# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_mo_220725PIC4Ir2Cl2_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2245412'
loop_
_audit_author_name
_audit_author_address
'Yoshinori Okayasu'
;Ritsumeikan University
Japan
;
_audit_update_record             
;
2023-03-01 deposited with the CCDC.	2023-06-20 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            'C110 H68 Cl6 Ir2 N8 O4'
_chemical_formula_weight         2162.94

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   26.0785(8)
_cell_length_b                   31.5718(8)
_cell_length_c                   22.0025(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18115.7(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9502
_cell_measurement_theta_min      2.4222
_cell_measurement_theta_max      30.2392

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_F_000             8224
_exptl_transmission_factor_min   0.608400
_exptl_transmission_factor_max   0.746200
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.258
_exptl_crystal_size_min          0.095
_exptl_absorpt_coefficient_mu    3.113
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64523
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.256
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             7866
_reflns_number_gt                7712
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.920
_reflns_Friedel_fraction_max     0.968
_reflns_Friedel_fraction_full    0.968

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] 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_abs_structure_details 
;
 Flack x determined using 3611 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7866
_refine_ls_number_parameters     587
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0243
_refine_ls_wR_factor_ref         0.0806
_refine_ls_wR_factor_gt          0.0793
_refine_ls_goodness_of_fit_ref   0.760
_refine_ls_restrained_S_all      0.760
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl2 Cl 0.5995(2) 0.77845(16) 0.2562(2) 0.0817(8) Uani 0.610(4) 1 d D U P A 1
Cl4 Cl 0.6507(2) 0.77554(16) 0.3709(3) 0.0817(8) Uani 0.610(4) 1 d D U P A 1
Cl3 Cl 0.6410(4) 0.7855(3) 0.3087(4) 0.0817(8) Uani 0.390(4) 1 d D . P A 2
Cl5 Cl 0.5789(4) 0.7490(3) 0.4030(4) 0.0817(8) Uani 0.390(4) 1 d D . P A 2
Ir1 Ir 0.45905(2) 0.55060(2) 0.56964(2) 0.01609(10) Uani 1 1 d . . . . .
O1 O 0.4118(2) 0.58692(18) 0.1406(2) 0.0429(14) Uani 1 1 d . . . . .
C1 C 0.4764(2) 0.61260(18) 0.5696(4) 0.0210(11) Uani 1 1 d . . . . .
N1 N 0.46327(18) 0.5598(2) 0.4768(3) 0.0166(12) Uani 1 1 d . . . . .
Cl1 Cl 0.55147(5) 0.52870(4) 0.57235(8) 0.0186(3) Uani 1 1 d . . . . .
N3 N 0.4443(3) 0.55034(15) 0.6623(3) 0.0187(12) Uani 1 1 d . . . . .
C3 C 0.4967(3) 0.6819(2) 0.6117(3) 0.0302(15) Uani 1 1 d . . . . .
H3 H 0.499870 0.699900 0.646144 0.036 Uiso 1 1 calc R U . . .
N4 N 0.4329(2) 0.55763(18) 0.7605(2) 0.0218(12) Uani 1 1 d . . . . .
C4 C 0.5063(3) 0.6978(2) 0.5536(4) 0.0279(16) Uani 1 1 d . . . . .
H4 H 0.517195 0.726325 0.548725 0.033 Uiso 1 1 calc R U . . .
C9 C 0.5173(3) 0.6462(2) 0.3192(5) 0.0407(17) Uani 1 1 d . . . . .
H9 H 0.544719 0.626540 0.323108 0.049 Uiso 1 1 calc R U . . .
C8 C 0.5195(4) 0.6774(3) 0.2750(5) 0.058(3) Uani 1 1 d . . . . .
H8 H 0.548321 0.678566 0.248742 0.070 Uiso 1 1 calc R U . . .
C7 C 0.4809(4) 0.7067(2) 0.2683(4) 0.041(2) Uani 1 1 d . . . . .
H7 H 0.482908 0.727868 0.237733 0.049 Uiso 1 1 calc R U . . .
C6 C 0.4856(2) 0.63037(19) 0.5112(3) 0.0200(12) Uani 1 1 d . . . . .
C5 C 0.5002(2) 0.6723(2) 0.5032(3) 0.0252(14) Uani 1 1 d . . . . .
H5 H 0.505805 0.683283 0.463522 0.030 Uiso 1 1 calc R U . . .
C49 C 0.4542(2) 0.5683(2) 0.8205(4) 0.0223(13) Uani 1 1 d . . . . .
C40 C 0.3915(2) 0.55405(18) 0.6753(3) 0.0190(12) Uani 1 1 d . . . . .
C15 C 0.4503(3) 0.5411(3) 0.4254(3) 0.0195(13) Uani 1 1 d . . . . .
C42 C 0.4688(3) 0.5536(2) 0.7161(4) 0.0216(17) Uani 1 1 d . . . . .
C45 C 0.6083(3) 0.5641(2) 0.7591(3) 0.0274(15) Uani 1 1 d . . . . .
H45 H 0.642308 0.561310 0.744168 0.033 Uiso 1 1 calc R U . . .
C48 C 0.5111(2) 0.56898(18) 0.8040(3) 0.0196(13) Uani 1 1 d . . . . .
C44 C 0.5689(3) 0.5561(2) 0.7207(3) 0.0238(14) Uani 1 1 d . . . . .
H44 H 0.575081 0.549046 0.679341 0.029 Uiso 1 1 calc R U . . .
C10 C 0.4758(3) 0.6435(2) 0.3573(3) 0.0231(13) Uani 1 1 d . . . . .
C11 C 0.4358(3) 0.6735(2) 0.3521(3) 0.0259(14) Uani 1 1 d . . . . .
H11 H 0.407168 0.672642 0.378766 0.031 Uiso 1 1 calc R U . . .
C12 C 0.4391(3) 0.7047(2) 0.3067(3) 0.0266(16) Uani 1 1 d . . . . .
H12 H 0.412149 0.724773 0.302448 0.032 Uiso 1 1 calc R U . . .
C13 C 0.4703(3) 0.6074(2) 0.3997(3) 0.0228(13) Uani 1 1 d . . . . .
C14 C 0.4753(2) 0.60190(18) 0.4612(3) 0.0191(12) Uani 1 1 d . . . . .
C16 C 0.4265(2) 0.5022(2) 0.4010(2) 0.0194(12) Uani 1 1 d . . . . .
C41 C 0.3847(3) 0.5589(2) 0.7363(3) 0.0234(13) Uani 1 1 d . . . . .
C17 C 0.4130(3) 0.4636(2) 0.4261(3) 0.0239(12) Uani 1 1 d . . . . .
H17 H 0.420260 0.457535 0.467565 0.029 Uiso 1 1 calc R U . . .
C18 C 0.3885(3) 0.4336(2) 0.3893(3) 0.0267(14) Uani 1 1 d . . . . .
H18 H 0.378209 0.407330 0.406295 0.032 Uiso 1 1 calc R U . . .
C47 C 0.5518(3) 0.5788(2) 0.8422(3) 0.0271(14) Uani 1 1 d . . . . .
H47 H 0.545744 0.587002 0.883057 0.033 Uiso 1 1 calc R U . . .
C19 C 0.3791(3) 0.4417(2) 0.3283(4) 0.0286(15) Uani 1 1 d . . . . .
H19 H 0.362745 0.420840 0.304005 0.034 Uiso 1 1 calc R U . . .
C54 C 0.4353(3) 0.6114(2) 0.8403(3) 0.0273(14) Uani 1 1 d . . . . .
H54 H 0.436038 0.633996 0.811724 0.033 Uiso 1 1 calc R U . . .
