# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_P21c_sq
_database_code_depnum_ccdc_archive 'CCDC 1509257'
_audit_update_record             
;
2016-10-11 deposited with the CCDC.
2016-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C720 H600 F72 Ir24 N24 O120 S24'
_chemical_formula_weight         18258.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 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 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1218 0.1207 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.2566 7.8248 '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/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   30.467(6)
_cell_length_b                   37.387(8)
_cell_length_c                   39.171(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.04(3)
_cell_angle_gamma                90
_cell_volume                     44556(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    74356
_cell_measurement_theta_min      1.259
_cell_measurement_theta_max      24.000

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_F_000             17856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    3.541
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.416
_exptl_absorpt_correction_T_max  0.538
_exptl_absorpt_process_details   HKL3000
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            200601
_diffrn_reflns_av_unetI/netI     0.1129
_diffrn_reflns_av_R_equivalents  0.1600
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         1.259
_diffrn_reflns_theta_max         24.000
_diffrn_reflns_theta_full        24.000
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.957
_reflns_number_total             70100
_reflns_number_gt                46301
_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       'PAL BL2D-SMDC Program'
_computing_cell_refinement       HKL3000
_computing_data_reduction        HKL3000
_computing_structure_solution    SHELXS
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    'Diamond 3'
_computing_publication_material  WinGX
_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)+(0.2000P)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         70100
_refine_ls_number_parameters     3991
_refine_ls_number_restraints     4987
_refine_ls_R_factor_all          0.2220
_refine_ls_R_factor_gt           0.1766
_refine_ls_wR_factor_ref         0.5092
_refine_ls_wR_factor_gt          0.4609
_refine_ls_goodness_of_fit_ref   1.949
_refine_ls_restrained_S_all      1.893
_refine_ls_shift/su_max          0.001
_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
Ir1A Ir 0.32584(4) 0.42372(4) 0.40719(3) 0.0828(4) Uani 1 1 d . . . . .
Ir2A Ir 0.20208(4) 0.58635(3) 0.30053(3) 0.0693(3) Uani 1 1 d . . . . .
C1A C 0.1216(6) 0.3833(7) 0.5587(5) 0.081(7) Uani 1 1 d G U . . .
C2A C 0.1245(5) 0.4002(7) 0.5904(5) 0.110(13) Uani 1 1 d G U . . .
H2A H 0.1509 0.4120 0.5979 0.132 Uiso 1 1 calc R U . . .
C3A C 0.0888(7) 0.3999(7) 0.6110(4) 0.088(9) Uani 1 1 d G U . . .
H3A H 0.0908 0.4115 0.6326 0.106 Uiso 1 1 calc R U . . .
C4A C 0.0501(5) 0.3827(7) 0.6000(5) 0.086(8) Uani 1 1 d G U . . .
C5A C 0.0472(6) 0.3658(7) 0.5683(5) 0.091(9) Uani 1 1 d G U . . .
H5A H 0.0208 0.3540 0.5608 0.109 Uiso 1 1 calc R U . . .
C6A C 0.0830(7) 0.3661(7) 0.5477(4) 0.108(11) Uani 1 1 d G U . . .
H6A H 0.0810 0.3545 0.5261 0.130 Uiso 1 1 calc R U . . .
C7A C 0.1582(12) 0.3873(14) 0.5341(9) 0.107(13) Uani 1 1 d . U . . .
C8A C 0.1867(12) 0.392(2) 0.5165(10) 0.15(2) Uani 1 1 d . U . . .
N1A N 0.2797(6) 0.4133(5) 0.4429(4) 0.080(6) Uani 1 1 d G U . . .
C9A C 0.2817(6) 0.4312(5) 0.4740(5) 0.104(11) Uani 1 1 d G U . . .
H9A H 0.3037 0.4488 0.4786 0.125 Uiso 1 1 calc R U . . .
C10A C 0.2517(7) 0.4233(6) 0.4984(4) 0.081(7) Uani 1 1 d G U . . .
H10A H 0.2531 0.4356 0.5197 0.098 Uiso 1 1 calc R U . . .
C11A C 0.2195(6) 0.3976(6) 0.4917(5) 0.091(9) Uani 1 1 d G U . . .
C12A C 0.2174(6) 0.3796(6) 0.4606(5) 0.092(9) Uani 1 1 d G U . . .
H12A H 0.1954 0.3620 0.4559 0.110 Uiso 1 1 calc R U . . .
C13A C 0.2475(7) 0.3875(5) 0.4362(4) 0.087(7) Uani 1 1 d G U . . .
H13A H 0.2461 0.3752 0.4149 0.104 Uiso 1 1 calc R U . . .
C14A C 0.0123(10) 0.3817(9) 0.6205(9) 0.079(7) Uani 1 1 d . U . . .
C15A C -0.0220(10) 0.3848(9) 0.6339(7) 0.078(8) Uani 1 1 d . U . . .
N2A N -0.1406(9) 0.4017(6) 0.6809(6) 0.077(6) Uani 1 1 d . U . . .
C16A C -0.1379(8) 0.3795(9) 0.6543(6) 0.068(6) Uani 1 1 d . U . . .
H16A H -0.1632 0.3668 0.6458 0.082 Uiso 1 1 calc R U . . .
C17A C -0.0976(10) 0.3748(7) 0.6390(7) 0.074(6) Uani 1 1 d . U . . .
H17A H -0.0956 0.3594 0.6199 0.089 Uiso 1 1 calc R U . . .
C18A C -0.0620(10) 0.3923(9) 0.6517(8) 0.082(7) Uani 1 1 d . U . . .
C19A C -0.0618(11) 0.4101(9) 0.6812(9) 0.090(7) Uani 1 1 d . U . . .
H19A H -0.0354 0.4180 0.6929 0.108 Uiso 1 1 calc R U . . .
C20A C -0.1049(11) 0.4167(8) 0.6944(9) 0.082(7) Uani 1 1 d . U . . .
H20A H -0.1072 0.4323 0.7134 0.098 Uiso 1 1 calc R U . . .
O1A O 0.2710(8) 0.4280(5) 0.3751(5) 0.078(5) Uani 1 1 d . U . . .
O2A O 0.3128(6) 0.4791(6) 0.4203(5) 0.084(5) Uani 1 1 d . U . . .
O3A O 0.2217(7) 0.5833(5) 0.3502(6) 0.084(6) Uani 1 1 d . U . . .
O4A O 0.1788(6) 0.5335(5) 0.3092(6) 0.079(5) Uani 1 1 d . U . . .
C21A C 0.2582(9) 0.4926(7) 0.3744(6) 0.063(5) Uani 1 1 d . U . . .
C22A C 0.2882(10) 0.5012(8) 0.4011(6) 0.069(5) Uani 1 1 d . U . . .
C23A C 0.2962(10) 0.5346(9) 0.4104(8) 0.077(5) Uani 1 1 d . U . . .
C24A C 0.3264(12) 0.5462(10) 0.4384(8) 0.088(7) Uani 1 1 d . U . . .
H24A H 0.3406 0.5274 0.4511 0.106 Uiso 1 1 calc R U . . .
C25A C 0.3370(15) 0.5787(12) 0.4487(9) 0.107(9) Uani 1 1 d . U . . .
H25A H 0.3594 0.5838 0.4659 0.129 Uiso 1 1 calc R U . . .
C26A C 0.3095(13) 0.6073(9) 0.4301(8) 0.092(8) Uani 1 1 d . U . . .
H26A H 0.3129 0.6315 0.4371 0.111 Uiso 1 1 calc R U . . .
C27A C 0.2810(11) 0.5996(9) 0.4047(10) 0.090(8) Uani 1 1 d . U . . .
H27A H 0.2657 0.6186 0.3933 0.108 Uiso 1 1 calc R U . . .
C28A C 0.2725(10) 0.5650(8) 0.3939(7) 0.069(5) Uani 1 1 d . U . . .
C29A C 0.2438(9) 0.5558(8) 0.3660(7) 0.086(8) Uani 1 1 d D U . . .
C30A C 0.2340(8) 0.5201(7) 0.3572(8) 0.069(6) Uani 1 1 d D U . . .
C31A C 0.2008(10) 0.5121(7) 0.3305(8) 0.070(5) Uani 1 1 d . U . . .
C32A C 0.1907(9) 0.4754(7) 0.3239(7) 0.067(5) Uani 1 1 d . U . . .
C33A C 0.1529(8) 0.4675(8) 0.2998(7) 0.066(5) Uani 1 1 d . U . . .
H33A H 0.1383 0.4865 0.2878 0.079 Uiso 1 1 calc R U . . .
C34A C 0.1391(11) 0.4335(9) 0.2949(8) 0.082(7) Uani 1 1 d . U . . .
H34A H 0.1133 0.4292 0.2809 0.099 Uiso 1 1 calc R U . . .
C35A C 0.1606(11) 0.4056(9) 0.3091(11) 0.095(8) Uani 1 1 d . U . . .
H35A H 0.1509 0.3821 0.3035 0.115 Uiso 1 1 calc R U . . .
C36A C 0.1998(13) 0.4103(8) 0.3338(7) 0.082(7) Uani 1 1 d . U . . .
H36A H 0.2148 0.3906 0.3444 0.099 Uiso 1 1 calc R U . . .
C37A C 0.2128(9) 0.4462(7) 0.3403(8) 0.072(6) Uani 1 1 d . U . . .
C38A C 0.2491(9) 0.4543(7) 0.3632(7) 0.064(5) Uani 1 1 d . U . . .
C39A C 0.3626(9) 0.3752(6) 0.4023(8) 0.125(11) Uani 1 1 d G U . . .
C40A C 0.3799(8) 0.3973(8) 0.4292(5) 0.101(7) Uani 1 1 d DG U . . .
C41A C 0.3945(7) 0.4297(7) 0.4147(6) 0.108(8) Uani 1 1 d DG U . . .
C42A C 0.3863(9) 0.4276(7) 0.3787(6) 0.113(8) Uani 1 1 d DG U . . .
C43A C 0.3666(9) 0.3940(8) 0.3710(6) 0.113(8) Uani 1 1 d G U . . .
C44A C 0.3369(16) 0.3371(14) 0.4015(13) 0.142(13) Uani 1 1 d . U . . .
H44A H 0.3368 0.3275 0.4248 0.212 Uiso 1 1 calc R U . . .
H44B H 0.3066 0.3406 0.3925 0.212 Uiso 1 1 calc R U . . .
H44C H 0.3519 0.3204 0.3868 0.212 Uiso 1 1 calc R U . . .
C45A C 0.3850(19) 0.380(2) 0.4664(12) 0.20(2) Uani 1 1 d . U . . .
H45A H 0.3972 0.3983 0.4825 0.297 Uiso 1 1 calc R U . . .
H45B H 0.3562 0.3726 0.4736 0.297 Uiso 1 1 calc R U . . .
H45C H 0.4049 0.3598 0.4661 0.297 Uiso 1 1 calc R U . . .
C46A C 0.4149(13) 0.4606(11) 0.4352(11) 0.20(3) Uani 1 1 d D U . . .
H46A H 0.4224 0.4800 0.4197 0.293 Uiso 1 1 calc R U . . .
H46B H 0.3939 0.4695 0.4513 0.293 Uiso 1 1 calc R U . . .
H46C H 0.4416 0.4524 0.4479 0.293 Uiso 1 1 calc R U . . .
C47A C 0.3934(14) 0.4557(15) 0.3532(15) 0.173(18) Uani 1 1 d . U . . .
H47A H 0.3848 0.4467 0.3303 0.259 Uiso 1 1 calc R U . . .
H47B H 0.3756 0.4767 0.3582 0.259 Uiso 1 1 calc R U . . .
H47C H 0.4245 0.4625 0.3541 0.259 Uiso 1 1 calc R U . . .
C48A C 0.3512(19) 0.3839(15) 0.3372(12) 0.18(2) Uani 1 1 d . U . . .
H48A H 0.3591 0.4025 0.3210 0.266 Uiso 1 1 calc R U . . .
H48B H 0.3649 0.3612 0.3310 0.266 Uiso 1 1 calc R U . . .
H48C H 0.3192 0.3810 0.3364 0.266 Uiso 1 1 calc R U . . .
C49A C 0.1965(5) 0.6051(5) 0.2490(4) 0.071(5) Uani 1 1 d DG U . . .
C50A C 0.2224(7) 0.5736(4) 0.2512(5) 0.075(6) Uani 1 1 d DG U . . .
C51A C 0.2600(6) 0.5807(6) 0.2732(6) 0.085(7) Uani 1 1 d G U . . .
C52A C 0.2573(7) 0.6167(6) 0.2845(6) 0.092(7) Uani 1 1 d G U . . .
C53A C 0.2181(7) 0.6318(4) 0.2696(6) 0.101(8) Uani 1 1 d DG U . . .
C54A C 0.1532(8) 0.6113(11) 0.2291(8) 0.117(11) Uani 1 1 d D U . . .
H54A H 0.1434 0.6360 0.2327 0.176 Uiso 1 1 calc R U . . .
H54B H 0.1569 0.6074 0.2047 0.176 Uiso 1 1 calc R U . . .
H54C H 0.1311 0.5947 0.2371 0.176 Uiso 1 1 calc R U . . .
C55A C 0.2135(14) 0.5374(11) 0.2359(10) 0.110(11) Uani 1 1 d . U . . .
H55A H 0.1861 0.5381 0.2216 0.166 Uiso 1 1 calc R U . . .
H55B H 0.2378 0.5305 0.2219 0.166 Uiso 1 1 calc R U . . .
H55C H 0.2107 0.5198 0.2542 0.166 Uiso 1 1 calc R U . . .
C56A C 0.2986(9) 0.5542(10) 0.2854(10) 0.093(9) Uani 1 1 d . U . . .
H56A H 0.3199 0.5670 0.3005 0.140 Uiso 1 1 calc R U . . .
H56B H 0.2865 0.5340 0.2977 0.140 Uiso 1 1 calc R U . . .
H56C H 0.3133 0.5453 0.2654 0.140 Uiso 1 1 calc R U . . .
C57A C 0.2813(14) 0.6390(13) 0.3103(10) 0.120(12) Uani 1 1 d . U . . .
H57A H 0.3077 0.6263 0.3191 0.179 Uiso 1 1 calc R U . . .
H57B H 0.2898 0.6616 0.2998 0.179 Uiso 1 1 calc R U . . .
H57C H 0.2623 0.6440 0.3292 0.179 Uiso 1 1 calc R U . . .
C58A C 0.2022(13) 0.6702(10) 0.2734(11) 0.113(12) Uani 1 1 d . U . . .
H58A H 0.1741 0.6733 0.2604 0.170 Uiso 1 1 calc R U . . .
H58B H 0.1982 0.6752 0.2976 0.170 Uiso 1 1 calc R U . . .
H58C H 0.2240 0.6867 0.2648 0.170 Uiso 1 1 calc R U . . .
Ir1B Ir 0.27351(4) 0.65514(3) 0.56559(3) 0.0687(3) Uani 1 1 d . . . . .
Ir2B Ir 0.08734(3) 0.71729(3) 0.69632(3) 0.0619(3) Uani 1 1 d . . . . .
C1B C 0.1594(8) 0.4978(8) 0.4184(7) 0.069(5) Uani 1 1 d . U . . .
C2B C 0.1691(12) 0.4619(9) 0.4216(8) 0.087(7) Uani 1 1 d . U . . .
H2B H 0.1949 0.4540 0.4340 0.104 Uiso 1 1 calc R U . . .
C3B C 0.1373(10) 0.4359(9) 0.4049(8) 0.081(6) Uani 1 1 d . U . . .
H3B H 0.1383 0.4115 0.4116 0.097 Uiso 1 1 calc R U . . .
C4B C 0.1082(8) 0.4463(8) 0.3811(8) 0.074(6) Uani 1 1 d . U . . .
C5B C 0.1001(9) 0.4813(8) 0.3762(8) 0.077(6) Uani 1 1 d . U . . .
H5B H 0.0767 0.4884 0.3607 0.093 Uiso 1 1 calc R U . . .
C6B C 0.1253(11) 0.5074(9) 0.3932(9) 0.089(8) Uani 1 1 d . U . . .
H6B H 0.1199 0.5319 0.3882 0.106 Uiso 1 1 calc R U . . .
C7B C 0.1809(9) 0.5241(9) 0.4387(9) 0.083(8) Uani 1 1 d . U . . .
C8B C 0.1978(13) 0.5441(12) 0.4555(9) 0.102(12) Uani 1 1 d . U . . .
N1B N 0.2491(8) 0.6190(6) 0.5277(6) 0.070(5) Uani 1 1 d . U . . .
C9B C 0.2574(12) 0.5854(9) 0.5319(8) 0.084(7) Uani 1 1 d . U . . .
H9B H 0.2763 0.5794 0.5512 0.100 Uiso 1 1 calc R U . . .
C10B C 0.2439(13) 0.5599(9) 0.5141(14) 0.118(13) Uani 1 1 d . U . . .
H10B H 0.2495 0.5360 0.5213 0.142 Uiso 1 1 calc R U . . .
C11B C 0.2168(11) 0.5678(9) 0.4791(10) 0.091(8) Uani 1 1 d . U . . .
C12B C 0.2086(11) 0.6072(9) 0.4757(8) 0.079(6) Uani 1 1 d . U . . .
H12B H 0.1917 0.6166 0.4567 0.094 Uiso 1 1 calc R U . . .
C13B C 0.2259(9) 0.6290(7) 0.5004(8) 0.070(6) Uani 1 1 d . U . . .
H13B H 0.2207 0.6539 0.4976 0.084 Uiso 1 1 calc R U . . .
C14B C 0.0794(10) 0.4166(9) 0.3646(10) 0.086(9) Uani 1 1 d . U . . .
C15B C 0.0575(10) 0.3957(8) 0.3547(8) 0.077(8) Uani 1 1 d . U . . .
N2B N -0.0377(7) 0.3191(6) 0.3184(5) 0.057(4) Uani 1 1 d . U . . .
C16B C -0.0324(10) 0.3505(8) 0.2999(8) 0.077(7) Uani 1 1 d . U . . .
H16B H -0.0494 0.3550 0.2793 0.093 Uiso 1 1 calc R U . . .
C17B C -0.0017(11) 0.3745(8) 0.3125(8) 0.080(7) Uani 1 1 d . U . . .
H17B H 0.0008 0.3967 0.3010 0.097 Uiso 1 1 calc R U . . .
C18B C 0.0265(10) 0.3679(9) 0.3418(8) 0.085(8) Uani 1 1 d . U . . .
C19B C 0.0218(10) 0.3364(10) 0.3575(10) 0.092(8) Uani 1 1 d . U . . .
H19B H 0.0400 0.3314 0.3773 0.111 Uiso 1 1 calc R U . . .
C20B C -0.0064(9) 0.3124(8) 0.3469(8) 0.073(6) Uani 1 1 d . U . . .
H20B H -0.0067 0.2899 0.3581 0.087 Uiso 1 1 calc R U . . .
O1B O 0.2145(6) 0.6783(5) 0.5546(4) 0.065(4) Uani 1 1 d . U . . .
O2B O 0.2373(7) 0.6250(5) 0.6002(5) 0.076(5) Uani 1 1 d . U . . .
O3B O 0.1232(6) 0.6722(5) 0.6909(4) 0.066(4) Uani 1 1 d . U . . .
O4B O 0.0939(6) 0.7229(5) 0.6431(5) 0.067(4) Uani 1 1 d . U . . .
C21B C 0.1805(10) 0.6673(7) 0.6103(6) 0.064(6) Uani 1 1 d . U . . .
C22B C 0.2082(8) 0.6380(8) 0.6152(7) 0.063(5) Uani 1 1 d . U . . .
C23B C 0.1996(9) 0.6162(7) 0.6477(6) 0.061(5) Uani 1 1 d . U . . .
C24B C 0.2230(8) 0.5823(6) 0.6530(7) 0.060(5) Uani 1 1 d . U . . .
H24B H 0.2427 0.5737 0.6369 0.072 Uiso 1 1 calc R U . . .
C25B C 0.2151(10) 0.5627(7) 0.6834(9) 0.077(7) Uani 1 1 d . U . . .
H25B H 0.2300 0.5407 0.6877 0.092 Uiso 1 1 calc R U . . .
C26B C 0.1870(11) 0.5749(8) 0.7059(7) 0.076(7) Uani 1 1 d . U . . .
H26B H 0.1836 0.5614 0.7261 0.091 Uiso 1 1 calc R U . . .
C27B C 0.1616(8) 0.6076(8) 0.7011(6) 0.063(5) Uani 1 1 d . U . . .
H27B H 0.1406 0.6149 0.7168 0.076 Uiso 1 1 calc R U . . .
C28B C 0.1702(8) 0.6282(6) 0.6711(6) 0.056(5) Uani 1 1 d . U . . .
C29B C 0.1471(7) 0.6607(7) 0.6664(6) 0.053(5) Uani 1 1 d . U . . .
C30B C 0.1499(7) 0.6789(7) 0.6357(6) 0.056(5) Uani 1 1 d . U . . .
C31B C 0.1206(8) 0.7099(6) 0.6256(6) 0.055(4) Uani 1 1 d . U . . .
C32B C 0.1231(8) 0.7263(7) 0.5934(7) 0.062(5) Uani 1 1 d . U . . .
C33B C 0.0950(8) 0.7522(8) 0.5833(7) 0.066(5) Uani 1 1 d . U . . .
H33B H 0.0741 0.7594 0.5991 0.079 Uiso 1 1 calc R U . . .
C34B C 0.0937(9) 0.7698(7) 0.5513(7) 0.067(6) Uani 1 1 d . U . . .
H34B H 0.0711 0.7863 0.5449 0.080 Uiso 1 1 calc R U . . .
C35B C 0.1293(11) 0.7611(10) 0.5282(9) 0.088(8) Uani 1 1 d . U . . .
H35B H 0.1334 0.7746 0.5081 0.105 Uiso 1 1 calc R U . . .
C36B C 0.1555(9) 0.7331(7) 0.5371(8) 0.072(6) Uani 1 1 d . U . . .
H36B H 0.1751 0.7244 0.5210 0.086 Uiso 1 1 calc R U . . .
C37B C 0.1551(10) 0.7166(8) 0.5688(7) 0.070(6) Uani 1 1 d . U . . .
C38B C 0.1866(9) 0.6850(7) 0.5796(7) 0.065(6) Uani 1 1 d . U . . .
C39B C 0.3420(7) 0.6549(5) 0.5552(4) 0.079(6) Uani 1 1 d DG U . . .
C40B C 0.3237(8) 0.6888(5) 0.5465(4) 0.100(10) Uani 1 1 d DG U . . .
C41B C 0.3073(8) 0.7040(5) 0.5765(5) 0.086(6) Uani 1 1 d DG U . . .
C42B C 0.3154(10) 0.6794(6) 0.6038(4) 0.117(12) Uani 1 1 d DG U . . .
C43B C 0.3369(10) 0.6490(5) 0.5906(5) 0.113(11) Uani 1 1 d DG U . . .
C44B C 0.3662(13) 0.6302(9) 0.5318(9) 0.129(16) Uani 1 1 d D U . . .
H44D H 0.3753 0.6085 0.5444 0.194 Uiso 1 1 calc R U . . .
H44E H 0.3467 0.6237 0.5121 0.194 Uiso 1 1 calc R U . . .
H44F H 0.3922 0.6424 0.5239 0.194 Uiso 1 1 calc R U . . .
C45B C 0.3168(13) 0.7080(9) 0.5108(6) 0.104(11) Uani 1 1 d D U . . .
H45D H 0.3031 0.7315 0.5139 0.156 Uiso 1 1 calc R U . . .
H45E H 0.3452 0.7112 0.5007 0.156 Uiso 1 1 calc R U . . .
H45F H 0.2976 0.6934 0.4955 0.156 Uiso 1 1 calc R U . . .
C46B C 0.2847(13) 0.7378(7) 0.5789(10) 0.119(12) Uani 1 1 d D U . . .
H46D H 0.2770 0.7418 0.6026 0.179 Uiso 1 1 calc R U . . .
H46E H 0.3039 0.7571 0.5718 0.179 Uiso 1 1 calc R U . . .
H46F H 0.2579 0.7374 0.5640 0.179 Uiso 1 1 calc R U . . .
C47B C 0.3108(11) 0.6881(12) 0.6410(5) 0.128(16) Uani 1 1 d D U . . .
H47D H 0.2946 0.7106 0.6430 0.192 Uiso 1 1 calc R U . . .
H47E H 0.2948 0.6688 0.6519 0.192 Uiso 1 1 calc R U . . .
H47F H 0.3401 0.6906 0.6525 0.192 Uiso 1 1 calc R U . . .
C48B C 0.3497(14) 0.6140(9) 0.6084(9) 0.136(17) Uani 1 1 d D U . . .
H48D H 0.3641 0.5983 0.5923 0.204 Uiso 1 1 calc R U . . .
H48E H 0.3699 0.6189 0.6281 0.204 Uiso 1 1 calc R U . . .
H48F H 0.3232 0.6022 0.6161 0.204 Uiso 1 1 calc R U . . .
C49B C 0.1124(6) 0.7707(5) 0.7102(5) 0.093(7) Uani 1 1 d DG U . . .
C50B C 0.0659(6) 0.7707(5) 0.7117(5) 0.091(7) Uani 1 1 d DG U . . .
C51B C 0.0544(4) 0.7445(5) 0.7359(5) 0.071(5) Uani 1 1 d DG U . . .
C52B C 0.0938(5) 0.7283(5) 0.7493(4) 0.070(5) Uani 1 1 d DG U . . .
C53B C 0.1296(4) 0.7444(5) 0.7334(5) 0.085(6) Uani 1 1 d DG U . . .
