# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_Ir(pnbi)2(tmehd)_100_sq
_database_code_depnum_ccdc_archive 'CCDC 1946594'
loop_
_audit_author_name
_audit_author_address
'Tomoaki Sugaya'
;Education Center, Faculty of Engineering, Chiba Institute of Technology
Japan
;
_audit_update_record             
;
2019-08-12 deposited with the CCDC.	2019-09-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H55 Cl2 Ir N4 O2'
_chemical_formula_weight         1199.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.1126(19)
_cell_length_b                   20.493(3)
_cell_length_c                   18.690(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.009(2)
_cell_angle_gamma                90
_cell_volume                     5716.7(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      27.46

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_F_000             2424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.476
_shelx_estimated_absorpt_T_min   0.544
_shelx_estimated_absorpt_T_max   0.790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            31999
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.688
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13036
_reflns_number_gt                10305
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+0.5130P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13036
_refine_ls_number_parameters     713
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0994
_refine_ls_wR_factor_gt          0.0953
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4332(3) 0.12249(19) 0.5953(2) 0.0284(8) Uani 1 1 d . . . . .
C2 C 0.4317(3) 0.1882(2) 0.5749(2) 0.0348(9) Uani 1 1 d . . . . .
H2 H 0.451349 0.221815 0.608687 0.042 Uiso 1 1 calc R U . . .
C3 C 0.4001(3) 0.2016(2) 0.5029(2) 0.0437(11) Uani 1 1 d . . . . .
H3 H 0.399346 0.245480 0.486512 0.052 Uiso 1 1 calc R U . . .
C4 C 0.3693(3) 0.1523(2) 0.4535(2) 0.0464(12) Uani 1 1 d . . . . .
H4 H 0.348613 0.163659 0.404483 0.056 Uiso 1 1 calc R U . . .
C5 C 0.3682(3) 0.0877(2) 0.4741(2) 0.0413(10) Uani 1 1 d . . . . .
H5 H 0.345983 0.054344 0.440825 0.050 Uiso 1 1 calc R U . . .
C6 C 0.4010(3) 0.07428(19) 0.5457(2) 0.0324(9) Uani 1 1 d . . . . .
C7 C 0.3638(3) -0.04328(19) 0.5582(2) 0.0313(9) Uani 1 1 d . . . . .
C8 C 0.3843(3) -0.0742(2) 0.4969(2) 0.0425(11) Uani 1 1 d . . . . .
H8 H 0.428979 -0.057080 0.471709 0.051 Uiso 1 1 calc R U . . .
C9 C 0.3378(4) -0.1312(2) 0.4729(3) 0.0515(13) Uani 1 1 d . . . . .
H9 H 0.350591 -0.152532 0.430553 0.062 Uiso 1 1 calc R U . . .
C10 C 0.2765(4) -0.1558(3) 0.5084(3) 0.0657(16) Uani 1 1 d . . . . .
H10 H 0.247803 -0.195699 0.492795 0.079 Uiso 1 1 calc R U . . .
C11 C 0.2532(3) -0.1230(2) 0.5693(3) 0.0558(14) Uani 1 1 d . . . . .
H11 H 0.206810 -0.139670 0.593012 0.067 Uiso 1 1 calc R U . . .
C12 C 0.2979(3) -0.0670(2) 0.5942(2) 0.0399(10) Uani 1 1 d . . . . .
H12 H 0.283453 -0.045126 0.635689 0.048 Uiso 1 1 calc R U . . .
C13 C 0.4514(2) 0.02939(18) 0.65391(19) 0.0260(8) Uani 1 1 d . . . . .
C14 C 0.4743(2) -0.02044(18) 0.7102(2) 0.0269(8) Uani 1 1 d . . . . .
C15 C 0.4891(3) -0.08315(19) 0.6900(2) 0.0331(9) Uani 1 1 d . . . . .
H15 H 0.495584 -0.091448 0.641030 0.040 Uiso 1 1 calc R U . . .
C16 C 0.4953(3) -0.1362(2) 0.7390(2) 0.0363(10) Uani 1 1 d . . . . .
C17 C 0.5071(3) -0.2005(2) 0.7154(3) 0.0477(12) Uani 1 1 d . . . . .
H17 H 0.514696 -0.208054 0.666546 0.057 Uiso 1 1 calc R U . . .
C18 C 0.5077(3) -0.2523(3) 0.7622(3) 0.0558(14) Uani 1 1 d . . . . .
H18 H 0.513785 -0.295621 0.745394 0.067 Uiso 1 1 calc R U . . .
C19 C 0.4995(3) -0.2413(2) 0.8333(3) 0.0528(13) Uani 1 1 d . . . . .
H19 H 0.501300 -0.277106 0.865825 0.063 Uiso 1 1 calc R U . . .
C20 C 0.4886(3) -0.1787(2) 0.8583(3) 0.0429(11) Uani 1 1 d . . . . .
H20 H 0.484144 -0.172109 0.907882 0.051 Uiso 1 1 calc R U . . .
C21 C 0.4841(3) -0.12430(19) 0.8114(2) 0.0324(9) Uani 1 1 d . . . . .
C22 C 0.4673(2) -0.0579(2) 0.8343(2) 0.0311(9) Uani 1 1 d . . . . .
C23 C 0.4693(2) -0.00473(18) 0.78514(19) 0.0255(8) Uani 1 1 d . . . . .
C24 C 0.4445(3) -0.0451(2) 0.9025(2) 0.0375(10) Uani 1 1 d . . . . .
H24 H 0.440944 -0.080021 0.935375 0.045 Uiso 1 1 calc R U . . .
C25 C 0.4274(3) 0.0169(2) 0.9223(2) 0.0378(10) Uani 1 1 d . . . . .
H25 H 0.407396 0.024574 0.967263 0.045 Uiso 1 1 calc R U . . .
C26 C 0.4390(2) 0.06895(19) 0.87731(19) 0.0308(9) Uani 1 1 d . . . . .
H26 H 0.428688 0.111861 0.893394 0.037 Uiso 1 1 calc R U . . .
C27 C 0.4651(2) 0.06114(19) 0.80957(19) 0.0273(8) Uani 1 1 d . . . . .
C28 C 0.6208(2) 0.1613(2) 0.9094(2) 0.0279(8) Uani 1 1 d . . . . .
C29 C 0.6606(3) 0.1000(2) 0.9230(2) 0.0331(9) Uani 1 1 d . . . . .
H29 H 0.646747 0.064686 0.890268 0.040 Uiso 1 1 calc R U . . .
C30 C 0.7208(3) 0.0930(2) 0.9863(2) 0.0396(10) Uani 1 1 d . . . . .
H30 H 0.750250 0.052369 0.996501 0.048 Uiso 1 1 calc R U . . .
C31 C 0.7396(3) 0.1446(2) 1.0358(2) 0.0432(11) Uani 1 1 d . . . . .
H31 H 0.781382 0.137968 1.078751 0.052 Uiso 1 1 calc R U . . .
C32 C 0.6986(3) 0.2046(2) 1.0236(2) 0.0379(10) Uani 1 1 d . . . . .
H32 H 0.710510 0.239401 1.057326 0.045 Uiso 1 1 calc R U . . .
C33 C 0.6385(2) 0.21169(19) 0.9587(2) 0.0299(9) Uani 1 1 d . . . . .
C34 C 0.5729(3) 0.3210(2) 0.9717(2) 0.0351(10) Uani 1 1 d . . . . .
C35 C 0.6454(4) 0.3609(2) 0.9928(3) 0.0648(16) Uani 1 1 d . . . . .
H35 H 0.702041 0.350536 0.979856 0.078 Uiso 1 1 calc R U . . .
C36 C 0.6352(5) 0.4167(3) 1.0333(4) 0.098(3) Uani 1 1 d . . . . .
H36 H 0.684746 0.444685 1.048355 0.117 Uiso 1 1 calc R U . . .
C37 C 0.5520(6) 0.4307(3) 1.0511(3) 0.095(3) Uani 1 1 d . . . . .
H37 H 0.544769 0.468817 1.078538 0.114 Uiso 1 1 calc R U . . .
C38 C 0.4792(4) 0.3909(3) 1.0301(3) 0.0696(18) Uani 1 1 d . . . . .
H38 H 0.422247 0.401696 1.042251 0.084 Uiso 1 1 calc R U . . .
C39 C 0.4901(3) 0.3346(2) 0.9908(2) 0.0457(11) Uani 1 1 d . . . . .
H39 H 0.441090 0.305729 0.977188 0.055 Uiso 1 1 calc R U . . .
C40 C 0.5381(2) 0.24396(18) 0.86495(18) 0.0252(8) Uani 1 1 d . . . . .
C41 C 0.4738(2) 0.28514(18) 0.81841(19) 0.0263(8) Uani 1 1 d . . . . .
C42 C 0.4809(3) 0.35069(18) 0.8219(2) 0.0287(9) Uani 1 1 d . . . . .
H42 H 0.533284 0.369267 0.848951 0.034 Uiso 1 1 calc R U . . .
C43 C 0.4133(3) 0.39322(19) 0.78681(19) 0.0278(8) Uani 1 1 d . . . . .
C44 C 0.4253(3) 0.4613(2) 0.7877(2) 0.0358(9) Uani 1 1 d . . . . .
H44 H 0.480678 0.479438 0.809985 0.043 Uiso 1 1 calc R U . . .
C45 C 0.3573(3) 0.5022(2) 0.7564(2) 0.0419(11) Uani 1 1 d . . . . .
H45 H 0.366144 0.548079 0.756705 0.050 Uiso 1 1 calc R U . . .
C46 C 0.2763(3) 0.4759(2) 0.7246(2) 0.0435(11) Uani 1 1 d . . . . .
H46 H 0.229474 0.504039 0.703369 0.052 Uiso 1 1 calc R U . . .
C47 C 0.2629(3) 0.4092(2) 0.7233(2) 0.0350(9) Uani 1 1 d . . . . .
H47 H 0.206701 0.392064 0.701516 0.042 Uiso 1 1 calc R U . . .
C48 C 0.3311(3) 0.36620(18) 0.7538(2) 0.0289(8) Uani 1 1 d . . . . .
C49 C 0.3221(2) 0.29556(19) 0.74913(19) 0.0270(8) Uani 1 1 d . . . . .
C50 C 0.3966(2) 0.25472(18) 0.77343(18) 0.0240(8) Uani 1 1 d . . . . .
C51 C 0.2414(3) 0.2660(2) 0.7178(2) 0.0322(9) Uani 1 1 d . . . . .
H51 H 0.189700 0.292094 0.703753 0.039 Uiso 1 1 calc R U . . .
C52 C 0.2366(3) 0.1995(2) 0.7072(2) 0.0346(9) Uani 1 1 d . . . . .
H52 H 0.180839 0.179774 0.688496 0.042 Uiso 1 1 calc R U . . .
C53 C 0.3126(3) 0.1612(2) 0.7238(2) 0.0297(8) Uani 1 1 d . . . . .
H53 H 0.307926 0.115734 0.714133 0.036 Uiso 1 1 calc R U . . .
C54 C 0.3959(2) 0.18673(18) 0.75420(18) 0.0255(8) Uani 1 1 d . . . . .
C58 C 0.7852(3) 0.0634(2) 0.7454(3) 0.0526(13) Uani 1 1 d D . . . .
C59 C 0.7054(3) 0.1113(2) 0.7417(2) 0.0325(9) Uani 1 1 d D . . . .
C60 C 0.7168(3) 0.1765(2) 0.7241(2) 0.0360(10) Uani 1 1 d . . . . .
H60 H 0.776766 0.189482 0.722375 0.043 Uiso 1 1 calc R U . . .
C61 C 0.6523(3) 0.22527(19) 0.70853(19) 0.0289(8) Uani 1 1 d . . . . .
C62 C 0.6802(3) 0.29456(19) 0.6902(2) 0.0354(9) Uani 1 1 d . . . . .
C63 C 0.5991(3) 0.3352(2) 0.6591(3) 0.0509(12) Uani 1 1 d . . . . .
H63A H 0.618285 0.379603 0.649588 0.076 Uiso 1 1 calc R U . . .
H63B H 0.556847 0.336711 0.693892 0.076 Uiso 1 1 calc R U . . .
H63C H 0.569716 0.315454 0.613772 0.076 Uiso 1 1 calc R U . . .
C64 C 0.7246(4) 0.3243(2) 0.7636(3) 0.0565(14) Uani 1 1 d . . . . .
H64A H 0.775901 0.297364 0.784355 0.085 Uiso 1 1 calc R U . . .
H64B H 0.680870 0.325548 0.797162 0.085 Uiso 1 1 calc R U . . .
H64C H 0.745146 0.368688 0.755706 0.085 Uiso 1 1 calc R U . . .
C65 C 0.7455(3) 0.2954(2) 0.6361(3) 0.0601(14) Uani 1 1 d . . . . .
H65A H 0.720209 0.270589 0.592905 0.090 Uiso 1 1 calc R U . . .
H65B H 0.802284 0.275614 0.658116 0.090 Uiso 1 1 calc R U . . .
H65C H 0.755976 0.340588 0.622438 0.090 Uiso 1 1 calc R U . . .