C43 C 0.5191(3) 0.5586(2) 0.7433(3) 0.0235(14) Uani 1 1 d . . . . .
C52 C 0.4147(3) 0.5860(3) 0.9427(3) 0.0373(17) Uani 1 1 d . . . . .
C53 C 0.4178(3) 0.6191(2) 0.8951(3) 0.0308(15) Uani 1 1 d . . . . .
H53 H 0.406760 0.646982 0.904712 0.037 Uiso 1 1 calc R U . . .
C51 C 0.4285(3) 0.5427(3) 0.9229(3) 0.0341(17) Uani 1 1 d . . . . .
H51 H 0.425800 0.520007 0.951082 0.041 Uiso 1 1 calc R U . . .
C46 C 0.6013(3) 0.5764(2) 0.8200(4) 0.0300(14) Uani 1 1 d . . . . .
H46 H 0.629837 0.582801 0.845211 0.036 Uiso 1 1 calc R U . . .
O2 O 0.3986(3) 0.5934(3) 0.9937(3) 0.0597(19) Uani 1 1 d . . . . .
C2 C 0.4824(3) 0.6399(2) 0.6191(3) 0.0251(14) Uani 1 1 d . . . . .
H2 H 0.476503 0.629380 0.658971 0.030 Uiso 1 1 calc R U . . .
N2 N 0.4542(2) 0.56886(18) 0.3785(3) 0.0214(12) Uani 1 1 d . . . . .
C29 C 0.2744(2) 0.5605(2) 0.5775(3) 0.0256(14) Uani 1 1 d . . . . .
H29 H 0.238039 0.559307 0.580224 0.031 Uiso 1 1 calc R U . . .
C28 C 0.3046(3) 0.5551(2) 0.6281(3) 0.0260(15) Uani 1 1 d . . . . .
H28 H 0.288943 0.550762 0.666598 0.031 Uiso 1 1 calc R U . . .
C27 C 0.3882(2) 0.5792(2) 0.2992(3) 0.0240(13) Uani 1 1 d . . . . .
H27 H 0.363540 0.587911 0.328374 0.029 Uiso 1 1 calc R U . . .
C26 C 0.3817(3) 0.5893(2) 0.2413(3) 0.0264(13) Uani 1 1 d . . . . .
H26 H 0.351134 0.603596 0.229815 0.032 Uiso 1 1 calc R U . . .
C25 C 0.4198(3) 0.5794(2) 0.1938(3) 0.0288(15) Uani 1 1 d . . . . .
C24 C 0.4688(3) 0.5616(3) 0.2153(4) 0.0317(16) Uani 1 1 d . . . . .
H24 H 0.495901 0.557156 0.187081 0.038 Uiso 1 1 calc R U . . .
C23 C 0.4757(3) 0.5515(2) 0.2729(3) 0.0260(15) Uani 1 1 d . . . . .
H23 H 0.508812 0.542375 0.285188 0.031 Uiso 1 1 calc R U . . .
C22 C 0.4345(2) 0.55376(17) 0.3198(4) 0.0214(13) Uani 1 1 d . . . . .
C21 C 0.4164(2) 0.50956(18) 0.3388(3) 0.0217(13) Uani 1 1 d . . . . .
C20 C 0.3932(3) 0.4800(2) 0.3025(3) 0.0256(14) Uani 1 1 d . . . . .
H20 H 0.387037 0.485515 0.260670 0.031 Uiso 1 1 calc R U . . .
C39 C 0.3226(3) 0.5408(3) 0.8187(4) 0.0413(18) Uani 1 1 d . . . . .
H39 H 0.339187 0.514275 0.823975 0.050 Uiso 1 1 calc R U . . .
C38 C 0.2815(4) 0.5522(4) 0.8553(6) 0.065(4) Uani 1 1 d . . . . .
H38 H 0.270555 0.533300 0.886299 0.078 Uiso 1 1 calc R U . . .
C37 C 0.2566(3) 0.5897(3) 0.8478(5) 0.058(3) Uani 1 1 d . . . . .
H37 H 0.228684 0.596831 0.873658 0.069 Uiso 1 1 calc R U . . .
C36 C 0.2718(4) 0.6170(3) 0.8030(4) 0.054(2) Uani 1 1 d . . . . .
H36 H 0.254350 0.643136 0.797143 0.065 Uiso 1 1 calc R U . . .
C35 C 0.3131(3) 0.6061(3) 0.7660(4) 0.0414(18) Uani 1 1 d . . . . .
H35 H 0.323464 0.624884 0.734620 0.050 Uiso 1 1 calc R U . . .
C34 C 0.3390(2) 0.5691(2) 0.7740(3) 0.0268(14) Uani 1 1 d . . . . .
C33 C 0.3576(3) 0.55580(19) 0.6237(3) 0.0195(13) Uani 1 1 d . . . . .
C32 C 0.3830(2) 0.56057(18) 0.5670(4) 0.0197(11) Uani 1 1 d . . . . .
C31 C 0.3511(3) 0.5679(2) 0.5164(3) 0.0214(13) Uani 1 1 d . . . . .
H31 H 0.366187 0.572871 0.477754 0.026 Uiso 1 1 calc R U . . .
C30 C 0.2990(3) 0.5681(2) 0.5215(4) 0.0285(16) Uani 1 1 d . . . . .
H30 H 0.278756 0.573351 0.486450 0.034 Uiso 1 1 calc R U . . .
C55 C 0.6096(6) 0.7451(4) 0.3232(7) 0.085(3) Uani 1 1 d . . . . .
C50 C 0.4447(3) 0.5345(2) 0.8663(3) 0.0282(14) Uani 1 1 d . . . . .
H50 H 0.450411 0.505879 0.854962 0.034 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
Cl2 C55 1.831(15) . ?
Cl4 C55 1.783(16) . ?
Cl3 C55 1.547(17) . ?
Cl5 C55 1.934(18) . ?
Ir1 C1 2.009(6) . ?
Ir1 C32 2.008(6) . ?
Ir1 N1 2.066(7) . ?
Ir1 N3 2.074(7) . ?
Ir1 Cl1 2.5083(13) . ?
Ir1 Cl1 2.5193(13) 2_665 ?
O1 C25 1.213(8) . ?
C1 C2 1.398(10) . ?
C1 C6 1.423(10) . ?
N1 C15 1.320(12) . ?
N1 C14 1.409(9) . ?
N3 C42 1.349(12) . ?
N3 C40 1.411(9) . ?
C3 C2 1.388(10) . ?
C3 C4 1.396(11) . ?
C3 H3 0.9500 . ?
N4 C42 1.361(11) . ?
N4 C41 1.365(9) . ?
N4 C49 1.471(9) . ?
C4 C5 1.380(10) . ?
C4 H4 0.9500 . ?
C9 C10 1.373(10) . ?
C9 C8 1.384(11) . ?
C9 H9 0.9500 . ?
C8 C7 1.375(13) . ?
C8 H8 0.9500 . ?
C7 C12 1.381(11) . ?
C7 H7 0.9500 . ?
C6 C5 1.389(9) . ?
C6 C14 1.446(9) . ?
C5 H5 0.9500 . ?
C49 C50 1.488(10) . ?
C49 C54 1.513(9) . ?
C49 C48 1.529(9) . ?
C40 C41 1.361(10) . ?
C40 C33 1.440(10) . ?
C15 N2 1.358(10) . ?
C15 C16 1.478(11) . ?
C42 C43 1.450(11) . ?
C45 C44 1.354(11) . ?
C45 C46 1.407(11) . ?
C45 H45 0.9500 . ?
C48 C47 1.389(9) . ?