C54B C 0.1369(14) 0.7923(10) 0.6842(12) 0.18(3) Uani 1 1 d D U . . .
H54D H 0.1686 0.7882 0.6879 0.272 Uiso 1 1 calc R U . . .
H54E H 0.1274 0.7849 0.6610 0.272 Uiso 1 1 calc R U . . .
H54F H 0.1306 0.8178 0.6872 0.272 Uiso 1 1 calc R U . . .
C55B C 0.0309(12) 0.7914(10) 0.6886(9) 0.151(16) Uani 1 1 d D U . . .
H55D H 0.0014 0.7859 0.6960 0.226 Uiso 1 1 calc R U . . .
H55E H 0.0363 0.8172 0.6905 0.226 Uiso 1 1 calc R U . . .
H55F H 0.0330 0.7840 0.6647 0.226 Uiso 1 1 calc R U . . .
C56B C 0.0110(7) 0.7342(9) 0.7466(8) 0.090(9) Uani 1 1 d D U . . .
H56D H -0.0115 0.7487 0.7342 0.135 Uiso 1 1 calc R U . . .
H56E H 0.0059 0.7088 0.7414 0.135 Uiso 1 1 calc R U . . .
H56F H 0.0095 0.7382 0.7712 0.135 Uiso 1 1 calc R U . . .
C57B C 0.0981(10) 0.7005(7) 0.7771(7) 0.090(8) Uani 1 1 d D U . . .
H57D H 0.0688 0.6935 0.7839 0.134 Uiso 1 1 calc R U . . .
H57E H 0.1134 0.6795 0.7687 0.134 Uiso 1 1 calc R U . . .
H57F H 0.1150 0.7105 0.7969 0.134 Uiso 1 1 calc R U . . .
C58B C 0.1784(6) 0.7376(10) 0.7398(10) 0.114(11) Uani 1 1 d D U . . .
H58D H 0.1949 0.7530 0.7248 0.171 Uiso 1 1 calc R U . . .
H58E H 0.1870 0.7431 0.7637 0.171 Uiso 1 1 calc R U . . .
H58F H 0.1849 0.7125 0.7351 0.171 Uiso 1 1 calc R U . . .
Ir1C Ir 0.99691(4) 0.76939(3) 0.42125(3) 0.0657(3) Uani 1 1 d . . . . .
Ir2C Ir 0.86391(3) 0.65496(3) 0.26910(3) 0.0657(3) Uani 1 1 d . . . . .
C1C C 1.0985(7) 0.6106(4) 0.5779(5) 0.080(7) Uani 1 1 d G U . . .
C2C C 1.1321(7) 0.5864(5) 0.5723(5) 0.080(7) Uani 1 1 d G U . . .
H2C H 1.1496 0.5893 0.5532 0.096 Uiso 1 1 calc R U . . .
C3C C 1.1398(6) 0.5580(5) 0.5947(5) 0.085(8) Uani 1 1 d G U . . .
H3C H 1.1627 0.5415 0.5909 0.102 Uiso 1 1 calc R U . . .
C4C C 1.1141(7) 0.5538(5) 0.6227(5) 0.080(7) Uani 1 1 d G U . . .
C5C C 1.0806(7) 0.5780(6) 0.6283(5) 0.089(8) Uani 1 1 d G U . . .
H5C H 1.0630 0.5751 0.6474 0.106 Uiso 1 1 calc R U . . .
C6C C 1.0728(6) 0.6064(5) 0.6059(6) 0.090(8) Uani 1 1 d G U . . .
H6C H 1.0499 0.6229 0.6098 0.109 Uiso 1 1 calc R U . . .
C7C C 1.0876(12) 0.6376(10) 0.5545(12) 0.108(11) Uani 1 1 d . U . . .
C8C C 1.0733(11) 0.6607(10) 0.5322(8) 0.085(9) Uani 1 1 d . U . . .
N1C N 1.0261(8) 0.7321(6) 0.4585(5) 0.067(5) Uani 1 1 d . U . . .
C9C C 1.0605(9) 0.7153(6) 0.4540(7) 0.060(5) Uani 1 1 d . U . . .
H9C H 1.0749 0.7198 0.4335 0.072 Uiso 1 1 calc R U . . .
C10C C 1.0782(10) 0.6922(7) 0.4751(8) 0.072(6) Uani 1 1 d . U . . .
H10C H 1.1042 0.6798 0.4701 0.086 Uiso 1 1 calc R U . . .
C11C C 1.0561(11) 0.6860(7) 0.5076(7) 0.071(6) Uani 1 1 d . U . . .
C12C C 1.0206(10) 0.7035(8) 0.5124(6) 0.069(6) Uani 1 1 d . U . . .
H12C H 1.0054 0.6995 0.5327 0.083 Uiso 1 1 calc R U . . .
C13C C 1.0030(10) 0.7297(7) 0.4867(6) 0.066(6) Uani 1 1 d . U . . .
H13C H 0.9775 0.7437 0.4899 0.079 Uiso 1 1 calc R U . . .
C14C C 1.1191(14) 0.5226(7) 0.6407(9) 0.094(10) Uani 1 1 d . U . . .
C15C C 1.1246(13) 0.4977(8) 0.6646(11) 0.097(10) Uani 1 1 d . U . . .
N2C N 1.1346(7) 0.3995(6) 0.7092(6) 0.069(5) Uani 1 1 d . U . . .
C16C C 1.0962(10) 0.4205(7) 0.7116(9) 0.080(7) Uani 1 1 d . U . . .
H16C H 1.0726 0.4120 0.7243 0.095 Uiso 1 1 calc R U . . .
C17C C 1.0930(10) 0.4509(8) 0.6967(6) 0.069(6) Uani 1 1 d . U . . .
H17C H 1.0673 0.4650 0.6990 0.083 Uiso 1 1 calc R U . . .
C18C C 1.1258(11) 0.4634(9) 0.6778(7) 0.082(7) Uani 1 1 d . U . . .
C19C C 1.1635(13) 0.4410(10) 0.6743(9) 0.097(10) Uani 1 1 d . U . . .
H19C H 1.1872 0.4485 0.6611 0.117 Uiso 1 1 calc R U . . .
C20C C 1.1643(9) 0.4093(9) 0.6900(8) 0.077(6) Uani 1 1 d . U . . .
H20C H 1.1881 0.3935 0.6866 0.092 Uiso 1 1 calc R U . . .
O1C O 0.9412(7) 0.7348(6) 0.4222(5) 0.076(5) Uani 1 1 d . U . . .
O2C O 1.0163(6) 0.7320(6) 0.3871(5) 0.074(5) Uani 1 1 d . U . . .
O3C O 0.9298(6) 0.6577(5) 0.2865(5) 0.073(5) Uani 1 1 d . U . . .
O4C O 0.8547(7) 0.6670(6) 0.3193(6) 0.079(5) Uani 1 1 d . U . . .
C21C C 0.9491(8) 0.7058(6) 0.3659(6) 0.052(5) Uani 1 1 d . U . . .
C22C C 0.9946(8) 0.7135(6) 0.3640(7) 0.060(5) Uani 1 1 d . U . . .
C23C C 1.0157(7) 0.7014(7) 0.3348(7) 0.056(5) Uani 1 1 d . U . . .
C24C C 1.0625(8) 0.7069(8) 0.3294(8) 0.071(6) Uani 1 1 d . U . . .
H24C H 1.0789 0.7188 0.3474 0.086 Uiso 1 1 calc R U . . .
C25C C 1.0826(8) 0.6984(7) 0.3054(7) 0.065(5) Uani 1 1 d . U . . .
H25C H 1.1123 0.7055 0.3033 0.078 Uiso 1 1 calc R U . . .
C26C C 1.0587(8) 0.6761(8) 0.2789(8) 0.070(5) Uani 1 1 d . U . . .
H26C H 1.0739 0.6669 0.2602 0.084 Uiso 1 1 calc R U . . .
C27C C 1.0146(8) 0.6689(6) 0.2815(7) 0.060(5) Uani 1 1 d . U . . .
H27C H 0.9997 0.6543 0.2647 0.072 Uiso 1 1 calc R U . . .
C28C C 0.9909(8) 0.6830(7) 0.3090(6) 0.058(5) Uani 1 1 d . U . . .
C29C C 0.9457(8) 0.6738(6) 0.3109(6) 0.051(5) Uani 1 1 d . U . . .
C30C C 0.9236(8) 0.6881(7) 0.3407(6) 0.056(5) Uani 1 1 d . U . . .
C31C C 0.8776(7) 0.6820(7) 0.3417(7) 0.059(5) Uani 1 1 d . U . . .
C32C C 0.8575(9) 0.6887(7) 0.3759(8) 0.065(5) Uani 1 1 d . U . . .
C33C C 0.8137(9) 0.6785(10) 0.3796(8) 0.082(8) Uani 1 1 d . U . . .
H33C H 0.7970 0.6676 0.3612 0.099 Uiso 1 1 calc R U . . .
C34C C 0.7949(14) 0.6847(12) 0.4117(10) 0.111(13) Uani 1 1 d . U . . .
H34C H 0.7664 0.6763 0.4162 0.133 Uiso 1 1 calc R U . . .
C35C C 0.8201(13) 0.7038(14) 0.4359(9) 0.112(13) Uani 1 1 d . U . . .
H35C H 0.8063 0.7106 0.4561 0.134 Uiso 1 1 calc R U . . .
C36C C 0.8618(10) 0.7134(9) 0.4334(7) 0.079(7) Uani 1 1 d . U . . .
H36C H 0.8787 0.7237 0.4520 0.094 Uiso 1 1 calc R U . . .
C37C C 0.8802(9) 0.7068(8) 0.3996(7) 0.070(6) Uani 1 1 d . U . . .
C38C C 0.9264(8) 0.7164(6) 0.3964(5) 0.050(5) Uani 1 1 d . U . . .
C39C C 1.0147(9) 0.8170(8) 0.4475(5) 0.102(8) Uani 1 1 d G U . . .
C40C C 1.0382(7) 0.8156(8) 0.4172(8) 0.127(12) Uani 1 1 d G U . . .
C41C C 1.0070(10) 0.8145(7) 0.3889(5) 0.119(10) Uani 1 1 d G U . . .
C42C C 0.9643(8) 0.8153(6) 0.4018(7) 0.098(7) Uani 1 1 d DG U . . .
C43C C 0.9691(8) 0.8169(7) 0.4380(6) 0.105(9) Uani 1 1 d G U . . .
C44C C 1.038(2) 0.826(2) 0.4777(16) 0.23(4) Uani 1 1 d . U . . .
H44G H 1.0697 0.8225 0.4746 0.341 Uiso 1 1 calc R U . . .
H44H H 1.0324 0.8506 0.4837 0.341 Uiso 1 1 calc R U . . .
H44I H 1.0292 0.8099 0.4960 0.341 Uiso 1 1 calc R U . . .
C45C C 1.0874(16) 0.8134(17) 0.4119(17) 0.19(2) Uani 1 1 d . U . . .
H45G H 1.1037 0.8145 0.4341 0.292 Uiso 1 1 calc R U . . .
H45H H 1.0940 0.7908 0.4006 0.292 Uiso 1 1 calc R U . . .
H45I H 1.0961 0.8334 0.3977 0.292 Uiso 1 1 calc R U . . .
C46C C 1.013(2) 0.8081(9) 0.3473(11) 0.19(2) Uani 1 1 d . U . . .
H46G H 1.0438 0.8083 0.3425 0.282 Uiso 1 1 calc R U . . .
H46H H 0.9996 0.7850 0.3405 0.282 Uiso 1 1 calc R U . . .
H46I H 0.9974 0.8273 0.3343 0.282 Uiso 1 1 calc R U . . .
C47C C 0.9236(12) 0.8122(11) 0.3789(12) 0.143(15) Uani 1 1 d D U . . .
H47G H 0.8977 0.8134 0.3927 0.214 Uiso 1 1 calc R U . . .
H47H H 0.9226 0.8319 0.3624 0.214 Uiso 1 1 calc R U . . .
H47I H 0.9238 0.7893 0.3667 0.214 Uiso 1 1 calc R U . . .
C48C C 0.9247(17) 0.821(2) 0.4543(15) 0.22(4) Uani 1 1 d . U . . .
H48G H 0.9008 0.8190 0.4367 0.323 Uiso 1 1 calc R U . . .
H48H H 0.9216 0.8031 0.4719 0.323 Uiso 1 1 calc R U . . .
H48I H 0.9234 0.8453 0.4648 0.323 Uiso 1 1 calc R U . . .
C49C C 0.8066(6) 0.6554(6) 0.2370(7) 0.106(9) Uani 1 1 d DG U . . .
C50C C 0.8138(6) 0.6911(5) 0.2486(6) 0.090(7) Uani 1 1 d DG U . . .
C51C C 0.8546(7) 0.7028(5) 0.2368(7) 0.099(8) Uani 1 1 d DG U . . .
C52C C 0.8727(6) 0.6745(6) 0.2179(6) 0.093(7) Uani 1 1 d DG U . . .
C53C C 0.8430(7) 0.6452(5) 0.2180(7) 0.108(8) Uani 1 1 d DG U . . .
C54C C 0.7647(10) 0.6341(10) 0.2410(11) 0.130(14) Uani 1 1 d D U . . .
H54G H 0.7679 0.6103 0.2310 0.195 Uiso 1 1 calc R U . . .
H54H H 0.7593 0.6316 0.2654 0.195 Uiso 1 1 calc R U . . .
H54I H 0.7399 0.6465 0.2293 0.195 Uiso 1 1 calc R U . . .
C55C C 0.7861(10) 0.7146(9) 0.2733(8) 0.106(10) Uani 1 1 d D U . . .
H55G H 0.7998 0.7381 0.2762 0.158 Uiso 1 1 calc R U . . .
H55H H 0.7561 0.7174 0.2633 0.158 Uiso 1 1 calc R U . . .
H55I H 0.7852 0.7027 0.2955 0.158 Uiso 1 1 calc R U . . .
C56C C 0.8767(14) 0.7368(9) 0.2430(14) 0.161(18) Uani 1 1 d D U . . .
H56G H 0.9044 0.7371 0.2314 0.241 Uiso 1 1 calc R U . . .
H56H H 0.8578 0.7563 0.2342 0.241 Uiso 1 1 calc R U . . .
H56I H 0.8827 0.7400 0.2676 0.241 Uiso 1 1 calc R U . . .
C57C C 0.9182(7) 0.6737(9) 0.2042(8) 0.103(10) Uani 1 1 d D U . . .
H57G H 0.9319 0.6973 0.2071 0.155 Uiso 1 1 calc R U . . .
H57H H 0.9362 0.6558 0.2168 0.155 Uiso 1 1 calc R U . . .
H57I H 0.9161 0.6674 0.1799 0.155 Uiso 1 1 calc R U . . .
C58C C 0.8426(16) 0.6105(9) 0.1984(13) 0.157(17) Uani 1 1 d D U . . .
H58G H 0.8727 0.6039 0.1936 0.235 Uiso 1 1 calc R U . . .
H58H H 0.8251 0.6134 0.1768 0.235 Uiso 1 1 calc R U . . .
H58I H 0.8296 0.5917 0.2120 0.235 Uiso 1 1 calc R U . . .
Ir1D Ir 0.71198(4) 0.59806(3) 0.81850(3) 0.0692(3) Uani 1 1 d . . . . .
Ir2D Ir 0.85154(4) 0.44414(3) 0.93017(4) 0.0801(4) Uani 1 1 d D . . . .
C1D C 0.4498(5) 0.6242(7) 0.9063(5) 0.093(9) Uani 1 1 d G U . . .
C2D C 0.4454(6) 0.6417(7) 0.9373(5) 0.084(8) Uani 1 1 d G U . . .
H2D H 0.4685 0.6564 0.9465 0.101 Uiso 1 1 calc R U . . .
C3D C 0.4071(7) 0.6376(7) 0.9547(4) 0.132(17) Uani 1 1 d G U . . .
H3D H 0.4041 0.6495 0.9759 0.159 Uiso 1 1 calc R U . . .
C4D C 0.3733(5) 0.6160(6) 0.9412(5) 0.073(6) Uani 1 1 d G U . . .
C5D C 0.3778(6) 0.5986(6) 0.9103(5) 0.100(11) Uani 1 1 d G U . . .
H5D H 0.3547 0.5839 0.9010 0.120 Uiso 1 1 calc R U . . .
C6D C 0.4160(6) 0.6027(7) 0.8928(4) 0.085(8) Uani 1 1 d G U . . .
H6D H 0.4190 0.5908 0.8717 0.102 Uiso 1 1 calc R U . . .
C7D C 0.4901(11) 0.6257(10) 0.8898(10) 0.094(9) Uani 1 1 d . U . . .
C8D C 0.5246(11) 0.6239(9) 0.8777(10) 0.091(10) Uani 1 1 d . U . . .
N1D N 0.6508(5) 0.6064(5) 0.8389(4) 0.074(5) Uani 1 1 d G U . . .
C9D C 0.6152(6) 0.5868(4) 0.8255(4) 0.072(6) Uani 1 1 d G U . . .
H9D H 0.6193 0.5693 0.8083 0.087 Uiso 1 1 calc R U . . .
C10D C 0.5735(5) 0.5927(5) 0.8372(6) 0.099(10) Uani 1 1 d G U . . .
H10D H 0.5492 0.5793 0.8280 0.119 Uiso 1 1 calc R U . . .
C11D C 0.5675(5) 0.6182(6) 0.8623(6) 0.099(9) Uani 1 1 d G U . . .
C12D C 0.6031(6) 0.6378(5) 0.8757(5) 0.082(8) Uani 1 1 d G U . . .
H12D H 0.5989 0.6553 0.8929 0.098 Uiso 1 1 calc R U . . .
C13D C 0.6447(5) 0.6319(5) 0.8641(5) 0.095(10) Uani 1 1 d G U . . .
H13D H 0.6691 0.6454 0.8732 0.114 Uiso 1 1 calc R U . . .
C14D C 0.3363(11) 0.6065(13) 0.9625(7) 0.098(11) Uani 1 1 d . U . . .
C15D C 0.3033(13) 0.5965(17) 0.9762(13) 0.15(2) Uani 1 1 d . U . . .
N2D N 0.2013(8) 0.5714(6) 1.0380(5) 0.068(5) Uani 1 1 d . U . . .
C16D C 0.2093(9) 0.5536(8) 1.0101(8) 0.076(7) Uani 1 1 d . U . . .
H16D H 0.1916 0.5332 1.0048 0.091 Uiso 1 1 calc R U . . .
C17D C 0.2402(14) 0.5619(12) 0.9889(9) 0.109(11) Uani 1 1 d . U . . .
H17D H 0.2430 0.5503 0.9675 0.131 Uiso 1 1 calc R U . . .
C18D C 0.2697(10) 0.5906(12) 1.0012(12) 0.112(12) Uani 1 1 d . U . . .
C19D C 0.2603(11) 0.6064(12) 1.0314(10) 0.100(9) Uani 1 1 d . U . . .
H19D H 0.2771 0.6264 1.0394 0.120 Uiso 1 1 calc R U . . .
C20D C 0.2289(9) 0.5946(8) 1.0494(8) 0.072(6) Uani 1 1 d . U . . .
H20D H 0.2265 0.6036 1.0719 0.087 Uiso 1 1 calc R U . . .
O1D O 0.7003(7) 0.5441(6) 0.8266(5) 0.077(5) Uani 1 1 d . U . . .
O2D O 0.7333(7) 0.5940(5) 0.8696(6) 0.081(5) Uani 1 1 d . U . . .
O3D O 0.8292(7) 0.4950(6) 0.9390(6) 0.083(6) Uani 1 1 d . U . . .
O4D O 0.8029(5) 0.4411(6) 0.8925(4) 0.081(6) Uani 1 1 d D U . . .
C21D C 0.7551(9) 0.5330(7) 0.8728(7) 0.069(7) Uani 1 1 d . U . . .
C22D C 0.7558(8) 0.5686(6) 0.8827(6) 0.051(4) Uani 1 1 d . U . . .
C23D C 0.7866(9) 0.5796(8) 0.9126(8) 0.072(6) Uani 1 1 d . U . . .
C24D C 0.7903(10) 0.6147(7) 0.9218(7) 0.067(5) Uani 1 1 d . U . . .
H24D H 0.7714 0.6320 0.9111 0.080 Uiso 1 1 calc R U . . .
C25D C 0.8236(10) 0.6260(9) 0.9486(7) 0.078(7) Uani 1 1 d . U . . .
H25D H 0.8306 0.6505 0.9526 0.094 Uiso 1 1 calc R U . . .
C26D C 0.8425(12) 0.6007(10) 0.9662(10) 0.097(9) Uani 1 1 d . U . . .
H26D H 0.8590 0.6064 0.9867 0.117 Uiso 1 1 calc R U . . .
C27D C 0.8395(12) 0.5648(10) 0.9556(9) 0.094(9) Uani 1 1 d . U . . .
H27D H 0.8593 0.5479 0.9661 0.113 Uiso 1 1 calc R U . . .
C28D C 0.8096(10) 0.5530(8) 0.9313(7) 0.069(5) Uani 1 1 d . U . . .
C29D C 0.8073(10) 0.5172(8) 0.9191(8) 0.075(6) Uani 1 1 d . U . . .
C30D C 0.7783(7) 0.5064(6) 0.8910(7) 0.058(5) Uani 1 1 d . U . . .
C31D C 0.7771(11) 0.4709(7) 0.8804(6) 0.071(6) Uani 1 1 d . U . . .
C32D C 0.7438(10) 0.4590(7) 0.8535(7) 0.069(5) Uani 1 1 d . U . . .
C33D C 0.7415(15) 0.4237(8) 0.8462(11) 0.114(13) Uani 1 1 d . U . . .
H33D H 0.7623 0.4071 0.8559 0.137 Uiso 1 1 calc R U . . .
C34D C 0.7091(13) 0.4133(10) 0.8250(11) 0.112(11) Uani 1 1 d . U . . .
H34D H 0.7050 0.3885 0.8208 0.134 Uiso 1 1 calc R U . . .
C35D C 0.6788(12) 0.4393(10) 0.8075(9) 0.094(8) Uani 1 1 d . U . . .
H35D H 0.6557 0.4305 0.7926 0.113 Uiso 1 1 calc R U . . .
C36D C 0.6827(11) 0.4733(9) 0.8118(9) 0.084(6) Uani 1 1 d . U . . .
H36D H 0.6655 0.4902 0.7987 0.100 Uiso 1 1 calc R U . . .
C37D C 0.7146(9) 0.4837(6) 0.8375(7) 0.062(5) Uani 1 1 d . U . . .
C38D C 0.7223(8) 0.5228(7) 0.8465(7) 0.063(6) Uani 1 1 d . U . . .
C39D C 0.7244(7) 0.5918(5) 0.7663(5) 0.085(6) Uani 1 1 d G U . . .
C40D C 0.6978(5) 0.6222(6) 0.7718(6) 0.087(6) Uani 1 1 d DG U . . .
C41D C 0.7219(7) 0.6458(5) 0.7942(6) 0.089(6) Uani 1 1 d DG U . . .
C42D C 0.7634(6) 0.6299(6) 0.8026(5) 0.076(5) Uani 1 1 d G U . . .
C43D C 0.7650(6) 0.5965(5) 0.7854(6) 0.079(6) Uani 1 1 d G U . . .
C44D C 0.7117(16) 0.5590(12) 0.7434(12) 0.124(13) Uani 1 1 d . U . . .
H44J H 0.6819 0.5623 0.7331 0.186 Uiso 1 1 calc R U . . .
H44K H 0.7325 0.5567 0.7253 0.186 Uiso 1 1 calc R U . . .
H44L H 0.7126 0.5372 0.7574 0.186 Uiso 1 1 calc R U . . .
C45D C 0.6541(9) 0.6356(13) 0.7575(11) 0.121(11) Uani 1 1 d D U . . .
H45J H 0.6412 0.6180 0.7415 0.182 Uiso 1 1 calc R U . . .
H45K H 0.6583 0.6583 0.7456 0.182 Uiso 1 1 calc R U . . .
H45L H 0.6345 0.6393 0.7762 0.182 Uiso 1 1 calc R U . . .
C46D C 0.7072(15) 0.6837(7) 0.8006(10) 0.120(12) Uani 1 1 d D U . . .
H46J H 0.6797 0.6833 0.8126 0.180 Uiso 1 1 calc R U . . .
H46K H 0.7023 0.6961 0.7787 0.180 Uiso 1 1 calc R U . . .
H46L H 0.7299 0.6962 0.8146 0.180 Uiso 1 1 calc R U . . .
C47D C 0.7973(12) 0.6483(10) 0.8265(10) 0.096(9) Uani 1 1 d . U . . .
H47J H 0.7855 0.6713 0.8339 0.144 Uiso 1 1 calc R U . . .
H47K H 0.8040 0.6331 0.8464 0.144 Uiso 1 1 calc R U . . .
H47L H 0.8242 0.6525 0.8144 0.144 Uiso 1 1 calc R U . . .
C48D C 0.8054(11) 0.5715(10) 0.7892(9) 0.100(10) Uani 1 1 d . U . . .
H48J H 0.8000 0.5499 0.7753 0.150 Uiso 1 1 calc R U . . .
H48K H 0.8314 0.5839 0.7815 0.150 Uiso 1 1 calc R U . . .
H48L H 0.8105 0.5647 0.8133 0.150 Uiso 1 1 calc R U . . .
C49D C 0.8977(8) 0.4160(6) 0.9019(5) 0.109(8) Uani 1 1 d DG U . . .
C50D C 0.9142(8) 0.4512(5) 0.9074(5) 0.110(9) Uani 1 1 d DG U . . .
C51D C 0.9219(8) 0.4561(5) 0.9432(5) 0.098(7) Uani 1 1 d DG U . . .