C55A C 0.7578(6) 0.0144(4) 0.6785(4) 0.058(3) Uani 0.556(7) 1 d D U P A 1
H55A H 0.752723 0.038831 0.632958 0.086 Uiso 0.556(7) 1 calc R U P A 1
H55B H 0.700175 -0.006039 0.682431 0.086 Uiso 0.556(7) 1 calc R U P A 1
H55C H 0.803862 -0.019343 0.679375 0.086 Uiso 0.556(7) 1 calc R U P A 1
C56A C 0.7891(6) 0.0180(4) 0.8132(4) 0.052(3) Uani 0.556(7) 1 d D U P A 1
H56A H 0.840998 -0.011066 0.815994 0.078 Uiso 0.556(7) 1 calc R U P A 1
H56B H 0.734151 -0.008112 0.808794 0.078 Uiso 0.556(7) 1 calc R U P A 1
H56C H 0.794477 0.044719 0.857118 0.078 Uiso 0.556(7) 1 calc R U P A 1
C57A C 0.8756(5) 0.0897(4) 0.7414(6) 0.070(3) Uani 0.556(7) 1 d D U P A 1
H57A H 0.875790 0.109850 0.693877 0.105 Uiso 0.556(7) 1 calc R U P A 1
H57B H 0.919395 0.054067 0.748165 0.105 Uiso 0.556(7) 1 calc R U P A 1
H57C H 0.891349 0.122424 0.779438 0.105 Uiso 0.556(7) 1 calc R U P A 1
C55B C 0.8546(7) 0.0910(6) 0.8129(5) 0.070(4) Uani 0.444(7) 1 d D U P A 2
H55D H 0.824753 0.093708 0.855723 0.104 Uiso 0.444(7) 1 calc R U P A 2
H55E H 0.874984 0.134549 0.801113 0.104 Uiso 0.444(7) 1 calc R U P A 2
H55F H 0.906139 0.061600 0.822809 0.104 Uiso 0.444(7) 1 calc R U P A 2
C56B C 0.8341(7) 0.0772(5) 0.6799(5) 0.063(4) Uani 0.444(7) 1 d D U P A 2
H56D H 0.889120 0.051172 0.684594 0.094 Uiso 0.444(7) 1 calc R U P A 2
H56E H 0.849156 0.123635 0.678842 0.094 Uiso 0.444(7) 1 calc R U P A 2
H56F H 0.794870 0.065377 0.634930 0.094 Uiso 0.444(7) 1 calc R U P A 2
C57B C 0.7629(9) -0.0039(4) 0.7604(9) 0.092(5) Uani 0.444(7) 1 d D U P A 2
H57D H 0.735702 -0.005446 0.804662 0.138 Uiso 0.444(7) 1 calc R U P A 2
H57E H 0.817464 -0.030430 0.766872 0.138 Uiso 0.444(7) 1 calc R U P A 2
H57F H 0.720396 -0.021020 0.719713 0.138 Uiso 0.444(7) 1 calc R U P A 2
Cl1 Cl 0.8274(2) 0.31648(15) 0.47433(13) 0.1676(12) Uani 1 1 d . . . . .
Ir1 Ir 0.51046(2) 0.13673(2) 0.75748(2) 0.02265(6) Uani 1 1 d . . . . .
N1 N 0.4638(2) 0.09300(14) 0.66209(15) 0.0248(6) Uani 1 1 d . . . . .
N2 N 0.4117(2) 0.01525(15) 0.58417(16) 0.0296(7) Uani 1 1 d . . . . .
N3 N 0.55849(19) 0.18275(14) 0.85123(15) 0.0240(6) Uani 1 1 d . . . . .
N4 N 0.5856(2) 0.26350(15) 0.93063(15) 0.0281(7) Uani 1 1 d . . . . .
O1 O 0.63334(17) 0.08554(12) 0.75413(14) 0.0302(6) Uani 1 1 d . . . . .
O2 O 0.56822(17) 0.21737(12) 0.70811(13) 0.0282(6) Uani 1 1 d . . . . .
Cl2 Cl 0.6523(4) 0.3527(3) 0.4061(3) 0.340(3) Uani 1 1 d . . . . .
C66 C 0.7461(6) 0.3196(6) 0.3968(4) 0.159(4) Uani 1 1 d . . . . .
H66A H 0.771326 0.343859 0.358837 0.191 Uiso 1 1 calc R U . . .
H66B H 0.734021 0.274525 0.378976 0.191 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.398(5) . ?
C1 N1 1.399(4) . ?
C1 C6 1.389(5) . ?
C2 C3 1.384(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.396(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(5) . ?
C5 H5 0.9500 . ?
C6 N2 1.403(5) . ?
C7 C12 1.375(5) . ?
C7 C8 1.386(5) . ?
C7 N2 1.445(5) . ?
C8 C9 1.400(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.320(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.413(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.375(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 N1 1.322(4) . ?
C13 N2 1.378(4) . ?
C13 C14 1.468(5) . ?
C14 C15 1.368(5) . ?
C14 C23 1.451(5) . ?
C15 C16 1.415(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.410(6) . ?
C16 C21 1.410(5) . ?
C17 C18 1.376(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.373(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.412(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.460(6) . ?
C22 C24 1.398(5) . ?
C22 C23 1.429(5) . ?
C23 C27 1.429(5) . ?
C24 C25 1.359(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(5) . ?
C26 H26 0.9500 . ?
C27 Ir1 2.006(4) . ?
C28 N3 1.393(4) . ?
C28 C33 1.381(5) . ?
C28 C29 1.399(5) . ?
C29 C30 1.382(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.404(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.380(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.405(5) . ?
C32 H32 0.9500 . ?
C33 N4 1.381(5) . ?
C34 C35 1.374(6) . ?
C34 C39 1.383(6) . ?
C34 N4 1.435(5) . ?
C35 C36 1.392(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.381(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.377(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.391(6) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 N3 1.326(5) . ?
C40 N4 1.381(4) . ?
C40 C41 1.466(5) . ?
C41 C42 1.348(5) . ?
C41 C50 1.466(5) . ?
C42 C43 1.422(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.408(5) . ?
C43 C48 1.411(5) . ?
C44 C45 1.382(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.382(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.407(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.455(5) . ?
C49 C50 1.420(5) . ?
C49 C51 1.404(5) . ?
C50 C54 1.438(5) . ?
C51 C52 1.377(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.385(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.399(5) . ?
C53 H53 0.9500 . ?
C54 Ir1 2.005(4) . ?
C58 C57B 1.458(8) . ?
C58 C57A 1.481(7) . ?
C58 C59 1.547(5) . ?
C58 C56A 1.565(7) . ?
C58 C56B 1.552(7) . ?
C58 C55B 1.611(8) . ?
C58 C55A 1.606(7) . ?
C59 O1 1.264(4) . ?
C59 C60 1.392(6) . ?
C60 C61 1.395(5) . ?
C60 H60 0.9500 . ?
C61 O2 1.280(4) . ?
C61 C62 1.535(5) . ?
C62 C65 1.519(6) . ?
C62 C63 1.521(6) . ?
C62 C64 1.554(6) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
C56A H56A 0.9800 . ?
C56A H56B 0.9800 . ?
C56A H56C 0.9800 . ?
C57A H57A 0.9800 . ?
C57A H57B 0.9800 . ?
C57A H57C 0.9800 . ?
C55B H55D 0.9800 . ?
C55B H55E 0.9800 . ?
C55B H55F 0.9800 . ?
C56B H56D 0.9800 . ?
C56B H56E 0.9800 . ?
C56B H56F 0.9800 . ?
C57B H57D 0.9800 . ?
C57B H57E 0.9800 . ?
C57B H57F 0.9800 . ?
Cl1 C66 1.749(8) . ?
Ir1 N1 2.021(3) . ?
Ir1 N3 2.022(3) . ?
Ir1 O1 2.142(2) . ?
Ir1 O2 2.144(2) . ?
Cl2 C66 1.604(9) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?

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 C1 N1 130.4(4) . . ?
C2 C1 C6 121.0(4) . . ?
N1 C1 C6 108.7(3) . . ?
C1 C2 C3 116.3(4) . . ?
C1 C2 H2 121.8 . . ?
C3 C2 H2 121.8 . . ?
C4 C3 C2 121.9(4) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 121.8(4) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 116.3(4) . . ?
C4 C5 H5 121.8 . . ?
C6 C5 H5 121.8 . . ?
C5 C6 N2 131.6(4) . . ?
C5 C6 C1 122.6(4) . . ?
N2 C6 C1 105.8(3) . . ?
C12 C7 C8 121.0(4) . . ?
C12 C7 N2 119.5(3) . . ?
C8 C7 N2 119.5(4) . . ?
C7 C8 C9 118.8(4) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C10 C9 C8 120.9(4) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 120.4(5) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 119.9(5) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C7 C12 C11 119.0(4) . . ?
C7 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
N1 C13 N2 110.5(3) . . ?
N1 C13 C14 126.1(3) . . ?
N2 C13 C14 123.4(3) . . ?
C15 C14 C23 120.7(3) . . ?
C15 C14 C13 119.1(3) . . ?
C23 C14 C13 119.7(3) . . ?
C14 C15 C16 122.6(4) . . ?
C14 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C15 C16 C17 120.8(4) . . ?
C15 C16 C21 118.9(4) . . ?
C17 C16 C21 120.1(4) . . ?
C18 C17 C16 120.7(5) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 119.7(5) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C20 120.8(4) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C21 121.3(5) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C20 C21 C16 117.2(4) . . ?
C20 C21 C22 123.2(4) . . ?
C16 C21 C22 119.6(4) . . ?
C24 C22 C23 118.4(4) . . ?
C24 C22 C21 121.4(4) . . ?
C23 C22 C21 120.1(4) . . ?
C27 C23 C22 120.6(3) . . ?
C27 C23 C14 122.0(3) . . ?
C22 C23 C14 117.4(3) . . ?
C25 C24 C22 120.6(4) . . ?
C25 C24 H24 119.7 . . ?
C22 C24 H24 119.7 . . ?
C24 C25 C26 120.5(4) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C27 122.9(4) . . ?
C25 C26 H26 118.6 . . ?
C27 C26 H26 118.6 . . ?
C26 C27 C23 115.6(3) . . ?
C26 C27 Ir1 121.3(3) . . ?
C23 C27 Ir1 122.6(3) . . ?
N3 C28 C33 108.7(3) . . ?
N3 C28 C29 130.1(4) . . ?
C33 C28 C29 121.2(3) . . ?
C30 C29 C28 117.1(4) . . ?
C30 C29 H29 121.5 . . ?
C28 C29 H29 121.5 . . ?
C29 C30 C31 121.6(4) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C32 C31 C30 121.5(4) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C31 C32 C33 116.6(4) . . ?
C31 C32 H32 121.7 . . ?
C33 C32 H32 121.7 . . ?
N4 C33 C28 106.4(3) . . ?
N4 C33 C32 131.6(4) . . ?
C28 C33 C32 122.0(4) . . ?
C35 C34 C39 121.3(4) . . ?
C35 C34 N4 118.4(4) . . ?
C39 C34 N4 120.3(4) . . ?
C34 C35 C36 119.6(6) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C37 C36 C35 118.9(6) . . ?
C37 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
C36 C37 C38 121.7(5) . . ?
C36 C37 H37 119.2 . . ?
C38 C37 H37 119.2 . . ?
C39 C38 C37 119.1(5) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C38 C39 C34 119.3(5) . . ?
C38 C39 H39 120.3 . . ?
C34 C39 H39 120.3 . . ?
N3 C40 N4 110.0(3) . . ?
N3 C40 C41 125.6(3) . . ?
N4 C40 C41 124.4(3) . . ?
C42 C41 C50 120.1(4) . . ?
C42 C41 C40 120.3(4) . . ?
C50 C41 C40 119.3(3) . . ?
C41 C42 C43 122.9(4) . . ?
C41 C42 H42 118.6 . . ?
C43 C42 H42 118.6 . . ?
C44 C43 C48 119.8(4) . . ?
C44 C43 C42 121.4(4) . . ?
C48 C43 C42 118.7(3) . . ?
C43 C44 C45 120.7(4) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C46 C45 C44 119.7(4) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C45 C46 C47 120.7(4) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C46 C47 C48 121.1(4) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 H47 119.5 . . ?
C47 C48 C43 118.1(3) . . ?
C47 C48 C49 122.8(4) . . ?
C43 C48 C49 119.0(4) . . ?
C50 C49 C51 118.2(3) . . ?
C50 C49 C48 120.3(3) . . ?
C51 C49 C48 121.5(4) . . ?
C49 C50 C54 121.1(3) . . ?
C49 C50 C41 116.9(3) . . ?
C54 C50 C41 122.0(3) . . ?
C52 C51 C49 120.7(4) . . ?
C52 C51 H51 119.6 . . ?
C49 C51 H51 119.6 . . ?
C51 C52 C53 120.3(4) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C52 C53 C54 122.8(4) . . ?
C52 C53 H53 118.6 . . ?
C54 C53 H53 118.6 . . ?
C53 C54 C50 115.8(3) . . ?
C53 C54 Ir1 122.6(3) . . ?
C50 C54 Ir1 121.0(3) . . ?
C57B C58 C59 114.0(6) . . ?
C57A C58 C59 119.1(5) . . ?
C57A C58 C56A 109.8(6) . . ?
C59 C58 C56A 110.1(4) . . ?
C57B C58 C56B 118.5(8) . . ?
C59 C58 C56B 108.3(5) . . ?
C57B C58 C55B 108.9(8) . . ?
C59 C58 C55B 102.7(5) . . ?
C56B C58 C55B 102.8(6) . . ?