C48 C43 1.391(9) . ?
C44 C43 1.393(11) . ?
C44 H44 0.9500 . ?
C10 C11 1.414(9) . ?
C10 C13 1.479(9) . ?
C11 C12 1.404(9) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 N2 1.371(9) . ?
C13 C14 1.370(9) . ?
C16 C17 1.383(9) . ?
C16 C21 1.414(8) . ?
C41 C34 1.489(9) . ?
C17 C18 1.400(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(11) . ?
C18 H18 0.9500 . ?
C47 C46 1.381(11) . ?
C47 H47 0.9500 . ?
C19 C20 1.383(10) . ?
C19 H19 0.9500 . ?
C54 C53 1.312(10) . ?
C54 H54 0.9500 . ?
C52 O2 1.219(9) . ?
C52 C53 1.482(11) . ?
C52 C51 1.480(11) . ?
C53 H53 0.9500 . ?
C51 C50 1.339(11) . ?
C51 H51 0.9500 . ?
C46 H46 0.9500 . ?
C2 H2 0.9500 . ?
N2 C22 1.468(9) . ?
C29 C28 1.375(11) . ?
C29 C30 1.409(11) . ?
C29 H29 0.9500 . ?
C28 C33 1.386(10) . ?
C28 H28 0.9500 . ?
C27 C26 1.326(9) . ?
C27 C22 1.518(9) . ?
C27 H27 0.9500 . ?
C26 C25 1.475(10) . ?
C26 H26 0.9500 . ?
C25 C24 1.474(11) . ?
C24 C23 1.318(11) . ?
C24 H24 0.9500 . ?
C23 C22 1.492(11) . ?
C23 H23 0.9500 . ?
C22 C21 1.531(8) . ?
C21 C20 1.370(9) . ?
C20 H20 0.9500 . ?
C39 C38 1.386(12) . ?
C39 C34 1.397(12) . ?
C39 H39 0.9500 . ?
C38 C37 1.361(17) . ?
C38 H38 0.9500 . ?
C37 C36 1.371(15) . ?
C37 H37 0.9500 . ?
C36 C35 1.394(12) . ?
C36 H36 0.9500 . ?
C35 C34 1.359(11) . ?
C35 H35 0.9500 . ?
C33 C32 1.420(10) . ?
C32 C31 1.412(10) . ?
C31 C30 1.362(10) . ?
C31 H31 0.9500 . ?
C30 H30 0.9500 . ?
C50 H50 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ir1 C32 94.0(2) . . ?
C1 Ir1 N1 81.4(3) . . ?
C32 Ir1 N1 90.1(3) . . ?
C1 Ir1 N3 92.6(3) . . ?
C32 Ir1 N3 81.1(3) . . ?
N1 Ir1 N3 169.1(2) . . ?
C1 Ir1 Cl1 92.97(15) . . ?
C32 Ir1 Cl1 173.01(16) . . ?
N1 Ir1 Cl1 90.63(14) . . ?
N3 Ir1 Cl1 98.9(2) . . ?
C1 Ir1 Cl1 173.09(16) . 2_665 ?
C32 Ir1 Cl1 92.81(16) . 2_665 ?
N1 Ir1 Cl1 99.7(2) . 2_665 ?
N3 Ir1 Cl1 87.28(14) . 2_665 ?
Cl1 Ir1 Cl1 80.21(4) . 2_665 ?
C2 C1 C6 116.3(5) . . ?
C2 C1 Ir1 128.7(5) . . ?
C6 C1 Ir1 115.0(5) . . ?
C15 N1 C14 105.6(6) . . ?
C15 N1 Ir1 140.5(6) . . ?
C14 N1 Ir1 112.7(5) . . ?
Ir1 Cl1 Ir1 99.72(4) . 2_665 ?
C42 N3 C40 106.2(7) . . ?
C42 N3 Ir1 140.6(6) . . ?
C40 N3 Ir1 112.4(5) . . ?
C2 C3 C4 119.9(6) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C42 N4 C41 110.8(6) . . ?
C42 N4 C49 114.0(6) . . ?
C41 N4 C49 133.7(6) . . ?
C5 C4 C3 120.4(6) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C10 C9 C8 120.3(7) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C7 C8 C9 121.7(8) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C8 C7 C12 118.8(7) . . ?
C8 C7 H7 120.6 . . ?
C12 C7 H7 120.6 . . ?
C5 C6 C1 122.4(6) . . ?
C5 C6 C14 123.1(6) . . ?
C1 C6 C14 114.3(5) . . ?
C4 C5 C6 119.1(6) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
N4 C49 C50 112.4(6) . . ?
N4 C49 C54 109.9(5) . . ?
C50 C49 C54 113.3(6) . . ?
N4 C49 C48 99.0(5) . . ?
C50 C49 C48 109.4(5) . . ?
C54 C49 C48 111.9(5) . . ?
C41 C40 N3 109.6(6) . . ?
C41 C40 C33 133.9(6) . . ?
N3 C40 C33 116.2(6) . . ?
N1 C15 N2 110.2(8) . . ?
N1 C15 C16 142.2(7) . . ?
N2 C15 C16 106.9(6) . . ?
N3 C42 N4 108.1(7) . . ?
N3 C42 C43 143.1(9) . . ?
N4 C42 C43 108.4(7) . . ?
C44 C45 C46 123.2(7) . . ?
C44 C45 H45 118.4 . . ?
C46 C45 H45 118.4 . . ?
C47 C48 C43 121.3(6) . . ?
C47 C48 C49 127.0(6) . . ?
C43 C48 C49 111.7(6) . . ?
C45 C44 C43 118.3(7) . . ?
C45 C44 H44 120.9 . . ?
C43 C44 H44 120.9 . . ?
C9 C10 C11 119.4(6) . . ?
C9 C10 C13 120.6(6) . . ?
C11 C10 C13 119.7(6) . . ?
C12 C11 C10 118.9(6) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C7 C12 C11 121.0(6) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
N2 C13 C14 104.6(5) . . ?
N2 C13 C10 119.9(6) . . ?
C14 C13 C10 135.4(6) . . ?
C13 C14 N1 109.9(6) . . ?
C13 C14 C6 133.6(6) . . ?
N1 C14 C6 116.2(5) . . ?
C17 C16 C21 119.0(6) . . ?
C17 C16 C15 133.9(5) . . ?
C21 C16 C15 107.0(6) . . ?
C40 C41 N4 105.3(6) . . ?
C40 C41 C34 132.6(6) . . ?
N4 C41 C34 121.7(6) . . ?
C16 C17 C18 118.6(6) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C19 C18 C17 121.1(7) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C46 C47 C48 119.2(7) . . ?
C46 C47 H47 120.4 . . ?
C48 C47 H47 120.4 . . ?
C20 C19 C18 120.7(7) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C53 C54 C49 122.9(7) . . ?
C53 C54 H54 118.5 . . ?
C49 C54 H54 118.5 . . ?
C48 C43 C44 119.7(7) . . ?
C48 C43 C42 106.7(7) . . ?
C44 C43 C42 133.6(7) . . ?
O2 C52 C53 122.2(8) . . ?
O2 C52 C51 122.1(8) . . ?
C53 C52 C51 115.4(6) . . ?
C54 C53 C52 122.6(6) . . ?
C54 C53 H53 118.7 . . ?
C52 C53 H53 118.7 . . ?
C50 C51 C52 121.9(7) . . ?
C50 C51 H51 119.0 . . ?
C52 C51 H51 119.0 . . ?
C47 C46 C45 118.2(6) . . ?
C47 C46 H46 120.9 . . ?
C45 C46 H46 120.9 . . ?