C52D C 0.9101(8) 0.4241(5) 0.9598(4) 0.100(7) Uani 1 1 d DG U . . .
C53D C 0.8951(9) 0.3993(4) 0.9343(5) 0.102(8) Uani 1 1 d DG U . . .
C54D C 0.8843(16) 0.3993(11) 0.8677(7) 0.140(14) Uani 1 1 d D U . . .
H54J H 0.8893 0.4164 0.8493 0.210 Uiso 1 1 calc R U . . .
H54K H 0.9019 0.3777 0.8644 0.210 Uiso 1 1 calc R U . . .
H54L H 0.8531 0.3929 0.8672 0.210 Uiso 1 1 calc R U . . .
C55D C 0.9168(16) 0.4853(9) 0.8836(9) 0.145(16) Uani 1 1 d D U . . .
H55J H 0.9109 0.4783 0.8597 0.217 Uiso 1 1 calc R U . . .
H55K H 0.8949 0.5029 0.8900 0.217 Uiso 1 1 calc R U . . .
H55L H 0.9462 0.4959 0.8864 0.217 Uiso 1 1 calc R U . . .
C56D C 0.9346(14) 0.4883(7) 0.9617(9) 0.122(12) Uani 1 1 d D U . . .
H56J H 0.9373 0.4831 0.9862 0.183 Uiso 1 1 calc R U . . .
H56K H 0.9629 0.4968 0.9541 0.183 Uiso 1 1 calc R U . . .
H56L H 0.9123 0.5068 0.9573 0.183 Uiso 1 1 calc R U . . .
C57D C 0.9041(18) 0.4212(12) 0.9978(6) 0.148(16) Uani 1 1 d D U . . .
H57J H 0.9176 0.4419 1.0095 0.222 Uiso 1 1 calc R U . . .
H57K H 0.8727 0.4205 1.0019 0.222 Uiso 1 1 calc R U . . .
H57L H 0.9182 0.3992 1.0066 0.222 Uiso 1 1 calc R U . . .
C58D C 0.8803(14) 0.3607(7) 0.9379(11) 0.132(14) Uani 1 1 d D U . . .
H58J H 0.8809 0.3543 0.9622 0.197 Uiso 1 1 calc R U . . .
H58K H 0.8504 0.3580 0.9278 0.197 Uiso 1 1 calc R U . . .
H58L H 0.9002 0.3449 0.9261 0.197 Uiso 1 1 calc R U . . .
Ir1E Ir 0.56887(4) 0.70513(3) 0.20098(3) 0.0655(3) Uani 1 1 d . . . . .
Ir2E Ir 0.76448(4) 0.67361(5) 0.06976(3) 0.0908(5) Uani 1 1 d . . . . .
C1E C 0.3749(6) 0.5478(5) 0.1158(6) 0.096(8) Uani 1 1 d G U . . .
C2E C 0.3414(6) 0.5569(3) 0.0919(6) 0.088(8) Uani 1 1 d G U . . .
H2E H 0.3332 0.5812 0.0887 0.106 Uiso 1 1 calc R U . . .
C3E C 0.3199(5) 0.5303(4) 0.0727(4) 0.077(6) Uani 1 1 d G U . . .
H3E H 0.2969 0.5365 0.0564 0.092 Uiso 1 1 calc R U . . .
C4E C 0.3318(5) 0.4947(4) 0.0773(4) 0.057(5) Uani 1 1 d G U . . .
C5E C 0.3654(5) 0.4856(4) 0.1012(5) 0.074(6) Uani 1 1 d G U . . .
H5E H 0.3735 0.4613 0.1044 0.089 Uiso 1 1 calc R U . . .
C6E C 0.3869(6) 0.5122(5) 0.1205(5) 0.109(11) Uani 1 1 d G U . . .
H6E H 0.4098 0.5060 0.1368 0.130 Uiso 1 1 calc R U . . .
C7E C 0.3987(11) 0.5738(10) 0.1347(7) 0.088(9) Uani 1 1 d . U . . .
C8E C 0.4232(12) 0.5953(12) 0.1480(10) 0.099(11) Uani 1 1 d . U . . .
N1E N 0.5177(5) 0.6700(4) 0.1862(4) 0.076(5) Uani 1 1 d G U . . .
C9E C 0.4875(6) 0.6801(5) 0.1601(5) 0.095(8) Uani 1 1 d G U . . .
H9E H 0.4886 0.7034 0.1505 0.114 Uiso 1 1 calc R U . . .
C10E C 0.4556(6) 0.6560(7) 0.1479(5) 0.121(13) Uani 1 1 d G U . . .
H10E H 0.4349 0.6628 0.1301 0.146 Uiso 1 1 calc R U . . .
C11E C 0.4539(6) 0.6219(6) 0.1619(6) 0.099(8) Uani 1 1 d G U . . .
C12E C 0.4841(7) 0.6118(4) 0.1880(6) 0.095(8) Uani 1 1 d G U . . .
H12E H 0.4829 0.5885 0.1976 0.115 Uiso 1 1 calc R U . . .
C13E C 0.5160(6) 0.6359(5) 0.2001(4) 0.078(6) Uani 1 1 d G U . . .
H13E H 0.5366 0.6291 0.2180 0.094 Uiso 1 1 calc R U . . .
C14E C 0.3116(10) 0.4683(9) 0.0569(8) 0.080(8) Uani 1 1 d . U . . .
C15E C 0.2956(10) 0.4425(8) 0.0366(8) 0.077(8) Uani 1 1 d . U . . .
N2E N 0.2535(7) 0.3650(7) -0.0300(6) 0.069(5) Uani 1 1 d . U . . .
C16E C 0.2791(14) 0.3552(11) -0.0063(8) 0.101(10) Uani 1 1 d . U . . .
H16E H 0.2894 0.3313 -0.0046 0.122 Uiso 1 1 calc R U . . .
C17E C 0.2929(9) 0.3825(9) 0.0191(7) 0.075(6) Uani 1 1 d . U . . .
H17E H 0.3117 0.3760 0.0382 0.090 Uiso 1 1 calc R U . . .
C18E C 0.2790(10) 0.4171(10) 0.0158(8) 0.082(7) Uani 1 1 d . U . . .
C19E C 0.2487(11) 0.4299(10) -0.0128(9) 0.089(7) Uani 1 1 d . U . . .
H19E H 0.2388 0.4538 -0.0160 0.107 Uiso 1 1 calc R U . . .
C20E C 0.2364(11) 0.3985(10) -0.0360(8) 0.086(7) Uani 1 1 d . U . . .
H20E H 0.2163 0.4022 -0.0550 0.103 Uiso 1 1 calc R U . . .
O1E O 0.5693(7) 0.7142(6) 0.1488(5) 0.084(6) Uani 1 1 d . U . . .
O2E O 0.6085(6) 0.6631(6) 0.1903(4) 0.070(5) Uani 1 1 d . U . . .
O3E O 0.7342(7) 0.6371(6) 0.1009(5) 0.084(6) Uani 1 1 d . U . . .
O4E O 0.7015(7) 0.6908(7) 0.0589(5) 0.088(6) Uani 1 1 d . U . . .
C21E C 0.6351(8) 0.6794(7) 0.1368(6) 0.061(5) Uani 1 1 d . U . . .
C22E C 0.6343(10) 0.6568(9) 0.1691(6) 0.075(7) Uani 1 1 d . U . . .
C23E C 0.6624(9) 0.6258(7) 0.1686(7) 0.065(5) Uani 1 1 d . U . . .
C24E C 0.6580(8) 0.6023(9) 0.1981(7) 0.074(7) Uani 1 1 d . U . . .
H24E H 0.6372 0.6079 0.2145 0.089 Uiso 1 1 calc R U . . .
C25E C 0.6837(12) 0.5723(9) 0.2023(9) 0.088(8) Uani 1 1 d . U . . .
H25E H 0.6795 0.5563 0.2207 0.106 Uiso 1 1 calc R U . . .
C26E C 0.7160(11) 0.5654(9) 0.1792(10) 0.087(8) Uani 1 1 d . U . . .
H26E H 0.7350 0.5454 0.1823 0.104 Uiso 1 1 calc R U . . .
C27E C 0.7199(8) 0.5880(9) 0.1517(8) 0.074(6) Uani 1 1 d . U . . .
H27E H 0.7410 0.5824 0.1355 0.089 Uiso 1 1 calc R U . . .
C28E C 0.6946(9) 0.6184(8) 0.1465(6) 0.065(5) Uani 1 1 d . U . . .
C29E C 0.6993(10) 0.6453(9) 0.1183(9) 0.095(9) Uani 1 1 d D U . . .
C30E C 0.6671(9) 0.6718(7) 0.1134(7) 0.067(6) Uani 1 1 d D U . . .
C31E C 0.6724(9) 0.6933(7) 0.0838(6) 0.061(5) Uani 1 1 d . U . . .
C32E C 0.6373(10) 0.7202(8) 0.0755(7) 0.074(6) Uani 1 1 d . U . . .
C33E C 0.6374(14) 0.7401(10) 0.0448(7) 0.099(8) Uani 1 1 d . U . . .
H33E H 0.6602 0.7381 0.0293 0.119 Uiso 1 1 calc R U . . .
C34E C 0.5986(15) 0.7649(10) 0.0385(9) 0.103(9) Uani 1 1 d . U . . .
H34E H 0.5959 0.7782 0.0179 0.124 Uiso 1 1 calc R U . . .
C35E C 0.5698(14) 0.7682(11) 0.0603(9) 0.104(9) Uani 1 1 d . U . . .
H35E H 0.5448 0.7828 0.0547 0.125 Uiso 1 1 calc R U . . .
C36E C 0.5725(11) 0.7521(10) 0.0914(9) 0.091(8) Uani 1 1 d . U . . .
H36E H 0.5527 0.7582 0.1084 0.109 Uiso 1 1 calc R U . . .
C37E C 0.6066(9) 0.7248(8) 0.0983(7) 0.072(5) Uani 1 1 d . U . . .
C38E C 0.6041(8) 0.7059(8) 0.1304(6) 0.065(6) Uani 1 1 d . U . . .
C39E C 0.5435(5) 0.7549(5) 0.2206(5) 0.080(6) Uani 1 1 d DG U . . .
C40E C 0.5887(6) 0.7577(6) 0.2140(6) 0.097(9) Uani 1 1 d DG U . . .
C41E C 0.6121(4) 0.7321(6) 0.2346(6) 0.094(9) Uani 1 1 d DG U . . .
C42E C 0.5814(5) 0.7135(5) 0.2540(5) 0.080(7) Uani 1 1 d DG U . . .
C43E C 0.5389(4) 0.7276(5) 0.2453(5) 0.069(5) Uani 1 1 d DG U . . .
C44E C 0.5057(8) 0.7772(7) 0.2049(8) 0.089(8) Uani 1 1 d D U . . .
H44M H 0.4780 0.7694 0.2142 0.134 Uiso 1 1 calc R U . . .
H44N H 0.5107 0.8025 0.2105 0.134 Uiso 1 1 calc R U . . .
H44O H 0.5040 0.7741 0.1801 0.134 Uiso 1 1 calc R U . . .
C45E C 0.6135(12) 0.7827(11) 0.1889(9) 0.142(18) Uani 1 1 d D U . . .
H45M H 0.6451 0.7775 0.1908 0.212 Uiso 1 1 calc R U . . .
H45N H 0.6023 0.7784 0.1653 0.212 Uiso 1 1 calc R U . . .
H45O H 0.6086 0.8078 0.1949 0.212 Uiso 1 1 calc R U . . .
C46E C 0.6595(7) 0.7298(11) 0.2402(10) 0.120(13) Uani 1 1 d D U . . .
H46M H 0.6737 0.7450 0.2236 0.180 Uiso 1 1 calc R U . . .
H46N H 0.6681 0.7378 0.2634 0.180 Uiso 1 1 calc R U . . .
H46O H 0.6689 0.7049 0.2373 0.180 Uiso 1 1 calc R U . . .
C47E C 0.5911(12) 0.6846(8) 0.2803(8) 0.109(11) Uani 1 1 d D U . . .
H47M H 0.5636 0.6765 0.2896 0.163 Uiso 1 1 calc R U . . .
H47N H 0.6054 0.6644 0.2694 0.163 Uiso 1 1 calc R U . . .
H47O H 0.6107 0.6941 0.2987 0.163 Uiso 1 1 calc R U . . .
C48E C 0.4933(8) 0.7147(9) 0.2540(11) 0.112(13) Uani 1 1 d D U . . .
H48M H 0.4711 0.7309 0.2438 0.168 Uiso 1 1 calc R U . . .
H48N H 0.4884 0.6905 0.2449 0.168 Uiso 1 1 calc R U . . .
H48O H 0.4912 0.7144 0.2789 0.168 Uiso 1 1 calc R U . . .
C49E C 0.8065(9) 0.7117(7) 0.0525(4) 0.127(10) Uani 1 1 d DG U . . .
C50E C 0.7902(9) 0.7243(6) 0.0836(6) 0.128(10) Uani 1 1 d DG U . . .
C51E C 0.8039(9) 0.7001(8) 0.1100(4) 0.124(12) Uani 1 1 d DG U . . .
C52E C 0.8287(9) 0.6725(8) 0.0952(5) 0.138(15) Uani 1 1 d DG U . . .
C53E C 0.8303(8) 0.6796(8) 0.0597(5) 0.118(9) Uani 1 1 d DG U . . .
C54E C 0.8048(18) 0.7300(15) 0.0177(9) 0.25(3) Uani 1 1 d D U . . .
H54M H 0.8188 0.7147 0.0011 0.375 Uiso 1 1 calc R U . . .
H54N H 0.7741 0.7343 0.0100 0.375 Uiso 1 1 calc R U . . .
H54O H 0.8205 0.7529 0.0195 0.375 Uiso 1 1 calc R U . . .
C55E C 0.7605(17) 0.7577(10) 0.0910(14) 0.21(2) Uani 1 1 d D U . . .
H55M H 0.7545 0.7711 0.0698 0.311 Uiso 1 1 calc R U . . .
H55N H 0.7327 0.7495 0.0998 0.311 Uiso 1 1 calc R U . . .
H55O H 0.7758 0.7731 0.1080 0.311 Uiso 1 1 calc R U . . .
C56E C 0.7965(13) 0.7008(10) 0.1463(6) 0.134(15) Uani 1 1 d D U . . .
H56M H 0.8106 0.6799 0.1574 0.201 Uiso 1 1 calc R U . . .
H56N H 0.8091 0.7227 0.1564 0.201 Uiso 1 1 calc R U . . .
H56O H 0.7648 0.7002 0.1495 0.201 Uiso 1 1 calc R U . . .
C57E C 0.8498(15) 0.6410(9) 0.1134(10) 0.147(15) Uani 1 1 d D U . . .
H57M H 0.8440 0.6421 0.1377 0.220 Uiso 1 1 calc R U . . .
H57N H 0.8375 0.6188 0.1036 0.220 Uiso 1 1 calc R U . . .
H57O H 0.8816 0.6415 0.1107 0.220 Uiso 1 1 calc R U . . .
C58E C 0.8536(16) 0.6604(14) 0.0317(9) 0.22(2) Uani 1 1 d D U . . .
H58M H 0.8475 0.6728 0.0099 0.327 Uiso 1 1 calc R U . . .
H58N H 0.8853 0.6603 0.0372 0.327 Uiso 1 1 calc R U . . .
H58O H 0.8429 0.6357 0.0298 0.327 Uiso 1 1 calc R U . . .
Ir1F Ir 0.36308(4) 0.64854(4) 0.77292(4) 0.0856(4) Uani 1 1 d . . . . .
Ir2F Ir 0.48818(5) 0.77757(4) 0.91920(3) 0.0805(4) Uani 1 1 d . . . . .
C1F C 0.3989(8) 0.4389(5) 0.8790(5) 0.082(7) Uani 1 1 d G U . . .
C2F C 0.3715(6) 0.4306(6) 0.9051(5) 0.092(8) Uani 1 1 d G U . . .
H2F H 0.3456 0.4441 0.9079 0.110 Uiso 1 1 calc R U . . .
C3F C 0.3820(8) 0.4024(6) 0.9272(5) 0.091(7) Uani 1 1 d G U . . .
H3F H 0.3633 0.3966 0.9450 0.109 Uiso 1 1 calc R U . . .
C4F C 0.4200(8) 0.3825(5) 0.9231(5) 0.100(9) Uani 1 1 d G U . . .
C5F C 0.4474(7) 0.3909(5) 0.8970(6) 0.097(8) Uani 1 1 d G U . . .
H5F H 0.4733 0.3773 0.8942 0.117 Uiso 1 1 calc R U . . .
C6F C 0.4368(7) 0.4191(5) 0.8749(5) 0.097(9) Uani 1 1 d G U . . .
H6F H 0.4556 0.4248 0.8571 0.116 Uiso 1 1 calc R U . . .
C7F C 0.3917(11) 0.4726(7) 0.8595(8) 0.083(7) Uani 1 1 d D U . . .
C8F C 0.3859(11) 0.4985(6) 0.8448(9) 0.088(9) Uani 1 1 d D U . . .
N1F N 0.3711(7) 0.5968(4) 0.7949(5) 0.089(6) Uani 1 1 d G U . . .
C9F C 0.3383(6) 0.5833(5) 0.8146(6) 0.084(7) Uani 1 1 d G U . . .
H9F H 0.3124 0.5969 0.8175 0.100 Uiso 1 1 calc R U . . .
C10F C 0.3434(7) 0.5500(5) 0.8301(5) 0.093(8) Uani 1 1 d G U . . .
H10F H 0.3209 0.5408 0.8436 0.111 Uiso 1 1 calc R U . . .
C11F C 0.3813(8) 0.5302(4) 0.8259(5) 0.090(8) Uani 1 1 d DG U . . .
C12F C 0.4141(6) 0.5436(5) 0.8062(6) 0.088(7) Uani 1 1 d G U . . .
H12F H 0.4400 0.5301 0.8033 0.106 Uiso 1 1 calc R U . . .
C13F C 0.4090(6) 0.5769(5) 0.7907(5) 0.090(8) Uani 1 1 d G U . . .
H13F H 0.4314 0.5861 0.7772 0.108 Uiso 1 1 calc R U . . .
C14F C 0.4353(13) 0.3547(8) 0.9482(11) 0.095(9) Uani 1 1 d . U . . .
C15F C 0.4492(18) 0.3340(11) 0.9722(11) 0.121(14) Uani 1 1 d . U . . .
N2F N 0.4896(7) 0.2620(5) 1.0448(5) 0.089(7) Uani 1 1 d G U . . .
C16F C 0.5127(7) 0.2674(6) 1.0157(6) 0.094(9) Uani 1 1 d G U . . .
H16F H 0.5400 0.2556 1.0132 0.113 Uiso 1 1 calc R U . . .
C17F C 0.4960(9) 0.2901(6) 0.9900(5) 0.116(12) Uani 1 1 d G U . . .
H17F H 0.5118 0.2938 0.9701 0.140 Uiso 1 1 calc R U . . .
C18F C 0.4561(9) 0.3074(6) 0.9936(5) 0.099(8) Uani 1 1 d G U . . .
C19F C 0.4329(6) 0.3019(6) 1.0228(7) 0.116(12) Uani 1 1 d G U . . .
H19F H 0.4057 0.3137 1.0252 0.139 Uiso 1 1 calc R U . . .
C20F C 0.4497(7) 0.2792(6) 1.0484(5) 0.088(7) Uani 1 1 d G U . . .
H20F H 0.4338 0.2755 1.0683 0.105 Uiso 1 1 calc R U . . .
O1F O 0.3505(8) 0.6621(7) 0.8237(7) 0.101(7) Uani 1 1 d . U . . .
O2F O 0.4280(6) 0.6543(6) 0.7914(5) 0.076(5) Uani 1 1 d . U . . .
O3F O 0.5079(7) 0.7397(7) 0.8853(6) 0.088(6) Uani 1 1 d . U . . .
O4F O 0.4323(9) 0.7449(6) 0.9178(7) 0.101(7) Uani 1 1 d . U . . .
C21F C 0.4206(8) 0.6891(9) 0.8432(6) 0.067(6) Uani 1 1 d . U . . .
C22F C 0.4436(8) 0.6741(6) 0.8137(7) 0.054(4) Uani 1 1 d . U . . .
C23F C 0.4906(8) 0.6869(8) 0.8128(6) 0.063(5) Uani 1 1 d . U . . .
C24F C 0.5139(8) 0.6722(8) 0.7840(8) 0.074(7) Uani 1 1 d . U . . .
H24F H 0.4984 0.6577 0.7674 0.089 Uiso 1 1 calc R U . . .
C25F C 0.5556(9) 0.6789(8) 0.7810(9) 0.080(8) Uani 1 1 d . U . . .
H25F H 0.5718 0.6669 0.7643 0.096 Uiso 1 1 calc R U . . .
C26F C 0.5777(8) 0.7065(7) 0.8049(8) 0.066(6) Uani 1 1 d . U . . .
H26F H 0.6064 0.7153 0.8015 0.079 Uiso 1 1 calc R U . . .
C27F C 0.5540(10) 0.7179(9) 0.8314(8) 0.079(8) Uani 1 1 d . U . . .
H27F H 0.5675 0.7335 0.8479 0.095 Uiso 1 1 calc R U . . .
C28F C 0.5114(8) 0.7074(8) 0.8348(7) 0.063(5) Uani 1 1 d . U . . .
C29F C 0.4865(8) 0.7207(7) 0.8610(6) 0.060(5) Uani 1 1 d . U . . .
C30F C 0.4443(11) 0.7109(8) 0.8666(8) 0.076(8) Uani 1 1 d . U . . .
C31F C 0.4215(11) 0.7235(9) 0.8959(8) 0.080(7) Uani 1 1 d . U . . .
C32F C 0.3743(11) 0.7115(8) 0.8984(9) 0.082(7) Uani 1 1 d . U . . .
C33F C 0.3550(11) 0.7203(12) 0.9316(8) 0.096(9) Uani 1 1 d . U . . .
H33F H 0.3705 0.7348 0.9481 0.115 Uiso 1 1 calc R U . . .
C34F C 0.3156(15) 0.7072(16) 0.9374(11) 0.134(15) Uani 1 1 d . U . . .
H34F H 0.3020 0.7129 0.9580 0.161 Uiso 1 1 calc R U . . .
C35F C 0.2927(15) 0.6834(11) 0.9113(12) 0.118(12) Uani 1 1 d . U . . .
H35F H 0.2651 0.6734 0.9161 0.142 Uiso 1 1 calc R U . . .
C36F C 0.3110(10) 0.6753(12) 0.8795(9) 0.099(9) Uani 1 1 d . U . . .
H36F H 0.2955 0.6623 0.8619 0.118 Uiso 1 1 calc R U . . .
C37F C 0.3546(10) 0.6886(8) 0.8764(9) 0.079(7) Uani 1 1 d . U . . .
C38F C 0.3747(8) 0.6799(9) 0.8444(8) 0.074(7) Uani 1 1 d . U . . .
C39F C 0.3322(8) 0.6338(5) 0.7252(7) 0.109(8) Uani 1 1 d DG U . . .
C40F C 0.3691(7) 0.6560(7) 0.7201(7) 0.118(9) Uani 1 1 d DG U . . .
C41F C 0.3607(8) 0.6901(6) 0.7343(8) 0.134(12) Uani 1 1 d DG U . . .
C42F C 0.3186(7) 0.6890(6) 0.7482(8) 0.123(10) Uani 1 1 d DG U . . .
C43F C 0.3010(7) 0.6542(6) 0.7426(8) 0.120(10) Uani 1 1 d DG U . . .
C44F C 0.3226(14) 0.5990(12) 0.7059(18) 0.22(3) Uani 1 1 d D U . . .
H44P H 0.2955 0.5884 0.7138 0.326 Uiso 1 1 calc R U . . .
H44Q H 0.3191 0.6039 0.6814 0.326 Uiso 1 1 calc R U . . .
H44R H 0.3470 0.5823 0.7103 0.326 Uiso 1 1 calc R U . . .
C45F C 0.4127(10) 0.6501(11) 0.7011(12) 0.138(14) Uani 1 1 d D U . . .
H45P H 0.4307 0.6718 0.7029 0.207 Uiso 1 1 calc R U . . .
H45Q H 0.4290 0.6300 0.7114 0.207 Uiso 1 1 calc R U . . .
H45R H 0.4054 0.6450 0.6769 0.207 Uiso 1 1 calc R U . . .
C46F C 0.3902(10) 0.7205(7) 0.7371(15) 0.16(2) Uani 1 1 d D U . . .
H46P H 0.4172 0.7150 0.7255 0.241 Uiso 1 1 calc R U . . .
H46Q H 0.3759 0.7414 0.7262 0.241 Uiso 1 1 calc R U . . .
H46R H 0.3975 0.7256 0.7612 0.241 Uiso 1 1 calc R U . . .
C47F C 0.2971(10) 0.7182(9) 0.7680(13) 0.17(2) Uani 1 1 d D U . . .
H47P H 0.3156 0.7397 0.7683 0.258 Uiso 1 1 calc R U . . .
H47Q H 0.2682 0.7238 0.7571 0.258 Uiso 1 1 calc R U . . .
H47R H 0.2936 0.7102 0.7915 0.258 Uiso 1 1 calc R U . . .
C48F C 0.2574(9) 0.6376(11) 0.7515(11) 0.135(15) Uani 1 1 d D U . . .
H48P H 0.2563 0.6127 0.7437 0.203 Uiso 1 1 calc R U . . .
H48Q H 0.2548 0.6383 0.7763 0.203 Uiso 1 1 calc R U . . .
H48R H 0.2331 0.6510 0.7402 0.203 Uiso 1 1 calc R U . . .