C57A C58 C55A 108.3(6) . . ?
C59 C58 C55A 104.9(4) . . ?
C56A C58 C55A 103.3(5) . . ?
O1 C59 C60 125.9(4) . . ?
O1 C59 C58 114.5(3) . . ?
C60 C59 C58 119.6(4) . . ?
C59 C60 C61 129.0(4) . . ?
C59 C60 H60 115.5 . . ?
C61 C60 H60 115.5 . . ?
O2 C61 C60 124.8(4) . . ?
O2 C61 C62 115.0(3) . . ?
C60 C61 C62 120.1(4) . . ?
C65 C62 C61 112.9(3) . . ?
C65 C62 C63 107.9(4) . . ?
C61 C62 C63 111.0(3) . . ?
C65 C62 C64 110.4(4) . . ?
C61 C62 C64 105.2(3) . . ?
C63 C62 C64 109.5(4) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C58 C55A H55A 109.5 . . ?
C58 C55A H55B 109.5 . . ?
H55A C55A H55B 109.5 . . ?
C58 C55A H55C 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
C58 C56A H56A 109.5 . . ?
C58 C56A H56B 109.5 . . ?
H56A C56A H56B 109.5 . . ?
C58 C56A H56C 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
C58 C57A H57A 109.5 . . ?
C58 C57A H57B 109.5 . . ?
H57A C57A H57B 109.5 . . ?
C58 C57A H57C 109.5 . . ?
H57A C57A H57C 109.5 . . ?
H57B C57A H57C 109.5 . . ?
C58 C55B H55D 109.5 . . ?
C58 C55B H55E 109.5 . . ?
H55D C55B H55E 109.5 . . ?
C58 C55B H55F 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
C58 C56B H56D 109.5 . . ?
C58 C56B H56E 109.5 . . ?
H56D C56B H56E 109.5 . . ?
C58 C56B H56F 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
C58 C57B H57D 109.5 . . ?
C58 C57B H57E 109.5 . . ?
H57D C57B H57E 109.5 . . ?
C58 C57B H57F 109.5 . . ?
H57D C57B H57F 109.5 . . ?
H57E C57B H57F 109.5 . . ?
C54 Ir1 C27 92.90(15) . . ?
C54 Ir1 N1 91.10(13) . . ?
C27 Ir1 N1 89.27(13) . . ?
C54 Ir1 N3 88.81(13) . . ?
C27 Ir1 N3 92.47(13) . . ?
N1 Ir1 N3 178.26(11) . . ?
C54 Ir1 O1 176.33(11) . . ?
C27 Ir1 O1 89.97(13) . . ?
N1 Ir1 O1 86.65(11) . . ?
N3 Ir1 O1 93.35(11) . . ?
C54 Ir1 O2 90.05(12) . . ?
C27 Ir1 O2 175.48(12) . . ?
N1 Ir1 O2 94.10(11) . . ?
N3 Ir1 O2 84.16(11) . . ?
O1 Ir1 O2 87.23(10) . . ?
C13 N1 C1 107.5(3) . . ?
C13 N1 Ir1 124.2(2) . . ?
C1 N1 Ir1 128.1(2) . . ?
C13 N2 C6 107.5(3) . . ?
C13 N2 C7 127.8(3) . . ?
C6 N2 C7 122.2(3) . . ?
C40 N3 C28 107.2(3) . . ?
C40 N3 Ir1 123.1(2) . . ?
C28 N3 Ir1 129.5(3) . . ?
C33 N4 C40 107.7(3) . . ?
C33 N4 C34 123.1(3) . . ?
C40 N4 C34 128.2(3) . . ?
C59 O1 Ir1 125.2(2) . . ?
C61 O2 Ir1 124.4(2) . . ?
Cl2 C66 Cl1 116.4(6) . . ?
Cl2 C66 H66A 108.2 . . ?
Cl1 C66 H66A 108.2 . . ?
Cl2 C66 H66B 108.2 . . ?
Cl1 C66 H66B 108.2 . . ?
H66A C66 H66B 107.4 . . ?

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
N1 C1 C2 C3 177.3(4) . . . . ?
C6 C1 C2 C3 -2.5(6) . . . . ?
C1 C2 C3 C4 1.5(7) . . . . ?
C2 C3 C4 C5 0.5(7) . . . . ?
C3 C4 C5 C6 -1.4(7) . . . . ?
C4 C5 C6 N2 -178.3(4) . . . . ?
C4 C5 C6 C1 0.4(6) . . . . ?
C2 C1 C6 C5 1.6(6) . . . . ?
N1 C1 C6 C5 -178.2(4) . . . . ?
C2 C1 C6 N2 -179.4(4) . . . . ?
N1 C1 C6 N2 0.7(4) . . . . ?
C12 C7 C8 C9 -1.3(7) . . . . ?
N2 C7 C8 C9 179.4(4) . . . . ?
C7 C8 C9 C10 -0.9(8) . . . . ?
C8 C9 C10 C11 3.3(9) . . . . ?
C9 C10 C11 C12 -3.4(9) . . . . ?
C8 C7 C12 C11 1.2(7) . . . . ?
N2 C7 C12 C11 -179.6(4) . . . . ?
C10 C11 C12 C7 1.1(8) . . . . ?
N1 C13 C14 C15 -156.0(4) . . . . ?
N2 C13 C14 C15 25.2(6) . . . . ?
N1 C13 C14 C23 32.1(6) . . . . ?
N2 C13 C14 C23 -146.7(4) . . . . ?
C23 C14 C15 C16 3.6(6) . . . . ?
C13 C14 C15 C16 -168.2(4) . . . . ?
C14 C15 C16 C17 177.4(4) . . . . ?
C14 C15 C16 C21 1.2(6) . . . . ?
C15 C16 C17 C18 -176.1(4) . . . . ?
C21 C16 C17 C18 0.1(7) . . . . ?
C16 C17 C18 C19 -2.0(7) . . . . ?
C17 C18 C19 C20 1.4(7) . . . . ?
C18 C19 C20 C21 1.1(7) . . . . ?
C19 C20 C21 C16 -2.9(6) . . . . ?
C19 C20 C21 C22 176.2(4) . . . . ?
C15 C16 C21 C20 178.5(4) . . . . ?
C17 C16 C21 C20 2.3(6) . . . . ?
C15 C16 C21 C22 -0.5(6) . . . . ?
C17 C16 C21 C22 -176.8(4) . . . . ?
C20 C21 C22 C24 -7.3(6) . . . . ?
C16 C21 C22 C24 171.7(4) . . . . ?
C20 C21 C22 C23 176.1(4) . . . . ?
C16 C21 C22 C23 -4.9(6) . . . . ?
C24 C22 C23 C27 11.9(5) . . . . ?
C21 C22 C23 C27 -171.4(3) . . . . ?
C24 C22 C23 C14 -167.3(3) . . . . ?
C21 C22 C23 C14 9.4(5) . . . . ?
C15 C14 C23 C27 172.0(4) . . . . ?
C13 C14 C23 C27 -16.3(5) . . . . ?
C15 C14 C23 C22 -8.8(5) . . . . ?
C13 C14 C23 C22 162.9(3) . . . . ?
C23 C22 C24 C25 -2.1(6) . . . . ?
C21 C22 C24 C25 -178.7(4) . . . . ?
C22 C24 C25 C26 -5.0(6) . . . . ?
C24 C25 C26 C27 2.3(6) . . . . ?
C25 C26 C27 C23 7.1(5) . . . . ?
C25 C26 C27 Ir1 -164.5(3) . . . . ?
C22 C23 C27 C26 -14.1(5) . . . . ?
C14 C23 C27 C26 165.1(3) . . . . ?
C22 C23 C27 Ir1 157.5(3) . . . . ?
C14 C23 C27 Ir1 -23.4(5) . . . . ?
N3 C28 C29 C30 -179.9(4) . . . . ?
C33 C28 C29 C30 -2.6(6) . . . . ?
C28 C29 C30 C31 1.8(6) . . . . ?
C29 C30 C31 C32 0.0(7) . . . . ?
C30 C31 C32 C33 -0.9(6) . . . . ?
N3 C28 C33 N4 0.8(4) . . . . ?
C29 C28 C33 N4 -176.9(3) . . . . ?
N3 C28 C33 C32 179.5(4) . . . . ?
C29 C28 C33 C32 1.8(6) . . . . ?
C31 C32 C33 N4 178.4(4) . . . . ?
C31 C32 C33 C28 0.1(6) . . . . ?
C39 C34 C35 C36 -1.0(8) . . . . ?
N4 C34 C35 C36 -179.4(5) . . . . ?
C34 C35 C36 C37 -0.2(10) . . . . ?
C35 C36 C37 C38 0.2(11) . . . . ?
C36 C37 C38 C39 0.9(9) . . . . ?
C37 C38 C39 C34 -2.1(7) . . . . ?
C35 C34 C39 C38 2.1(7) . . . . ?
N4 C34 C39 C38 -179.5(4) . . . . ?
N3 C40 C41 C42 -155.5(4) . . . . ?
N4 C40 C41 C42 25.5(6) . . . . ?
N3 C40 C41 C50 30.6(5) . . . . ?
N4 C40 C41 C50 -148.4(3) . . . . ?
C50 C41 C42 C43 3.9(6) . . . . ?
C40 C41 C42 C43 -170.0(3) . . . . ?
C41 C42 C43 C44 -175.9(4) . . . . ?
C41 C42 C43 C48 7.3(5) . . . . ?
C48 C43 C44 C45 -0.1(6) . . . . ?
C42 C43 C44 C45 -176.8(4) . . . . ?
C43 C44 C45 C46 0.7(6) . . . . ?
C44 C45 C46 C47 -0.5(7) . . . . ?
C45 C46 C47 C48 -0.4(6) . . . . ?
C46 C47 C48 C43 1.0(6) . . . . ?
C46 C47 C48 C49 -175.5(4) . . . . ?
C44 C43 C48 C47 -0.8(5) . . . . ?
C42 C43 C48 C47 176.0(3) . . . . ?
C44 C43 C48 C49 175.9(3) . . . . ?
C42 C43 C48 C49 -7.3(5) . . . . ?
C47 C48 C49 C50 172.7(3) . . . . ?
C43 C48 C49 C50 -3.9(5) . . . . ?
C47 C48 C49 C51 -4.4(6) . . . . ?
C43 C48 C49 C51 179.1(3) . . . . ?
C51 C49 C50 C54 12.0(5) . . . . ?
C48 C49 C50 C54 -165.2(3) . . . . ?
C51 C49 C50 C41 -168.3(3) . . . . ?
C48 C49 C50 C41 14.6(5) . . . . ?
C42 C41 C50 C49 -14.7(5) . . . . ?
C40 C41 C50 C49 159.2(3) . . . . ?
C42 C41 C50 C54 165.0(3) . . . . ?
C40 C41 C50 C54 -21.1(5) . . . . ?
C50 C49 C51 C52 -3.7(5) . . . . ?
C48 C49 C51 C52 173.4(4) . . . . ?
C49 C51 C52 C53 -3.5(6) . . . . ?
C51 C52 C53 C54 2.6(6) . . . . ?
C52 C53 C54 C50 5.3(5) . . . . ?
C52 C53 C54 Ir1 -165.7(3) . . . . ?
C49 C50 C54 C53 -12.6(5) . . . . ?
C41 C50 C54 C53 167.7(3) . . . . ?
C49 C50 C54 Ir1 158.6(3) . . . . ?
C41 C50 C54 Ir1 -21.1(5) . . . . ?
C57B C58 C59 O1 1.8(9) . . . . ?
C57A C58 C59 O1 -172.0(6) . . . . ?
C56A C58 C59 O1 -44.0(6) . . . . ?
C56B C58 C59 O1 135.9(6) . . . . ?
C55B C58 C59 O1 -115.8(5) . . . . ?
C55A C58 C59 O1 66.6(5) . . . . ?
C57B C58 C59 C60 -176.7(8) . . . . ?
C57A C58 C59 C60 9.5(7) . . . . ?
C56A C58 C59 C60 137.5(5) . . . . ?
C56B C58 C59 C60 -42.6(7) . . . . ?
C55B C58 C59 C60 65.7(6) . . . . ?
C55A C58 C59 C60 -111.9(5) . . . . ?
O1 C59 C60 C61 -7.6(7) . . . . ?
C58 C59 C60 C61 170.7(4) . . . . ?
C59 C60 C61 O2 0.1(7) . . . . ?
C59 C60 C61 C62 -180.0(4) . . . . ?
O2 C61 C62 C65 -134.0(4) . . . . ?
C60 C61 C62 C65 46.0(5) . . . . ?
O2 C61 C62 C63 -12.7(5) . . . . ?
C60 C61 C62 C63 167.3(4) . . . . ?
O2 C61 C62 C64 105.6(4) . . . . ?
C60 C61 C62 C64 -74.3(5) . . . . ?
N2 C13 N1 C1 -1.3(4) . . . . ?
C14 C13 N1 C1 179.8(3) . . . . ?
N2 C13 N1 Ir1 174.7(2) . . . . ?
C14 C13 N1 Ir1 -4.3(5) . . . . ?
C2 C1 N1 C13 -179.5(4) . . . . ?
C6 C1 N1 C13 0.3(4) . . . . ?
C2 C1 N1 Ir1 4.7(6) . . . . ?
C6 C1 N1 Ir1 -175.5(3) . . . . ?
N1 C13 N2 C6 1.8(4) . . . . ?
