.2(7) 10_665 10_665 ?
N2 Ir1 C1 95.7(8) . 10_665 ?
C1 Ir1 C1 89.6(9) . 10_665 ?
N2 Ir1 C2 82.7(10) 10_665 10_665 ?
N2 Ir1 C2 93.3(10) . 10_665 ?
C1 Ir1 C2 178.4(11) . 10_665 ?
C1 Ir1 C2 90.6(6) 10_665 10_665 ?
N2 Ir1 C2 93.3(10) 10_665 . ?
N2 Ir1 C2 82.7(10) . . ?
C1 Ir1 C2 90.6(6) . . ?
C1 Ir1 C2 178.4(11) 10_665 . ?
C2 Ir1 C2 89.2(10) 10_665 . ?
O7 La1 O7 103.8(12) . 2_665 ?
O7 La1 O3 166(6) . 2_665 ?
O7 La1 O3 67(3) 2_665 2_665 ?
O7 La1 O3 67(3) . . ?
O7 La1 O3 166(6) 2_665 . ?
O3 La1 O3 124(7) 2_665 . ?
O7 La1 N1 84(5) . 2_665 ?
O7 La1 N1 82(5) 2_665 2_665 ?
O3 La1 N1 85(5) 2_665 2_665 ?
O3 La1 N1 106(4) . 2_665 ?
O7 La1 N1 82(5) . . ?
O7 La1 N1 84(5) 2_665 . ?
O3 La1 N1 106(4) 2_665 . ?
O3 La1 N1 85(5) . . ?
N1 La1 N1 156.8(7) 2_665 . ?
O7 La1 O1 113(2) . . ?
O7 La1 O1 136(3) 2_665 . ?
O3 La1 O1 81(5) 2_665 . ?
O3 La1 O1 47.7(18) . . ?
N1 La1 O1 124.7(8) 2_665 . ?
N1 La1 O1 77.9(8) . . ?
O7 La1 O1 136(3) . 2_665 ?
O7 La1 O1 112.6(19) 2_665 2_665 ?
O3 La1 O1 47.7(18) 2_665 2_665 ?
O3 La1 O1 81(5) . 2_665 ?
N1 La1 O1 77.9(8) 2_665 2_665 ?
N1 La1 O1 124.7(8) . 2_665 ?
O1 La1 O1 53.2(14) . 2_665 ?
O7 La1 O5 20.4(13) . . ?
O7 La1 O5 124.2(13) 2_665 . ?
O3 La1 O5 165.9(19) 2_665 . ?
O3 La1 O5 47(3) . . ?
N1 La1 O5 88(2) 2_665 . ?
N1 La1 O5 84(2) . . ?
O1 La1 O5 93.5(18) . . ?
O1 La1 O5 118.9(14) 2_665 . ?
O7 La1 O5 124.2(13) . 2_665 ?
O7 La1 O5 20.4(13) 2_665 2_665 ?
O3 La1 O5 47(3) 2_665 2_665 ?
O3 La1 O5 165.9(19) . 2_665 ?
N1 La1 O5 84(2) 2_665 2_665 ?
N1 La1 O5 88(2) . 2_665 ?
O1 La1 O5 118.9(14) . 2_665 ?
O1 La1 O5 93.5(18) 2_665 2_665 ?
O5 La1 O5 145(2) . 2_665 ?
O7 La1 O8 51.9(6) . . ?
O7 La1 O8 51.9(6) 2_665 . ?
O3 La1 O8 118(3) 2_665 . ?
O3 La1 O8 118(3) . . ?
N1 La1 O8 78.4(4) 2_665 . ?
N1 La1 O8 78.4(4) . . ?
O1 La1 O8 153.4(7) . . ?
O1 La1 O8 153.4(7) 2_665 . ?
O5 La1 O8 72.3(12) . . ?
O5 La1 O8 72.3(12) 2_665 . ?
O7 La1 O4 158(5) . 2_665 ?
O7 La1 O4 69(3) 2_665 2_665 ?
O3 La1 O4 31(4) 2_665 2_665 ?
O3 La1 O4 115.1(17) . 2_665 ?
N1 La1 O4 114.8(13) 2_665 2_665 ?
N1 La1 O4 76.6(14) . 2_665 ?
O1 La1 O4 67.7(13) . 2_665 ?
O1 La1 O4 63.0(16) 2_665 2_665 ?
O5 La1 O4 156(2) . 2_665 ?
O5 La1 O4 51.2(9) 2_665 2_665 ?
O8 La1 O4 117.8(12) . 2_665 ?
C23 N6 C23 116(5) . 12_556 ?
C23 N6 C24 114(2) . 12_556 ?
C23 N6 C24 104(2) 12_556 12_556 ?
C23 N6 C24 104(2) . . ?