C49F C 0.5251(8) 0.8266(8) 0.9060(7) 0.130(11) Uani 1 1 d DG U . . .
C50F C 0.5130(12) 0.8285(9) 0.9404(6) 0.187(18) Uani 1 1 d DG U . . .
C51F C 0.4667(12) 0.8243(8) 0.9407(7) 0.163(12) Uani 1 1 d DG U . . .
C52F C 0.4502(8) 0.8198(9) 0.9064(8) 0.171(13) Uani 1 1 d DG U . . .
C53F C 0.4863(9) 0.8212(7) 0.8849(5) 0.104(8) Uani 1 1 d DG U . . .
C54F C 0.5713(10) 0.8197(17) 0.8941(15) 0.31(4) Uani 1 1 d D U . . .
H54P H 0.5705 0.8197 0.8691 0.463 Uiso 1 1 calc R U . . .
H54Q H 0.5911 0.8386 0.9029 0.463 Uiso 1 1 calc R U . . .
H54R H 0.5817 0.7965 0.9027 0.463 Uiso 1 1 calc R U . . .
C55F C 0.542(2) 0.8339(19) 0.9747(10) 0.32(3) Uani 1 1 d D U . . .
H55P H 0.5227 0.8340 0.9941 0.478 Uiso 1 1 calc R U . . .
H55Q H 0.5632 0.8144 0.9774 0.478 Uiso 1 1 calc R U . . .
H55R H 0.5574 0.8568 0.9739 0.478 Uiso 1 1 calc R U . . .
C56F C 0.438(2) 0.832(2) 0.9686(13) 0.40(5) Uani 1 1 d D U . . .
H56P H 0.4079 0.8262 0.9613 0.601 Uiso 1 1 calc R U . . .
H56Q H 0.4474 0.8167 0.9883 0.601 Uiso 1 1 calc R U . . .
H56R H 0.4409 0.8569 0.9749 0.601 Uiso 1 1 calc R U . . .
C57F C 0.4033(10) 0.813(2) 0.8939(16) 0.44(7) Uani 1 1 d D U . . .
H57P H 0.4017 0.8109 0.8689 0.661 Uiso 1 1 calc R U . . .
H57Q H 0.3931 0.7905 0.9039 0.661 Uiso 1 1 calc R U . . .
H57R H 0.3847 0.8327 0.9008 0.661 Uiso 1 1 calc R U . . .
C58F C 0.4889(15) 0.8194(14) 0.8464(6) 0.16(2) Uani 1 1 d D U . . .
H58P H 0.5197 0.8212 0.8405 0.244 Uiso 1 1 calc R U . . .
H58Q H 0.4766 0.7966 0.8380 0.244 Uiso 1 1 calc R U . . .
H58R H 0.4721 0.8392 0.8358 0.244 Uiso 1 1 calc R U . . .
S1T S 0.9634(4) 0.6254(3) 0.7794(3) 0.112(3) Uani 1 1 d D U . . .
O1T O 0.9527(9) 0.5932(6) 0.7566(6) 0.113(8) Uani 1 1 d D U . . .
O2T O 1.0022(7) 0.6457(6) 0.7727(7) 0.105(7) Uani 1 1 d D U . . .
O3T O 0.9514(10) 0.6208(8) 0.8153(5) 0.142(10) Uani 1 1 d D U . . .
C1T C 0.9236(8) 0.6540(7) 0.7656(7) 0.115(8) Uani 1 1 d D U . . .
F1T F 0.9288(9) 0.6667(8) 0.7318(5) 0.151(9) Uani 1 1 d D U . . .
F2T F 0.9246(9) 0.6868(6) 0.7833(6) 0.135(8) Uani 1 1 d D U . . .
F3T F 0.8840(7) 0.6434(8) 0.7689(8) 0.167(10) Uani 1 1 d D U . . .
S2T S 0.7471(5) 0.6980(4) 0.6889(4) 0.156(5) Uani 1 1 d D U . . .
O4T O 0.7082(9) 0.6867(11) 0.7084(9) 0.192(13) Uani 1 1 d D U . . .
O5T O 0.7574(10) 0.6801(9) 0.6579(7) 0.155(10) Uani 1 1 d D U . . .
O6T O 0.7590(14) 0.7369(7) 0.6911(11) 0.212(13) Uani 1 1 d D U . . .
C2T C 0.7886(9) 0.6847(8) 0.7161(8) 0.167(10) Uani 1 1 d D U . . .
F4T F 0.7868(11) 0.7024(9) 0.7478(7) 0.201(12) Uani 1 1 d D U . . .
F5T F 0.7826(10) 0.6491(7) 0.7264(7) 0.165(9) Uani 1 1 d D U . . .
F6T F 0.8264(9) 0.6853(10) 0.7042(9) 0.213(12) Uani 1 1 d D U . . .
S3T S 0.6698(5) 0.7191(4) 0.9320(5) 0.166(6) Uani 1 1 d D U . . .
O7T O 0.6568(12) 0.6806(7) 0.9361(9) 0.186(17) Uani 1 1 d D U . . .
O8T O 0.6512(12) 0.7386(14) 0.9027(10) 0.35(3) Uani 1 1 d D U . . .
O9T O 0.6819(15) 0.7386(10) 0.9645(8) 0.29(3) Uani 1 1 d D U . . .
C3T C 0.7221(9) 0.7165(7) 0.9198(8) 0.150(10) Uani 1 1 d D U . . .
F7T F 0.7248(11) 0.6932(9) 0.8919(9) 0.212(16) Uani 1 1 d D U . . .
F8T F 0.7514(9) 0.7000(9) 0.9434(9) 0.197(13) Uani 1 1 d D U . . .
F9T F 0.7404(10) 0.7467(7) 0.9156(10) 0.193(14) Uani 1 1 d D U . . .
S4T S -0.0407(4) 0.7730(4) 0.5783(4) 0.081(4) Uani 0.5 1 d D U P . .
O10T O -0.0889(7) 0.7720(10) 0.5870(10) 0.106(15) Uani 0.5 1 d D U P . .
O11T O -0.0299(16) 0.7797(13) 0.5434(7) 0.15(2) Uani 0.5 1 d D U P . .
O12T O -0.0119(11) 0.7513(11) 0.6013(11) 0.15(2) Uani 0.5 1 d D U P . .
C4T C -0.0261(9) 0.8137(8) 0.5946(9) 0.113(12) Uani 0.5 1 d D U P . .
F10T F -0.0299(13) 0.8151(13) 0.6302(9) 0.16(2) Uani 0.5 1 d D U P . .
F11T F 0.0194(9) 0.8203(8) 0.5931(13) 0.147(18) Uani 0.5 1 d D U P . .
F12T F -0.0411(14) 0.8415(8) 0.5789(13) 0.17(2) Uani 0.5 1 d D U P . .
S5T S 0.2815(4) 0.6997(4) 0.1954(4) 0.134(4) Uani 1 1 d D U . . .
O13T O 0.2674(11) 0.7365(6) 0.1825(9) 0.172(14) Uani 1 1 d D U . . .
O14T O 0.3022(13) 0.6953(12) 0.2292(6) 0.27(2) Uani 1 1 d D U . . .
O15T O 0.2534(9) 0.6704(7) 0.1815(10) 0.172(14) Uani 1 1 d D U . . .
C5T C 0.3260(9) 0.6926(8) 0.1721(8) 0.143(11) Uani 1 1 d D U . . .
F13T F 0.3185(13) 0.7008(13) 0.1371(7) 0.28(2) Uani 1 1 d D U . . .
F14T F 0.3612(10) 0.7169(9) 0.1779(11) 0.245(19) Uani 1 1 d D U . . .
F15T F 0.3470(8) 0.6635(7) 0.1783(11) 0.205(16) Uani 1 1 d D U . . .
S6T S 0.8222(4) 0.3034(4) 0.5951(4) 0.150(4) Uani 1 1 d D U . . .
O16T O 0.8507(10) 0.2705(7) 0.5979(10) 0.169(10) Uani 1 1 d D U . . .
O17T O 0.8365(9) 0.3325(6) 0.5736(7) 0.129(9) Uani 1 1 d D U . . .
O18T O 0.7925(11) 0.3118(10) 0.6231(8) 0.173(11) Uani 1 1 d D U . . .
C6T C 0.7810(9) 0.2876(7) 0.5683(7) 0.159(8) Uani 1 1 d D U . . .
F16T F 0.7453(9) 0.3113(8) 0.5678(10) 0.189(11) Uani 1 1 d D U . . .
F17T F 0.7630(10) 0.2559(7) 0.5816(9) 0.179(11) Uani 1 1 d D U . . .
F18T F 0.7959(11) 0.2780(9) 0.5401(7) 0.189(11) Uani 1 1 d D U . . .
S7T S 0.6961(9) 0.6050(7) 0.3151(7) 0.159(8) Uani 0.5 1 d D U P . .
O19T O 0.7214(17) 0.6379(9) 0.3101(13) 0.152(13) Uani 0.5 1 d D U P . .
O20T O 0.6631(14) 0.5998(16) 0.2872(10) 0.152(14) Uani 0.5 1 d D U P . .
O21T O 0.7267(14) 0.5748(10) 0.3164(13) 0.135(13) Uani 0.5 1 d D U P . .
C7T C 0.6731(11) 0.6104(9) 0.3500(7) 0.158(10) Uani 0.5 1 d D U P . .
F19T F 0.6461(13) 0.6405(11) 0.3496(11) 0.133(12) Uani 0.5 1 d D U P . .
F20T F 0.7077(15) 0.6164(16) 0.3740(11) 0.183(15) Uani 0.5 1 d D U P . .
F21T F 0.6486(17) 0.5812(11) 0.3599(12) 0.158(14) Uani 0.5 1 d D U P . .
S8T S 0.5875(15) 0.3565(12) 0.7388(12) 0.29(2) Uani 0.5 1 d D U P . .
O22T O 0.616(3) 0.3324(19) 0.721(2) 0.27(2) Uani 0.5 1 d D U P . .
O23T O 0.551(2) 0.336(2) 0.751(2) 0.29(2) Uani 0.5 1 d D U P . .
O24T O 0.612(3) 0.371(2) 0.7686(16) 0.28(2) Uani 0.5 1 d D U P . .
C8T C 0.5669(18) 0.3883(14) 0.7170(14) 0.29(2) Uani 0.5 1 d D U P . .
F22T F 0.578(3) 0.4192(15) 0.736(2) 0.30(2) Uani 0.5 1 d D U P . .
F23T F 0.5216(17) 0.383(2) 0.715(2) 0.29(2) Uani 0.5 1 d D U P . .
F24T F 0.585(3) 0.389(2) 0.6852(15) 0.30(2) Uani 0.5 1 d D U P . .
S9T S 0.0143(5) 0.5851(4) 0.2179(4) 0.077(4) Uani 0.5 1 d D U P . .
O25T O -0.013(2) 0.5850(16) 0.2492(13) 0.17(2) Uani 0.5 1 d D U P . .
O26T O 0.0350(18) 0.6184(9) 0.2097(15) 0.130(17) Uani 0.5 1 d D U P . .
O27T O 0.0410(16) 0.5521(10) 0.2144(17) 0.147(19) Uani 0.5 1 d D U P . .
C9T C 0.984(2) 0.5760(19) 0.1763(16) 0.21(3) Uani 0.5 1 d D U P . .
F25T F 1.012(2) 0.574(2) 0.149(2) 0.25(3) Uani 0.5 1 d D U P . .
F26T F 0.950(2) 0.597(2) 0.161(2) 0.23(3) Uani 0.5 1 d D U P . .
F27T F 0.965(3) 0.5467(19) 0.181(2) 0.22(3) Uani 0.5 1 d D U P . .


_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
Ir1A O1A 2.04(2) . ?
Ir1A C40A 2.07(2) . ?
Ir1A N1A 2.073(12) . ?
Ir1A C41A 2.11(2) . ?
Ir1A C39A 2.14(2) . ?
Ir1A O2A 2.17(2) . ?
Ir1A C42A 2.21(2) . ?
Ir1A C43A 2.23(2) . ?
Ir2A O3A 2.01(3) . ?
Ir2A N2A 2.09(2) 3_566 ?
Ir2A C50A 2.11(2) . ?
Ir2A C51A 2.12(2) . ?
Ir2A O4A 2.13(2) . ?
Ir2A C49A 2.136(16) . ?
Ir2A C52A 2.15(2) . ?
Ir2A C53A 2.16(2) . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C1A C7A 1.52(3) . ?
C2A C3A 1.3900 . ?
C3A C4A 1.3900 . ?
C4A C5A 1.3900 . ?
C4A C14A 1.44(3) . ?
C5A C6A 1.3900 . ?
C7A C8A 1.15(5) . ?
C8A C11A 1.45(4) . ?
N1A C9A 1.3900 . ?
N1A C13A 1.3900 . ?
C9A C10A 1.3900 . ?
C10A C11A 1.3900 . ?
C11A C12A 1.3900 . ?
C12A C13A 1.3900 . ?
C14A C15A 1.20(4) . ?
C15A C18A 1.46(4) . ?
N2A C20A 1.31(4) . ?
N2A C16A 1.34(4) . ?
N2A Ir2A 2.09(2) 3_566 ?
C16A C17A 1.41(3) . ?
C17A C18A 1.34(5) . ?
C18A C19A 1.34(5) . ?
C19A C20A 1.46(4) . ?
O1A C38A 1.27(3) . ?
O2A C22A 1.32(3) . ?
O3A C29A 1.36(4) . ?
O4A C31A 1.31(4) . ?
C21A C22A 1.39(4) . ?
C21A C30A 1.42(4) . ?
C21A C38A 1.52(4) . ?
C22A C23A 1.32(4) . ?
C23A C24A 1.46(5) . ?
C23A C28A 1.47(4) . ?
C24A C25A 1.32(5) . ?
C25A C26A 1.52(6) . ?
C26A C27A 1.32(5) . ?
C27A C28A 1.38(4) . ?
C28A C29A 1.40(4) . ?
C29A C30A 1.405(19) . ?
C30A C31A 1.45(4) . ?
C31A C32A 1.43(4) . ?
C32A C37A 1.42(4) . ?
C32A C33A 1.48(4) . ?
C33A C34A 1.35(4) . ?
C34A C35A 1.34(5) . ?
C35A C36A 1.51(5) . ?
C36A C37A 1.42(4) . ?
C37A C38A 1.42(4) . ?
C39A C43A 1.4200 . ?
C39A C40A 1.4200 . ?
C39A C44A 1.62(6) . ?
C40A C41A 1.4200 . ?
C40A C45A 1.59(5) . ?
C41A C42A 1.4200 . ?
C41A C46A 1.522(17) . ?
C42A C43A 1.4200 . ?
C42A C47A 1.47(5) . ?
C43A C48A 1.43(5) . ?
C49A C50A 1.4200 . ?
C49A C53A 1.4200 . ?
C49A C54A 1.515(16) . ?
C50A C51A 1.4200 . ?
C50A C55A 1.50(4) . ?
C51A C52A 1.4200 . ?
C51A C56A 1.59(4) . ?
C52A C53A 1.4200 . ?
C52A C57A 1.47(4) . ?
C53A C58A 1.53(4) . ?
Ir1B O1B 2.021(19) . ?
Ir1B N1B 2.11(2) . ?
Ir1B O2B 2.12(2) . ?
Ir1B C42B 2.12(3) . ?
Ir1B C41B 2.13(2) . ?
Ir1B C43B 2.13(3) . ?
Ir1B C40B 2.15(2) . ?
Ir1B C39B 2.15(2) . ?
Ir2B O3B 2.025(19) . ?
Ir2B N2B 2.09(2) 3_566 ?
Ir2B C52B 2.114(18) . ?
Ir2B O4B 2.114(18) . ?
Ir2B C53B 2.14(2) . ?
Ir2B C51B 2.147(17) . ?
Ir2B C49B 2.194(19) . ?
Ir2B C50B 2.196(19) . ?
C1B C2B 1.38(5) . ?
C1B C7B 1.41(4) . ?
C1B C6B 1.44(5) . ?
C2B C3B 1.50(4) . ?
C3B C4B 1.31(5) . ?
C4B C5B 1.34(4) . ?
C4B C14B 1.54(4) . ?
C5B C6B 1.39(4) . ?
C7B C8B 1.10(4) . ?
C8B C11B 1.39(5) . ?
N1B C9B 1.29(4) . ?
N1B C13B 1.31(4) . ?
C9B C10B 1.24(5) . ?
C10B C11B 1.59(6) . ?
C11B C12B 1.50(5) . ?
C12B C13B 1.35(4) . ?
C14B C15B 1.09(4) . ?
C15B C18B 1.47(4) . ?
N2B C16B 1.39(4) . ?
N2B C20B 1.45(4) . ?
N2B Ir2B 2.09(2) 3_566 ?
C16B C17B 1.37(4) . ?
C17B C18B 1.42(5) . ?
C18B C19B 1.34(5) . ?
C19B C20B 1.30(4) . ?
O1B C38B 1.36(3) . ?
O2B C22B 1.19(3) . ?
O3B C29B 1.31(3) . ?
O4B C31B 1.20(3) . ?
C21B C22B 1.39(4) . ?
C21B C38B 1.39(4) . ?
C21B C30B 1.47(3) . ?
C22B C23B 1.54(4) . ?
C23B C28B 1.39(3) . ?
C23B C24B 1.46(4) . ?
C24B C25B 1.43(4) . ?
C25B C26B 1.34(4) . ?
C26B C27B 1.45(4) . ?
C27B C28B 1.44(3) . ?
C28B C29B 1.41(3) . ?
C29B C30B 1.39(3) . ?
C30B C31B 1.50(3) . ?
C31B C32B 1.41(4) . ?
C32B C33B 1.34(4) . ?
C32B C37B 1.45(4) . ?
C33B C34B 1.41(4) . ?
C34B C35B 1.48(4) . ?
C35B C36B 1.35(4) . ?
C36B C37B 1.39(4) . ?
C37B C38B 1.57(4) . ?
C39B C40B 1.4200 . ?
C39B C43B 1.4200 . ?
C39B C44B 1.518(19) . ?
C40B C41B 1.4200 . ?
C40B C45B 1.578(19) . ?
C41B C42B 1.4200 . ?
C41B C46B 1.446(19) . ?
C42B C43B 1.4200 . ?
C42B C47B 1.510(17) . ?
C43B C48B 1.526(16) . ?
C49B C50B 1.4200 . ?
C49B C53B 1.4200 . ?
C49B C54B 1.525(19) . ?
C50B C51B 1.4200 . ?
C50B C55B 1.57(2) . ?
C51B C52B 1.4200 . ?
C51B C56B 1.461(18) . ?
C52B C53B 1.4200 . ?
C52B C57B 1.506(17) . ?
C53B C58B 1.516(16) . ?
Ir1C O2C 2.05(2) . ?
Ir1C C43C 2.09(2) . ?
Ir1C C42C 2.11(2) . ?
Ir1C C39C 2.11(3) . ?
Ir1C O1C 2.14(2) . ?
Ir1C C41C 2.14(2) . ?
Ir1C C40C 2.15(3) . ?
Ir1C N1C 2.17(2) . ?
Ir2C O4C 2.05(2) . ?
Ir2C O3C 2.09(2) . ?
Ir2C C49C 2.10(3) . ?
Ir2C C53C 2.10(3) . ?
Ir2C C50C 2.16(2) . ?
Ir2C C52C 2.16(2) . ?
Ir2C C51C 2.20(2) . ?
Ir2C N2C 2.21(2) 3_766 ?
C1C C2C 1.3900 . ?
C1C C6C 1.3900 . ?
C1C C7C 1.39(4) . ?
C2C C3C 1.3900 . ?
C3C C4C 1.3900 . ?
C4C C14C 1.37(3) . ?
C4C C5C 1.3900 . ?
C5C C6C 1.3900 . ?
C7C C8C 1.29(5) . ?
C8C C11C 1.43(4) . ?
N1C C9C 1.24(3) . ?
N1C C13C 1.35(3) . ?
C9C C10C 1.29(4) . ?
C10C C11C 1.49(4) . ?
C11C C12C 1.29(4) . ?
C12C C13C 1.49(4) . ?
C14C C15C 1.32(5) . ?
C15C C18C 1.39(4) . ?
N2C C20C 1.26(3) . ?
N2C C16C 1.42(4) . ?
N2C Ir2C 2.21(2) 3_766 ?
C16C C17C 1.28(4) . ?
C17C C18C 1.36(4) . ?
C18C C19C 1.43(5) . ?
C19C C20C 1.34(5) . ?
O1C C38C 1.28(3) . ?
O2C C22C 1.29(3) . ?
O3C C29C 1.21(3) . ?
O4C C31C 1.23(3) . ?
C21C C30C 1.39(4) . ?
C21C C22C 1.42(3) . ?
C21C C38C 1.47(3) . ?
C22C C23C 1.41(3) . ?
C23C C28C 1.41(4) . ?
C23C C24C 1.47(3) . ?
C24C C25C 1.19(4) . ?
C25C C26C 1.49(4) . ?
C26C C27C 1.38(4) . ?
C27C C28C 1.43(3) . ?
C28C C29C 1.42(3) . ?
C29C C30C 1.48(3) . ?
C30C C31C 1.42(3) . ?
C31C C32C 1.53(4) . ?
C32C C37C 1.31(4) . ?
C32C C33C 1.40(4) . ?
C33C C34C 1.43(4) . ?
C34C C35C 1.39(6) . ?
C35C C36C 1.33(5) . ?
C36C C37C 1.49(4) . ?
C37C C38C 1.46(4) . ?
C39C C44C 1.39(6) . ?
C39C C43C 1.4200 . ?
C39C C40C 1.4200 . ?
C40C C41C 1.4200 . ?
C40C C45C 1.53(5) . ?
C41C C42C 1.4200 . ?
C41C C46C 1.67(4) . ?
C42C C43C 1.4200 . ?
C42C C47C 1.495(10) . ?
C43C C48C 1.54(5) . ?
C49C C50C 1.4200 . ?
C49C C53C 1.4200 . ?
C49C C54C 1.522(19) . ?
C50C C51C 1.4200 . ?
C50C C55C 1.58(2) . ?
C51C C52C 1.4200 . ?
C51C C56C 1.451(19) . ?
C52C C53C 1.4200 . ?
C52C C57C 1.515(17) . ?
C53C C58C 1.508(9) . ?
Ir1D C41D 2.05(2) . ?
Ir1D C40D 2.06(2) . ?
Ir1D O1D 2.08(2) . ?
Ir1D O2D 2.08(2) . ?
Ir1D C42D 2.09(2) . ?
Ir1D N1D 2.091(12) . ?
Ir1D C39D 2.11(2) . ?
Ir1D C43D 2.13(2) . ?
Ir2D O4D 2.039(16) . ?
Ir2D O3D 2.05(2) . ?
Ir2D C49D 2.11(2) . ?
Ir2D C53D 2.14(2) . ?
Ir2D C50D 2.17(2) . ?
Ir2D N2D 2.17(2) 3_667 ?
Ir2D C52D 2.21(2) . ?
Ir2D C51D 2.22(2) . ?
C1D C2D 1.3900 . ?
C1D C6D 1.3900 . ?
C1D C7D 1.42(3) . ?
C2D C3D 1.3900 . ?
C3D C4D 1.3900 . ?
C4D C5D 1.3900 . ?
C4D C14D 1.48(3) . ?
C5D C6D 1.3900 . ?
C7D C8D 1.18(4) . ?
C8D C11D 1.48(3) . ?
N1D C9D 1.3900 . ?
N1D C13D 1.3900 . ?
C9D C10D 1.3900 . ?
C10D C11D 1.3900 . ?
C11D C12D 1.3900 . ?
C12D C13D 1.3900 . ?
C14D C15D 1.22(5) . ?
C15D C18D 1.47(4) . ?
N2D C20D 1.27(4) . ?
N2D C16D 1.31(4) . ?
N2D Ir2D 2.17(2) 3_667 ?
C16D C17D 1.33(4) . ?
C17D C18D 1.46(6) . ?
C18D C19D 1.37(5) . ?
C19D C20D 1.29(4) . ?
O1D C38D 1.28(3) . ?
O2D C22D 1.26(3) . ?
O3D C29D 1.30(4) . ?
O4D C31D 1.43(3) . ?
C21D C22D 1.39(3) . ?
C21D C30D 1.39(4) . ?
C21D C38D 1.45(4) . ?
C22D C23D 1.52(4) . ?
C23D C24D 1.37(4) . ?
C23D C28D 1.40(4) . ?
C24D C25D 1.48(4) . ?
C25D C26D 1.29(5) . ?
C26D C27D 1.41(5) . ?
C27D C28D 1.35(5) . ?
C28D C29D 1.42(4) . ?
C29D C30D 1.44(4) . ?
C30D C31D 1.39(4) . ?
C31D C32D 1.49(4) . ?
C32D C33D 1.35(4) . ?
C32D C37D 1.41(4) . ?
C33D C34D 1.31(6) . ?
C34D C35D 1.48(6) . ?
C35D C36D 1.29(5) . ?
C36D C37D 1.42(4) . ?
C37D C38D 1.52(3) . ?
C39D C43D 1.4200 . ?
C39D C40D 1.4200 . ?
C39D C44D 1.56(4) . ?
C40D C41D 1.4200 . ?
C40D C45D 1.502(18) . ?
C41D C42D 1.4200 . ?
C41D C46D 1.511(19) . ?
C42D C43D 1.4200 . ?
C42D C47D 1.52(4) . ?
C43D C48D 1.55(3) . ?
C49D C53D 1.4200 . ?
C49D C50D 1.4200 . ?
C49D C54D 1.52(2) . ?
C50D C51D 1.4200 . ?