C14 C13 N2 C6 -179.3(3) . . . . ?
N1 C13 N2 C7 -160.4(3) . . . . ?
C14 C13 N2 C7 18.6(6) . . . . ?
C5 C6 N2 C13 177.3(4) . . . . ?
C1 C6 N2 C13 -1.5(4) . . . . ?
C5 C6 N2 C7 -19.2(7) . . . . ?
C1 C6 N2 C7 161.9(3) . . . . ?
C12 C7 N2 C13 49.2(6) . . . . ?
C8 C7 N2 C13 -131.5(4) . . . . ?
C12 C7 N2 C6 -110.6(4) . . . . ?
C8 C7 N2 C6 68.7(5) . . . . ?
N4 C40 N3 C28 0.1(4) . . . . ?
C41 C40 N3 C28 -178.9(3) . . . . ?
N4 C40 N3 Ir1 -175.7(2) . . . . ?
C41 C40 N3 Ir1 5.2(5) . . . . ?
C33 C28 N3 C40 -0.6(4) . . . . ?
C29 C28 N3 C40 176.9(4) . . . . ?
C33 C28 N3 Ir1 174.9(3) . . . . ?
C29 C28 N3 Ir1 -7.6(6) . . . . ?
C28 C33 N4 C40 -0.7(4) . . . . ?
C32 C33 N4 C40 -179.3(4) . . . . ?
C28 C33 N4 C34 168.6(4) . . . . ?
C32 C33 N4 C34 -9.9(7) . . . . ?
N3 C40 N4 C33 0.4(4) . . . . ?
C41 C40 N4 C33 179.5(3) . . . . ?
N3 C40 N4 C34 -168.3(4) . . . . ?
C41 C40 N4 C34 10.8(6) . . . . ?
C35 C34 N4 C33 66.2(6) . . . . ?
C39 C34 N4 C33 -112.3(4) . . . . ?
C35 C34 N4 C40 -126.8(5) . . . . ?
C39 C34 N4 C40 54.8(6) . . . . ?
C60 C59 O1 Ir1 -3.8(6) . . . . ?
C58 C59 O1 Ir1 177.8(2) . . . . ?
C60 C61 O2 Ir1 17.0(5) . . . . ?
C62 C61 O2 Ir1 -162.9(2) . . . . ?

_refine_diff_density_max         2.001
_refine_diff_density_min         -1.548
_refine_diff_density_rms         0.108



####################################################################### 
# 
# 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_20130729_taya-Hagaken-kie
_database_code_depnum_ccdc_archive 'CCDC 1946595'
loop_
_audit_author_name
_audit_author_address
'Tomoaki Sugaya'
;Education Center, Faculty of Engineering, Chiba Institute of Technology
Japan
;
_audit_update_record             
;
2019-08-12 deposited with the CCDC.	2019-09-26 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C51 H37 Ir N4 O2'
_chemical_formula_moiety         'C51 H37 Ir N4 O2'
_chemical_formula_weight         930.10
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   20.490(5)
_cell_length_b                   13.025(3)
_cell_length_c                   15.824(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.930(3)
_cell_angle_gamma                90.0000
_cell_volume                     4061.1(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7858
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      31.36
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.097
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.084
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1856.00
_exptl_absorpt_coefficient_mu    3.344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_T_max  0.755

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            33031
_diffrn_reflns_av_R_equivalents  0.1159
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             9291
_reflns_number_gt                7020
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0913
_refine_ls_wR_factor_ref         0.1660
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9291
_refine_ls_number_parameters     525
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0256P)²+29.2156P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         2.030
_refine_diff_density_min         -2.220
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Ir Ir -1.4442 7.9887
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.764713(19) 0.03298(3) 0.23876(3) 0.02405(12) Uani 1.0 4 d . . .
O1 O 0.7829(4) -0.1225(5) 0.2760(5) 0.0307(17) Uani 1.0 4 d . . .
O2 O 0.6909(4) 0.0358(5) 0.3083(5) 0.0263(15) Uani 1.0 4 d . . .
N1 N 0.6856(4) 0.0127(6) 0.1298(5) 0.0242(19) Uani 1.0 4 d . . .
N2 N 0.6105(4) 0.0746(6) 0.0109(6) 0.0242(19) Uani 1.0 4 d . . .
N3 N 0.8463(4) 0.0683(6) 0.3407(6) 0.0255(19) Uani 1.0 4 d . . .
N4 N 0.9561(4) 0.1115(7) 0.3874(6) 0.0266(19) Uani 1.0 4 d . . .
C1 C 0.7398(5) 0.1774(8) 0.2019(6) 0.023(2) Uani 1.0 4 d . . .
C2 C 0.7750(5) 0.2652(8) 0.2483(6) 0.025(3) Uani 1.0 4 d . . .
C3 C 0.7471(5) 0.3618(8) 0.2324(8) 0.034(3) Uani 1.0 4 d . . .
C4 C 0.6825(6) 0.3778(8) 0.1716(7) 0.029(3) Uani 1.0 4 d . . .
C5 C 0.6486(6) 0.4732(8) 0.1662(8) 0.037(3) Uani 1.0 4 d . . .
C6 C 0.5839(6) 0.4870(8) 0.1170(8) 0.035(3) Uani 1.0 4 d . . .
C7 C 0.5488(5) 0.4020(9) 0.0684(8) 0.034(3) Uani 1.0 4 d . . .
C8 C 0.5808(5) 0.3093(8) 0.0709(7) 0.030(3) Uani 1.0 4 d . . .
C9 C 0.6476(5) 0.2928(8) 0.1224(7) 0.024(3) Uani 1.0 4 d . . .
C10 C 0.6812(5) 0.1948(7) 0.1340(6) 0.020(2) Uani 1.0 4 d . . .
C11 C 0.6575(5) 0.0990(8) 0.0891(7) 0.025(3) Uani 1.0 4 d . . .
C12 C 0.6571(5) -0.0694(8) 0.0783(7) 0.027(3) Uani 1.0 4 d . . .
C13 C 0.6657(5) -0.1742(8) 0.0905(8) 0.031(3) Uani 1.0 4 d . . .
C14 C 0.6296(6) -0.2403(9) 0.0275(7) 0.039(3) Uani 1.0 4 d . . .
C15 C 0.5837(6) -0.2007(9) -0.0496(7) 0.035(3) Uani 1.0 4 d . . .
C16 C 0.5738(6) -0.0967(9) -0.0632(7) 0.033(3) Uani 1.0 4 d . . .
C17 C 0.6095(5) -0.0330(8) 0.0024(7) 0.026(3) Uani 1.0 4 d . . .
C18 C 0.5876(5) 0.1387(8) -0.0665(7) 0.027(3) Uani 1.0 4 d . . .
C19 C 0.6344(6) 0.1923(9) -0.0980(8) 0.036(3) Uani 1.0 4 d . . .
C20 C 0.6118(7) 0.2497(9) -0.1732(8) 0.045(4) Uani 1.0 4 d . . .
C21 C 0.5441(7) 0.2547(10) -0.2168(8) 0.051(4) Uani 1.0 4 d . . .
C22 C 0.4982(6) 0.2003(9) -0.1855(8) 0.045(4) Uani 1.0 4 d . . .
C23 C 0.5188(6) 0.1425(8) -0.1098(7) 0.034(3) Uani 1.0 4 d . . .
C24 C 0.8393(5) 0.0205(7) 0.1796(6) 0.023(2) Uani 1.0 4 d . . .
C25 C 0.8314(5) -0.0043(8) 0.0895(7) 0.029(3) Uani 1.0 4 d . . .
C26 C 0.8849(5) -0.0275(8) 0.0579(7) 0.030(3) Uani 1.0 4 d . . .
C27 C 0.9512(6) -0.0373(8) 0.1170(7) 0.031(3) Uani 1.0 4 d . . .
C28 C 1.0061(6) -0.0743(8) 0.0874(8) 0.035(3) Uani 1.0 4 d . . .
C29 C 1.0691(6) -0.0901(9) 0.1451(8) 0.037(3) Uani 1.0 4 d . . .
C30 C 1.0777(6) -0.0764(8) 0.2351(8) 0.033(3) Uani 1.0 4 d . . .
C31 C 1.0264(5) -0.0393(8) 0.2657(7) 0.031(3) Uani 1.0 4 d . . .
C32 C 0.9630(6) -0.0144(7) 0.2086(7) 0.028(3) Uani 1.0 4 d . . .
C33 C 0.9053(5) 0.0239(8) 0.2364(7) 0.025(3) Uani 1.0 4 d . . .
C34 C 0.9069(5) 0.0632(7) 0.3226(7) 0.025(3) Uani 1.0 4 d . . .
C35 C 0.8557(5) 0.1208(8) 0.4185(7) 0.027(3) Uani 1.0 4 d . . .
C36 C 0.8096(6) 0.1523(9) 0.4637(8) 0.038(3) Uani 1.0 4 d . . .
C37 C 0.8346(6) 0.2101(8) 0.5403(7) 0.035(3) Uani 1.0 4 d . . .
C38 C 0.9028(7) 0.2359(9) 0.5698(8) 0.046(4) Uani 1.0 4 d . . .
C39 C 0.9489(6) 0.2060(8) 0.5262(7) 0.033(3) Uani 1.0 4 d . . .
C40 C 0.9243(5) 0.1488(8) 0.4494(6) 0.025(3) Uani 1.0 4 d . . .
C41 C 1.0239(5) 0.1410(8) 0.3873(7) 0.027(3) Uani 1.0 4 d . . .
C42 C 1.0351(6) 0.2022(8) 0.3225(8) 0.034(3) Uani 1.0 4 d . . .
C43 C 1.1008(7) 0.2279(9) 0.3243(9) 0.045(4) Uani 1.0 4 d . . .
C44 C 1.1541(7) 0.1928(11) 0.3933(11) 0.063(5) Uani 1.0 4 d . . .
C45 C 1.1438(7) 0.1333(11) 0.4592(11) 0.063(5) Uani 1.0 4 d . . .
C46 C 1.0768(6) 0.1065(9) 0.4561(8) 0.042(3) Uani 1.0 4 d . . .
C47 C 0.7725(7) -0.2870(8) 0.3401(8) 0.048(4) Uani 1.0 4 d . . .
C48 C 0.7508(6) -0.1753(8) 0.3203(7) 0.031(3) Uani 1.0 4 d . . .
C49 C 0.6976(6) -0.1398(8) 0.3499(8) 0.036(3) Uani 1.0 4 d . . .
C50 C 0.6706(6) -0.0403(9) 0.3458(7) 0.034(3) Uani 1.0 4 d . . .
C51 C 0.6137(6) -0.0179(10) 0.3865(9) 0.054(4) Uani 1.0 4 d . . .
H2 H 0.8177 0.2563 0.2903 0.0301 Uiso 1.0 4 calc R . .
H3 H 0.7715 0.4190 0.2626 0.0412 Uiso 1.0 4 calc R . .
H5 H 0.6722 0.5298 0.1984 0.0441 Uiso 1.0 4 calc R . .
H6 H 0.5624 0.5519 0.1149 0.0424 Uiso 1.0 4 calc R . .
H7 H 0.5031 0.4097 0.0343 0.0410 Uiso 1.0 4 calc R . .
H8 H 0.5569 0.2542 0.0366 0.0359 Uiso 1.0 4 calc R . .
H13 H 0.6964 -0.2003 0.1424 0.0371 Uiso 1.0 4 calc R . .
H14 H 0.6354 -0.3123 0.0354 0.0463 Uiso 1.0 4 calc R . .
H15 H 0.5592 -0.2471 -0.0931 0.0415 Uiso 1.0 4 calc R . .
H16 H 0.5437 -0.0704 -0.1155 0.0397 Uiso 1.0 4 calc R . .
H19 H 0.6814 0.1895 -0.0680 0.0427 Uiso 1.0 4 calc R . .
H20 H 0.6436 0.2866 -0.1953 0.0535 Uiso 1.0 4 calc R . .
H21 H 0.5290 0.2954 -0.2683 0.0614 Uiso 1.0 4 calc R . .
H22 H 0.4514 0.2026 -0.2165 0.0535 Uiso 1.0 4 calc R . .
H23 H 0.4868 0.1061 -0.0878 0.0406 Uiso 1.0 4 calc R . .
H25 H 0.7871 -0.0047 0.0501 0.0344 Uiso 1.0 4 calc R . .
H26 H 0.8783 -0.0372 -0.0034 0.0356 Uiso 1.0 4 calc R . .
H28 H 0.9994 -0.0884 0.0267 0.0418 Uiso 1.0 4 calc R . .
H29 H 1.1064 -0.1101 0.1240 0.0448 Uiso 1.0 4 calc R . .
H30 H 1.1200 -0.0932 0.2755 0.0395 Uiso 1.0 4 calc R . .
H31 H 1.0337 -0.0301 0.3271 0.0370 Uiso 1.0 4 calc R . .
H36 H 0.7628 0.1352 0.4431 0.0459 Uiso 1.0 4 calc R . .
H37 H 0.8043 0.2321 0.5727 0.0421 Uiso 1.0 4 calc R . .
H38 H 0.9180 0.2756 0.6219 0.0550 Uiso 1.0 4 calc R . .
H39 H 0.9956 0.2235 0.5473 0.0397 Uiso 1.0 4 calc R . .
H42 H 0.9980 0.2268 0.2767 0.0402 Uiso 1.0 4 calc R . .