C3 C2 C1 121.9(6) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C15 N2 C13 109.7(6) . . ?
C15 N2 C22 115.7(6) . . ?
C13 N2 C22 134.0(6) . . ?
C28 C29 C30 117.9(6) . . ?
C28 C29 H29 121.1 . . ?
C30 C29 H29 121.1 . . ?
C29 C28 C33 120.9(7) . . ?
C29 C28 H28 119.6 . . ?
C33 C28 H28 119.6 . . ?
C26 C27 C22 121.1(6) . . ?
C26 C27 H27 119.4 . . ?
C22 C27 H27 119.4 . . ?
C27 C26 C25 122.9(6) . . ?
C27 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
O1 C25 C26 121.7(7) . . ?
O1 C25 C24 122.3(7) . . ?
C26 C25 C24 116.0(6) . . ?
C23 C24 C25 121.2(7) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C24 C23 C22 123.8(8) . . ?
C24 C23 H23 118.1 . . ?
C22 C23 H23 118.1 . . ?
N2 C22 C23 111.9(6) . . ?
N2 C22 C27 111.6(5) . . ?
C23 C22 C27 113.0(6) . . ?
N2 C22 C21 99.5(5) . . ?
C23 C22 C21 111.6(5) . . ?
C27 C22 C21 108.5(5) . . ?
C20 C21 C16 122.3(6) . . ?
C20 C21 C22 126.8(6) . . ?
C16 C21 C22 110.9(5) . . ?
C21 C20 C19 118.2(6) . . ?
C21 C20 H20 120.9 . . ?
C19 C20 H20 120.9 . . ?
C38 C39 C34 118.7(9) . . ?
C38 C39 H39 120.7 . . ?
C34 C39 H39 120.7 . . ?
C37 C38 C39 121.7(11) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 H38 119.2 . . ?
C38 C37 C36 119.8(8) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C36 C35 119.2(9) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C34 C35 C36 121.4(8) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C35 C34 C39 119.2(7) . . ?
C35 C34 C41 120.8(7) . . ?
C39 C34 C41 120.0(7) . . ?
C28 C33 C32 121.9(6) . . ?
C28 C33 C40 123.8(6) . . ?
C32 C33 C40 114.2(6) . . ?
C31 C32 C33 115.8(5) . . ?
C31 C32 Ir1 129.2(5) . . ?
C33 C32 Ir1 114.8(5) . . ?
C30 C31 C32 121.6(6) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C31 C30 C29 121.8(6) . . ?
C31 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
Cl4 C55 Cl2 104.6(7) . . ?
Cl3 C55 Cl5 110.7(9) . . ?
C51 C50 C49 123.0(7) . . ?
C51 C50 H50 118.5 . . ?
C49 C50 H50 118.5 . . ?

_refine_diff_density_max         1.347
_refine_diff_density_min         -1.580
_refine_diff_density_rms         0.090



####################################################################### 
# 
# 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_mo_Ir_tBuPIC_0m_a_sqd
_database_code_depnum_ccdc_archive 'CCDC 2245413'
loop_
_audit_author_name
_audit_author_address
'Yoshinori Okayasu'
;Ritsumeikan University
Japan
;
_audit_update_record             
;
2023-03-01 deposited with the CCDC.	2023-06-20 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            'C140 H132 Cl2 Ir2 N8 O4'
_chemical_formula_weight         2445.83

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   15.7423(3)
_cell_length_b                   38.0032(8)
_cell_length_c                   24.3288(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.2010(10)
_cell_angle_gamma                90
_cell_volume                     13976.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    3207
_cell_measurement_theta_min      2.1138
_cell_measurement_theta_max      26.7768

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_F_000             4992
_exptl_transmission_factor_min   0.623600
_exptl_transmission_factor_max   0.746200
_exptl_crystal_size_max          0.863
_exptl_crystal_size_mid          0.476
_exptl_crystal_size_min          0.222
_exptl_absorpt_coefficient_mu    1.990
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            103979
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.097
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             12124
_reflns_number_gt                11299
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1000P)²] 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         12124
_refine_ls_number_parameters     707
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0209
_refine_ls_wR_factor_ref         0.0876
_refine_ls_wR_factor_gt          0.0853
_refine_ls_goodness_of_fit_ref   0.780
_refine_ls_restrained_S_all      0.779
_refine_ls_shift/su_max          0.005
_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
C45 C 0.7268(3) 0.37606(10) 0.49219(17) 0.0313(4) Uani 0.843(5) 1 d D U P A 1
H45 H 0.765783 0.393631 0.488263 0.038 Uiso 0.843(5) 1 calc R U P A 1
C46 C 0.7492(3) 0.35435(12) 0.54114(14) 0.0313(4) Uani 0.843(5) 1 d D U P A 1
H46 H 0.802504 0.357411 0.569256 0.038 Uiso 0.843(5) 1 calc R U P A 1
C47 C 0.6908(3) 0.32862(10) 0.54646(15) 0.0313(4) Uani 0.843(5) 1 d D U P A 1
H47 H 0.705658 0.313867 0.578214 0.038 Uiso 0.843(5) 1 calc R U P A 1
C48 C 0.6102(3) 0.32410(9) 0.50551(14) 0.0313(4) Uani 0.843(5) 1 d D U P A 1
H48 H 0.570675 0.306955 0.510298 0.038 Uiso 0.843(5) 1 calc R U P A 1
C49 C 0.5891(3) 0.34556(11) 0.45721(16) 0.0313(4) Uani 0.843(5) 1 d D U P A 1
H49 H 0.535587 0.342603 0.429306 0.038 Uiso 0.843(5) 1 calc R U P A 1
C49A C 0.6124(14) 0.3431(6) 0.4666(8) 0.0313(4) Uani 0.157(5) 1 d D . P A 2
H49A H 0.608211 0.325683 0.436848 0.038 Uiso 0.157(5) 1 calc R U P A 2
H49B H 0.552181 0.349491 0.465279 0.038 Uiso 0.157(5) 1 calc R U P A 2
C48A C 0.6478(15) 0.3257(5) 0.5191(8) 0.0313(4) Uani 0.157(5) 1 d D . P A 2
H48A H 0.618931 0.307128 0.531161 0.038 Uiso 0.157(5) 1 calc R U P A 2
C47A C 0.7280(15) 0.3383(6) 0.5510(7) 0.0313(4) Uani 0.157(5) 1 d D . P A 2
H47A H 0.755934 0.325466 0.583645 0.038 Uiso 0.157(5) 1 calc R U P A 2
C46A C 0.7714(14) 0.3672(6) 0.5405(7) 0.0313(4) Uani 0.157(5) 1 d D . P A 2
H46A H 0.822723 0.375134 0.566754 0.038 Uiso 0.157(5) 1 calc R U P A 2
C45A C 0.7356(17) 0.3846(5) 0.4884(9) 0.0313(4) Uani 0.157(5) 1 d D . P A 2
H45A H 0.764751 0.403560 0.477695 0.038 Uiso 0.157(5) 1 calc R U P A 2
C44 C 0.64899(16) 0.37183(6) 0.45050(9) 0.0123(6) Uani 0.843(5) 1 d . U P . .
Cl1 Cl 0.56845(4) 0.49140(2) 0.21091(3) 0.01471(14) Uani 1 1 d . . . . .
O1 O 0.70249(13) 0.72920(4) 0.42577(7) 0.0332(4) Uani 1 1 d . . . . .
N1 N 0.61917(13) 0.54467(5) 0.31863(7) 0.0152(4) Uani 1 1 d . . . . .
C1 C 0.72907(19) 0.49027(5) 0.33221(11) 0.0169(6) Uani 1 1 d . . . . .