C50D C55D 1.59(2) . ?
C51D C52D 1.4200 . ?
C51D C56D 1.446(19) . ?
C52D C53D 1.4200 . ?
C52D C57D 1.513(18) . ?
C53D C58D 1.520(16) . ?
Ir1E O2E 2.04(2) . ?
Ir1E O1E 2.07(2) . ?
Ir1E C41E 2.08(2) . ?
Ir1E N1E 2.097(13) . ?
Ir1E C40E 2.11(2) . ?
Ir1E C42E 2.12(2) . ?
Ir1E C39E 2.17(2) . ?
Ir1E C43E 2.173(17) . ?
Ir2E O4E 2.05(2) . ?
Ir2E C49E 2.05(2) . ?
Ir2E C53E 2.08(2) . ?
Ir2E O3E 2.08(2) . ?
Ir2E C50E 2.11(3) . ?
Ir2E C52E 2.15(3) . ?
Ir2E C51E 2.17(3) . ?
Ir2E N2E 2.17(2) 3_665 ?
C1E C2E 1.3900 . ?
C1E C6E 1.3900 . ?
C1E C7E 1.40(3) . ?
C2E C3E 1.3900 . ?
C3E C4E 1.3900 . ?
C4E C5E 1.3900 . ?
C4E C14E 1.39(3) . ?
C5E C6E 1.3900 . ?
C7E C8E 1.20(5) . ?
C8E C11E 1.45(4) . ?
N1E C9E 1.3900 . ?
N1E C13E 1.3900 . ?
C9E C10E 1.3900 . ?
C10E C11E 1.3900 . ?
C11E C12E 1.3900 . ?
C12E C13E 1.3900 . ?
C14E C15E 1.32(4) . ?
C15E C18E 1.33(4) . ?
N2E C16E 1.23(4) . ?
N2E C20E 1.37(4) . ?
N2E Ir2E 2.17(2) 3_665 ?
C16E C17E 1.47(4) . ?
C17E C18E 1.36(5) . ?
C18E C19E 1.49(5) . ?
C19E C20E 1.52(5) . ?
O1E C38E 1.35(3) . ?
O2E C22E 1.20(3) . ?
O3E C29E 1.33(3) . ?
O4E C31E 1.35(3) . ?
C21E C38E 1.38(4) . ?
C21E C30E 1.40(3) . ?
C21E C22E 1.52(4) . ?
C22E C23E 1.44(4) . ?
C23E C28E 1.37(4) . ?
C23E C24E 1.46(4) . ?
C24E C25E 1.37(5) . ?
C25E C26E 1.39(5) . ?
C26E C27E 1.38(5) . ?
C27E C28E 1.38(4) . ?
C28E C29E 1.50(4) . ?
C29E C30E 1.399(19) . ?
C30E C31E 1.43(3) . ?
C31E C32E 1.49(4) . ?
C32E C37E 1.34(4) . ?
C32E C33E 1.41(4) . ?
C33E C34E 1.51(6) . ?
C34E C35E 1.26(5) . ?
C35E C36E 1.36(5) . ?
C36E C37E 1.47(5) . ?
C37E C38E 1.45(4) . ?
C39E C40E 1.4200 . ?
C39E C43E 1.4200 . ?
C39E C44E 1.524(19) . ?
C40E C41E 1.4200 . ?
C40E C45E 1.58(2) . ?
C41E C42E 1.4200 . ?
C41E C46E 1.452(18) . ?
C42E C43E 1.4200 . ?
C42E C47E 1.509(17) . ?
C43E C48E 1.525(16) . ?
C49E C50E 1.4200 . ?
C49E C53E 1.4200 . ?
C49E C54E 1.53(2) . ?
C50E C51E 1.4200 . ?
C50E C55E 1.58(2) . ?
C51E C52E 1.4200 . ?
C51E C56E 1.451(18) . ?
C52E C53E 1.4200 . ?
C52E C57E 1.502(18) . ?
C53E C58E 1.519(16) . ?
Ir1F O2F 2.08(2) . ?
Ir1F O1F 2.11(3) . ?
Ir1F C40F 2.10(3) . ?
Ir1F C39F 2.12(3) . ?
Ir1F N1F 2.127(13) . ?
Ir1F C41F 2.17(3) . ?
Ir1F C43F 2.19(3) . ?
Ir1F C42F 2.22(3) . ?
Ir2F C52F 2.00(3) . ?
Ir2F O3F 2.05(2) . ?
Ir2F C51F 2.06(3) . ?
Ir2F O4F 2.09(3) . ?
Ir2F C53F 2.11(3) . ?
Ir2F N2F 2.128(15) 3_667 ?
Ir2F C50F 2.20(3) . ?
Ir2F C49F 2.23(3) . ?
C1F C2F 1.3900 . ?
C1F C6F 1.3900 . ?
C1F C7F 1.48(3) . ?
C2F C3F 1.3900 . ?
C3F C4F 1.3900 . ?
C4F C5F 1.3900 . ?
C4F C14F 1.49(4) . ?
C5F C6F 1.3900 . ?
C7F C8F 1.136(18) . ?
C8F C11F 1.402(17) . ?
N1F C9F 1.3900 . ?
N1F C13F 1.3900 . ?
C9F C10F 1.3900 . ?
C10F C11F 1.3900 . ?
C11F C12F 1.3900 . ?
C12F C13F 1.3900 . ?
C14F C15F 1.28(6) . ?
C15F C18F 1.31(5) . ?
N2F C16F 1.3900 . ?
N2F C20F 1.3900 . ?
N2F Ir2F 2.129(15) 3_667 ?
C16F C17F 1.3900 . ?
C17F C18F 1.3900 . ?
C18F C19F 1.3900 . ?
C19F C20F 1.3900 . ?
O1F C38F 1.26(4) . ?
O2F C22F 1.22(3) . ?
O3F C29F 1.33(3) . ?
O4F C31F 1.21(4) . ?
C21F C30F 1.40(4) . ?
C21F C38F 1.44(3) . ?
C21F C22F 1.49(3) . ?
C22F C23F 1.51(3) . ?
C23F C28F 1.30(4) . ?
C23F C24F 1.47(4) . ?
C24F C25F 1.31(4) . ?
C25F C26F 1.53(4) . ?
C26F C27F 1.36(4) . ?
C27F C28F 1.37(4) . ?
C28F C29F 1.40(4) . ?
C29F C30F 1.37(4) . ?
C30F C31F 1.45(4) . ?
C31F C32F 1.51(5) . ?
C32F C37F 1.33(5) . ?
C32F C33F 1.49(4) . ?
C33F C34F 1.33(6) . ?
C34F C35F 1.50(7) . ?
C35F C36F 1.42(5) . ?
C36F C37F 1.43(4) . ?
C37F C38F 1.46(4) . ?
C39F C40F 1.4200 . ?
C39F C43F 1.4200 . ?
C39F C44F 1.53(2) . ?
C40F C41F 1.4200 . ?
C40F C45F 1.57(2) . ?
C41F C42F 1.4200 . ?
C41F C46F 1.448(19) . ?
C42F C43F 1.4200 . ?
C42F C47F 1.510(18) . ?
C43F C48F 1.523(16) . ?
C49F C50F 1.4200 . ?
C49F C53F 1.4200 . ?
C49F C54F 1.53(2) . ?
C50F C51F 1.4200 . ?
C50F C55F 1.58(2) . ?
C51F C52F 1.4200 . ?
C51F C56F 1.453(19) . ?
C52F C53F 1.4200 . ?
C52F C57F 1.507(15) . ?
C53F C58F 1.518(16) . ?
S1T O2T 1.441(18) . ?
S1T O3T 1.481(19) . ?
S1T O1T 1.525(18) . ?
S1T C1T 1.68(3) . ?
C1T F3T 1.28(2) . ?
C1T F2T 1.41(2) . ?
C1T F1T 1.42(3) . ?
S2T O5T 1.436(19) . ?
S2T O6T 1.50(2) . ?
S2T O4T 1.506(19) . ?
S2T C2T 1.68(3) . ?
C2T F6T 1.27(2) . ?
C2T F5T 1.41(3) . ?
C2T F4T 1.41(3) . ?
S3T O8T 1.45(2) . ?
S3T O9T 1.49(2) . ?
S3T O7T 1.507(19) . ?
S3T C3T 1.69(3) . ?
C3T F9T 1.27(2) . ?
C3T F8T 1.40(3) . ?
C3T F7T 1.40(3) . ?
S4T O11T 1.45(2) . ?
S4T O12T 1.47(2) . ?
S4T O10T 1.525(19) . ?
S4T C4T 1.70(3) . ?
C4T F12T 1.28(2) . ?
C4T F10T 1.41(3) . ?
C4T F11T 1.41(3) . ?
S5T O14T 1.45(2) . ?
S5T O15T 1.48(2) . ?
S5T O13T 1.521(19) . ?
S5T C5T 1.70(3) . ?
C5T F15T 1.28(2) . ?
C5T F13T 1.41(3) . ?
C5T F14T 1.41(2) . ?
S6T O17T 1.455(19) . ?
S6T O18T 1.49(2) . ?
S6T O16T 1.504(19) . ?
S6T C6T 1.70(3) . ?
C6T F18T 1.27(2) . ?
C6T F16T 1.40(3) . ?
C6T F17T 1.41(2) . ?
S7T O20T 1.462(10) . ?
S7T O21T 1.464(10) . ?
S7T O19T 1.469(10) . ?
S7T C7T 1.580(10) . ?
C7T F21T 1.390(10) . ?
C7T F19T 1.393(10) . ?
C7T F20T 1.394(10) . ?
S8T O22T 1.462(10) . ?
S8T O24T 1.466(10) . ?
S8T O23T 1.469(10) . ?
S8T C8T 1.576(10) . ?
C8T F24T 1.391(10) . ?
C8T F23T 1.394(10) . ?
C8T F22T 1.394(10) . ?
S9T O26T 1.44(2) . ?
S9T O27T 1.49(2) . ?
S9T O25T 1.52(2) . ?
S9T C9T 1.86(6) 1_455 ?
C9T F27T 1.27(3) . ?
C9T F25T 1.41(3) . ?
C9T F26T 1.41(3) . ?
C9T S9T 1.86(6) 1_655 ?

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
O1A Ir1A C40A 154.2(10) . . ?
O1A Ir1A N1A 82.4(8) . . ?
C40A Ir1A N1A 100.5(8) . . ?
O1A Ir1A C41A 148.2(9) . . ?
C40A Ir1A C41A 39.7(4) . . ?
N1A Ir1A C41A 129.1(9) . . ?
O1A Ir1A C39A 115.1(10) . . ?
C40A Ir1A C39A 39.3(4) . . ?
N1A Ir1A C39A 106.1(9) . . ?
C41A Ir1A C39A 65.4(4) . . ?
O1A Ir1A O2A 85.3(8) . . ?
C40A Ir1A O2A 120.5(10) . . ?
N1A Ir1A O2A 83.1(7) . . ?
C41A Ir1A O2A 93.4(8) . . ?
C39A Ir1A O2A 158.3(9) . . ?
O1A Ir1A C42A 111.1(9) . . ?
C40A Ir1A C42A 64.9(4) . . ?
N1A Ir1A C42A 165.4(8) . . ?
C41A Ir1A C42A 38.3(3) . . ?
C39A Ir1A C42A 63.7(4) . . ?
O2A Ir1A C42A 103.0(9) . . ?
O1A Ir1A C43A 96.4(8) . . ?
C40A Ir1A C43A 64.5(5) . . ?
N1A Ir1A C43A 139.1(10) . . ?
C41A Ir1A C43A 63.9(4) . . ?
C39A Ir1A C43A 37.8(4) . . ?
O2A Ir1A C43A 137.8(10) . . ?
C42A Ir1A C43A 37.3(3) . . ?
O3A Ir2A N2A 84.3(9) . 3_566 ?
O3A Ir2A C50A 141.8(7) . . ?
N2A Ir2A C50A 132.6(9) 3_566 . ?
O3A Ir2A C51A 105.7(7) . . ?
N2A Ir2A C51A 168.4(9) 3_566 . ?
C50A Ir2A C51A 39.2(3) . . ?
O3A Ir2A O4A 82.9(8) . . ?
N2A Ir2A O4A 80.3(8) 3_566 . ?
C50A Ir2A O4A 93.0(8) . . ?
C51A Ir2A O4A 106.3(8) . . ?
O3A Ir2A C49A 159.9(8) . . ?
N2A Ir2A C49A 103.3(8) 3_566 . ?
C50A Ir2A C49A 39.0(3) . . ?
C51A Ir2A C49A 65.3(4) . . ?
O4A Ir2A C49A 116.5(8) . . ?
O3A Ir2A C52A 96.6(8) . . ?
N2A Ir2A C52A 135.8(9) 3_566 . ?
C50A Ir2A C52A 65.2(4) . . ?
C51A Ir2A C52A 38.8(3) . . ?
O4A Ir2A C52A 143.8(8) . . ?
C49A Ir2A C52A 64.8(4) . . ?
O3A Ir2A C53A 121.7(8) . . ?
N2A Ir2A C53A 105.1(9) 3_566 . ?
C50A Ir2A C53A 65.1(4) . . ?
C51A Ir2A C53A 64.9(4) . . ?
O4A Ir2A C53A 155.0(9) . . ?
C49A Ir2A C53A 38.6(3) . . ?
C52A Ir2A C53A 38.5(4) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C7A 120(2) . . ?
C6A C1A C7A 119(2) . . ?
C3A C2A C1A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A C14A 122.0(18) . . ?
C5A C4A C14A 118.0(19) . . ?
C4A C5A C6A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C8A C7A C1A 176(6) . . ?
C7A C8A C11A 175(4) . . ?
C9A N1A C13A 120.0 . . ?
C9A N1A Ir1A 120.0(10) . . ?
C13A N1A Ir1A 120.0(10) . . ?
N1A C9A C10A 120.0 . . ?
C9A C10A C11A 120.0 . . ?
C12A C11A C10A 120.0 . . ?
C12A C11A C8A 121(3) . . ?
C10A C11A C8A 119(3) . . ?
C11A C12A C13A 120.0 . . ?
C12A C13A N1A 120.0 . . ?
C15A C14A C4A 169(3) . . ?
C14A C15A C18A 174(4) . . ?
C20A N2A C16A 120(2) . . ?
C20A N2A Ir2A 120.4(19) . 3_566 ?
C16A N2A Ir2A 120(2) . 3_566 ?
N2A C16A C17A 120(3) . . ?
C18A C17A C16A 119(3) . . ?
C19A C18A C17A 122(3) . . ?
C19A C18A C15A 123(4) . . ?
C17A C18A C15A 114(3) . . ?
C18A C19A C20A 115(3) . . ?
N2A C20A C19A 122(3) . . ?
C38A O1A Ir1A 133(2) . . ?
C22A O2A Ir1A 124(2) . . ?
C29A O3A Ir2A 126.7(17) . . ?
C31A O4A Ir2A 120.2(19) . . ?
C22A C21A C30A 119(3) . . ?
C22A C21A C38A 123(2) . . ?
C30A C21A C38A 118(3) . . ?
C23A C22A O2A 110(3) . . ?
C23A C22A C21A 122(3) . . ?
O2A C22A C21A 128(3) . . ?
C22A C23A C24A 126(3) . . ?
C22A C23A C28A 122(3) . . ?
C24A C23A C28A 112(3) . . ?
C25A C24A C23A 130(4) . . ?
C24A C25A C26A 112(4) . . ?
C27A C26A C25A 122(3) . . ?
C26A C27A C28A 123(4) . . ?
C27A C28A C29A 125(3) . . ?
C27A C28A C23A 120(3) . . ?
C29A C28A C23A 115(3) . . ?
O3A C29A C28A 116(3) . . ?
O3A C29A C30A 121(3) . . ?
C28A C29A C30A 123(3) . . ?
C29A C30A C21A 118(3) . . ?
C29A C30A C31A 120(3) . . ?
C21A C30A C31A 121(2) . . ?
O4A C31A C32A 112(3) . . ?
O4A C31A C30A 130(3) . . ?
C32A C31A C30A 118(3) . . ?
C37A C32A C31A 124(3) . . ?
C37A C32A C33A 118(3) . . ?
C31A C32A C33A 117(3) . . ?
C34A C33A C32A 120(3) . . ?
C35A C34A C33A 122(3) . . ?
C34A C35A C36A 122(3) . . ?
C37A C36A C35A 116(3) . . ?
C36A C37A C38A 121(3) . . ?
C36A C37A C32A 122(3) . . ?
C38A C37A C32A 117(3) . . ?
O1A C38A C37A 116(3) . . ?
O1A C38A C21A 123(3) . . ?
C37A C38A C21A 121(2) . . ?
C43A C39A C40A 108.0 . . ?
C43A C39A C44A 119(3) . . ?
C40A C39A C44A 133(3) . . ?
C43A C39A Ir1A 74.4(9) . . ?
C40A C39A Ir1A 67.4(8) . . ?
C44A C39A Ir1A 119(2) . . ?
C39A C40A C41A 108.0 . . ?
C39A C40A C45A 118(4) . . ?
C41A C40A C45A 134(3) . . ?
C39A C40A Ir1A 73.2(9) . . ?
C41A C40A Ir1A 71.7(9) . . ?
C45A C40A Ir1A 128(2) . . ?
C40A C41A C42A 108.0 . . ?
C40A C41A C46A 124(2) . . ?
C42A C41A C46A 128(2) . . ?
C40A C41A Ir1A 68.6(10) . . ?
C42A C41A Ir1A 74.6(9) . . ?
C46A C41A Ir1A 121.9(16) . . ?
C41A C42A C43A 108.0 . . ?
C41A C42A C47A 127(3) . . ?
C43A C42A C47A 124(3) . . ?
C41A C42A Ir1A 67.0(8) . . ?
C43A C42A Ir1A 72.1(9) . . ?
C47A C42A Ir1A 123(2) . . ?
C39A C43A C42A 108.0 . . ?
C39A C43A C48A 129(4) . . ?
C42A C43A C48A 123(4) . . ?
C39A C43A Ir1A 67.8(9) . . ?
C42A C43A Ir1A 70.6(9) . . ?
C48A C43A Ir1A 124(2) . . ?
C50A C49A C53A 108.0 . . ?
C50A C49A C54A 128.7(18) . . ?
C53A C49A C54A 123.3(18) . . ?
C50A C49A Ir2A 69.6(8) . . ?
C53A C49A Ir2A 71.5(8) . . ?
C54A C49A Ir2A 124.0(14) . . ?
C51A C50A C49A 108.0 . . ?
C51A C50A C55A 122(2) . . ?
C49A C50A C55A 130(2) . . ?
C51A C50A Ir2A 70.7(7) . . ?
C49A C50A Ir2A 71.3(8) . . ?
C55A C50A Ir2A 120.9(19) . . ?
C50A C51A C52A 108.0 . . ?
C50A C51A C56A 129(2) . . ?
C52A C51A C56A 123(2) . . ?
C50A C51A Ir2A 70.1(7) . . ?
C52A C51A Ir2A 71.6(9) . . ?
C56A C51A Ir2A 122.1(18) . . ?
C53A C52A C51A 108.0 . . ?
C53A C52A C57A 116(3) . . ?
C51A C52A C57A 136(3) . . ?
C53A C52A Ir2A 71.1(7) . . ?
C51A C52A Ir2A 69.5(8) . . ?
C57A C52A Ir2A 118(2) . . ?
C52A C53A C49A 108.0 . . ?
C52A C53A C58A 127(2) . . ?
C49A C53A C58A 125(2) . . ?
C52A C53A Ir2A 70.4(7) . . ?
C49A C53A Ir2A 69.8(7) . . ?
C58A C53A Ir2A 127.1(18) . . ?
O1B Ir1B N1B 81.3(9) . . ?
O1B Ir1B O2B 82.9(7) . . ?
N1B Ir1B O2B 86.1(8) . . ?
O1B Ir1B C42B 117.6(8) . . ?
N1B Ir1B C42B 161.1(9) . . ?
O2B Ir1B C42B 95.2(8) . . ?
O1B Ir1B C41B 95.2(7) . . ?
N1B Ir1B C41B 147.0(8) . . ?
O2B Ir1B C41B 126.2(7) . . ?
C42B Ir1B C41B 39.1(4) . . ?
O1B Ir1B C43B 156.6(7) . . ?
N1B Ir1B C43B 122.1(9) . . ?
O2B Ir1B C43B 98.0(8) . . ?
C42B Ir1B C43B 39.1(5) . . ?
C41B Ir1B C43B 65.3(5) . . ?
O1B Ir1B C40B 108.4(7) . . ?
N1B Ir1B C40B 111.2(7) . . ?
O2B Ir1B C40B 160.1(8) . . ?
C42B Ir1B C40B 65.2(5) . . ?
C41B Ir1B C40B 38.8(4) . . ?
C43B Ir1B C40B 65.0(5) . . ?
O1B Ir1B C39B 145.4(7) . . ?
N1B Ir1B C39B 100.0(8) . . ?
O2B Ir1B C39B 131.6(8) . . ?
C42B Ir1B C39B 65.2(5) . . ?
C41B Ir1B C39B 65.0(5) . . ?
C43B Ir1B C39B 38.8(4) . . ?
C40B Ir1B C39B 38.6(4) . . ?
O3B Ir2B N2B 79.5(8) . 3_566 ?
O3B Ir2B C52B 104.0(7) . . ?
N2B Ir2B C52B 115.1(6) 3_566 . ?
O3B Ir2B O4B 84.2(7) . . ?
N2B Ir2B O4B 84.1(7) 3_566 . ?
C52B Ir2B O4B 160.0(7) . . ?
O3B Ir2B C53B 99.0(7) . . ?
N2B Ir2B C53B 153.3(7) 3_566 . ?
C52B Ir2B C53B 39.0(3) . . ?
O4B Ir2B C53B 122.4(7) . . ?
O3B Ir2B C51B 138.2(7) . . ?
N2B Ir2B C51B 98.6(6) 3_566 . ?
C52B Ir2B C51B 38.9(3) . . ?
O4B Ir2B C51B 137.4(6) . . ?
C53B Ir2B C51B 64.8(4) . . ?
O3B Ir2B C49B 126.8(7) . . ?
N2B Ir2B C49B 153.7(8) 3_566 . ?
C52B Ir2B C49B 64.4(4) . . ?
O4B Ir2B C49B 96.0(7) . . ?
C53B Ir2B C49B 38.2(3) . . ?
C51B Ir2B C49B 63.9(4) . . ?
O3B Ir2B C50B 162.8(7) . . ?
N2B Ir2B C50B 116.5(8) 3_566 . ?
C52B Ir2B C50B 64.4(4) . . ?
O4B Ir2B C50B 103.0(6) . . ?
C53B Ir2B C50B 63.9(4) . . ?
C51B Ir2B C50B 38.2(3) . . ?
C49B Ir2B C50B 37.7(3) . . ?
C2B C1B C7B 123(3) . . ?
C2B C1B C6B 117(3) . . ?
C7B C1B C6B 121(3) . . ?
C1B C2B C3B 118(3) . . ?
C4B C3B C2B 121(3) . . ?
C3B C4B C5B 120(3) . . ?
C3B C4B C14B 116(3) . . ?
C5B C4B C14B 123(3) . . ?
C4B C5B C6B 122(3) . . ?
C5B C6B C1B 121(3) . . ?
C8B C7B C1B 178(5) . . ?
C7B C8B C11B 175(4) . . ?
C9B N1B C13B 119(3) . . ?
C9B N1B Ir1B 118(2) . . ?
C13B N1B Ir1B 123.1(19) . . ?
C10B C9B N1B 128(4) . . ?
C9B C10B C11B 119(3) . . ?
C8B C11B C12B 121(4) . . ?
C8B C11B C10B 129(4) . . ?
C12B C11B C10B 110(3) . . ?
C13B C12B C11B 118(3) . . ?
N1B C13B C12B 126(3) . . ?
C15B C14B C4B 176(4) . . ?
C14B C15B C18B 178(4) . . ?
C16B N2B C20B 117(2) . . ?
C16B N2B Ir2B 120.4(18) . 3_566 ?
C20B N2B Ir2B 122.3(17) . 3_566 ?
C17B C16B N2B 117(3) . . ?
C16B C17B C18B 123(3) . . ?
C19B C18B C17B 117(3) . . ?
C19B C18B C15B 123(3) . . ?
C17B C18B C15B 120(3) . . ?
C20B C19B C18B 123(4) . . ?
C19B C20B N2B 122(3) . . ?
C38B O1B Ir1B 120.7(17) . . ?
C22B O2B Ir1B 121.8(19) . . ?
C29B O3B Ir2B 132.5(16) . . ?
C31B O4B Ir2B 129.1(17) . . ?
C22B C21B C38B 113(2) . . ?
C22B C21B C30B 123(2) . . ?
C38B C21B C30B 124(2) . . ?
O2B C22B C21B 135(3) . . ?
O2B C22B C23B 111(2) . . ?
C21B C22B C23B 114(2) . . ?
C28B C23B C24B 121(2) . . ?
C28B C23B C22B 121(2) . . ?
C24B C23B C22B 118(2) . . ?
C25B C24B C23B 118(2) . . ?
C26B C25B C24B 121(3) . . ?
C25B C26B C27B 124(3) . . ?
C28B C27B C26B 116(2) . . ?
C23B C28B C29B 122(2) . . ?
C23B C28B C27B 121(2) . . ?
C29B C28B C27B 117(2) . . ?
O3B C29B C30B 122(2) . . ?
O3B C29B C28B 119(2) . . ?
C30B C29B C28B 119(2) . . ?
C29B C30B C21B 121(2) . . ?
C29B C30B C31B 123(2) . . ?
C21B C30B C31B 116(2) . . ?