H43 H 1.1096 0.2691 0.2791 0.0535 Uiso 1.0 4 calc R . .
H44 H 1.1992 0.2110 0.3943 0.0754 Uiso 1.0 4 calc R . .
H45 H 1.1809 0.1106 0.5059 0.0760 Uiso 1.0 4 calc R . .
H46 H 1.0679 0.0648 0.5009 0.0500 Uiso 1.0 4 calc R . .
H47A H 0.7673 -0.3242 0.2848 0.0576 Uiso 1.0 4 calc R . .
H47B H 0.7440 -0.3191 0.3733 0.0576 Uiso 1.0 4 calc R . .
H47C H 0.8201 -0.2893 0.3749 0.0576 Uiso 1.0 4 calc R . .
H49 H 0.6761 -0.1897 0.3768 0.0428 Uiso 1.0 4 calc R . .
H51A H 0.5769 0.0175 0.3436 0.0645 Uiso 1.0 4 calc R . .
H51B H 0.6306 0.0258 0.4383 0.0645 Uiso 1.0 4 calc R . .
H51C H 0.5966 -0.0825 0.4040 0.0645 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ir1 O1 2.114(7) yes . .
Ir1 O2 2.100(8) yes . .
Ir1 N1 2.033(7) yes . .
Ir1 N3 2.032(8) yes . .
Ir1 C1 1.993(10) yes . .
Ir1 C24 2.005(11) yes . .
O1 C48 1.285(15) yes . .
O2 C50 1.282(14) yes . .
N1 C11 1.344(12) yes . .
N1 C12 1.375(12) yes . .
N2 C11 1.380(12) yes . .
N2 C17 1.407(13) yes . .
N2 C18 1.450(13) yes . .
N3 C34 1.351(15) yes . .
N3 C35 1.374(13) yes . .
N4 C34 1.376(12) yes . .
N4 C40 1.405(14) yes . .
N4 C41 1.442(14) yes . .
C1 C2 1.442(13) yes . .
C1 C10 1.393(12) yes . .
C2 C3 1.376(14) yes . .
C3 C4 1.422(14) yes . .
C4 C5 1.415(15) yes . .
C4 C9 1.427(13) yes . .
C5 C6 1.352(15) yes . .
C6 C7 1.425(14) yes . .
C7 C8 1.370(15) yes . .
C8 C9 1.404(13) yes . .
C9 C10 1.438(13) yes . .
C10 C11 1.451(13) yes . .
C12 C13 1.383(14) yes . .
C12 C17 1.407(13) yes . .
C13 C14 1.369(15) yes . .
C14 C15 1.418(14) yes . .
C15 C16 1.377(16) yes . .
C16 C17 1.373(14) yes . .
C18 C19 1.385(17) yes . .
C18 C23 1.389(14) yes . .
C19 C20 1.374(16) yes . .
C20 C21 1.372(18) yes . .
C21 C22 1.37(2) yes . .
C22 C23 1.380(16) yes . .
C24 C25 1.428(15) yes . .
C24 C33 1.404(12) yes . .
C25 C26 1.358(17) yes . .
C26 C27 1.427(13) yes . .
C27 C28 1.417(18) yes . .
C27 C32 1.434(15) yes . .
C28 C29 1.376(14) yes . .
C29 C30 1.397(17) yes . .
C30 C31 1.362(17) yes . .
C31 C32 1.401(13) yes . .
C32 C33 1.458(16) yes . .
C33 C34 1.450(15) yes . .
C35 C36 1.394(18) yes . .
C35 C40 1.404(14) yes . .
C36 C37 1.400(15) yes . .
C37 C38 1.388(17) yes . .
C38 C39 1.371(19) yes . .
C39 C40 1.396(14) yes . .
C41 C42 1.368(17) yes . .
C41 C46 1.383(14) yes . .
C42 C43 1.379(18) yes . .
C43 C44 1.392(18) yes . .
C44 C45 1.36(3) yes . .
C45 C46 1.405(19) yes . .
C47 C48 1.528(15) yes . .
C48 C49 1.379(18) yes . .
C49 C50 1.403(16) yes . .
C50 C51 1.508(19) yes . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C31 H31 0.950 no . .
C36 H36 0.950 no . .
C37 H37 0.950 no . .
C38 H38 0.950 no . .
C39 H39 0.950 no . .
C42 H42 0.950 no . .
C43 H43 0.950 no . .
C44 H44 0.950 no . .
C45 H45 0.950 no . .
C46 H46 0.950 no . .
C47 H47A 0.980 no . .
C47 H47B 0.980 no . .
C47 H47C 0.980 no . .
C49 H49 0.950 no . .
C51 H51A 0.980 no . .
C51 H51B 0.980 no . .
C51 H51C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1 Ir1 O2 88.2(3) yes . . .
O1 Ir1 N1 98.7(3) yes . . .
O1 Ir1 N3 87.2(3) yes . . .
O1 Ir1 C1 175.5(4) yes . . .
O1 Ir1 C24 87.4(4) yes . . .
O2 Ir1 N1 85.7(3) yes . . .
O2 Ir1 N3 97.7(3) yes . . .
O2 Ir1 C1 88.5(4) yes . . .
O2 Ir1 C24 175.0(3) yes . . .
N1 Ir1 N3 173.3(4) yes . . .
N1 Ir1 C1 78.1(4) yes . . .
N1 Ir1 C24 97.2(4) yes . . .
N3 Ir1 C1 96.2(4) yes . . .
N3 Ir1 C24 79.8(4) yes . . .
C1 Ir1 C24 96.1(4) yes . . .
Ir1 O1 C48 126.0(7) yes . . .
Ir1 O2 C50 126.9(7) yes . . .
Ir1 N1 C11 115.8(6) yes . . .
Ir1 N1 C12 135.6(7) yes . . .
C11 N1 C12 108.0(8) yes . . .
C11 N2 C17 107.8(8) yes . . .
C11 N2 C18 127.5(8) yes . . .
C17 N2 C18 120.0(8) yes . . .
Ir1 N3 C34 115.1(7) yes . . .
Ir1 N3 C35 134.9(7) yes . . .
C34 N3 C35 107.7(8) yes . . .
C34 N4 C40 107.1(9) yes . . .
C34 N4 C41 129.0(10) yes . . .
C40 N4 C41 122.7(8) yes . . .
Ir1 C1 C2 123.2(6) yes . . .
Ir1 C1 C10 118.5(7) yes . . .
C2 C1 C10 117.9(9) yes . . .
C1 C2 C3 120.5(8) yes . . .
C2 C3 C4 121.3(9) yes . . .
C3 C4 C5 121.3(9) yes . . .
C3 C4 C9 119.3(9) yes . . .
C5 C4 C9 118.9(9) yes . . .
C4 C5 C6 122.6(10) yes . . .
C5 C6 C7 118.5(10) yes . . .
C6 C7 C8 120.2(9) yes . . .
C7 C8 C9 122.3(9) yes . . .
C4 C9 C8 117.5(9) yes . . .
C4 C9 C10 117.9(8) yes . . .
C8 C9 C10 124.5(9) yes . . .
C1 C10 C9 121.6(8) yes . . .
C1 C10 C11 109.8(8) yes . . .
C9 C10 C11 128.1(8) yes . . .
N1 C11 N2 109.8(8) yes . . .
N1 C11 C10 116.3(8) yes . . .
N2 C11 C10 133.9(9) yes . . .
N1 C12 C13 131.9(9) yes . . .
N1 C12 C17 109.1(9) yes . . .
C13 C12 C17 119.0(9) yes . . .
C12 C13 C14 119.7(9) yes . . .
C13 C14 C15 119.7(11) yes . . .
C14 C15 C16 121.8(10) yes . . .
C15 C16 C17 116.9(9) yes . . .
N2 C17 C12 105.3(8) yes . . .
N2 C17 C16 131.8(9) yes . . .
C12 C17 C16 122.8(10) yes . . .
N2 C18 C19 120.0(8) yes . . .
N2 C18 C23 119.1(10) yes . . .
C19 C18 C23 120.9(10) yes . . .
C18 C19 C20 119.0(10) yes . . .
C19 C20 C21 121.0(13) yes . . .
C20 C21 C22 119.5(11) yes . . .
C21 C22 C23 121.2(11) yes . . .
C18 C23 C22 118.4(11) yes . . .
Ir1 C24 C25 126.4(7) yes . . .
Ir1 C24 C33 115.0(8) yes . . .
C25 C24 C33 118.1(10) yes . . .
C24 C25 C26 122.5(9) yes . . .
C25 C26 C27 119.9(10) yes . . .
C26 C27 C28 120.9(10) yes . . .
C26 C27 C32 120.7(11) yes . . .
C28 C27 C32 118.4(9) yes . . .
C27 C28 C29 121.2(11) yes . . .
C28 C29 C30 119.3(12) yes . . .
C29 C30 C31 120.9(10) yes . . .
C30 C31 C32 121.5(10) yes . . .
C27 C32 C31 118.2(11) yes . . .
C27 C32 C33 116.7(9) yes . . .
C31 C32 C33 124.8(10) yes . . .
C24 C33 C32 121.1(9) yes . . .
C24 C33 C34 112.5(10) yes . . .
C32 C33 C34 126.4(8) yes . . .
N3 C34 N4 110.3(9) yes . . .
N3 C34 C33 115.6(8) yes . . .
N4 C34 C33 133.3(10) yes . . .
N3 C35 C36 131.2(9) yes . . .
N3 C35 C40 108.8(10) yes . . .
C36 C35 C40 119.9(9) yes . . .
C35 C36 C37 117.7(11) yes . . .
C36 C37 C38 121.0(12) yes . . .
C37 C38 C39 122.2(11) yes . . .
C38 C39 C40 117.1(10) yes . . .
N4 C40 C35 106.2(8) yes . . .
N4 C40 C39 131.8(10) yes . . .
C35 C40 C39 122.0(11) yes . . .
N4 C41 C42 121.0(9) yes . . .
N4 C41 C46 117.4(10) yes . . .
C42 C41 C46 121.5(10) yes . . .
C41 C42 C43 119.3(10) yes . . .
C42 C43 C44 119.2(13) yes . . .
C43 C44 C45 122.4(14) yes . . .
C44 C45 C46 118.0(12) yes . . .
C41 C46 C45 119.6(12) yes . . .
O1 C48 C47 117.3(11) yes . . .
O1 C48 C49 125.2(10) yes . . .
C47 C48 C49 117.5(11) yes . . .
C48 C49 C50 129.2(11) yes . . .
O2 C50 C49 124.2(11) yes . . .
O2 C50 C51 115.8(10) yes . . .
C49 C50 C51 120.0(11) yes . . .
C1 C2 H2 119.736 no . . .
C3 C2 H2 119.729 no . . .
C2 C3 H3 119.340 no . . .
C4 C3 H3 119.326 no . . .
C4 C5 H5 118.683 no . . .
C6 C5 H5 118.680 no . . .
C5 C6 H6 120.768 no . . .
C7 C6 H6 120.768 no . . .
C6 C7 H7 119.890 no . . .
C8 C7 H7 119.886 no . . .
C7 C8 H8 118.878 no . . .
C9 C8 H8 118.869 no . . .
C12 C13 H13 120.130 no . . .
C14 C13 H13 120.137 no . . .
C13 C14 H14 120.136 no . . .
C15 C14 H14 120.135 no . . .
C14 C15 H15 119.098 no . . .
C16 C15 H15 119.109 no . . .
C15 C16 H16 121.582 no . . .
C17 C16 H16 121.567 no . . .
C18 C19 H19 120.513 no . . .
C20 C19 H19 120.497 no . . .
C19 C20 H20 119.487 no . . .
C21 C20 H20 119.482 no . . .
C20 C21 H21 120.258 no . . .
C22 C21 H21 120.276 no . . .
C21 C22 H22 119.383 no . . .
C23 C22 H22 119.389 no . . .
C18 C23 H23 120.805 no . . .
C22 C23 H23 120.818 no . . .
C24 C25 H25 118.771 no . . .
C26 C25 H25 118.761 no . . .
C25 C26 H26 120.074 no . . .
C27 C26 H26 120.059 no . . .
C27 C28 H28 119.420 no . . .
C29 C28 H28 119.428 no . . .
C28 C29 H29 120.328 no . . .
C30 C29 H29 120.333 no . . .
C29 C30 H30 119.550 no . . .
C31 C30 H30 119.539 no . . .
C30 C31 H31 119.244 no . . .
C32 C31 H31 119.231 no . . .
C35 C36 H36 121.128 no . . .
C37 C36 H36 121.123 no . . .
C36 C37 H37 119.479 no . . .
C38 C37 H37 119.473 no . . .
C37 C38 H38 118.926 no . . .
C39 C38 H38 118.912 no . . .
C38 C39 H39 121.455 no . . .
C40 C39 H39 121.450 no . . .
C41 C42 H42 120.359 no . . .
C43 C42 H42 120.367 no . . .
C42 C43 H43 120.412 no . . .
C44 C43 H43 120.415 no . . .
C43 C44 H44 118.803 no . . .
C45 C44 H44 118.814 no . . .
C44 C45 H45 121.007 no . . .
C46 C45 H45 121.024 no . . .
C41 C46 H46 120.187 no . . .
C45 C46 H46 120.179 no . . .
C48 C47 H47A 109.472 no . . .
C48 C47 H47B 109.470 no . . .
C48 C47 H47C 109.474 no . . .
H47A C47 H47B 109.473 no . . .