C23 N6 C24 114(2) 12_556 . ?
C24 N6 C24 105(4) 12_556 . ?
C9 C10 C11 123(2) . . ?
C9 C10 C13 122(3) . . ?
C11 C10 C13 115(2) . . ?
C1 N1 La1 147.6(15) . . ?
C12 C11 C10 115(2) . . ?
C12 C11 C16 128(2) . . ?
C10 C11 C16 117(2) . . ?
C3 C2 C7 116(2) . . ?
C3 C2 Ir1 133(2) . . ?
C7 C2 Ir1 110.7(17) . . ?
C11 C12 N2 127(2) . . ?
C11 C12 H12 116.4 . . ?
N2 C12 H12 116.4 . . ?
C2 C3 C4 123(3) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C12 N2 C8 116.6(19) . . ?
C12 N2 Ir1 127.2(14) . . ?
C8 N2 Ir1 116.0(16) . . ?
C5 C6 C7 120(3) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
N6 C23 C22 107(2) . . ?
N6 C23 H23A 110.2 . . ?
C22 C23 H23A 110.2 . . ?
N6 C23 H23B 110.2 . . ?
C22 C23 H23B 110.2 . . ?
H23A C23 H23B 108.5 . . ?
C2 C7 C6 120(2) . . ?
C2 C7 C8 118.1(19) . . ?
C6 C7 C8 122(2) . . ?
C11 C16 C17 111(2) . . ?
C11 C16 C15 105(2) . . ?
C17 C16 C15 85(2) . . ?
C11 C16 H16 117 . . ?
C17 C16 H16 117 . . ?
C15 C16 H16 117 . . ?
C6 C5 C4 119(2) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C14 C15 C16 86(2) . . ?
C14 C15 H15A 114.3 . . ?
C16 C15 H15A 114.3 . . ?
C14 C15 H15B 114.3 . . ?
C16 C15 H15B 114.3 . . ?
H15A C15 H15B 111.4 . . ?
C10 C9 C8 119(2) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C23 C22 C21 109(3) . . ?
C23 C22 H22A 109.9 . . ?
C21 C22 H22A 109.9 . . ?
C23 C22 H22B 109.9 . . ?
C21 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
N1 C1 Ir1 175(2) . . ?
C14 C17 C18 122(4) . . ?
C14 C17 C19 117(4) . . ?
C18 C17 C19 103(3) . . ?
C14 C17 C16 87(2) . . ?
C18 C17 C16 119(3) . . ?
C19 C17 C16 110(3) . . ?
C13 C14 C15 111(3) . . ?
C13 C14 C17 112(3) . . ?
C15 C14 C17 88(3) . . ?
C13 C14 H14 114.5 . . ?
C15 C14 H14 114.5 . . ?
C17 C14 H14 114.5 . . ?
C5 C4 C3 122(3) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C9 C8 N2 119(2) . . ?
C9 C8 C7 128(2) . . ?
N2 C8 C7 112(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C27 C26 C25 113(7) . . ?
C27 C26 H26A 109 . . ?
C25 C26 H26A 109 . . ?
C27 C26 H26B 109 . . ?
C25 C26 H26B 109 . . ?
H26A C26 H26B 107.8 . . ?
C20 C21 C22 108(5) . . ?
C20 C21 H21A 110 . . ?
C22 C21 H21A 110 . . ?
C20 C21 H21B 110 . . ?
C22 C21 H21B 110 . . ?
H21A C21 H21B 108.4 . . ?
C14 C13 C10 111(2) . . ?
C14 C13 H13A 109.4 . . ?
C10 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C10 C13 H13B 109.4 . . ?
H13A C13 H13B 108 . . ?
C25 C24 N6 120(4) . . ?
C25 C24 H24A 107.3 . . ?
N6 C24 H24A 107.3 . . ?
C25 C24 H24B 107.3 . . ?
N6 C24 H24B 107.3 . . ?
H24A C24 H24B 106.9 . . ?
C24 C25 C26 104(5) . . ?
H25A C25 H25B 109 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 O1 La1 92(3) . . ?
O1 N3 O1 123(6) . 2_665 ?
O1 N3 O2 118(3) . . ?
O1 N3 O2 118(3) 2_665 . ?
O1 N3 La1 62(3) . . ?
O1 N3 La1 62(3) 2_665 . ?
O2 N3 La1 180 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 O8 N5 180 2_665 . ?
La1 O8 La1 180 9 . ?
N4 O4 O3 57(4) . . ?
N4 O4 La1 82(2) . . ?
O3 O4 La1 61(2) . . ?
O4 N4 O5 130(3) . . ?
O4 N4 O3 67(9) . . ?
O5 N4 O3 101(8) . . ?
O4 N4 O6 114(2) . . ?
O5 N4 O6 116(2) . . ?