O4B C31B C32B 114(2) . . ?
O4B C31B C30B 125(2) . . ?
C32B C31B C30B 121(2) . . ?
C33B C32B C31B 121(2) . . ?
C33B C32B C37B 115(3) . . ?
C31B C32B C37B 124(2) . . ?
C32B C33B C34B 126(3) . . ?
C33B C34B C35B 117(3) . . ?
C36B C35B C34B 117(3) . . ?
C35B C36B C37B 123(3) . . ?
C36B C37B C32B 121(3) . . ?
C36B C37B C38B 123(2) . . ?
C32B C37B C38B 116(2) . . ?
O1B C38B C21B 131(3) . . ?
O1B C38B C37B 110(2) . . ?
C21B C38B C37B 119(2) . . ?
C40B C39B C43B 108.0 . . ?
C40B C39B C44B 126.5(16) . . ?
C43B C39B C44B 125.3(16) . . ?
C40B C39B Ir1B 70.6(10) . . ?
C43B C39B Ir1B 70.0(11) . . ?
C44B C39B Ir1B 129(2) . . ?
C39B C40B C41B 108.0 . . ?
C39B C40B C45B 130.7(15) . . ?
C41B C40B C45B 121.1(15) . . ?
C39B C40B Ir1B 70.7(9) . . ?
C41B C40B Ir1B 69.9(9) . . ?
C45B C40B Ir1B 121(2) . . ?
C40B C41B C42B 108.0 . . ?
C40B C41B C46B 126.4(16) . . ?
C42B C41B C46B 125.6(16) . . ?
C40B C41B Ir1B 71.3(9) . . ?
C42B C41B Ir1B 70.1(11) . . ?
C46B C41B Ir1B 122(2) . . ?
C43B C42B C41B 108.0 . . ?
C43B C42B C47B 126.3(16) . . ?
C41B C42B C47B 124.4(17) . . ?
C43B C42B Ir1B 70.9(9) . . ?
C41B C42B Ir1B 70.8(11) . . ?
C47B C42B Ir1B 134(2) . . ?
C42B C43B C39B 108.0 . . ?
C42B C43B C48B 129.2(16) . . ?
C39B C43B C48B 122.6(16) . . ?
C42B C43B Ir1B 70.0(8) . . ?
C39B C43B Ir1B 71.3(10) . . ?
C48B C43B Ir1B 120(2) . . ?
C50B C49B C53B 108.0 . . ?
C50B C49B C54B 123.5(18) . . ?
C53B C49B C54B 128.1(17) . . ?
C50B C49B Ir2B 71.2(7) . . ?
C53B C49B Ir2B 69.0(7) . . ?
C54B C49B Ir2B 120(2) . . ?
C49B C50B C51B 108.0 . . ?
C49B C50B C55B 128.8(17) . . ?
C51B C50B C55B 122.7(17) . . ?
C49B C50B Ir2B 71.1(7) . . ?
C51B C50B Ir2B 69.0(7) . . ?
C55B C50B Ir2B 119.6(19) . . ?
C52B C51B C50B 108.0 . . ?
C52B C51B C56B 122.7(15) . . ?
C50B C51B C56B 129.3(15) . . ?
C52B C51B Ir2B 69.3(7) . . ?
C50B C51B Ir2B 72.8(7) . . ?
C56B C51B Ir2B 123.1(16) . . ?
C53B C52B C51B 108.0 . . ?
C53B C52B C57B 124.8(14) . . ?
C51B C52B C57B 127.1(14) . . ?
C53B C52B Ir2B 71.7(7) . . ?
C51B C52B Ir2B 71.8(7) . . ?
C57B C52B Ir2B 125.3(17) . . ?
C52B C53B C49B 108.0 . . ?
C52B C53B C58B 128.8(15) . . ?
C49B C53B C58B 123.1(15) . . ?
C52B C53B Ir2B 69.4(7) . . ?
C49B C53B Ir2B 72.8(7) . . ?
C58B C53B Ir2B 125.6(19) . . ?
O2C Ir1C C43C 157.5(9) . . ?
O2C Ir1C C42C 117.9(9) . . ?
C43C Ir1C C42C 39.6(4) . . ?
O2C Ir1C C39C 145.0(10) . . ?
C43C Ir1C C39C 39.5(4) . . ?
C42C Ir1C C39C 66.0(5) . . ?
O2C Ir1C O1C 81.6(7) . . ?
C43C Ir1C O1C 100.0(8) . . ?
C42C Ir1C O1C 98.1(8) . . ?
C39C Ir1C O1C 133.3(9) . . ?
O2C Ir1C C41C 95.5(9) . . ?
C43C Ir1C C41C 65.8(4) . . ?
C42C Ir1C C41C 39.0(4) . . ?
C39C Ir1C C41C 65.3(5) . . ?
O1C Ir1C C41C 128.8(10) . . ?
O2C Ir1C C40C 108.1(9) . . ?
C43C Ir1C C40C 65.7(5) . . ?
C42C Ir1C C40C 65.4(5) . . ?
C39C Ir1C C40C 38.9(4) . . ?
O1C Ir1C C40C 163.2(9) . . ?
C41C Ir1C C40C 38.7(4) . . ?
O2C Ir1C N1C 83.0(8) . . ?
C43C Ir1C N1C 119.6(9) . . ?
C42C Ir1C N1C 159.1(10) . . ?
C39C Ir1C N1C 97.4(9) . . ?
O1C Ir1C N1C 84.1(8) . . ?
C41C Ir1C N1C 146.7(11) . . ?
C40C Ir1C N1C 110.2(10) . . ?
O4C Ir2C O3C 81.6(8) . . ?
O4C Ir2C C49C 114.9(8) . . ?
O3C Ir2C C49C 162.0(8) . . ?
O4C Ir2C C53C 154.4(8) . . ?
O3C Ir2C C53C 123.9(8) . . ?
C49C Ir2C C53C 39.6(5) . . ?
O4C Ir2C C50C 95.1(8) . . ?
O3C Ir2C C50C 137.7(7) . . ?
C49C Ir2C C50C 38.9(4) . . ?
C53C Ir2C C50C 65.3(5) . . ?
O4C Ir2C C52C 147.6(8) . . ?
O3C Ir2C C52C 97.1(8) . . ?
C49C Ir2C C52C 65.2(5) . . ?
C53C Ir2C C52C 38.9(4) . . ?
C50C Ir2C C52C 64.2(5) . . ?
O4C Ir2C C51C 110.6(8) . . ?
O3C Ir2C C51C 103.9(7) . . ?
C49C Ir2C C51C 64.6(5) . . ?
C53C Ir2C C51C 64.5(5) . . ?
C50C Ir2C C51C 38.0(4) . . ?
C52C Ir2C C51C 37.9(4) . . ?
O4C Ir2C N2C 80.5(9) . 3_766 ?
O3C Ir2C N2C 85.3(8) . 3_766 ?
C49C Ir2C N2C 103.8(8) . 3_766 ?
C53C Ir2C N2C 101.9(8) . 3_766 ?
C50C Ir2C N2C 136.0(7) . 3_766 ?
C52C Ir2C N2C 131.9(8) . 3_766 ?
C51C Ir2C N2C 166.3(8) . 3_766 ?
C2C C1C C6C 120.0 . . ?
C2C C1C C7C 121(2) . . ?
C6C C1C C7C 119(2) . . ?
C1C C2C C3C 120.0 . . ?
C4C C3C C2C 120.0 . . ?
C14C C4C C3C 117(2) . . ?
C14C C4C C5C 122(2) . . ?
C3C C4C C5C 120.0 . . ?
C6C C5C C4C 120.0 . . ?
C5C C6C C1C 120.0 . . ?
C8C C7C C1C 173(4) . . ?
C7C C8C C11C 178(4) . . ?
C9C N1C C13C 125(2) . . ?
C9C N1C Ir1C 123.2(17) . . ?
C13C N1C Ir1C 112.2(18) . . ?
N1C C9C C10C 125(3) . . ?
C9C C10C C11C 117(3) . . ?
C12C C11C C8C 121(3) . . ?
C12C C11C C10C 118(3) . . ?
C8C C11C C10C 121(3) . . ?
C11C C12C C13C 121(2) . . ?
N1C C13C C12C 114(2) . . ?
C15C C14C C4C 166(3) . . ?
C14C C15C C18C 157(4) . . ?
C20C N2C C16C 120(3) . . ?
C20C N2C Ir2C 120(2) . 3_766 ?
C16C N2C Ir2C 119.1(17) . 3_766 ?
C17C C16C N2C 120(3) . . ?
C16C C17C C18C 121(3) . . ?
C17C C18C C15C 121(3) . . ?
C17C C18C C19C 118(3) . . ?
C15C C18C C19C 121(3) . . ?
C20C C19C C18C 118(3) . . ?
N2C C20C C19C 122(3) . . ?
C38C O1C Ir1C 123.9(14) . . ?
C22C O2C Ir1C 132.0(16) . . ?
C29C O3C Ir2C 128.4(18) . . ?
C31C O4C Ir2C 133.2(17) . . ?
C30C C21C C22C 125(2) . . ?
C30C C21C C38C 116(2) . . ?
C22C C21C C38C 119(2) . . ?
O2C C22C C23C 120(2) . . ?
O2C C22C C21C 122(2) . . ?
C23C C22C C21C 118(2) . . ?
C28C C23C C22C 119(2) . . ?
C28C C23C C24C 117(2) . . ?
C22C C23C C24C 124(3) . . ?
C25C C24C C23C 128(3) . . ?
C24C C25C C26C 116(2) . . ?
C27C C26C C25C 120(3) . . ?
C26C C27C C28C 121(3) . . ?
C23C C28C C29C 124(2) . . ?
C23C C28C C27C 117(2) . . ?
C29C C28C C27C 119(2) . . ?
O3C C29C C28C 115(2) . . ?
O3C C29C C30C 128(2) . . ?
C28C C29C C30C 116(2) . . ?
C21C C30C C31C 125(2) . . ?
C21C C30C C29C 118(2) . . ?
C31C C30C C29C 117(2) . . ?
O4C C31C C30C 125(2) . . ?
O4C C31C C32C 118(2) . . ?
C30C C31C C32C 116(2) . . ?
C37C C32C C33C 123(3) . . ?
C37C C32C C31C 119(2) . . ?
C33C C32C C31C 118(3) . . ?
C32C C33C C34C 118(3) . . ?
C35C C34C C33C 117(3) . . ?
C36C C35C C34C 126(3) . . ?
C35C C36C C37C 115(3) . . ?
C32C C37C C38C 123(2) . . ?
C32C C37C C36C 120(3) . . ?
C38C C37C C36C 116(3) . . ?
O1C C38C C37C 111.5(19) . . ?
O1C C38C C21C 129(2) . . ?
C37C C38C C21C 120(2) . . ?
C44C C39C C43C 133(4) . . ?
C44C C39C C40C 118(4) . . ?
C43C C39C C40C 108.0 . . ?
C44C C39C Ir1C 136(4) . . ?
C43C C39C Ir1C 69.3(9) . . ?
C40C C39C Ir1C 71.8(10) . . ?
C41C C40C C39C 108.0 . . ?
C41C C40C C45C 121(3) . . ?
C39C C40C C45C 131(3) . . ?
C41C C40C Ir1C 70.5(9) . . ?
C39C C40C Ir1C 69.3(9) . . ?
C45C C40C Ir1C 123(3) . . ?
C42C C41C C40C 108.0 . . ?
C42C C41C C46C 120(3) . . ?
C40C C41C C46C 132(3) . . ?
C42C C41C Ir1C 69.1(9) . . ?
C40C C41C Ir1C 70.8(9) . . ?
C46C C41C Ir1C 119.4(18) . . ?
C41C C42C C43C 108.0 . . ?
C41C C42C C47C 122(3) . . ?
C43C C42C C47C 130(3) . . ?
C41C C42C Ir1C 71.9(10) . . ?
C43C C42C Ir1C 69.5(9) . . ?
C47C C42C Ir1C 121(2) . . ?
C39C C43C C42C 108.0 . . ?
C39C C43C C48C 140(3) . . ?
C42C C43C C48C 112(3) . . ?
C39C C43C Ir1C 71.2(10) . . ?
C42C C43C Ir1C 70.9(9) . . ?
C48C C43C Ir1C 127(4) . . ?
C50C C49C C53C 108.0 . . ?
C50C C49C C54C 125.1(17) . . ?
C53C C49C C54C 126.5(17) . . ?
C50C C49C Ir2C 73.0(10) . . ?
C53C C49C Ir2C 70.3(9) . . ?
C54C C49C Ir2C 128(2) . . ?
C49C C50C C51C 108.0 . . ?
C49C C50C C55C 129.7(15) . . ?
C51C C50C C55C 122.1(15) . . ?
C49C C50C Ir2C 68.1(10) . . ?
C51C C50C Ir2C 72.6(9) . . ?
C55C C50C Ir2C 120.7(19) . . ?
C50C C51C C52C 108.0 . . ?
C50C C51C C56C 128.5(18) . . ?
C52C C51C C56C 123.5(18) . . ?
C50C C51C Ir2C 69.4(9) . . ?
C52C C51C Ir2C 69.6(9) . . ?
C56C C51C Ir2C 125(3) . . ?
C53C C52C C51C 108.0 . . ?
C53C C52C C57C 125.5(16) . . ?
C51C C52C C57C 126.0(16) . . ?
C53C C52C Ir2C 68.0(10) . . ?
C51C C52C Ir2C 72.4(9) . . ?
C57C C52C Ir2C 118.8(18) . . ?
C52C C53C C49C 108.0 . . ?
C52C C53C C58C 130.5(17) . . ?
C49C C53C C58C 120.9(17) . . ?
C52C C53C Ir2C 73.1(10) . . ?
C49C C53C Ir2C 70.1(9) . . ?
C58C C53C Ir2C 129(3) . . ?
C41D Ir1D C40D 40.4(4) . . ?
C41D Ir1D O1D 161.2(8) . . ?
C40D Ir1D O1D 122.1(9) . . ?
C41D Ir1D O2D 117.6(9) . . ?
C40D Ir1D O2D 157.8(9) . . ?
O1D Ir1D O2D 80.1(8) . . ?
C41D Ir1D C42D 40.1(4) . . ?
C40D Ir1D C42D 67.2(4) . . ?
O1D Ir1D C42D 137.4(8) . . ?
O2D Ir1D C42D 97.3(8) . . ?
C41D Ir1D N1D 101.8(7) . . ?
C40D Ir1D N1D 97.2(7) . . ?
O1D Ir1D N1D 85.6(8) . . ?
O2D Ir1D N1D 83.2(7) . . ?
C42D Ir1D N1D 136.7(8) . . ?
C41D Ir1D C39D 67.0(5) . . ?
C40D Ir1D C39D 39.7(4) . . ?
O1D Ir1D C39D 94.7(8) . . ?
O2D Ir1D C39D 149.5(8) . . ?
C42D Ir1D C39D 66.3(4) . . ?
N1D Ir1D C39D 126.6(7) . . ?
C41D Ir1D C43D 66.7(4) . . ?
C40D Ir1D C43D 66.5(4) . . ?
O1D Ir1D C43D 102.1(8) . . ?
O2D Ir1D C43D 112.2(8) . . ?
C42D Ir1D C43D 39.4(3) . . ?
N1D Ir1D C43D 163.6(7) . . ?
C39D Ir1D C43D 39.2(3) . . ?
O4D Ir2D O3D 86.5(9) . . ?
O4D Ir2D C49D 94.1(8) . . ?
O3D Ir2D C49D 141.6(8) . . ?
O4D Ir2D C53D 115.8(9) . . ?
O3D Ir2D C53D 157.3(9) . . ?
C49D Ir2D C53D 39.0(4) . . ?
O4D Ir2D C50D 109.4(8) . . ?
O3D Ir2D C50D 105.3(8) . . ?
C49D Ir2D C50D 38.7(4) . . ?
C53D Ir2D C50D 64.5(5) . . ?
O4D Ir2D N2D 82.4(8) . 3_667 ?
O3D Ir2D N2D 83.6(8) . 3_667 ?
C49D Ir2D N2D 134.6(8) . 3_667 ?
C53D Ir2D N2D 102.9(8) . 3_667 ?
C50D Ir2D N2D 165.3(8) . 3_667 ?
O4D Ir2D C52D 153.9(8) . . ?
O3D Ir2D C52D 119.5(9) . . ?
C49D Ir2D C52D 64.2(5) . . ?
C53D Ir2D C52D 38.1(4) . . ?
C50D Ir2D C52D 63.4(5) . . ?
N2D Ir2D C52D 102.2(8) 3_667 . ?
O4D Ir2D C51D 146.4(7) . . ?
O3D Ir2D C51D 95.7(8) . . ?
C49D Ir2D C51D 63.9(5) . . ?
C53D Ir2D C51D 63.5(5) . . ?
C50D Ir2D C51D 37.7(4) . . ?
N2D Ir2D C51D 131.3(8) 3_667 . ?
C52D Ir2D C51D 37.4(4) . . ?
C2D C1D C6D 120.0 . . ?
C2D C1D C7D 120(2) . . ?
C6D C1D C7D 119(2) . . ?
C1D C2D C3D 120.0 . . ?
C4D C3D C2D 120.0 . . ?
C3D C4D C5D 120.0 . . ?
C3D C4D C14D 119.8(18) . . ?
C5D C4D C14D 119(2) . . ?
C4D C5D C6D 120.0 . . ?
C5D C6D C1D 120.0 . . ?
C8D C7D C1D 174(4) . . ?
C7D C8D C11D 175(4) . . ?
C9D N1D C13D 120.0 . . ?
C9D N1D Ir1D 118.1(9) . . ?
C13D N1D Ir1D 121.9(10) . . ?
N1D C9D C10D 120.0 . . ?
C11D C10D C9D 120.0 . . ?
C10D C11D C12D 120.0 . . ?
C10D C11D C8D 123(2) . . ?
C12D C11D C8D 117(2) . . ?
C13D C12D C11D 120.0 . . ?
C12D C13D N1D 120.0 . . ?
C15D C14D C4D 171(4) . . ?
C14D C15D C18D 163(6) . . ?
C20D N2D C16D 119(3) . . ?
C20D N2D Ir2D 119(2) . 3_667 ?
C16D N2D Ir2D 121(2) . 3_667 ?
N2D C16D C17D 125(3) . . ?
C16D C17D C18D 114(4) . . ?
C19D C18D C17D 117(3) . . ?
C19D C18D C15D 134(5) . . ?
C17D C18D C15D 109(4) . . ?
C20D C19D C18D 121(4) . . ?
N2D C20D C19D 122(3) . . ?
C38D O1D Ir1D 127.6(18) . . ?
C22D O2D Ir1D 125.5(18) . . ?
C29D O3D Ir2D 131(2) . . ?
C31D O4D Ir2D 124.2(18) . . ?
C22D C21D C30D 123(3) . . ?
C22D C21D C38D 117(3) . . ?
C30D C21D C38D 119(2) . . ?
O2D C22D C21D 127(3) . . ?
O2D C22D C23D 114(2) . . ?
C21D C22D C23D 118(3) . . ?
C24D C23D C28D 121(3) . . ?
C24D C23D C22D 120(3) . . ?
C28D C23D C22D 119(3) . . ?
C23D C24D C25D 120(3) . . ?
C26D C25D C24D 116(3) . . ?
C25D C26D C27D 122(4) . . ?
C28D C27D C26D 123(3) . . ?
C27D C28D C23D 116(3) . . ?
C27D C28D C29D 124(3) . . ?
C23D C28D C29D 119(3) . . ?
O3D C29D C28D 113(3) . . ?
O3D C29D C30D 124(3) . . ?
C28D C29D C30D 123(3) . . ?
C31D C30D C21D 122(3) . . ?
C31D C30D C29D 120(3) . . ?
C21D C30D C29D 118(2) . . ?
C30D C31D O4D 130(3) . . ?
C30D C31D C32D 120(3) . . ?
O4D C31D C32D 110(2) . . ?
C33D C32D C37D 121(3) . . ?
C33D C32D C31D 118(3) . . ?
C37D C32D C31D 121(2) . . ?
C34D C33D C32D 117(4) . . ?
C33D C34D C35D 122(3) . . ?
C36D C35D C34D 122(4) . . ?
C35D C36D C37D 115(4) . . ?
C32D C37D C36D 122(2) . . ?
C32D C37D C38D 116(3) . . ?
C36D C37D C38D 121(3) . . ?
O1D C38D C21D 126(2) . . ?
O1D C38D C37D 113(3) . . ?
C21D C38D C37D 121(3) . . ?
C43D C39D C40D 108.0 . . ?
C43D C39D C44D 126(2) . . ?
C40D C39D C44D 126(2) . . ?
C43D C39D Ir1D 71.0(8) . . ?
C40D C39D Ir1D 68.4(8) . . ?
C44D C39D Ir1D 126(2) . . ?
C41D C40D C39D 108.0 . . ?
C41D C40D C45D 116(3) . . ?
C39D C40D C45D 136(3) . . ?
C41D C40D Ir1D 69.3(8) . . ?
C39D C40D Ir1D 71.9(8) . . ?
C45D C40D Ir1D 128(2) . . ?
C40D C41D C42D 108.0 . . ?
C40D C41D C46D 122(2) . . ?
C42D C41D C46D 129(2) . . ?
C40D C41D Ir1D 70.3(8) . . ?
C42D C41D Ir1D 71.4(8) . . ?
C46D C41D Ir1D 133(2) . . ?
C43D C42D C41D 108.0 . . ?
C43D C42D C47D 131(2) . . ?
C41D C42D C47D 121(2) . . ?
C43D C42D Ir1D 71.7(8) . . ?
C41D C42D Ir1D 68.5(8) . . ?
C47D C42D Ir1D 124.8(18) . . ?
C42D C43D C39D 108.0 . . ?
C42D C43D C48D 122(2) . . ?
C39D C43D C48D 130(2) . . ?
C42D C43D Ir1D 68.9(8) . . ?
C39D C43D Ir1D 69.9(8) . . ?
C48D C43D Ir1D 125.7(17) . . ?
C53D C49D C50D 108.0 . . ?
C53D C49D C54D 125.6(17) . . ?
C50D C49D C54D 126.4(17) . . ?
C53D C49D Ir2D 71.5(9) . . ?
C50D C49D Ir2D 72.6(9) . . ?
C54D C49D Ir2D 121(3) . . ?
C51D C50D C49D 108.0 . . ?
C51D C50D C55D 117.7(17) . . ?
C49D C50D C55D 133.2(17) . . ?
C51D C50D Ir2D 73.3(9) . . ?
C49D C50D Ir2D 68.7(9) . . ?
C55D C50D Ir2D 114(2) . . ?
C50D C51D C52D 108.0 . . ?
C50D C51D C56D 129.0(17) . . ?
C52D C51D C56D 122.7(17) . . ?
C50D C51D Ir2D 69.0(9) . . ?
C52D C51D Ir2D 70.7(9) . . ?
C56D C51D Ir2D 121(2) . . ?
C53D C52D C51D 108.0 . . ?
C53D C52D C57D 126.5(17) . . ?
C51D C52D C57D 123.9(17) . . ?
C53D C52D Ir2D 68.4(9) . . ?
C51D C52D Ir2D 71.9(9) . . ?
C57D C52D Ir2D 114(3) . . ?
C49D C53D C52D 108.0 . . ?
C49D C53D C58D 122.2(17) . . ?
C52D C53D C58D 129.7(17) . . ?
C49D C53D Ir2D 69.5(9) . . ?
C52D C53D Ir2D 73.5(9) . . ?
C58D C53D Ir2D 124(2) . . ?
O2E Ir1E O1E 83.6(8) . . ?
O2E Ir1E C41E 98.2(7) . . ?
O1E Ir1E C41E 120.6(8) . . ?
O2E Ir1E N1E 84.3(7) . . ?
O1E Ir1E N1E 82.7(8) . . ?
C41E Ir1E N1E 156.6(7) . . ?
O2E Ir1E C40E 127.1(7) . . ?
O1E Ir1E C40E 94.0(8) . . ?
C41E Ir1E C40E 39.7(4) . . ?
N1E Ir1E C40E 148.1(7) . . ?
O2E Ir1E C42E 103.8(6) . . ?
O1E Ir1E C42E 159.1(8) . . ?
C41E Ir1E C42E 39.6(4) . . ?
N1E Ir1E C42E 117.2(7) . . ?
C40E Ir1E C42E 65.9(5) . . ?
O2E Ir1E C39E 163.6(7) . . ?
O1E Ir1E C39E 103.3(7) . . ?
C41E Ir1E C39E 65.5(5) . . ?
N1E Ir1E C39E 111.1(6) . . ?
C40E Ir1E C39E 38.7(4) . . ?
C42E Ir1E C39E 64.8(4) . . ?
O2E Ir1E C43E 137.7(7) . . ?
O1E Ir1E C43E 138.7(7) . . ?
C41E Ir1E C43E 65.4(4) . . ?
N1E Ir1E C43E 97.2(6) . . ?
C40E Ir1E C43E 64.9(4) . . ?
C42E Ir1E C43E 38.6(3) . . ?
C39E Ir1E C43E 38.2(3) . . ?
O4E Ir2E C49E 108.0(10) . . ?
O4E Ir2E C53E 146.2(10) . . ?
C49E Ir2E C53E 40.2(3) . . ?
O4E Ir2E O3E 83.5(9) . . ?
C49E Ir2E O3E 162.2(8) . . ?
C53E Ir2E O3E 130.2(10) . . ?
O4E Ir2E C50E 95.9(9) . . ?
C49E Ir2E C50E 39.9(4) . . ?
C53E Ir2E C50E 66.5(5) . . ?
O3E Ir2E C50E 127.5(8) . . ?