O2 O 0.78979(11) 0.25694(4) 0.38302(8) 0.0301(4) Uani 1 1 d . . . . .
N2 N 0.63921(12) 0.60188(5) 0.33357(8) 0.0148(4) Uani 1 1 d . . . . .
C2 C 0.78541(15) 0.46098(6) 0.33977(11) 0.0220(5) Uani 1 1 d . . . . .
H2 H 0.761680 0.438579 0.339921 0.026 Uiso 1 1 calc R U . . .
N3 N 0.59766(11) 0.43768(5) 0.33171(9) 0.0151(4) Uani 1 1 d . . . . .
C3 C 0.87544(17) 0.46454(7) 0.34702(12) 0.0287(6) Uani 1 1 d . . . . .
H3 H 0.910944 0.444567 0.352261 0.034 Uiso 1 1 calc R U . . .
N4 N 0.62105(13) 0.38072(5) 0.34480(8) 0.0162(4) Uani 1 1 d . . . . .
C4 C 0.91334(18) 0.49732(7) 0.34660(13) 0.0273(6) Uani 1 1 d . . . . .
H4 H 0.973730 0.499510 0.351054 0.033 Uiso 1 1 calc R U . . .
C5 C 0.85960(16) 0.52693(6) 0.33939(11) 0.0231(5) Uani 1 1 d . U . . .
H5 H 0.884061 0.549126 0.338491 0.028 Uiso 1 1 calc R U . . .
Ir5 Ir 0.59715(2) 0.49116(2) 0.31770(2) 0.01297(6) Uani 1 1 d . . . . .
C6 C 0.76952(15) 0.52365(6) 0.33351(10) 0.0182(5) Uani 1 1 d . . . . .
C8 C 0.72255(14) 0.58829(6) 0.34052(9) 0.0169(4) Uani 1 1 d . . . . .
C7 C 0.70966(14) 0.55302(6) 0.33025(9) 0.0156(4) Uani 1 1 d . . . . .
C9 C 0.80455(14) 0.60974(6) 0.35867(10) 0.0181(4) Uani 1 1 d . . . . .
C10 C 0.86239(15) 0.60515(6) 0.41322(10) 0.0251(5) Uani 1 1 d . . . . .
H10 H 0.849163 0.588827 0.438098 0.030 Uiso 1 1 calc R U . . .
C11 C 0.82538(15) 0.63372(6) 0.32153(11) 0.0226(5) Uani 1 1 d . . . . .
H11 H 0.787069 0.637076 0.285172 0.027 Uiso 1 1 calc R U . . .
C12 C 0.90406(16) 0.65283(7) 0.33888(11) 0.0290(5) Uani 1 1 d . . . . .
H12 H 0.918629 0.668693 0.313847 0.035 Uiso 1 1 calc R U . . .
C13 C 0.93842(17) 0.62452(7) 0.43030(12) 0.0310(6) Uani 1 1 d . . . . .
H13 H 0.975814 0.621813 0.467114 0.037 Uiso 1 1 calc R U . . .
C14 C 0.95999(16) 0.64823(7) 0.39287(12) 0.0320(6) Uani 1 1 d . . . . .
H14 H 1.012364 0.661006 0.404374 0.038 Uiso 1 1 calc R U . . .
C16 C 0.49326(14) 0.58973(6) 0.32338(9) 0.0160(4) Uani 1 1 d . . . . .
C15 C 0.57821(16) 0.57516(6) 0.32183(9) 0.0154(4) Uani 1 1 d . . . . .
C17 C 0.40860(14) 0.57585(6) 0.31283(10) 0.0185(5) Uani 1 1 d . . . . .
H17 H 0.397704 0.552435 0.302047 0.022 Uiso 1 1 calc R U . . .
C18 C 0.34066(15) 0.59739(6) 0.31858(10) 0.0205(5) Uani 1 1 d . . . . .
H18 H 0.283727 0.588286 0.311039 0.025 Uiso 1 1 calc R U . . .
C19 C 0.35572(16) 0.63236(7) 0.33541(10) 0.0209(5) Uani 1 1 d . . . . .
H19 H 0.309126 0.646364 0.339005 0.025 Uiso 1 1 calc R U . . .
C20 C 0.44094(15) 0.64642(6) 0.34692(9) 0.0192(5) Uani 1 1 d . . . . .
H20 H 0.452179 0.669580 0.359160 0.023 Uiso 1 1 calc R U . . .
C21 C 0.50799(14) 0.62510(6) 0.33969(9) 0.0163(4) Uani 1 1 d . . . . .
C22 C 0.60608(14) 0.63480(6) 0.35179(10) 0.0166(4) Uani 1 1 d . . . . .
C23 C 0.64506(15) 0.63906(6) 0.41450(9) 0.0183(5) Uani 1 1 d . . . . .
H23 H 0.645457 0.619425 0.437392 0.022 Uiso 1 1 calc R U . . .
C24 C 0.62102(16) 0.66576(6) 0.31741(9) 0.0167(5) Uani 1 1 d . . . . .
H24 H 0.605242 0.663573 0.277772 0.020 Uiso 1 1 calc R U . . .
C25 C 0.65570(15) 0.69638(6) 0.34036(10) 0.0178(5) Uani 1 1 d . . . . .
C26 C 0.67969(14) 0.66889(6) 0.44074(9) 0.0167(4) Uani 1 1 d . . . . .
C27 C 0.68038(14) 0.70050(6) 0.40402(9) 0.0191(5) Uani 1 1 d . . . . .
C28 C 0.67234(15) 0.72759(6) 0.30470(10) 0.0197(5) Uani 1 1 d . . . . .
C29 C 0.64767(18) 0.71800(7) 0.24109(10) 0.0295(5) Uani 1 1 d . . . . .
H29A H 0.585529 0.712949 0.227882 0.044 Uiso 1 1 calc R U . . .
H29B H 0.680683 0.697662 0.235787 0.044 Uiso 1 1 calc R U . . .
H29C H 0.661322 0.737378 0.219704 0.044 Uiso 1 1 calc R U . . .
C30 C 0.77129(16) 0.73680(6) 0.32365(11) 0.0291(5) Uani 1 1 d . . . . .
H30A H 0.805332 0.716337 0.320396 0.044 Uiso 1 1 calc R U . . .
H30B H 0.787408 0.744629 0.362711 0.044 Uiso 1 1 calc R U . . .
H30C H 0.782963 0.755175 0.299674 0.044 Uiso 1 1 calc R U . . .
C31 C 0.61664(19) 0.75969(7) 0.31126(12) 0.0282(5) Uani 1 1 d . . . . .
H31A H 0.622140 0.777648 0.284707 0.042 Uiso 1 1 calc R U . . .
H31B H 0.637268 0.768618 0.349605 0.042 Uiso 1 1 calc R U . . .
H31C H 0.555728 0.752878 0.303572 0.042 Uiso 1 1 calc R U . . .
C32 C 0.71821(15) 0.67208(6) 0.50547(9) 0.0218(5) Uani 1 1 d . . . . .
C33 C 0.7175(2) 0.63629(7) 0.53483(10) 0.0323(6) Uani 1 1 d . . . . .
H33A H 0.657635 0.628191 0.527680 0.048 Uiso 1 1 calc R U . . .
H33B H 0.743497 0.638770 0.575315 0.048 Uiso 1 1 calc R U . . .
H33C H 0.750924 0.619557 0.519822 0.048 Uiso 1 1 calc R U . . .
C34 C 0.66302(17) 0.69820(6) 0.52985(10) 0.0267(5) Uani 1 1 d . . . . .