H47A C47 H47C 109.465 no . . .
H47B C47 H47C 109.473 no . . .
C48 C49 H49 115.389 no . . .
C50 C49 H49 115.397 no . . .
C50 C51 H51A 109.463 no . . .
C50 C51 H51B 109.471 no . . .
C50 C51 H51C 109.469 no . . .
H51A C51 H51B 109.473 no . . .
H51A C51 H51C 109.466 no . . .
H51B C51 H51C 109.485 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Ir1 O2 C50 -5.0(5) no . . . .
O2 Ir1 O1 C48 2.9(5) no . . . .
O1 Ir1 N1 C11 177.0(6) no . . . .
O1 Ir1 N1 C12 -12.9(9) no . . . .
N1 Ir1 O1 C48 -82.5(6) no . . . .
O1 Ir1 N3 C34 85.6(6) no . . . .
O1 Ir1 N3 C35 -114.2(8) no . . . .
N3 Ir1 O1 C48 100.7(6) no . . . .
O1 Ir1 C24 C25 93.7(7) no . . . .
O1 Ir1 C24 C33 -77.6(6) no . . . .
C24 Ir1 O1 C48 -179.4(6) no . . . .
O2 Ir1 N1 C11 89.5(6) no . . . .
O2 Ir1 N1 C12 -100.4(8) no . . . .
N1 Ir1 O2 C50 93.8(5) no . . . .
O2 Ir1 N3 C34 173.4(5) no . . . .
O2 Ir1 N3 C35 -26.4(8) no . . . .
N3 Ir1 O2 C50 -92.0(5) no . . . .
O2 Ir1 C1 C2 94.4(8) no . . . .
O2 Ir1 C1 C10 -78.2(7) no . . . .
C1 Ir1 O2 C50 172.0(5) no . . . .
N1 Ir1 C1 C2 -179.6(9) no . . . .
N1 Ir1 C1 C10 7.7(7) no . . . .
C1 Ir1 N1 C11 0.2(6) no . . . .
C1 Ir1 N1 C12 170.2(9) no . . . .
N1 Ir1 C24 C25 -4.7(8) no . . . .
N1 Ir1 C24 C33 -176.0(6) no . . . .
C24 Ir1 N1 C11 -94.6(6) no . . . .
C24 Ir1 N1 C12 75.5(9) no . . . .
N3 Ir1 C1 C2 -3.2(8) no . . . .
N3 Ir1 C1 C10 -175.8(7) no . . . .
C1 Ir1 N3 C34 -97.3(6) no . . . .
C1 Ir1 N3 C35 62.9(8) no . . . .
N3 Ir1 C24 C25 -178.6(8) no . . . .
N3 Ir1 C24 C33 10.1(6) no . . . .
C24 Ir1 N3 C34 -2.2(5) no . . . .
C24 Ir1 N3 C35 158.0(8) no . . . .
C1 Ir1 C24 C25 -83.4(7) no . . . .
C1 Ir1 C24 C33 105.3(6) no . . . .
C24 Ir1 C1 C2 -83.5(8) no . . . .
C24 Ir1 C1 C10 103.8(7) no . . . .
Ir1 O1 C48 C47 -179.9(5) no . . . .
Ir1 O1 C48 C49 1.3(13) no . . . .
Ir1 O2 C50 C49 3.1(12) no . . . .
Ir1 O2 C50 C51 -176.3(4) no . . . .
Ir1 N1 C11 N2 172.5(6) no . . . .
Ir1 N1 C11 C10 -7.5(12) no . . . .
Ir1 N1 C12 C13 12.1(19) no . . . .
Ir1 N1 C12 C17 -170.3(7) no . . . .
C11 N1 C12 C13 -177.3(11) no . . . .
C11 N1 C12 C17 0.3(12) no . . . .
C12 N1 C11 N2 -0.2(12) no . . . .
C12 N1 C11 C10 179.8(9) no . . . .
C11 N2 C17 C12 0.2(11) no . . . .
C11 N2 C17 C16 -178.0(11) no . . . .
C17 N2 C11 N1 -0.0(12) no . . . .
C17 N2 C11 C10 -180.0(11) no . . . .
C11 N2 C18 C19 45.9(15) no . . . .
C11 N2 C18 C23 -136.3(10) no . . . .
C18 N2 C11 N1 -155.1(9) no . . . .
C18 N2 C11 C10 25.0(19) no . . . .
C17 N2 C18 C19 -106.4(10) no . . . .
C17 N2 C18 C23 71.3(12) no . . . .
C18 N2 C17 C12 157.5(8) no . . . .
C18 N2 C17 C16 -20.7(17) no . . . .
Ir1 N3 C34 N4 165.5(5) no . . . .
Ir1 N3 C34 C33 -5.8(10) no . . . .
Ir1 N3 C35 C36 14.5(16) no . . . .
Ir1 N3 C35 C40 -161.3(6) no . . . .
C34 N3 C35 C36 175.7(9) no . . . .
C34 N3 C35 C40 -0.1(10) no . . . .
C35 N3 C34 N4 0.0(10) no . . . .
C35 N3 C34 C33 -171.2(7) no . . . .
C34 N4 C40 C35 -0.1(10) no . . . .
C34 N4 C40 C39 -177.6(9) no . . . .
C40 N4 C34 N3 0.1(10) no . . . .
C40 N4 C34 C33 169.2(9) no . . . .
C34 N4 C41 C42 55.4(14) no . . . .
C34 N4 C41 C46 -125.7(10) no . . . .
C41 N4 C34 N3 -167.4(8) no . . . .
C41 N4 C34 C33 1.7(16) no . . . .
C40 N4 C41 C42 -110.3(11) no . . . .
C40 N4 C41 C46 68.7(12) no . . . .
C41 N4 C40 C35 168.3(8) no . . . .
C41 N4 C40 C39 -9.2(15) no . . . .
Ir1 C1 C2 C3 -165.6(7) no . . . .
Ir1 C1 C10 C9 159.2(7) no . . . .
Ir1 C1 C10 C11 -13.3(11) no . . . .
C2 C1 C10 C9 -13.8(15) no . . . .
C2 C1 C10 C11 173.7(9) no . . . .
C10 C1 C2 C3 7.1(15) no . . . .
C1 C2 C3 C4 1.5(17) no . . . .
C2 C3 C4 C5 168.9(10) no . . . .
C2 C3 C4 C9 -3.7(18) no . . . .
C3 C4 C5 C6 -171.8(11) no . . . .
C3 C4 C9 C8 172.8(10) no . . . .
C3 C4 C9 C10 -2.7(16) no . . . .
C5 C4 C9 C8 0.0(16) no . . . .
C5 C4 C9 C10 -175.5(10) no . . . .
C9 C4 C5 C6 0.8(18) no . . . .
C4 C5 C6 C7 -0.3(19) no . . . .
C5 C6 C7 C8 -1.1(18) no . . . .
C6 C7 C8 C9 2.0(18) no . . . .
C7 C8 C9 C4 -1.4(17) no . . . .
C7 C8 C9 C10 173.8(10) no . . . .
C4 C9 C10 C1 11.7(15) no . . . .
C4 C9 C10 C11 -177.3(9) no . . . .
C8 C9 C10 C1 -163.4(10) no . . . .
C8 C9 C10 C11 7.6(18) no . . . .
C1 C10 C11 N1 13.1(13) no . . . .
C1 C10 C11 N2 -167.0(11) no . . . .
C9 C10 C11 N1 -158.7(10) no . . . .
C9 C10 C11 N2 21(2) no . . . .
N1 C12 C13 C14 179.5(11) no . . . .
N1 C12 C17 N2 -0.3(12) no . . . .
N1 C12 C17 C16 178.1(9) no . . . .
C13 C12 C17 N2 177.6(10) no . . . .
C13 C12 C17 C16 -4.0(17) no . . . .
C17 C12 C13 C14 2.2(17) no . . . .
C12 C13 C14 C15 -0.1(18) no . . . .
C13 C14 C15 C16 -0.3(18) no . . . .
C14 C15 C16 C17 -1.3(18) no . . . .
C15 C16 C17 N2 -178.6(11) no . . . .
C15 C16 C17 C12 3.5(17) no . . . .
N2 C18 C19 C20 177.7(8) no . . . .
N2 C18 C23 C22 -177.2(8) no . . . .
C19 C18 C23 C22 0.6(16) no . . . .
C23 C18 C19 C20 -0.1(16) no . . . .
C18 C19 C20 C21 0.2(17) no . . . .
C19 C20 C21 C22 -0.9(18) no . . . .
C20 C21 C22 C23 1.4(19) no . . . .
C21 C22 C23 C18 -1.2(17) no . . . .
Ir1 C24 C25 C26 -169.1(6) no . . . .
Ir1 C24 C33 C32 161.2(6) no . . . .
Ir1 C24 C33 C34 -15.7(10) no . . . .
C25 C24 C33 C32 -10.8(14) no . . . .
C25 C24 C33 C34 172.2(8) no . . . .
C33 C24 C25 C26 2.0(14) no . . . .
C24 C25 C26 C27 6.1(15) no . . . .
C25 C26 C27 C28 171.7(9) no . . . .
C25 C26 C27 C32 -5.3(15) no . . . .
C26 C27 C28 C29 -175.8(9) no . . . .
C26 C27 C32 C31 171.0(9) no . . . .
C26 C27 C32 C33 -3.2(14) no . . . .
C28 C27 C32 C31 -6.2(14) no . . . .
C28 C27 C32 C33 179.7(8) no . . . .
C32 C27 C28 C29 1.3(15) no . . . .
C27 C28 C29 C30 4.6(16) no . . . .
C28 C29 C30 C31 -5.7(16) no . . . .
C29 C30 C31 C32 0.6(16) no . . . .
C30 C31 C32 C27 5.3(15) no . . . .
C30 C31 C32 C33 178.9(9) no . . . .
C27 C32 C33 C24 11.3(14) no . . . .
C27 C32 C33 C34 -172.2(9) no . . . .
C31 C32 C33 C24 -162.4(9) no . . . .
C31 C32 C33 C34 14.1(16) no . . . .
C24 C33 C34 N3 14.0(12) no . . . .
C24 C33 C34 N4 -154.7(9) no . . . .
C32 C33 C34 N3 -162.8(9) no . . . .
C32 C33 C34 N4 28.6(17) no . . . .
N3 C35 C36 C37 -176.6(9) no . . . .
N3 C35 C40 N4 0.1(10) no . . . .
N3 C35 C40 C39 177.9(8) no . . . .
C36 C35 C40 N4 -176.3(9) no . . . .
C36 C35 C40 C39 1.6(15) no . . . .
C40 C35 C36 C37 -1.2(15) no . . . .
C35 C36 C37 C38 0.6(15) no . . . .
C36 C37 C38 C39 -0.4(17) no . . . .
C37 C38 C39 C40 0.7(16) no . . . .
C38 C39 C40 N4 175.9(10) no . . . .
C38 C39 C40 C35 -1.3(15) no . . . .
N4 C41 C42 C43 -179.4(8) no . . . .
N4 C41 C46 C45 -179.8(9) no . . . .
C42 C41 C46 C45 -0.9(17) no . . . .
C46 C41 C42 C43 1.7(16) no . . . .
C41 C42 C43 C44 -1.4(17) no . . . .
C42 C43 C44 C45 0(2) no . . . .
C43 C44 C45 C46 1(3) no . . . .
C44 C45 C46 C41 -0(2) no . . . .
O1 C48 C49 C50 -5.8(17) no . . . .
C47 C48 C49 C50 175.4(9) no . . . .
C48 C49 C50 O2 3.3(17) no . . . .
C48 C49 C50 C51 -177.2(9) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Ir1 C49 3.372(12) no . .
O1 C12 3.534(11) no . .
O1 C13 3.312(12) no . .
O1 C33 3.344(13) no . .
O1 C34 3.439(12) no . .
O1 C50 3.009(15) no . .
O2 C10 3.410(12) no . .
O2 C11 3.445(12) no . .
O2 C35 3.526(12) no . .
O2 C36 3.314(12) no . .
O2 C48 2.996(12) no . .
N1 C16 3.574(12) no . .
N1 C18 3.598(12) no . .
N1 C25 3.229(15) no . .
N1 C50 3.581(15) no . .
N2 C8 3.307(14) no . .
N2 C9 3.322(13) no . .
N2 C13 3.547(13) no . .
N3 C2 3.111(12) no . .
N3 C39 3.586(12) no . .
N4 C31 3.341(15) no . .
N4 C32 3.306(14) no . .
N4 C36 3.569(16) no . .
C1 C4 2.848(14) no . .
C2 C9 2.839(12) no . .
C2 C35 3.329(13) no . .
C2 C36 3.599(15) no . .
C3 C10 2.798(13) no . .
C4 C7 2.795(14) no . .
C5 C8 2.759(15) no . .
C6 C9 2.837(14) no . .
C8 C11 3.131(15) no . .
C8 C18 3.138(15) no . .
C8 C19 3.505(17) no . .
C8 C23 3.537(14) no . .
C9 C18 3.529(14) no . .
C10 C12 3.553(14) no . .
C10 C18 3.306(13) no . .
C10 C19 3.530(15) no . .
C11 C13 3.563(14) no . .
C11 C19 3.115(15) no . .
C12 C15 2.758(14) no . .
C12 C18 3.582(14) no . .
C13 C16 2.822(14) no . .
C13 C48 3.575(15) no . .