O4E Ir2E C52E 157.3(9) . . ?
C49E Ir2E C52E 66.2(5) . . ?
C53E Ir2E C52E 39.2(4) . . ?
O3E Ir2E C52E 97.9(9) . . ?
C50E Ir2E C52E 65.3(6) . . ?
O4E Ir2E C51E 118.9(8) . . ?
C49E Ir2E C51E 65.9(5) . . ?
C53E Ir2E C51E 65.5(6) . . ?
O3E Ir2E C51E 96.8(9) . . ?
C50E Ir2E C51E 38.7(4) . . ?
C52E Ir2E C51E 38.4(5) . . ?
O4E Ir2E N2E 82.1(8) . 3_665 ?
C49E Ir2E N2E 111.3(8) . 3_665 ?
C53E Ir2E N2E 98.4(7) . 3_665 ?
O3E Ir2E N2E 83.2(8) . 3_665 ?
C50E Ir2E N2E 149.0(9) . 3_665 ?
C52E Ir2E N2E 120.6(9) . 3_665 ?
C51E Ir2E N2E 158.9(9) . 3_665 ?
C2E C1E C6E 120.0 . . ?
C2E C1E C7E 122(2) . . ?
C6E C1E C7E 118(2) . . ?
C1E C2E C3E 120.0 . . ?
C4E C3E C2E 120.0 . . ?
C5E C4E C3E 120.0 . . ?
C5E C4E C14E 120.0(19) . . ?
C3E C4E C14E 120(2) . . ?
C4E C5E C6E 120.0 . . ?
C5E C6E C1E 120.0 . . ?
C8E C7E C1E 171(3) . . ?
C7E C8E C11E 177(4) . . ?
C9E N1E C13E 120.0 . . ?
C9E N1E Ir1E 119.2(10) . . ?
C13E N1E Ir1E 120.5(10) . . ?
C10E C9E N1E 120.0 . . ?
C9E C10E C11E 120.0 . . ?
C12E C11E C10E 120.0 . . ?
C12E C11E C8E 119(2) . . ?
C10E C11E C8E 121(2) . . ?
C11E C12E C13E 120.0 . . ?
C12E C13E N1E 120.0 . . ?
C15E C14E C4E 175(3) . . ?
C14E C15E C18E 179(4) . . ?
C16E N2E C20E 128(3) . . ?
C16E N2E Ir2E 118(2) . 3_665 ?
C20E N2E Ir2E 114(2) . 3_665 ?
N2E C16E C17E 117(4) . . ?
C18E C17E C16E 121(3) . . ?
C15E C18E C17E 121(3) . . ?
C15E C18E C19E 115(3) . . ?
C17E C18E C19E 123(3) . . ?
C18E C19E C20E 109(3) . . ?
N2E C20E C19E 122(3) . . ?
C38E O1E Ir1E 122.4(17) . . ?
C22E O2E Ir1E 135(2) . . ?
C29E O3E Ir2E 123(2) . . ?
C31E O4E Ir2E 121.0(18) . . ?
C38E C21E C30E 121(2) . . ?
C38E C21E C22E 120(2) . . ?
C30E C21E C22E 118(3) . . ?
O2E C22E C23E 125(3) . . ?
O2E C22E C21E 120(3) . . ?
C23E C22E C21E 114(2) . . ?
C28E C23E C22E 128(3) . . ?
C28E C23E C24E 118(3) . . ?
C22E C23E C24E 113(2) . . ?
C25E C24E C23E 121(3) . . ?
C24E C25E C26E 119(3) . . ?
C27E C26E C25E 119(3) . . ?
C26E C27E C28E 123(3) . . ?
C23E C28E C27E 119(3) . . ?
C23E C28E C29E 115(3) . . ?
C27E C28E C29E 126(2) . . ?
O3E C29E C30E 132(3) . . ?
O3E C29E C28E 109(2) . . ?
C30E C29E C28E 119(3) . . ?
C29E C30E C21E 124(3) . . ?
C29E C30E C31E 114(2) . . ?
C21E C30E C31E 122(2) . . ?
O4E C31E C30E 131(3) . . ?
O4E C31E C32E 112(2) . . ?
C30E C31E C32E 116(2) . . ?
C37E C32E C33E 122(3) . . ?
C37E C32E C31E 117(3) . . ?
C33E C32E C31E 120(3) . . ?
C32E C33E C34E 115(3) . . ?
C35E C34E C33E 121(3) . . ?
C34E C35E C36E 123(4) . . ?
C35E C36E C37E 119(4) . . ?
C32E C37E C38E 126(3) . . ?
C32E C37E C36E 119(3) . . ?
C38E C37E C36E 115(3) . . ?
O1E C38E C21E 128(3) . . ?
O1E C38E C37E 115(2) . . ?
C21E C38E C37E 116(2) . . ?
C40E C39E C43E 108.0 . . ?
C40E C39E C44E 127.3(14) . . ?
C43E C39E C44E 124.7(14) . . ?
C40E C39E Ir1E 68.3(8) . . ?
C43E C39E Ir1E 71.1(8) . . ?
C44E C39E Ir1E 127.1(17) . . ?
C39E C40E C41E 108.0 . . ?
C39E C40E C45E 131.2(16) . . ?
C41E C40E C45E 120.8(16) . . ?
C39E C40E Ir1E 72.9(8) . . ?
C41E C40E Ir1E 68.9(8) . . ?
C45E C40E Ir1E 123(2) . . ?
C42E C41E C40E 108.0 . . ?
C42E C41E C46E 124.7(16) . . ?
C40E C41E C46E 126.3(16) . . ?
C42E C41E Ir1E 71.7(8) . . ?
C40E C41E Ir1E 71.5(9) . . ?
C46E C41E Ir1E 131(2) . . ?
C41E C42E C43E 108.0 . . ?
C41E C42E C47E 127.1(15) . . ?
C43E C42E C47E 124.9(15) . . ?
C41E C42E Ir1E 68.7(8) . . ?
C43E C42E Ir1E 72.9(8) . . ?
C47E C42E Ir1E 125.6(19) . . ?
C42E C43E C39E 108.0 . . ?
C42E C43E C48E 131.2(15) . . ?
C39E C43E C48E 120.1(16) . . ?
C42E C43E Ir1E 68.5(8) . . ?
C39E C43E Ir1E 70.8(8) . . ?
C48E C43E Ir1E 118.8(18) . . ?
C50E C49E C53E 108.0 . . ?
C50E C49E C54E 128(2) . . ?
C53E C49E C54E 123.3(19) . . ?
C50E C49E Ir2E 72.3(10) . . ?
C53E C49E Ir2E 70.8(10) . . ?
C54E C49E Ir2E 128(3) . . ?
C51E C50E C49E 108.0 . . ?
C51E C50E C55E 121.3(18) . . ?
C49E C50E C55E 130.6(18) . . ?
C51E C50E Ir2E 72.9(10) . . ?
C49E C50E Ir2E 67.9(9) . . ?
C55E C50E Ir2E 123(3) . . ?
C50E C51E C52E 108.0 . . ?
C50E C51E C56E 130.3(17) . . ?
C52E C51E C56E 121.7(18) . . ?
C50E C51E Ir2E 68.4(10) . . ?
C52E C51E Ir2E 70.1(9) . . ?
C56E C51E Ir2E 128(2) . . ?
C53E C52E C51E 108.0 . . ?
C53E C52E C57E 125.1(17) . . ?
C51E C52E C57E 126.9(17) . . ?
C53E C52E Ir2E 67.6(9) . . ?
C51E C52E Ir2E 71.6(9) . . ?
C57E C52E Ir2E 126(3) . . ?
C52E C53E C49E 108.0 . . ?
C52E C53E C58E 131.4(18) . . ?
C49E C53E C58E 120.6(18) . . ?
C52E C53E Ir2E 73.2(10) . . ?
C49E C53E Ir2E 68.9(10) . . ?
C58E C53E Ir2E 125(3) . . ?
O2F Ir1F O1F 82.2(8) . . ?
O2F Ir1F C40F 101.4(8) . . ?
O1F Ir1F C40F 157.7(10) . . ?
O2F Ir1F C39F 134.6(8) . . ?
O1F Ir1F C39F 143.1(9) . . ?
C40F Ir1F C39F 39.3(4) . . ?
O2F Ir1F N1F 82.3(8) . . ?
O1F Ir1F N1F 81.9(9) . . ?
C40F Ir1F N1F 120.3(9) . . ?
C39F Ir1F N1F 99.0(8) . . ?
O2F Ir1F C41F 99.5(8) . . ?
O1F Ir1F C41F 119.0(10) . . ?
C40F Ir1F C41F 38.8(5) . . ?
C39F Ir1F C41F 64.8(5) . . ?
N1F Ir1F C41F 159.1(9) . . ?
O2F Ir1F C43F 163.0(8) . . ?
O1F Ir1F C43F 107.1(9) . . ?
C40F Ir1F C43F 64.7(5) . . ?
C39F Ir1F C43F 38.4(4) . . ?
N1F Ir1F C43F 112.6(8) . . ?
C41F Ir1F C43F 63.6(6) . . ?
O2F Ir1F C42F 129.0(8) . . ?
O1F Ir1F C42F 96.3(10) . . ?
C40F Ir1F C42F 64.1(6) . . ?
C39F Ir1F C42F 63.9(5) . . ?
N1F Ir1F C42F 148.3(8) . . ?
C41F Ir1F C42F 37.8(5) . . ?
C43F Ir1F C42F 37.6(4) . . ?
C52F Ir2F O3F 124.4(11) . . ?
C52F Ir2F C51F 40.9(5) . . ?
O3F Ir2F C51F 163.6(11) . . ?
C52F Ir2F O4F 89.7(10) . . ?
O3F Ir2F O4F 81.2(8) . . ?
C51F Ir2F O4F 103.3(11) . . ?
C52F Ir2F C53F 40.3(5) . . ?
O3F Ir2F C53F 96.9(10) . . ?
C51F Ir2F C53F 66.8(6) . . ?
O4F Ir2F C53F 116.0(11) . . ?
C52F Ir2F N2F 150.7(10) . 3_667 ?
O3F Ir2F N2F 81.7(9) . 3_667 ?
C51F Ir2F N2F 114.5(10) . 3_667 ?
O4F Ir2F N2F 80.9(10) . 3_667 ?
C53F Ir2F N2F 162.7(9) . 3_667 ?
C52F Ir2F C50F 66.1(6) . . ?
O3F Ir2F C50F 137.4(11) . . ?
C51F Ir2F C50F 38.8(5) . . ?
O4F Ir2F C50F 141.2(11) . . ?
C53F Ir2F C50F 64.4(6) . . ?
N2F Ir2F C50F 105.1(9) 3_667 . ?
C52F Ir2F C49F 65.6(6) . . ?
O3F Ir2F C49F 104.4(10) . . ?
C51F Ir2F C49F 64.7(6) . . ?
O4F Ir2F C49F 153.5(10) . . ?
C53F Ir2F C49F 38.1(4) . . ?
N2F Ir2F C49F 125.4(8) 3_667 . ?
C50F Ir2F C49F 37.5(5) . . ?
C2F C1F C6F 120.0 . . ?
C2F C1F C7F 119.4(19) . . ?
C6F C1F C7F 120(2) . . ?
C3F C2F C1F 120.0 . . ?
C4F C3F C2F 120.0 . . ?
C3F C4F C5F 120.0 . . ?
C3F C4F C14F 122(2) . . ?
C5F C4F C14F 118(2) . . ?
C4F C5F C6F 120.0 . . ?
C5F C6F C1F 120.0 . . ?
C8F C7F C1F 179(4) . . ?
C7F C8F C11F 177(4) . . ?
C9F N1F C13F 120.0 . . ?
C9F N1F Ir1F 119.0(12) . . ?
C13F N1F Ir1F 121.0(11) . . ?
C10F C9F N1F 120.0 . . ?
C9F C10F C11F 120.0 . . ?
C12F C11F C10F 120.0 . . ?
C12F C11F C8F 123(2) . . ?
C10F C11F C8F 117(2) . . ?
C11F C12F C13F 120.0 . . ?
C12F C13F N1F 120.0 . . ?
C15F C14F C4F 173(4) . . ?
C14F C15F C18F 166(5) . . ?
C16F N2F C20F 120.0 . . ?
C16F N2F Ir2F 119.2(12) . 3_667 ?
C20F N2F Ir2F 120.4(12) . 3_667 ?
C17F C16F N2F 120.0 . . ?
C16F C17F C18F 120.0 . . ?
C15F C18F C17F 114(3) . . ?
C15F C18F C19F 124(3) . . ?
C17F C18F C19F 120.0 . . ?
C20F C19F C18F 120.0 . . ?
C19F C20F N2F 120.0 . . ?
C38F O1F Ir1F 127(2) . . ?
C22F O2F Ir1F 129.6(18) . . ?
C29F O3F Ir2F 133.2(18) . . ?
C31F O4F Ir2F 127(2) . . ?
C30F C21F C38F 126(3) . . ?
C30F C21F C22F 119(2) . . ?
C38F C21F C22F 116(3) . . ?
O2F C22F C21F 127(2) . . ?
O2F C22F C23F 121(2) . . ?
C21F C22F C23F 112(2) . . ?
C28F C23F C24F 120(2) . . ?
C28F C23F C22F 127(2) . . ?
C24F C23F C22F 113(2) . . ?
C25F C24F C23F 121(3) . . ?
C24F C25F C26F 118(2) . . ?
C27F C26F C25F 116(2) . . ?
C26F C27F C28F 122(3) . . ?
C23F C28F C27F 123(3) . . ?
C23F C28F C29F 116(2) . . ?
C27F C28F C29F 122(3) . . ?
O3F C29F C30F 117(2) . . ?
O3F C29F C28F 117(2) . . ?
C30F C29F C28F 125(3) . . ?
C29F C30F C21F 120(2) . . ?
C29F C30F C31F 122(3) . . ?
C21F C30F C31F 117(3) . . ?
O4F C31F C30F 131(3) . . ?
O4F C31F C32F 112(3) . . ?
C30F C31F C32F 117(3) . . ?
C37F C32F C33F 121(3) . . ?
C37F C32F C31F 123(3) . . ?
C33F C32F C31F 114(3) . . ?
C34F C33F C32F 118(4) . . ?
C33F C34F C35F 120(3) . . ?
C36F C35F C34F 122(3) . . ?
C35F C36F C37F 114(4) . . ?
C32F C37F C36F 124(3) . . ?
C32F C37F C38F 120(3) . . ?
C36F C37F C38F 115(3) . . ?
O1F C38F C21F 130(3) . . ?
O1F C38F C37F 114(3) . . ?
C21F C38F C37F 115(3) . . ?
C40F C39F C43F 108.0 . . ?
C40F C39F C44F 124.2(19) . . ?
C43F C39F C44F 125.3(17) . . ?
C40F C39F Ir1F 69.8(11) . . ?
C43F C39F Ir1F 73.5(10) . . ?
C44F C39F Ir1F 136(3) . . ?
C39F C40F C41F 108.0 . . ?
C39F C40F C45F 132.8(16) . . ?
C41F C40F C45F 119.1(17) . . ?
C39F C40F Ir1F 70.9(11) . . ?
C41F C40F Ir1F 73.0(11) . . ?
C45F C40F Ir1F 125(3) . . ?
C42F C41F C40F 108.0 . . ?
C42F C41F C46F 124.4(18) . . ?
C40F C41F C46F 127.5(17) . . ?
C42F C41F Ir1F 73.1(10) . . ?
C40F C41F Ir1F 68.2(10) . . ?
C46F C41F Ir1F 121(3) . . ?
C43F C42F C41F 108.0 . . ?
C43F C42F C47F 125.0(17) . . ?
C41F C42F C47F 126.9(16) . . ?
C43F C42F Ir1F 70.1(11) . . ?
C41F C42F Ir1F 69.1(10) . . ?
C47F C42F Ir1F 123(3) . . ?
C42F C43F C39F 108.0 . . ?
C42F C43F C48F 131.6(17) . . ?
C39F C43F C48F 120.4(17) . . ?
C42F C43F Ir1F 72.3(11) . . ?
C39F C43F Ir1F 68.1(10) . . ?
C48F C43F Ir1F 125(2) . . ?
C50F C49F C53F 108.0 . . ?
C50F C49F C54F 126(2) . . ?
C53F C49F C54F 124(2) . . ?
C50F C49F Ir2F 70.2(10) . . ?
C53F C49F Ir2F 66.6(11) . . ?
C54F C49F Ir2F 115(3) . . ?
C49F C50F C51F 108.0 . . ?
C49F C50F C55F 131(2) . . ?
C51F C50F C55F 121(2) . . ?
C49F C50F Ir2F 72.4(9) . . ?
C51F C50F Ir2F 65.4(11) . . ?
C55F C50F Ir2F 127(3) . . ?
C50F C51F C52F 108.0 . . ?
C50F C51F C56F 128(2) . . ?
C52F C51F C56F 123(2) . . ?
C50F C51F Ir2F 75.8(13) . . ?
C52F C51F Ir2F 67.4(12) . . ?
C56F C51F Ir2F 133(4) . . ?
C51F C52F C53F 108.0 . . ?
C51F C52F C57F 128(2) . . ?
C53F C52F C57F 124(2) . . ?
C51F C52F Ir2F 71.7(11) . . ?
C53F C52F Ir2F 73.9(11) . . ?
C57F C52F Ir2F 118(2) . . ?
C52F C53F C49F 108.0 . . ?
C52F C53F C58F 132.1(18) . . ?
C49F C53F C58F 119.8(18) . . ?
C52F C53F Ir2F 65.8(11) . . ?
C49F C53F Ir2F 75.3(13) . . ?
C58F C53F Ir2F 127(2) . . ?
O2T S1T O3T 118.6(16) . . ?
O2T S1T O1T 117.6(14) . . ?
O3T S1T O1T 114.2(15) . . ?
O2T S1T C1T 100.9(12) . . ?
O3T S1T C1T 99.8(14) . . ?
O1T S1T C1T 100.7(13) . . ?
F3T C1T F2T 102(2) . . ?
F3T C1T F1T 110(2) . . ?
F2T C1T F1T 100(2) . . ?
F3T C1T S1T 116(2) . . ?
F2T C1T S1T 113.5(19) . . ?
F1T C1T S1T 113.4(19) . . ?
O5T S2T O6T 116.0(19) . . ?
O5T S2T O4T 120.8(19) . . ?
O6T S2T O4T 115.9(19) . . ?
O5T S2T C2T 102.0(15) . . ?
O6T S2T C2T 94.5(17) . . ?
O4T S2T C2T 100.4(16) . . ?
F6T C2T F5T 105(2) . . ?
F6T C2T F4T 113(3) . . ?
F5T C2T F4T 100(2) . . ?
F6T C2T S2T 115(2) . . ?
F5T C2T S2T 111(2) . . ?
F4T C2T S2T 111(2) . . ?
O8T S3T O9T 120(2) . . ?
O8T S3T O7T 118(2) . . ?
O9T S3T O7T 115.4(18) . . ?
O8T S3T C3T 98.2(16) . . ?
O9T S3T C3T 94.4(17) . . ?
O7T S3T C3T 103.4(16) . . ?
F9T C3T F8T 102(2) . . ?
F9T C3T F7T 114(3) . . ?
F8T C3T F7T 100(2) . . ?
F9T C3T S3T 114(2) . . ?
F8T C3T S3T 115(2) . . ?
F7T C3T S3T 111(2) . . ?
O11T S4T O12T 121(2) . . ?
O11T S4T O10T 119(2) . . ?
O12T S4T O10T 113.7(19) . . ?
O11T S4T C4T 97.6(17) . . ?
O12T S4T C4T 97.5(18) . . ?
O10T S4T C4T 100.0(15) . . ?
F12T C4T F10T 113(3) . . ?
F12T C4T F11T 99(2) . . ?
F10T C4T F11T 99(2) . . ?
F12T C4T S4T 118(2) . . ?
F10T C4T S4T 112(2) . . ?
F11T C4T S4T 112(2) . . ?
O14T S5T O15T 118(2) . . ?
O14T S5T O13T 121(2) . . ?
O15T S5T O13T 113.6(18) . . ?
O14T S5T C5T 98.7(17) . . ?
O15T S5T C5T 98.7(14) . . ?
O13T S5T C5T 100.5(14) . . ?
F15T C5T F13T 115(3) . . ?
F15T C5T F14T 99(2) . . ?
F13T C5T F14T 96(2) . . ?
F15T C5T S5T 116(2) . . ?
F13T C5T S5T 113(2) . . ?
F14T C5T S5T 116(2) . . ?
O17T S6T O18T 118.7(18) . . ?
O17T S6T O16T 117.7(16) . . ?
O18T S6T O16T 119.2(18) . . ?
O17T S6T C6T 97.9(14) . . ?
O18T S6T C6T 94.0(15) . . ?
O16T S6T C6T 99.5(15) . . ?
F18T C6T F16T 119(3) . . ?
F18T C6T F17T 104(2) . . ?
F16T C6T F17T 103(2) . . ?
F18T C6T S6T 110(2) . . ?
F16T C6T S6T 110(2) . . ?
F17T C6T S6T 111(2) . . ?
O20T S7T O21T 109(2) . . ?
O20T S7T O19T 111(2) . . ?
O21T S7T O19T 108(2) . . ?
O20T S7T C7T 110(2) . . ?
O21T S7T C7T 112(2) . . ?
O19T S7T C7T 105.7(19) . . ?
F21T C7T F19T 108(2) . . ?
F21T C7T F20T 110(2) . . ?
F19T C7T F20T 108(2) . . ?
F21T C7T S7T 114(2) . . ?
F19T C7T S7T 113(2) . . ?
F20T C7T S7T 104(2) . . ?
O22T S8T O24T 108(3) . . ?
O22T S8T O23T 109(3) . . ?
O24T S8T O23T 108(3) . . ?
O22T S8T C8T 116(3) . . ?
O24T S8T C8T 109(2) . . ?
O23T S8T C8T 107(2) . . ?
F24T C8T F23T 113(3) . . ?
F24T C8T F22T 110(3) . . ?
F23T C8T F22T 111(3) . . ?
F24T C8T S8T 110(2) . . ?
F23T C8T S8T 107(2) . . ?
F22T C8T S8T 105(2) . . ?
O26T S9T O27T 117(2) . . ?
O26T S9T O25T 117(2) . . ?
O27T S9T O25T 114(2) . . ?
O26T S9T C9T 99(3) . 1_455 ?
O27T S9T C9T 91(3) . 1_455 ?
O25T S9T C9T 116(4) . 1_455 ?
F27T C9T F25T 113(3) . . ?
F27T C9T F26T 102(3) . . ?
F25T C9T F26T 98(3) . . ?
F27T C9T S9T 104(5) . 1_655 ?
F25T C9T S9T 113(5) . 1_655 ?
F26T C9T S9T 127(6) . 1_655 ?

_refine_diff_density_max         7.496
_refine_diff_density_min         -3.370
_refine_diff_density_rms         0.329



####################################################################### 
# 
# 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_P-1_sq
_database_code_depnum_ccdc_archive 'CCDC 1509258'
_audit_update_record             
;
2016-10-11 deposited with the CCDC.
2016-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C348 H288 F36 Ir12 N12 O60 S18'
_chemical_formula_weight         9165.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 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 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1218 0.1207 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.2566 7.8248 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   29.999(6)
_cell_length_b                   41.049(8)
_cell_length_c                   41.779(8)
_cell_angle_alpha                62.53(3)
_cell_angle_beta                 86.58(3)
_cell_angle_gamma                74.26(3)
_cell_volume                     43806(20)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    223723
_cell_measurement_theta_min      1.294
_cell_measurement_theta_max      23.500

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_F_000             17904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    3.628
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.409
_exptl_absorpt_correction_T_max  0.502
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            223723
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         1.294
_diffrn_reflns_theta_max         23.500
_diffrn_reflns_theta_full        23.500
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measured_fraction_theta_full 0.885
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_Laue_measured_fraction_full 0.885
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_point_group_measured_fraction_full 0.885
_reflns_number_total             120097
_reflns_number_gt                92910
_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       'PAL BL2D-SMDC Program'
_computing_cell_refinement       HKL3000
_computing_data_reduction        HKL3000
_computing_structure_solution    SHELXS
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    'Diamond 3'
_computing_publication_material  WinGX
_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)+(0.2000P)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         120097
_refine_ls_number_parameters     7927
_refine_ls_number_restraints     10521
_refine_ls_R_factor_all          0.1491
_refine_ls_R_factor_gt           0.1262
_refine_ls_wR_factor_ref         0.4164
_refine_ls_wR_factor_gt          0.3832
_refine_ls_goodness_of_fit_ref   1.850
_refine_ls_restrained_S_all      1.795
_refine_ls_shift/su_max          0.004
_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
Ir1A Ir 0.12643(2) 0.02599(2) 0.81365(2) 0.04532(18) Uani 1 1 d . . . . .
Ir2A Ir 0.17110(5) 0.32257(3) 1.06477(3) 0.1024(5) Uani 1 1 d . . . . .
Ir3A Ir 0.00454(3) 0.51647(2) 0.89390(2) 0.0551(2) Uani 1 1 d . . . . .
Ir4A Ir -0.01248(3) 0.22329(2) 0.63070(2) 0.04954(19) Uani 1 1 d . . . . .
S1A S 0.18041(17) 0.13374(17) 0.97552(15) 0.0571(12) Uani 1 1 d . U . . .
C1A C 0.2146(6) 0.1160(5) 0.9509(5) 0.046(4) Uani 1 1 d . U . . .
C2A C 0.2606(6) 0.1217(6) 0.9488(5) 0.052(5) Uani 1 1 d . U . . .
H2A H 0.2844 0.1151 0.9351 0.062 Uiso 1 1 calc R U . . .