H34A H 0.663610 0.720869 0.512556 0.040 Uiso 1 1 calc R U . . .
H34B H 0.687896 0.700099 0.570530 0.040 Uiso 1 1 calc R U . . .
H34C H 0.603203 0.689881 0.521656 0.040 Uiso 1 1 calc R U . . .
C35 C 0.81491(16) 0.68486(7) 0.51947(11) 0.0325(6) Uani 1 1 d . . . . .
H35A H 0.848239 0.669145 0.502556 0.049 Uiso 1 1 calc R U . . .
H35B H 0.840253 0.685263 0.560221 0.049 Uiso 1 1 calc R U . . .
H35C H 0.816415 0.708108 0.504350 0.049 Uiso 1 1 calc R U . . .
C36 C 0.60758(17) 0.49178(5) 0.40216(12) 0.0175(6) Uani 1 1 d . . . . .
C37 C 0.61262(16) 0.52103(7) 0.43810(11) 0.0225(5) Uani 1 1 d . . . . .
H37 H 0.615694 0.543435 0.423404 0.027 Uiso 1 1 calc R U . . .
C38 C 0.61316(18) 0.51749(7) 0.49455(11) 0.0279(6) Uani 1 1 d . . . . .
H38 H 0.616236 0.537511 0.517013 0.033 Uiso 1 1 calc R U . . .
C39 C 0.60919(18) 0.48454(7) 0.51855(12) 0.0273(5) Uani 1 1 d . . . . .
H39 H 0.608832 0.482429 0.556567 0.033 Uiso 1 1 calc R U . . .
C40 C 0.60576(15) 0.45473(6) 0.48467(10) 0.0229(5) Uani 1 1 d . . . . .
H40 H 0.602790 0.432449 0.499837 0.027 Uiso 1 1 calc R U . . .
C41 C 0.60681(14) 0.45853(6) 0.42768(10) 0.0176(5) Uani 1 1 d . . . . .
C42 C 0.60883(14) 0.42921(6) 0.38977(9) 0.0169(4) Uani 1 1 d . . . . .
C43 C 0.62565(14) 0.39389(6) 0.39810(9) 0.0178(5) Uani 1 1 d . . . . .
C50 C 0.60629(14) 0.40751(6) 0.30583(10) 0.0149(4) Uani 1 1 d . . . . .
C51 C 0.61285(13) 0.39316(5) 0.25145(9) 0.0159(4) Uani 1 1 d . . . . .
C52 C 0.59795(14) 0.40654(6) 0.19636(10) 0.0184(5) Uani 1 1 d . . . . .
H52 H 0.581249 0.429887 0.188483 0.022 Uiso 1 1 calc R U . . .
C53 C 0.60839(16) 0.38456(7) 0.15366(10) 0.0235(5) Uani 1 1 d . . . . .
H53 H 0.599062 0.393486 0.116860 0.028 Uiso 1 1 calc R U . . .
C54 C 0.63224(16) 0.34971(7) 0.16380(11) 0.0233(5) Uani 1 1 d . . . . .
H54 H 0.637330 0.335431 0.133840 0.028 Uiso 1 1 calc R U . . .
C55 C 0.64875(15) 0.33585(6) 0.21884(10) 0.0206(5) Uani 1 1 d . . . . .
H55 H 0.666040 0.312536 0.226321 0.025 Uiso 1 1 calc R U . . .
C56 C 0.63871(14) 0.35769(5) 0.26188(9) 0.0168(4) Uani 1 1 d . . . . .
C57 C 0.65650(15) 0.34852(6) 0.32518(10) 0.0188(5) Uani 1 1 d . . . . .
C58 C 0.60966(15) 0.31560(6) 0.33369(11) 0.0182(5) Uani 1 1 d . . . . .
H58 H 0.548231 0.315990 0.324591 0.022 Uiso 1 1 calc R U . . .
C59 C 0.75441(14) 0.34745(6) 0.35167(9) 0.0191(5) Uani 1 1 d . . . . .
H59 H 0.785544 0.368380 0.353084 0.023 Uiso 1 1 calc R U . . .
C60 C 0.65134(15) 0.28573(6) 0.35362(10) 0.0192(5) Uani 1 1 d . . . . .
C61 C 0.80056(15) 0.31872(6) 0.37346(9) 0.0191(5) Uani 1 1 d . . . . .
C62 C 0.75037(15) 0.28474(6) 0.37085(9) 0.0207(5) Uani 1 1 d . . . . .
C63 C 0.60189(16) 0.25202(6) 0.36035(11) 0.0247(5) Uani 1 1 d . . . . .
C64 C 0.50205(16) 0.25840(7) 0.34480(13) 0.0354(6) Uani 1 1 d . . . . .
H64A H 0.481229 0.265628 0.305518 0.053 Uiso 1 1 calc R U . . .
H64B H 0.489592 0.276494 0.368971 0.053 Uiso 1 1 calc R U . . .
H64C H 0.472666 0.237066 0.350158 0.053 Uiso 1 1 calc R U . . .
C65 C 0.6189(2) 0.22278(7) 0.32075(12) 0.0326(6) Uani 1 1 d . . . . .
H65A H 0.601704 0.230905 0.281849 0.049 Uiso 1 1 calc R U . . .
H65B H 0.585033 0.202298 0.324093 0.049 Uiso 1 1 calc R U . . .
H65C H 0.680728 0.216931 0.331676 0.049 Uiso 1 1 calc R U . . .
C66 C 0.63074(19) 0.23986(7) 0.42299(11) 0.0339(6) Uani 1 1 d . . . . .
H66A H 0.598634 0.219012 0.427105 0.051 Uiso 1 1 calc R U . . .
H66B H 0.618636 0.258118 0.447030 0.051 Uiso 1 1 calc R U . . .
H66C H 0.692982 0.234862 0.434025 0.051 Uiso 1 1 calc R U . . .
C67 C 0.89994(15) 0.31924(6) 0.40029(10) 0.0235(5) Uani 1 1 d . . . . .
C68 C 0.92166(17) 0.30610(7) 0.46235(11) 0.0309(6) Uani 1 1 d . . . . .
H68A H 0.901815 0.282240 0.462755 0.046 Uiso 1 1 calc R U . . .
H68B H 0.892336 0.320694 0.483612 0.046 Uiso 1 1 calc R U . . .
H68C H 0.984421 0.307152 0.479485 0.046 Uiso 1 1 calc R U . . .
C69 C 0.93660(16) 0.35681(7) 0.40157(12) 0.0312(6) Uani 1 1 d . . . . .
H69A H 0.927466 0.365139 0.363104 0.047 Uiso 1 1 calc R U . . .
H69B H 0.998742 0.356751 0.420905 0.047 Uiso 1 1 calc R U . . .
H69C H 0.906474 0.372000 0.421501 0.047 Uiso 1 1 calc R U . . .
C70 C 0.94688(16) 0.29618(7) 0.36569(12) 0.0319(6) Uani 1 1 d . . . . .
H70A H 0.932709 0.304522 0.326946 0.048 Uiso 1 1 calc R U . . .
H70B H 0.927522 0.272241 0.365998 0.048 Uiso 1 1 calc R U . . .
H70C H 1.009686 0.297385 0.382557 0.048 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
C45 C44 1.364(5) . ?
C45 C46 1.410(5) . ?
C45 H45 0.9300 . ?
C46 C47 1.373(5) . ?
C46 H46 0.9300 . ?
C47 C48 1.389(5) . ?
C47 H47 0.9300 . ?
C48 C49 1.392(4) . ?
C48 H48 0.9300 . ?
C49 C44 1.413(5) . ?
C49 H49 0.9300 . ?