C14 C17 2.744(16) no . .
C16 C18 3.081(15) no . .
C16 C23 3.326(15) no . .
C17 C19 3.441(16) no . .
C17 C23 3.164(14) no . .
C18 C21 2.752(16) no . .
C19 C22 2.756(16) no . .
C20 C23 2.764(18) no . .
C24 C27 2.838(16) no . .
C25 C32 2.838(14) no . .
C26 C33 2.819(15) no . .
C27 C30 2.796(14) no . .
C28 C31 2.774(16) no . .
C29 C32 2.812(17) no . .
C31 C34 3.130(16) no . .
C31 C41 3.046(15) no . .
C31 C42 3.263(15) no . .
C31 C46 3.469(16) no . .
C32 C41 3.423(14) no . .
C32 C42 3.454(14) no . .
C33 C35 3.541(16) no . .
C33 C41 3.280(13) no . .
C33 C42 3.513(14) no . .
C34 C36 3.571(18) no . .
C34 C42 3.190(15) no . .
C34 C46 3.586(14) no . .
C35 C38 2.765(15) no . .
C36 C39 2.839(16) no . .
C37 C40 2.746(17) no . .
C39 C41 3.124(17) no . .
C39 C46 3.374(18) no . .
C40 C42 3.490(17) no . .
C40 C46 3.147(16) no . .
C41 C44 2.727(18) no . .
C42 C45 2.794(17) no . .
C43 C46 2.766(19) no . .
O2 C20 3.283(14) no . 4_555
C3 C30 3.575(15) no . 2_755
C4 C20 3.583(18) no . 4_555
C7 C7 3.582(15) no . 3_665
C8 C15 3.585(16) no . 3_655
C9 C20 3.550(17) no . 4_555
C15 C8 3.585(16) no . 3_655
C20 O2 3.283(14) no . 4_554
C20 C4 3.583(18) no . 4_554
C20 C9 3.550(17) no . 4_554
C27 C42 3.516(15) no . 2_745
C27 C43 3.449(17) no . 2_745
C28 C28 3.329(16) no . 3_755
C28 C42 3.446(16) no . 2_745
C29 C42 3.569(16) no . 2_745
C30 C3 3.575(15) no . 2_745
C32 C43 3.587(15) no . 2_745
C42 C27 3.516(15) no . 2_755
C42 C28 3.446(16) no . 2_755
C42 C29 3.569(16) no . 2_755
C43 C27 3.449(17) no . 2_755
C43 C32 3.587(15) no . 2_755
Ir1 H2 3.1337 no . .
Ir1 H13 3.5133 no . .
Ir1 H25 3.1804 no . .
Ir1 H36 3.5075 no . .
O1 H13 2.5653 no . .
O1 H47A 2.6548 no . .
O1 H47B 3.1993 no . .
O1 H47C 2.6635 no . .
O1 H49 3.1650 no . .
O2 H36 2.5838 no . .
O2 H49 3.1752 no . .
O2 H51A 2.5571 no . .
O2 H51B 2.6787 no . .
O2 H51C 3.1634 no . .
N1 H13 2.7864 no . .
N1 H25 2.7210 no . .
N2 H8 2.6626 no . .
N2 H16 2.8176 no . .
N2 H19 2.6280 no . .
N2 H23 2.6205 no . .
N3 H2 2.5922 no . .
N3 H36 2.7987 no . .
N4 H2 3.4005 no . .
N4 H31 2.7696 no . .
N4 H39 2.8387 no . .
N4 H42 2.6244 no . .
N4 H46 2.5661 no . .
C1 H3 3.3028 no . .
C2 H36 3.5855 no . .
C3 H5 2.6418 no . .
C4 H2 3.2940 no . .
C4 H6 3.2856 no . .
C4 H8 3.2795 no . .
C5 H3 2.6574 no . .
C5 H7 3.2427 no . .
C6 H8 3.2769 no . .
C7 H5 3.2462 no . .
C8 H6 3.2805 no . .
C9 H3 3.3137 no . .
C9 H5 3.3011 no . .
C9 H7 3.2805 no . .
C9 H19 3.5390 no . .
C10 H2 3.2848 no . .
C10 H8 2.7015 no . .
C10 H19 3.1991 no . .
C11 H8 2.8423 no . .
C11 H19 2.9132 no . .
C11 H25 3.1874 no . .
C12 H14 3.2408 no . .
C12 H16 3.3004 no . .
C12 H25 2.9435 no . .
C13 H15 3.2595 no . .
C13 H25 3.5143 no . .
C14 H16 3.3059 no . .
C15 H13 3.2731 no . .
C16 H14 3.2913 no . .
C16 H23 3.1518 no . .
C17 H13 3.2663 no . .
C17 H15 3.2042 no . .
C17 H19 3.5652 no . .
C17 H23 3.1095 no . .
C17 H25 3.5277 no . .
C18 H8 2.4253 no . .
C18 H16 2.9063 no . .
C18 H20 3.2353 no . .
C18 H22 3.2376 no . .
C19 H8 3.0921 no . .
C19 H21 3.2463 no . .
C19 H23 3.2722 no . .
C20 H22 3.2268 no . .
C21 H19 3.2477 no . .
C21 H23 3.2572 no . .
C22 H8 3.4595 no . .
C22 H20 3.2276 no . .
C23 H8 2.6643 no . .
C23 H16 2.8253 no . .
C23 H19 3.2712 no . .
C23 H21 3.2547 no . .
C24 H26 3.2958 no . .
C26 H28 2.6473 no . .
C27 H25 3.2642 no . .
C27 H29 3.2906 no . .
C27 H31 3.2923 no . .
C28 H26 2.6638 no . .
C28 H30 3.2477 no . .
C29 H31 3.2530 no . .
C30 H28 3.2504 no . .
C31 H29 3.2532 no . .
C31 H42 3.5265 no . .
C32 H26 3.3408 no . .
C32 H28 3.3087 no . .
C32 H30 3.2637 no . .
C32 H42 3.3352 no . .
C33 H25 3.2822 no . .
C33 H31 2.7213 no . .
C33 H42 3.2154 no . .
C34 H2 3.0685 no . .
C34 H31 2.8505 no . .
C34 H42 3.0490 no . .
C35 H2 2.6407 no . .
C35 H37 3.2523 no . .
C35 H39 3.3093 no . .
C36 H2 3.1053 no . .
C36 H38 3.2747 no . .
C37 H39 3.2752 no . .
C38 H36 3.2866 no . .
C39 H37 3.2605 no . .
C39 H46 3.1661 no . .
C40 H2 3.1709 no . .
C40 H36 3.2870 no . .
C40 H38 3.2221 no . .
C40 H46 3.0332 no . .
C41 H31 2.4531 no . .
C41 H39 2.9501 no . .
C41 H43 3.2317 no . .
C41 H45 3.2731 no . .
C42 H31 3.0268 no . .
C42 H44 3.2418 no . .
C42 H46 3.2532 no . .
C43 H45 3.2706 no . .
C44 H42 3.2533 no . .
C44 H46 3.2321 no . .
C45 H31 3.3762 no . .
C45 H43 3.2625 no . .
C46 H31 2.6671 no . .
C46 H39 2.9153 no . .
C46 H42 3.2565 no . .
C46 H44 3.2304 no . .
C47 H13 3.2889 no . .
C47 H49 2.5437 no . .
C48 H13 2.7474 no . .
C49 H13 3.3702 no . .
C49 H47A 3.1112 no . .
C49 H47B 2.5104 no . .
C49 H47C 3.1153 no . .
C49 H51A 3.1909 no . .
C49 H51B 3.0900 no . .
C49 H51C 2.5576 no . .
C50 H36 3.0931 no . .
C51 H36 3.5514 no . .
C51 H49 2.6028 no . .
H2 H3 2.3128 no . .
H2 H36 3.3316 no . .
H3 H5 2.4742 no . .
H5 H6 2.2937 no . .
H6 H7 2.3847 no . .
H7 H8 2.3020 no . .
H8 H19 3.5039 no . .
H8 H23 2.8472 no . .
H13 H14 2.3232 no . .
H13 H47A 2.8282 no . .
H14 H15 2.3567 no . .
H15 H16 2.3367 no . .
H16 H23 2.6686 no . .
H19 H20 2.3237 no . .
H19 H25 3.5149 no . .
H20 H21 2.3181 no . .
H21 H22 2.3188 no . .
H22 H23 2.3325 no . .
H25 H26 2.2927 no . .
H26 H28 2.4862 no . .
H28 H29 2.3238 no . .
H29 H30 2.3467 no . .
H30 H31 2.2947 no . .
H31 H42 3.4705 no . .
H31 H46 2.9184 no . .
H36 H37 2.3584 no . .
H36 H51B 3.0440 no . .
H37 H38 2.3145 no . .
H38 H39 2.3259 no . .
H39 H46 2.7576 no . .
H42 H43 2.3407 no . .
H43 H44 2.3306 no . .
H44 H45 2.3081 no . .
H45 H46 2.3720 no . .
H47A H49 3.1894 no . .
H47B H49 2.1945 no . .
H47C H49 3.2299 no . .
H49 H51A 3.3328 no . .
H49 H51B 3.1931 no . .
H49 H51C 2.2745 no . .
O1 H43 2.9434 no . 2_745
O1 H44 3.5565 no . 2_745
O1 H45 3.3281 no . 3_756
O2 H20 2.5029 no . 4_555
N2 H23 3.5106 no . 3_655
N3 H45 3.5181 no . 3_756
N3 H46 3.1562 no . 3_756
N4 H46 3.0198 no . 3_756
C1 H20 2.9177 no . 4_555
C1 H37 2.9659 no . 4_554
C2 H20 3.1324 no . 4_555
C2 H29 3.1524 no . 2_755
C2 H30 2.9360 no . 2_755
C2 H37 2.9999 no . 4_554
C3 H20 3.2972 no . 4_555
C3 H29 3.2511 no . 2_755
C3 H30 2.8214 no . 2_755
C3 H37 3.2977 no . 4_554
C4 H20 3.2508 no . 4_555
C4 H37 3.5875 no . 4_554
C5 H14 3.4427 no . 1_565
C5 H51B 3.5228 no . 4_554
C6 H7 2.8941 no . 3_665
C6 H14 3.2180 no . 1_565
C6 H51A 3.5413 no . 2_655
C6 H51B 3.2286 no . 4_554
C7 H6 3.2158 no . 3_665
C7 H7 2.9730 no . 3_665
C7 H15 3.0972 no . 3_655
C7 H51A 3.5792 no . 2_655
C7 H51B 3.1347 no . 4_554
C7 H51C 3.1347 no . 2_655
C8 H15 3.0908 no . 3_655
C8 H21 3.3064 no . 4_555
C8 H51B 3.3522 no . 4_554
C9 H20 3.0851 no . 4_555
C9 H21 3.5372 no . 4_555
C9 H37 3.5251 no . 4_554
C10 H20 3.0144 no . 4_555
C10 H37 3.0915 no . 4_554
C12 H23 3.0292 no . 3_655
C13 H22 3.5340 no . 3_655
C13 H23 3.2355 no . 3_655
C13 H44 3.0987 no . 2_745
C14 H6 3.4903 no . 1_545
C14 H7 3.4296 no . 3_655
C14 H23 3.3014 no . 3_655
C14 H44 3.4435 no . 2_745
C14 H49 2.9442 no . 4_544
C14 H51C 2.9803 no . 4_544
C15 H7 3.2976 no . 3_655
C15 H8 3.0268 no . 3_655
C15 H21 3.1596 no . 2_644
C15 H23 3.1707 no . 3_655
C15 H49 2.8610 no . 4_544
C15 H51C 2.9484 no . 4_544
C16 H8 3.4896 no . 3_655
C16 H21 3.2302 no . 2_644
C16 H23 2.9818 no . 3_655
C17 H23 2.8434 no . 3_655
C19 H36 3.3847 no . 4_554
C20 H36 3.4764 no . 4_554
C20 H51A 3.1425 no . 4_554
C20 H51B 3.3819 no . 4_554
C21 H15 3.1667 no . 2_654
C21 H16 3.5839 no . 2_654
C21 H51A 3.1333 no . 4_554
C22 H15 3.4451 no . 2_654
C24 H38 3.3614 no . 4_554
C24 H43 3.4463 no . 2_745
C25 H37 3.5880 no . 4_554
C25 H38 3.4331 no . 4_554
C26 H28 3.3817 no . 3_755
C26 H29 3.4365 no . 3_755
C26 H38 3.4455 no . 4_554
C27 H28 3.1851 no . 3_755
C27 H38 3.4807 no . 4_554
C27 H42 3.5206 no . 2_745
C27 H43 3.4261 no . 2_745
C28 H26 3.3486 no . 3_755
C28 H28 2.7673 no . 3_755
C28 H39 3.3827 no . 2_745
C28 H42 3.3827 no . 2_745
C29 H2 3.0202 no . 2_745
C29 H3 3.1921 no . 2_745
C29 H26 3.2041 no . 3_755
C29 H28 3.5609 no . 3_755
C29 H42 3.1693 no . 2_745
C30 H2 3.1573 no . 2_745
C30 H3 3.0791 no . 2_745
C30 H38 3.4282 no . 3_756
C30 H42 2.9755 no . 2_745
C31 H38 3.5812 no . 3_756
C31 H42 3.1298 no . 2_745
C32 H38 3.4234 no . 4_554
C32 H42 3.4566 no . 2_745