O3 N4 O6 108(3) . . ?
O4 N4 La1 72(2) . . ?
O5 N4 La1 62.4(18) . . ?
O3 N4 La1 57(2) . . ?
O6 N4 La1 162(3) . . ?
O7 O5 N4 152(10) . . ?
O7 O5 La1 67(4) . . ?
N4 O5 La1 91(2) . . ?
O7 N5 O7 144(6) . 9 ?
O7 N5 O8 108(3) . . ?
O7 N5 O8 108(3) 9 . ?
N4 O3 O4 56(5) . . ?
N4 O3 La1 97(3) . . ?
O4 O3 La1 88(5) . . ?
O5 O7 N5 158(7) . . ?
O5 O7 La1 92(4) . . ?
N5 O7 La1 109(3) . . ?

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
C9 C10 C11 C12 3(4) . . . . ?
C13 C10 C11 C12 -178(3) . . . . ?
C9 C10 C11 C16 179(3) . . . . ?
C13 C10 C11 C16 -3(4) . . . . ?
C10 C11 C12 N2 -6(4) . . . . ?
C16 C11 C12 N2 179(2) . . . . ?
C7 C2 C3 C4 0(3) . . . . ?
Ir1 C2 C3 C4 179.0(16) . . . . ?
C11 C12 N2 C8 6(4) . . . . ?
C11 C12 N2 Ir1 -179(2) . . . . ?
C23 N6 C23 C22 58(3) 12_556 . . . ?
C24 N6 C23 C22 -63(5) 12_556 . . . ?
C24 N6 C23 C22 -177(3) . . . . ?
C3 C2 C7 C6 0(3) . . . . ?
Ir1 C2 C7 C6 -179.2(18) . . . . ?
C3 C2 C7 C8 175.7(18) . . . . ?
Ir1 C2 C7 C8 -4(2) . . . . ?
C5 C6 C7 C2 -4(4) . . . . ?
C5 C6 C7 C8 -180(2) . . . . ?
C12 C11 C16 C17 133(3) . . . . ?
C10 C11 C16 C17 -42(3) . . . . ?
C12 C11 C16 C15 -136(3) . . . . ?
C10 C11 C16 C15 49(3) . . . . ?
C7 C6 C5 C4 8(5) . . . . ?
C11 C16 C15 C14 -83(3) . . . . ?
C17 C16 C15 C14 27(3) . . . . ?
C11 C10 C9 C8 -1(4) . . . . ?
C13 C10 C9 C8 -179(3) . . . . ?
N6 C23 C22 C21 -170(4) . . . . ?
C11 C16 C17 C14 78(3) . . . . ?
C15 C16 C17 C14 -27(3) . . . . ?
C11 C16 C17 C18 -47(4) . . . . ?
C15 C16 C17 C18 -152(3) . . . . ?
C11 C16 C17 C19 -165(3) . . . . ?
C15 C16 C17 C19 91(3) . . . . ?
C16 C15 C14 C13 86(3) . . . . ?
C16 C15 C14 C17 -27(3) . . . . ?
C18 C17 C14 C13 38(4) . . . . ?
C19 C17 C14 C13 165(3) . . . . ?
C16 C17 C14 C13 -84(3) . . . . ?
C18 C17 C14 C15 150(3) . . . . ?
C19 C17 C14 C15 -83(4) . . . . ?
C16 C17 C14 C15 27(3) . . . . ?
C6 C5 C4 C3 -8(4) . . . . ?
C2 C3 C4 C5 4(4) . . . . ?
C10 C9 C8 N2 1(4) . . . . ?
C10 C9 C8 C7 180(2) . . . . ?
C12 N2 C8 C9 -3(3) . . . . ?
Ir1 N2 C8 C9 -178(2) . . . . ?
C12 N2 C8 C7 178.1(18) . . . . ?
Ir1 N2 C8 C7 3(2) . . . . ?
C2 C7 C8 C9 -178(3) . . . . ?
C6 C7 C8 C9 -3(4) . . . . ?
C2 C7 C8 N2 1(3) . . . . ?
C6 C7 C8 N2 176(2) . . . . ?
C23 C22 C21 C20 173(6) . . . . ?
C15 C14 C13 C10 -47(4) . . . . ?
C17 C14 C13 C10 50(4) . . . . ?
C9 C10 C13 C14 179(3) . . . . ?
C11 C10 C13 C14 0(4) . . . . ?
C23 N6 C24 C25 62(5) . . . . ?
C23 N6 C24 C25 -171(4) 12_556 . . . ?
C24 N6 C24 C25 -58(4) 12_556 . . . ?
N6 C24 C25 C26 172(5) . . . . ?
C27 C26 C25 C24 -161(7) . . . . ?



# END of CIF
_exptl_crystal_preparation       Luminescent