C49A C44 1.34(2) . ?
C49A C48A 1.408(16) . ?
C49A H49A 0.9700 . ?
C49A H49B 0.9700 . ?
C48A C47A 1.371(17) . ?
C48A H48A 0.9300 . ?
C47A C46A 1.355(17) . ?
C47A H47A 0.9300 . ?
C46A C45A 1.401(16) . ?
C46A H46A 0.9300 . ?
C45A C44 1.50(2) . ?
C45A H45A 0.9300 . ?
C44 C43 1.484(3) . ?
Cl1 Ir5 2.5036(6) 2_655 ?
Cl1 Ir5 2.5097(7) . ?
O1 C27 1.220(3) . ?
N1 C15 1.339(3) . ?
N1 C7 1.409(3) . ?
N1 Ir5 2.0621(19) . ?
C1 C2 1.403(3) . ?
C1 C6 1.416(3) . ?
C1 Ir5 2.007(3) . ?
O2 C62 1.219(3) . ?
N2 C15 1.372(3) . ?
N2 C8 1.376(3) . ?
N2 C22 1.471(3) . ?
C2 C3 1.385(3) . ?
C2 H2 0.9300 . ?
N3 C50 1.333(3) . ?
N3 C42 1.411(3) . ?
N3 Ir5 2.060(2) . ?
C3 C4 1.383(4) . ?
C3 H3 0.9300 . ?
N4 C50 1.366(3) . ?
N4 C43 1.373(3) . ?
N4 C57 1.478(3) . ?
C4 C5 1.389(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(3) . ?
C5 H5 0.9300 . ?
Ir5 C36 2.015(3) . ?
C6 C7 1.449(3) . ?
C8 C7 1.368(3) . ?
C8 C9 1.486(3) . ?
C9 C11 1.386(3) . ?
C9 C10 1.395(3) . ?
C10 C13 1.367(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.396(3) . ?
C11 H11 0.9300 . ?
C12 C14 1.373(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.389(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C16 C17 1.389(3) . ?
C16 C21 1.403(3) . ?
C16 C15 1.458(3) . ?
C17 C18 1.385(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.391(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.398(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.380(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.534(3) . ?
C22 C23 1.486(3) . ?
C22 C24 1.500(3) . ?
C23 C26 1.340(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.339(3) . ?
C24 H24 0.9300 . ?
C25 C27 1.496(3) . ?
C25 C28 1.534(3) . ?
C26 C27 1.499(3) . ?
C26 C32 1.526(3) . ?
C28 C29 1.531(3) . ?
C28 C31 1.537(3) . ?
C28 C30 1.537(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.538(3) . ?
C32 C34 1.543(3) . ?
C32 C35 1.543(3) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.403(3) . ?
C36 C41 1.409(3) . ?
C37 C38 1.378(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.391(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.393(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.399(3) . ?
C40 H40 0.9300 . ?
C41 C42 1.452(3) . ?
C42 C43 1.372(3) . ?
C50 C51 1.461(3) . ?
C51 C52 1.391(3) . ?
C51 C56 1.411(3) . ?
C52 C53 1.378(3) . ?
C52 H52 0.9300 . ?
C53 C54 1.380(4) . ?
C53 H53 0.9300 . ?
C54 C55 1.394(3) . ?
C54 H54 0.9300 . ?
C55 C56 1.379(3) . ?
C55 H55 0.9300 . ?
C56 C57 1.527(3) . ?
C57 C58 1.496(3) . ?
C57 C59 1.496(3) . ?
C58 C60 1.333(3) . ?
C58 H58 0.9300 . ?
C59 C61 1.336(3) . ?
C59 H59 0.9300 . ?
C60 C62 1.498(3) . ?
C60 C63 1.531(3) . ?
C61 C62 1.506(3) . ?
C61 C67 1.518(3) . ?
C63 C64 1.530(3) . ?
C63 C66 1.535(3) . ?
C63 C65 1.543(4) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 C68 1.535(3) . ?
C67 C69 1.537(3) . ?
C67 C70 1.539(3) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?

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
C44 C45 C46 121.4(3) . . ?
C44 C45 H45 119.3 . . ?
C46 C45 H45 119.3 . . ?
C47 C46 C45 118.7(3) . . ?
C47 C46 H46 120.7 . . ?
C45 C46 H46 120.7 . . ?
C46 C47 C48 121.5(3) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 H47 119.2 . . ?
C47 C48 C49 119.2(3) . . ?
C47 C48 H48 120.4 . . ?
C49 C48 H48 120.4 . . ?
C48 C49 C44 120.1(3) . . ?
C48 C49 H49 119.9 . . ?
C44 C49 H49 119.9 . . ?
C44 C49A C48A 123.6(18) . . ?
C44 C49A H49A 106.4 . . ?
C48A C49A H49A 106.4 . . ?
C44 C49A H49B 106.4 . . ?
C48A C49A H49B 106.4 . . ?
H49A C49A H49B 106.5 . . ?
C47A C48A C49A 114.8(17) . . ?
C47A C48A H48A 122.6 . . ?
C49A C48A H48A 122.6 . . ?
C48A C47A C46A 127.5(18) . . ?
C48A C47A H47A 116.3 . . ?
C46A C47A H47A 116.3 . . ?
C47A C46A C45A 117.2(17) . . ?
C47A C46A H46A 121.4 . . ?
C45A C46A H46A 121.4 . . ?
C46A C45A C44 118.1(15) . . ?
C46A C45A H45A 120.9 . . ?
C44 C45A H45A 120.9 . . ?
C45 C44 C49 119.1(3) . . ?
C49A C44 C43 133.4(8) . . ?
C45 C44 C43 121.9(2) . . ?
C49 C44 C43 119.0(2) . . ?
C49A C44 C45A 118.3(10) . . ?
C43 C44 C45A 108.1(7) . . ?
Ir5 Cl1 Ir5 99.24(2) 2_655 . ?
C15 N1 C7 105.64(19) . . ?
C15 N1 Ir5 140.54(17) . . ?
C7 N1 Ir5 112.45(14) . . ?
C2 C1 C6 116.4(3) . . ?
C2 C1 Ir5 128.43(17) . . ?
C6 C1 Ir5 115.19(17) . . ?
C15 N2 C8 109.62(18) . . ?
C15 N2 C22 113.96(18) . . ?
C8 N2 C22 133.51(17) . . ?
C3 C2 C1 121.7(2) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C50 N3 C42 106.03(19) . . ?
C50 N3 Ir5 140.02(17) . . ?
C42 N3 Ir5 112.59(15) . . ?
C2 C3 C4 121.0(2) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C50 N4 C43 109.73(18) . . ?
C50 N4 C57 113.52(19) . . ?
C43 N4 C57 132.97(18) . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 120.5(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 Ir5 C36 92.00(11) . . ?
C1 Ir5 N3 89.90(7) . . ?
C36 Ir5 N3 81.23(8) . . ?
C1 Ir5 N1 81.50(8) . . ?
C36 Ir5 N1 90.66(7) . . ?
N3 Ir5 N1 167.99(8) . . ?
C1 Ir5 Cl1 174.20(8) . 2_655 ?
C36 Ir5 Cl1 93.77(8) . 2_655 ?
N3 Ir5 Cl1 90.31(5) . 2_655 ?
N1 Ir5 Cl1 99.10(6) . 2_655 ?
C1 Ir5 Cl1 93.48(8) . . ?
C36 Ir5 Cl1 174.46(7) . . ?
N3 Ir5 Cl1 99.57(6) . . ?
N1 Ir5 Cl1 89.36(5) . . ?
Cl1 Ir5 Cl1 80.77(2) 2_655 . ?