C32 H43 3.2182 no . 2_745
C33 H38 3.2297 no . 4_554
C33 H43 3.3356 no . 2_745
C34 H46 3.1713 no . 3_756
C35 H45 3.4012 no . 3_756
C35 H46 2.9707 no . 3_756
C36 H19 3.2671 no . 4_555
C36 H45 3.4567 no . 3_756
C37 H19 3.3977 no . 4_555
C37 H30 3.1921 no . 3_756
C38 H30 3.2081 no . 3_756
C38 H31 3.2218 no . 3_756
C38 H42 3.3552 no . 4_555
C39 H28 3.0790 no . 2_755
C39 H29 3.3447 no . 2_755
C39 H31 3.2113 no . 3_756
C39 H46 3.5582 no . 3_756
C40 H29 3.3474 no . 2_755
C40 H46 2.8833 no . 3_756
C42 H38 3.4262 no . 4_554
C44 H13 3.5488 no . 2_755
C45 H47C 3.2409 no . 3_756
C47 H5 3.5232 no . 1_545
C47 H43 3.5270 no . 2_745
C47 H45 3.2937 no . 3_756
C48 H45 2.8497 no . 3_756
C49 H14 3.5622 no . 4_545
C49 H15 3.5265 no . 4_545
C49 H22 3.3031 no . 3_655
C49 H45 2.9038 no . 3_756
C50 H20 3.3843 no . 4_555
C50 H22 3.4794 no . 3_655
C50 H45 3.4177 no . 3_756
C51 H7 3.1369 no . 2_645
C51 H14 3.1728 no . 4_545
C51 H15 3.3048 no . 4_545
C51 H20 3.4010 no . 4_555
C51 H22 3.5830 no . 3_655
H2 C29 3.0202 no . 2_755
H2 C30 3.1573 no . 2_755
H2 H29 2.4757 no . 2_755
H2 H30 2.6983 no . 2_755
H2 H37 3.3807 no . 4_554
H3 C29 3.1921 no . 2_755
H3 C30 3.0791 no . 2_755
H3 H29 2.6760 no . 2_755
H3 H30 2.4622 no . 2_755
H3 H47A 3.3666 no . 1_565
H5 C47 3.5232 no . 1_565
H5 H14 3.2218 no . 1_565
H5 H47A 2.7962 no . 1_565
H5 H47B 3.3857 no . 1_565
H6 C7 3.2158 no . 3_665
H6 C14 3.4903 no . 1_565
H6 H7 2.4253 no . 3_665
H6 H14 2.8244 no . 1_565
H6 H51A 3.1326 no . 2_655
H6 H51B 3.5959 no . 4_554
H7 C6 2.8941 no . 3_665
H7 C7 2.9730 no . 3_665
H7 C14 3.4296 no . 3_655
H7 C15 3.2976 no . 3_655
H7 C51 3.1369 no . 2_655
H7 H6 2.4253 no . 3_665
H7 H7 2.5788 no . 3_665
H7 H14 3.0262 no . 3_655
H7 H15 2.7625 no . 3_655
H7 H51A 3.1842 no . 2_655
H7 H51B 3.2605 no . 2_655
H7 H51B 3.4660 no . 4_554
H7 H51C 2.4974 no . 2_655
H8 C15 3.0268 no . 3_655
H8 C16 3.4896 no . 3_655
H8 H15 2.7629 no . 3_655
H8 H16 3.5987 no . 3_655
H8 H21 3.3524 no . 4_555
H13 C44 3.5488 no . 2_745
H13 H22 3.5358 no . 3_655
H13 H44 2.6332 no . 2_745
H14 C5 3.4427 no . 1_545
H14 C6 3.2180 no . 1_545
H14 C49 3.5622 no . 4_544
H14 C51 3.1728 no . 4_544
H14 H5 3.2218 no . 1_545
H14 H6 2.8244 no . 1_545
H14 H7 3.0262 no . 3_655
H14 H44 3.2790 no . 2_745
H14 H49 2.8538 no . 4_544
H14 H51B 3.1653 no . 4_544
H14 H51C 2.4347 no . 4_544
H15 C7 3.0972 no . 3_655
H15 C8 3.0908 no . 3_655
H15 C21 3.1667 no . 2_644
H15 C22 3.4451 no . 2_644
H15 C49 3.5265 no . 4_544
H15 C51 3.3048 no . 4_544
H15 H7 2.7625 no . 3_655
H15 H8 2.7629 no . 3_655
H15 H21 2.4904 no . 2_644
H15 H22 3.0330 no . 2_644
H15 H49 2.6968 no . 4_544
H15 H51C 2.3533 no . 4_544
H16 C21 3.5839 no . 2_644
H16 H8 3.5987 no . 3_655
H16 H21 2.6740 no . 2_644
H16 H23 3.4719 no . 3_655
H19 C36 3.2671 no . 4_554
H19 C37 3.3977 no . 4_554
H19 H36 2.8051 no . 4_554
H19 H37 3.0446 no . 4_554
H20 O2 2.5029 no . 4_554
H20 C1 2.9177 no . 4_554
H20 C2 3.1324 no . 4_554
H20 C3 3.2972 no . 4_554
H20 C4 3.2508 no . 4_554
H20 C9 3.0851 no . 4_554
H20 C10 3.0144 no . 4_554
H20 C50 3.3843 no . 4_554
H20 C51 3.4010 no . 4_554
H20 H36 2.9785 no . 4_554
H20 H51A 3.0363 no . 4_554
H20 H51B 3.2904 no . 4_554
H21 C8 3.3064 no . 4_554
H21 C9 3.5372 no . 4_554
H21 C15 3.1596 no . 2_654
H21 C16 3.2302 no . 2_654
H21 H8 3.3524 no . 4_554
H21 H15 2.4904 no . 2_654
H21 H16 2.6740 no . 2_654
H21 H51A 3.0144 no . 4_554
H22 C13 3.5340 no . 3_655
H22 C49 3.3031 no . 3_655
H22 C50 3.4794 no . 3_655
H22 C51 3.5830 no . 3_655
H22 H13 3.5358 no . 3_655
H22 H15 3.0330 no . 2_654
H22 H49 3.1077 no . 3_655
H22 H51A 3.4593 no . 3_655
H22 H51C 3.2586 no . 3_655
H23 N2 3.5106 no . 3_655
H23 C12 3.0292 no . 3_655
H23 C13 3.2355 no . 3_655
H23 C14 3.3014 no . 3_655
H23 C15 3.1707 no . 3_655
H23 C16 2.9818 no . 3_655
H23 C17 2.8434 no . 3_655
H23 H16 3.4719 no . 3_655
H25 H37 3.5763 no . 4_554
H25 H47B 3.5383 no . 4_544
H26 C28 3.3486 no . 3_755
H26 C29 3.2041 no . 3_755
H26 H28 3.0990 no . 3_755
H26 H29 2.7838 no . 3_755
H26 H47B 3.4555 no . 4_544
H26 H47C 2.9963 no . 4_544
H28 C26 3.3817 no . 3_755
H28 C27 3.1851 no . 3_755
H28 C28 2.7673 no . 3_755
H28 C29 3.5609 no . 3_755
H28 C39 3.0790 no . 2_745
H28 H26 3.0990 no . 3_755
H28 H28 2.4569 no . 3_755
H28 H39 2.7295 no . 2_745
H29 C2 3.1524 no . 2_745
H29 C3 3.2511 no . 2_745
H29 C26 3.4365 no . 3_755
H29 C39 3.3447 no . 2_745
H29 C40 3.3474 no . 2_745
H29 H2 2.4757 no . 2_745
H29 H3 2.6760 no . 2_745
H29 H26 2.7838 no . 3_755
H30 C2 2.9360 no . 2_745
H30 C3 2.8214 no . 2_745
H30 C37 3.1921 no . 3_756
H30 C38 3.2081 no . 3_756
H30 H2 2.6983 no . 2_745
H30 H3 2.4622 no . 2_745
H30 H37 3.0658 no . 3_756
H30 H38 3.0950 no . 3_756
H30 H42 3.3056 no . 2_745
H31 C38 3.2218 no . 3_756
H31 C39 3.2113 no . 3_756
H31 H38 3.3795 no . 3_756
H31 H39 3.3630 no . 3_756
H31 H42 3.5446 no . 2_745
H36 C19 3.3847 no . 4_555
H36 C20 3.4764 no . 4_555
H36 H19 2.8051 no . 4_555
H36 H20 2.9785 no . 4_555
H36 H45 3.4235 no . 3_756
H37 C1 2.9659 no . 4_555
H37 C2 2.9999 no . 4_555
H37 C3 3.2977 no . 4_555
H37 C4 3.5875 no . 4_555
H37 C9 3.5251 no . 4_555
H37 C10 3.0915 no . 4_555
H37 C25 3.5880 no . 4_555
H37 H2 3.3807 no . 4_555
H37 H19 3.0446 no . 4_555
H37 H25 3.5763 no . 4_555
H37 H30 3.0658 no . 3_756
H38 C24 3.3614 no . 4_555
H38 C25 3.4331 no . 4_555
H38 C26 3.4455 no . 4_555
H38 C27 3.4807 no . 4_555
H38 C30 3.4282 no . 3_756
H38 C31 3.5812 no . 3_756
H38 C32 3.4234 no . 4_555
H38 C33 3.2297 no . 4_555
H38 C42 3.4262 no . 4_555
H38 H30 3.0950 no . 3_756
H38 H31 3.3795 no . 3_756
H38 H42 2.5470 no . 4_555
H39 C28 3.3827 no . 2_755
H39 H28 2.7295 no . 2_755
H39 H31 3.3630 no . 3_756
H42 C27 3.5206 no . 2_755
H42 C28 3.3827 no . 2_755
H42 C29 3.1693 no . 2_755
H42 C30 2.9755 no . 2_755
H42 C31 3.1298 no . 2_755
H42 C32 3.4566 no . 2_755
H42 C38 3.3552 no . 4_554
H42 H30 3.3056 no . 2_755
H42 H31 3.5446 no . 2_755
H42 H38 2.5470 no . 4_554
H43 O1 2.9434 no . 2_755
H43 C24 3.4463 no . 2_755
H43 C27 3.4261 no . 2_755
H43 C32 3.2182 no . 2_755
H43 C33 3.3356 no . 2_755
H43 C47 3.5270 no . 2_755
H43 H47A 3.2045 no . 2_755
H43 H47C 3.2445 no . 2_755
H44 O1 3.5565 no . 2_755
H44 C13 3.0987 no . 2_755
H44 C14 3.4435 no . 2_755
H44 H13 2.6332 no . 2_755
H44 H14 3.2790 no . 2_755
H44 H47A 3.1288 no . 2_755
H45 O1 3.3281 no . 3_756
H45 N3 3.5181 no . 3_756
H45 C35 3.4012 no . 3_756
H45 C36 3.4567 no . 3_756
H45 C47 3.2937 no . 3_756
H45 C48 2.8497 no . 3_756
H45 C49 2.9038 no . 3_756
H45 C50 3.4177 no . 3_756
H45 H36 3.4235 no . 3_756
H45 H47B 3.4319 no . 3_756
H45 H47C 2.9992 no . 3_756
H45 H49 3.1784 no . 3_756
H46 N3 3.1562 no . 3_756
H46 N4 3.0198 no . 3_756
H46 C34 3.1713 no . 3_756
H46 C35 2.9707 no . 3_756
H46 C39 3.5582 no . 3_756
H46 C40 2.8833 no . 3_756
H46 H46 3.2470 no . 3_756
H47A H3 3.3666 no . 1_545
H47A H5 2.7962 no . 1_545
H47A H43 3.2045 no . 2_745
H47A H44 3.1288 no . 2_745
H47B H5 3.3857 no . 1_545
H47B H25 3.5383 no . 4_545
H47B H26 3.4555 no . 4_545
H47B H45 3.4319 no . 3_756
H47C C45 3.2409 no . 3_756
H47C H26 2.9963 no . 4_545
H47C H43 3.2445 no . 2_745
H47C H45 2.9992 no . 3_756
H49 C14 2.9442 no . 4_545
H49 C15 2.8610 no . 4_545
H49 H14 2.8538 no . 4_545
H49 H15 2.6968 no . 4_545
H49 H22 3.1077 no . 3_655
H49 H45 3.1784 no . 3_756
H51A C6 3.5413 no . 2_645
H51A C7 3.5792 no . 2_645
H51A C20 3.1425 no . 4_555
H51A C21 3.1333 no . 4_555
H51A H6 3.1326 no . 2_645
H51A H7 3.1842 no . 2_645
H51A H20 3.0363 no . 4_555
H51A H21 3.0144 no . 4_555
H51A H22 3.4593 no . 3_655
H51B C5 3.5228 no . 4_555
H51B C6 3.2286 no . 4_555
H51B C7 3.1347 no . 4_555
H51B C8 3.3522 no . 4_555
H51B C20 3.3819 no . 4_555
H51B H6 3.5959 no . 4_555
H51B H7 3.2605 no . 2_645
H51B H7 3.4660 no . 4_555
H51B H14 3.1653 no . 4_545
H51B H20 3.2904 no . 4_555
H51C C7 3.1347 no . 2_645
H51C C14 2.9803 no . 4_545
H51C C15 2.9484 no . 4_545
H51C H7 2.4974 no . 2_645
H51C H14 2.4347 no . 4_545
H51C H15 2.3533 no . 4_545
H51C H22 3.2586 no . 3_655

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