C5 C6 C1 121.5(2) . . ?
C5 C6 C7 124.4(2) . . ?
C1 C6 C7 114.0(2) . . ?
C7 C8 N2 104.92(18) . . ?
C7 C8 C9 131.6(2) . . ?
N2 C8 C9 123.38(19) . . ?
C8 C7 N1 110.33(19) . . ?
C8 C7 C6 133.1(2) . . ?
N1 C7 C6 116.31(19) . . ?
C11 C9 C10 119.5(2) . . ?
C11 C9 C8 120.7(2) . . ?
C10 C9 C8 119.8(2) . . ?
C13 C10 C9 120.4(2) . . ?
C13 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C9 C11 C12 119.8(2) . . ?
C9 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C14 C12 C11 120.1(2) . . ?
C14 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C10 C13 C14 120.2(2) . . ?
C10 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C12 C14 C13 120.1(2) . . ?
C12 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C17 C16 C21 119.4(2) . . ?
C17 C16 C15 133.7(2) . . ?
C21 C16 C15 106.91(19) . . ?
N1 C15 N2 109.4(2) . . ?
N1 C15 C16 142.2(2) . . ?
N2 C15 C16 107.91(19) . . ?
C18 C17 C16 119.0(2) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C19 121.4(2) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C20 120.0(2) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 118.4(2) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
C20 C21 C16 121.8(2) . . ?
C20 C21 C22 126.81(19) . . ?
C16 C21 C22 111.26(19) . . ?
N2 C22 C23 108.81(18) . . ?
N2 C22 C24 112.05(18) . . ?
C23 C22 C24 113.78(18) . . ?
N2 C22 C21 99.23(16) . . ?
C23 C22 C21 109.17(18) . . ?
C24 C22 C21 112.80(18) . . ?
C26 C23 C22 125.3(2) . . ?
C26 C23 H23 117.4 . . ?
C22 C23 H23 117.4 . . ?
C25 C24 C22 123.9(2) . . ?
C25 C24 H24 118.0 . . ?
C22 C24 H24 118.0 . . ?
C24 C25 C27 118.7(2) . . ?
C24 C25 C28 123.4(2) . . ?
C27 C25 C28 117.93(19) . . ?
C23 C26 C27 117.63(19) . . ?
C23 C26 C32 123.4(2) . . ?
C27 C26 C32 118.96(18) . . ?
O1 C27 C25 120.2(2) . . ?
O1 C27 C26 120.5(2) . . ?
C25 C27 C26 119.35(18) . . ?
C29 C28 C25 110.63(18) . . ?
C29 C28 C31 107.6(2) . . ?
C25 C28 C31 111.27(19) . . ?
C29 C28 C30 107.9(2) . . ?
C25 C28 C30 108.97(18) . . ?
C31 C28 C30 110.4(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C26 C32 C33 110.89(19) . . ?
C26 C32 C34 110.11(19) . . ?
C33 C32 C34 108.21(19) . . ?
C26 C32 C35 109.66(19) . . ?
C33 C32 C35 108.1(2) . . ?
C34 C32 C35 109.86(19) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C41 116.2(3) . . ?
C37 C36 Ir5 128.26(18) . . ?
C41 C36 Ir5 115.48(16) . . ?
C38 C37 C36 121.9(3) . . ?
C38 C37 H37 119.1 . . ?
C36 C37 H37 119.1 . . ?
C37 C38 C39 121.2(2) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C40 C39 C38 118.9(3) . . ?
C40 C39 H39 120.6 . . ?
C38 C39 H39 120.6 . . ?
C39 C40 C41 119.6(2) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C40 C41 C36 122.2(2) . . ?
C40 C41 C42 123.9(2) . . ?
C36 C41 C42 113.8(2) . . ?
C43 C42 N3 109.6(2) . . ?
C43 C42 C41 134.0(2) . . ?
N3 C42 C41 116.23(19) . . ?
C42 C43 N4 105.08(19) . . ?
C42 C43 C44 132.1(2) . . ?
N4 C43 C44 122.7(2) . . ?
N3 C50 N4 109.4(2) . . ?
N3 C50 C51 142.3(2) . . ?
N4 C50 C51 108.01(19) . . ?
C52 C51 C56 119.0(2) . . ?
C52 C51 C50 134.5(2) . . ?
C56 C51 C50 106.46(19) . . ?
C53 C52 C51 118.8(2) . . ?
C53 C52 H52 120.6 . . ?
C51 C52 H52 120.6 . . ?
C54 C53 C52 122.1(2) . . ?
C54 C53 H53 119.0 . . ?
C52 C53 H53 119.0 . . ?
C53 C54 C55 120.2(2) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C56 C55 C54 118.1(2) . . ?
C56 C55 H55 120.9 . . ?
C54 C55 H55 120.9 . . ?
C55 C56 C51 121.8(2) . . ?
C55 C56 C57 126.94(19) . . ?
C51 C56 C57 111.23(19) . . ?
N4 C57 C58 113.74(18) . . ?
N4 C57 C59 108.66(18) . . ?
C58 C57 C59 113.95(19) . . ?
N4 C57 C56 99.05(17) . . ?
C58 C57 C56 111.82(19) . . ?
C59 C57 C56 108.52(19) . . ?
C60 C58 C57 123.4(2) . . ?
C60 C58 H58 118.3 . . ?
C57 C58 H58 118.3 . . ?
C61 C59 C57 125.0(2) . . ?
C61 C59 H59 117.5 . . ?
C57 C59 H59 117.5 . . ?
C58 C60 C62 119.4(2) . . ?
C58 C60 C63 122.5(2) . . ?
C62 C60 C63 118.0(2) . . ?
C59 C61 C62 117.58(19) . . ?
C59 C61 C67 122.8(2) . . ?
C62 C61 C67 119.67(19) . . ?
O2 C62 C60 120.6(2) . . ?
O2 C62 C61 120.5(2) . . ?
C60 C62 C61 118.91(19) . . ?
C64 C63 C60 111.03(19) . . ?
C64 C63 C66 107.0(2) . . ?
C60 C63 C66 109.8(2) . . ?
C64 C63 C65 107.8(2) . . ?
C60 C63 C65 110.7(2) . . ?
C66 C63 C65 110.4(2) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C61 C67 C68 109.8(2) . . ?
C61 C67 C69 110.91(19) . . ?
C68 C67 C69 107.6(2) . . ?
C61 C67 C70 110.60(19) . . ?
C68 C67 C70 110.1(2) . . ?
C69 C67 C70 107.8(2) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?

_refine_diff_density_max         0.799
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.061



# SQUEEZE RESULTS (Version =  51222)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.014 0.098 0.020 32 0 ' '
2 0.014 0.098 0.480 32 0 ' '
3 -0.027 0.245 0.018 51 -6 ' '
4 0.027 0.245 0.482 51 -6 ' '
5 0.000 0.500 0.233 1819 511 ' '
6 0.027 0.755 -0.018 50 -6 ' '
7 -0.027 0.755 0.518 50 -6 ' '
8 -0.015 0.902 0.520 33 0 ' '
9 0.014 0.902 0.980 32 0 ' '
10 0.500 0.000 0.612 1819 511 ' '
11 0.473 0.255 0.518 50 -6 ' '
12 0.473 0.745 1.018 51 -6 ' '
13 0.485 0.402 0.520 32 0 ' '
14 0.486 0.598 1.020 32 0 ' '
15 0.527 0.255 0.982 50 -6 ' '
16 0.514 0.402 0.980 32 0 ' '
17 0.514 0.598 0.480 32 0 ' '
18 0.527 0.745 0.482 51 -6 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