C3A C 0.2636(6) 0.1381(6) 0.9699(6) 0.059(5) Uani 1 1 d . U . . .
H3A H 0.2924 0.1413 0.9745 0.071 Uiso 1 1 calc R U . . .
C4A C 0.2246(7) 0.1502(6) 0.9845(6) 0.054(5) Uani 1 1 d . U . . .
C5A C 0.1990(7) 0.0999(6) 0.9315(5) 0.050(4) Uani 1 1 d . U . . .
C6A C 0.1859(8) 0.0859(7) 0.9156(6) 0.061(5) Uani 1 1 d . U . . .
N1A N 0.1431(5) 0.0498(4) 0.8454(4) 0.041(3) Uani 1 1 d . U . . .
C7A C 0.1872(7) 0.0520(7) 0.8460(6) 0.060(5) Uani 1 1 d . U . . .
H7A H 0.2086 0.0453 0.8309 0.073 Uiso 1 1 calc R U . . .
C8A C 0.2012(6) 0.0643(5) 0.8693(5) 0.045(4) Uani 1 1 d . U . . .
H8A H 0.2317 0.0669 0.8690 0.054 Uiso 1 1 calc R U . . .
C9A C 0.1712(6) 0.0725(6) 0.8924(5) 0.048(4) Uani 1 1 d . U . . .
C10A C 0.1245(8) 0.0736(6) 0.8889(5) 0.055(5) Uani 1 1 d . U . . .
H10A H 0.1019 0.0834 0.9015 0.066 Uiso 1 1 calc R U . . .
C11A C 0.1117(6) 0.0600(5) 0.8664(4) 0.045(4) Uani 1 1 d . U . . .
H11A H 0.0810 0.0579 0.8659 0.053 Uiso 1 1 calc R U . . .
C12A C 0.2154(8) 0.1727(8) 1.0012(6) 0.071(6) Uani 1 1 d . U . . .
C13A C 0.2094(9) 0.1967(9) 1.0127(7) 0.079(7) Uani 1 1 d . U . . .
N2A N 0.1824(5) 0.2811(4) 1.0465(4) 0.077(6) Uani 1 1 d G U . . .
C14A C 0.1519(5) 0.2589(5) 1.0532(4) 0.091(8) Uani 1 1 d G U . . .
H14A H 0.1245 0.2634 1.0650 0.109 Uiso 1 1 calc R U . . .
C15A C 0.1614(5) 0.2303(5) 1.0427(5) 0.094(8) Uani 1 1 d G U . . .
H15A H 0.1405 0.2152 1.0473 0.112 Uiso 1 1 calc R U . . .
C16A C 0.2015(5) 0.2238(4) 1.0256(4) 0.068(6) Uani 1 1 d G U . . .
C17A C 0.2320(4) 0.2460(4) 1.0189(4) 0.065(5) Uani 1 1 d G U . . .
H17A H 0.2594 0.2415 1.0071 0.077 Uiso 1 1 calc R U . . .
C18A C 0.2225(5) 0.2746(4) 1.0294(4) 0.087(7) Uani 1 1 d G U . . .
H18A H 0.2434 0.2897 1.0248 0.105 Uiso 1 1 calc R U . . .
S2A S 0.0104(2) 0.39009(15) 0.73911(15) 0.0590(12) Uani 1 1 d . U . . .
C19A C 0.0471(6) 0.4152(5) 0.7421(5) 0.048(4) Uani 1 1 d . U . . .
C20A C 0.0816(8) 0.4156(5) 0.7197(6) 0.057(5) Uani 1 1 d . U . . .
H20A H 0.1048 0.4282 0.7174 0.069 Uiso 1 1 calc R U . . .
C21A C 0.0802(8) 0.3942(7) 0.6988(6) 0.063(5) Uani 1 1 d . U . . .
H21A H 0.1016 0.3919 0.6817 0.076 Uiso 1 1 calc R U . . .
C22A C 0.0449(9) 0.3793(5) 0.7077(5) 0.064(6) Uani 1 1 d . U . . .
C23A C 0.0390(7) 0.4318(5) 0.7640(6) 0.056(5) Uani 1 1 d . U . . .
C24A C 0.0307(8) 0.4457(6) 0.7850(7) 0.063(5) Uani 1 1 d . U . . .
N3A N 0.0109(5) 0.4956(5) 0.8559(5) 0.054(4) Uani 1 1 d . U . . .
C25A C 0.0434(9) 0.4990(6) 0.8353(6) 0.064(6) Uani 1 1 d . U . . .
H25A H 0.0641 0.5121 0.8369 0.077 Uiso 1 1 calc R U . . .
C26A C 0.0523(8) 0.4838(6) 0.8080(6) 0.056(5) Uani 1 1 d . U . . .
H26A H 0.0749 0.4894 0.7908 0.067 Uiso 1 1 calc R U . . .
C27A C 0.0250(8) 0.4616(7) 0.8103(7) 0.067(6) Uani 1 1 d . U . . .
C28A C -0.0094(9) 0.4555(7) 0.8352(7) 0.076(7) Uani 1 1 d . U . . .
H28A H -0.0278 0.4393 0.8367 0.091 Uiso 1 1 calc R U . . .
C29A C -0.0169(8) 0.4727(7) 0.8575(7) 0.069(6) Uani 1 1 d . U . . .
H29A H -0.0408 0.4690 0.8737 0.083 Uiso 1 1 calc R U . . .
C30A C 0.0320(9) 0.3566(6) 0.6945(6) 0.067(6) Uani 1 1 d . U . . .
C31A C 0.0180(8) 0.3385(7) 0.6841(6) 0.063(5) Uani 1 1 d . U . . .
N4A N -0.0032(7) 0.2623(5) 0.6487(5) 0.066(5) Uani 1 1 d . U . . .
C32A C -0.0314(8) 0.2729(6) 0.6702(6) 0.061(5) Uani 1 1 d . U . . .
H32A H -0.0572 0.2626 0.6778 0.074 Uiso 1 1 calc R U . . .
C33A C -0.0257(7) 0.2975(5) 0.6820(5) 0.054(5) Uani 1 1 d . U . . .
H33A H -0.0469 0.3038 0.6974 0.065 Uiso 1 1 calc R U . . .
C34A C 0.0106(7) 0.3130(6) 0.6716(5) 0.056(5) Uani 1 1 d . U . . .
C35A C 0.0442(8) 0.3017(6) 0.6486(6) 0.062(5) Uani 1 1 d . U . . .
H35A H 0.0714 0.3103 0.6425 0.074 Uiso 1 1 calc R U . . .
C36A C 0.0345(8) 0.2778(6) 0.6363(6) 0.062(5) Uani 1 1 d . U . . .
H36A H 0.0534 0.2720 0.6196 0.075 Uiso 1 1 calc R U . . .
O1A O 0.0631(4) 0.0659(4) 0.8031(3) 0.046(3) Uani 1 1 d . U . . .
O2A O 0.1461(4) 0.0714(4) 0.7730(3) 0.050(3) Uani 1 1 d . U . . .
O7A O 0.0735(5) 0.4891(4) 0.9059(4) 0.055(3) Uani 1 1 d . U . . .
O8A O -0.0052(5) 0.4651(4) 0.9308(4) 0.064(4) Uani 1 1 d . U . . .
C37A C 0.0703(6) 0.1153(5) 0.7446(5) 0.044(4) Uani 1 1 d . U . . .
C38A C 0.1192(7) 0.1030(6) 0.7465(5) 0.054(4) Uani 1 1 d . U . . .
C39A C 0.1449(6) 0.1266(5) 0.7189(5) 0.048(4) Uani 1 1 d . U . . .
C40A C 0.1932(7) 0.1163(6) 0.7259(6) 0.058(5) Uani 1 1 d . U . . .
H40A H 0.2082 0.0942 0.7473 0.070 Uiso 1 1 calc R U . . .
C41A C 0.2192(10) 0.1394(8) 0.7007(8) 0.090(8) Uani 1 1 d . U . . .
H41A H 0.2518 0.1332 0.7051 0.108 Uiso 1 1 calc R U . . .
C42A C 0.1956(9) 0.1721(8) 0.6686(8) 0.087(8) Uani 1 1 d . U . . .
H42A H 0.2135 0.1865 0.6509 0.104 Uiso 1 1 calc R U . . .
C43A C 0.1472(9) 0.1838(9) 0.6619(7) 0.087(8) Uani 1 1 d . U . . .
H43A H 0.1312 0.2066 0.6416 0.104 Uiso 1 1 calc R U . . .
C44A C 0.1230(7) 0.1570(6) 0.6896(6) 0.057(5) Uani 1 1 d . U . . .
C45A C 0.0716(6) 0.1678(6) 0.6837(5) 0.049(4) Uani 1 1 d . U . . .
C46A C 0.0495(7) 0.1485(5) 0.7120(5) 0.047(4) Uani 1 1 d . U . . .
C47A C -0.0043(6) 0.1651(5) 0.7086(5) 0.043(4) Uani 1 1 d . U . . .
C48A C -0.0294(7) 0.1452(6) 0.7402(5) 0.052(4) Uani 1 1 d . U . . .
C49A C -0.0738(8) 0.1582(7) 0.7401(7) 0.069(6) Uani 1 1 d . U . . .
H49A H -0.0887 0.1817 0.7199 0.083 Uiso 1 1 calc R U . . .
C50A C -0.1040(7) 0.1393(7) 0.7694(6) 0.067(6) Uani 1 1 d . U . . .
H50A H -0.1369 0.1485 0.7672 0.081 Uiso 1 1 calc R U . . .
C51A C -0.0786(8) 0.1065(7) 0.8004(6) 0.065(5) Uani 1 1 d . U . . .
H51A H -0.0944 0.0938 0.8208 0.078 Uiso 1 1 calc R U . . .
C52A C -0.0287(6) 0.0926(5) 0.8009(5) 0.047(4) Uani 1 1 d . U . . .
H52A H -0.0121 0.0705 0.8216 0.056 Uiso 1 1 calc R U . . .
C53A C -0.0051(6) 0.1107(5) 0.7721(5) 0.044(4) Uani 1 1 d . U . . .
C54A C 0.0449(7) 0.0959(6) 0.7745(5) 0.048(4) Uani 1 1 d . U . . .
O3A O 0.0551(5) 0.1964(4) 0.6527(4) 0.061(4) Uani 1 1 d . U . . .
O4A O -0.0306(4) 0.1942(4) 0.6828(3) 0.052(3) Uani 1 1 d . U . . .
O5A O 0.1029(8) 0.3379(5) 1.0437(5) 0.104(7) Uani 1 1 d . U . . .
O6A O 0.1784(7) 0.3561(5) 1.0148(5) 0.091(6) Uani 1 1 d . U . . .
C55A C 0.1053(8) 0.3960(5) 0.9866(6) 0.062(6) Uani 1 1 d . U . . .
C56A C 0.0809(8) 0.3700(6) 1.0157(6) 0.063(5) Uani 1 1 d . U . . .
C57A C 0.0327(9) 0.3768(6) 1.0161(6) 0.059(5) Uani 1 1 d . U . . .
C58A C 0.0091(12) 0.3513(7) 1.0420(8) 0.093(9) Uani 1 1 d . U . . .
H58A H 0.0263 0.3269 1.0598 0.112 Uiso 1 1 calc R U . . .
C59A C -0.0366(13) 0.3616(9) 1.0412(9) 0.098(8) Uani 1 1 d . U . . .
H59A H -0.0506 0.3454 1.0609 0.118 Uiso 1 1 calc R U . . .
C60A C -0.0687(11) 0.3969(7) 1.0115(7) 0.080(7) Uani 1 1 d . U . . .
H60A H -0.1017 0.4037 1.0111 0.097 Uiso 1 1 calc R U . . .
C61A C -0.0443(8) 0.4170(7) 0.9862(7) 0.068(6) Uani 1 1 d . U . . .
H61A H -0.0623 0.4388 0.9660 0.081 Uiso 1 1 calc R U . . .
C62A C 0.0034(8) 0.4109(6) 0.9848(6) 0.060(5) Uani 1 1 d . U . . .
C63A C 0.0271(7) 0.4360(6) 0.9560(5) 0.054(5) Uani 1 1 d . U . . .
C64A C 0.0733(7) 0.4280(6) 0.9597(5) 0.051(4) Uani 1 1 d . U . . .
C65A C 0.0957(7) 0.4581(6) 0.9296(6) 0.060(5) Uani 1 1 d . U . . .
C66A C 0.1491(8) 0.4445(7) 0.9319(6) 0.066(5) Uani 1 1 d D U . . .
C67A C 0.1667(9) 0.4690(8) 0.9009(7) 0.084(7) Uani 1 1 d D U . . .
H67A H 0.1459 0.4913 0.8829 0.101 Uiso 1 1 calc R U . . .
C68A C 0.2127(8) 0.4614(10) 0.8960(9) 0.094(9) Uani 1 1 d . U . . .
H68A H 0.2259 0.4778 0.8758 0.112 Uiso 1 1 calc R U . . .
C69A C 0.2394(13) 0.4261(11) 0.9243(10) 0.112(10) Uani 1 1 d . U . . .
H69A H 0.2717 0.4181 0.9219 0.134 Uiso 1 1 calc R U . . .
C70A C 0.2216(9) 0.4032(10) 0.9547(8) 0.088(8) Uani 1 1 d . U . . .
H70A H 0.2419 0.3817 0.9738 0.106 Uiso 1 1 calc R U . . .
C71A C 0.1746(8) 0.4111(8) 0.9577(7) 0.072(6) Uani 1 1 d . U . . .
C72A C 0.1538(11) 0.3825(9) 0.9905(9) 0.095(9) Uani 1 1 d . U . . .
C1B C 0.1309(5) -0.0293(6) 0.8530(4) 0.068(6) Uani 1 1 d D U . . .
C2B C 0.0997(4) -0.0208(6) 0.8238(4) 0.056(5) Uani 1 1 d D U . . .
C3B C 0.1254(5) -0.0137(7) 0.7928(4) 0.068(6) Uani 1 1 d D U . . .
C4B C 0.1715(5) -0.0165(6) 0.8022(4) 0.062(5) Uani 1 1 d D U . . .
C5B C 0.1753(5) -0.0269(6) 0.8395(4) 0.065(5) Uani 1 1 d D U . . .
C6B C 0.1240(9) -0.0495(9) 0.8930(5) 0.097(9) Uani 1 1 d D U . . .
H6B1 H 0.0910 -0.0478 0.8963 0.146 Uiso 1 1 calc R U . . .
H6B2 H 0.1418 -0.0765 0.9032 0.146 Uiso 1 1 calc R U . . .
H6B3 H 0.1348 -0.0375 0.9054 0.146 Uiso 1 1 calc R U . . .
C7B C 0.0488(5) -0.0172(8) 0.8260(7) 0.082(8) Uani 1 1 d D U . . .
H7B1 H 0.0407 -0.0240 0.8509 0.124 Uiso 1 1 calc R U . . .
H7B2 H 0.0313 0.0091 0.8099 0.124 Uiso 1 1 calc R U . . .
H7B3 H 0.0410 -0.0345 0.8184 0.124 Uiso 1 1 calc R U . . .
C8B C 0.1074(7) -0.0030(7) 0.7554(5) 0.065(6) Uani 1 1 d D U . . .
H8B1 H 0.1328 0.0002 0.7393 0.097 Uiso 1 1 calc R U . . .
H8B2 H 0.0952 -0.0232 0.7563 0.097 Uiso 1 1 calc R U . . .
H8B3 H 0.0826 0.0210 0.7463 0.097 Uiso 1 1 calc R U . . .
C9B C 0.2096(8) -0.0101(9) 0.7763(7) 0.088(8) Uani 1 1 d D U . . .
H9B1 H 0.1972 -0.0032 0.7521 0.132 Uiso 1 1 calc R U . . .
H9B2 H 0.2209 0.0106 0.7752 0.132 Uiso 1 1 calc R U . . .
H9B3 H 0.2353 -0.0335 0.7848 0.132 Uiso 1 1 calc R U . . .
C10B C 0.2205(7) -0.0389(7) 0.8617(7) 0.092(8) Uani 1 1 d D U . . .
H10B H 0.2140 -0.0446 0.8867 0.138 Uiso 1 1 calc R U . . .
H10C H 0.2412 -0.0617 0.8613 0.138 Uiso 1 1 calc R U . . .
H10D H 0.2354 -0.0181 0.8514 0.138 Uiso 1 1 calc R U . . .
C11B C 0.2332(7) 0.3260(6) 1.0897(6) 0.108(9) Uani 1 1 d DG U . . .
C12B C 0.1931(8) 0.3541(5) 1.0895(7) 0.149(12) Uani 1 1 d DG U . . .
C13B C 0.1594(7) 0.3352(6) 1.1085(6) 0.126(11) Uani 1 1 d DG U . . .
C14B C 0.1787(7) 0.2954(6) 1.1205(6) 0.129(11) Uani 1 1 d DG U . . .
C15B C 0.2243(7) 0.2898(5) 1.1088(6) 0.108(9) Uani 1 1 d DG U . . .
C16B C 0.2822(10) 0.3299(13) 1.0828(16) 0.21(2) Uani 1 1 d D U . . .
H16A H 0.3028 0.3059 1.0847 0.311 Uiso 1 1 calc R U . . .
H16B H 0.2823 0.3507 1.0586 0.311 Uiso 1 1 calc R U . . .
H16C H 0.2931 0.3356 1.1009 0.311 Uiso 1 1 calc R U . . .
C17B C 0.1901(16) 0.3953(7) 1.0766(13) 0.19(2) Uani 1 1 d D U . . .
H17B H 0.1587 0.4087 1.0793 0.290 Uiso 1 1 calc R U . . .
H17C H 0.2128 0.3973 1.0910 0.290 Uiso 1 1 calc R U . . .
H17D H 0.1966 0.4069 1.0511 0.290 Uiso 1 1 calc R U . . .
C18B C 0.1100(10) 0.3561(12) 1.1096(17) 0.26(3) Uani 1 1 d D U . . .
H18B H 0.0929 0.3375 1.1242 0.389 Uiso 1 1 calc R U . . .
H18C H 0.1098 0.3729 1.1203 0.389 Uiso 1 1 calc R U . . .
H18D H 0.0952 0.3714 1.0849 0.389 Uiso 1 1 calc R U . . .
C19B C 0.1475(16) 0.2689(14) 1.129(2) 0.31(4) Uani 1 1 d D U . . .
H19A H 0.1668 0.2427 1.1371 0.466 Uiso 1 1 calc R U . . .
H19B H 0.1283 0.2698 1.1489 0.466 Uiso 1 1 calc R U . . .
H19C H 0.1274 0.2771 1.1079 0.466 Uiso 1 1 calc R U . . .
C20B C 0.2610(9) 0.2525(7) 1.1184(10) 0.121(11) Uani 1 1 d D U . . .
H20B H 0.2473 0.2312 1.1315 0.182 Uiso 1 1 calc R U . . .
H20C H 0.2729 0.2521 1.0961 0.182 Uiso 1 1 calc R U . . .
H20D H 0.2865 0.2501 1.1336 0.182 Uiso 1 1 calc R U . . .
C21B C 0.0099(5) 0.5733(5) 0.8788(4) 0.086(7) Uani 1 1 d DG U . . .
C22B C -0.0255(5) 0.5745(5) 0.8569(3) 0.071(6) Uani 1 1 d DG U . . .
C23B C -0.0597(5) 0.5598(6) 0.8797(4) 0.092(8) Uani 1 1 d DG U . . .
C24B C -0.0455(6) 0.5494(6) 0.9157(3) 0.101(8) Uani 1 1 d DG U . . .
C25B C -0.0025(6) 0.5578(6) 0.9152(4) 0.110(9) Uani 1 1 d DG U . . .
C26B C 0.0542(9) 0.5851(9) 0.8671(10) 0.142(14) Uani 1 1 d D U . . .
H26B H 0.0720 0.5811 0.8881 0.213 Uiso 1 1 calc R U . . .
H26C H 0.0728 0.5697 0.8562 0.213 Uiso 1 1 calc R U . . .
H26D H 0.0464 0.6122 0.8492 0.213 Uiso 1 1 calc R U . . .
C27B C -0.0248(9) 0.5927(5) 0.8166(4) 0.086(8) Uani 1 1 d D U . . .
H27A H -0.0517 0.5908 0.8061 0.129 Uiso 1 1 calc R U . . .
H27B H -0.0259 0.6196 0.8073 0.129 Uiso 1 1 calc R U . . .
H27C H 0.0038 0.5795 0.8100 0.129 Uiso 1 1 calc R U . . .
C28B C -0.1058(7) 0.5602(10) 0.8673(10) 0.142(15) Uani 1 1 d D U . . .
H28B H -0.1228 0.5483 0.8884 0.214 Uiso 1 1 calc R U . . .
H28C H -0.1237 0.5867 0.8521 0.214 Uiso 1 1 calc R U . . .
H28D H -0.1010 0.5460 0.8533 0.214 Uiso 1 1 calc R U . . .
C29B C -0.0700(12) 0.5296(11) 0.9492(8) 0.23(3) Uani 1 1 d D U . . .
H29B H -0.0531 0.5257 0.9706 0.348 Uiso 1 1 calc R U . . .
H29C H -0.1018 0.5455 0.9468 0.348 Uiso 1 1 calc R U . . .
H29D H -0.0707 0.5048 0.9517 0.348 Uiso 1 1 calc R U . . .
C30B C 0.0219(15) 0.5517(13) 0.9489(8) 0.22(3) Uani 1 1 d D U . . .
H30A H 0.0508 0.5591 0.9428 0.327 Uiso 1 1 calc R U . . .
H30B H 0.0017 0.5673 0.9590 0.327 Uiso 1 1 calc R U . . .
H30C H 0.0288 0.5247 0.9668 0.327 Uiso 1 1 calc R U . . .
C31B C -0.0747(5) 0.2494(4) 0.5941(5) 0.069(6) Uani 1 1 d D U . . .
C32B C -0.0383(5) 0.2655(4) 0.5762(4) 0.062(5) Uani 1 1 d D U . . .
C33B C -0.0014(5) 0.2356(4) 0.5757(4) 0.061(5) Uani 1 1 d D U . . .
C34B C -0.0139(5) 0.2004(4) 0.5949(6) 0.068(5) Uani 1 1 d D U . . .
C35B C -0.0583(6) 0.2093(4) 0.6062(5) 0.071(6) Uani 1 1 d D U . . .
C36B C -0.1215(7) 0.2711(8) 0.5993(8) 0.100(10) Uani 1 1 d D U . . .
H36B H -0.1401 0.2533 0.6125 0.150 Uiso 1 1 calc R U . . .
H36C H -0.1173 0.2840 0.6132 0.150 Uiso 1 1 calc R U . . .
H36D H -0.1376 0.2901 0.5756 0.150 Uiso 1 1 calc R U . . .
C37B C -0.0414(13) 0.3073(5) 0.5588(7) 0.135(14) Uani 1 1 d D U . . .
H37A H -0.0121 0.3113 0.5483 0.203 Uiso 1 1 calc R U . . .
H37B H -0.0668 0.3214 0.5397 0.203 Uiso 1 1 calc R U . . .
H37C H -0.0474 0.3164 0.5770 0.203 Uiso 1 1 calc R U . . .
C38B C 0.0465(6) 0.2376(8) 0.5603(6) 0.096(9) Uani 1 1 d D U . . .
H38A H 0.0645 0.2122 0.5640 0.144 Uiso 1 1 calc R U . . .
H38B H 0.0421 0.2555 0.5344 0.144 Uiso 1 1 calc R U . . .
H38C H 0.0632 0.2464 0.5728 0.144 Uiso 1 1 calc R U . . .
C39B C 0.0143(7) 0.1617(6) 0.5982(7) 0.081(7) Uani 1 1 d D U . . .
H39A H 0.0443 0.1638 0.5880 0.121 Uiso 1 1 calc R U . . .
H39B H 0.0195 0.1425 0.6237 0.121 Uiso 1 1 calc R U . . .
H39C H -0.0028 0.1539 0.5849 0.121 Uiso 1 1 calc R U . . .
C40B C -0.0868(9) 0.1812(7) 0.6259(7) 0.089(8) Uani 1 1 d D U . . .
H40B H -0.1167 0.1946 0.6308 0.134 Uiso 1 1 calc R U . . .
H40C H -0.0922 0.1699 0.6109 0.134 Uiso 1 1 calc R U . . .
H40D H -0.0699 0.1609 0.6488 0.134 Uiso 1 1 calc R U . . .
Ir1C Ir -0.14528(3) 0.47875(3) 0.67509(3) 0.0677(2) Uani 1 1 d . . . . .
Ir2C Ir 0.15169(3) 0.04561(2) 1.14588(2) 0.0509(2) Uani 1 1 d . . . . .
Ir3C Ir 0.38982(2) 0.06715(2) 1.04896(2) 0.04186(17) Uani 1 1 d . . . . .
Ir4C Ir 0.10645(4) 0.49925(3) 0.57964(3) 0.0895(4) Uani 1 1 d . . . . .
S1C S -0.03626(18) 0.26133(15) 0.92284(15) 0.0571(12) Uani 1 1 d . U . . .
C1C C -0.0571(7) 0.2657(5) 0.8834(6) 0.050(4) Uani 1 1 d . U . . .
C2C C -0.0578(7) 0.2316(6) 0.8836(6) 0.058(5) Uani 1 1 d . U . . .
H2C H -0.0697 0.2295 0.8643 0.070 Uiso 1 1 calc R U . . .
C3C C -0.0374(7) 0.2008(5) 0.9176(6) 0.059(5) Uani 1 1 d . U . . .
H3C H -0.0313 0.1748 0.9228 0.071 Uiso 1 1 calc R U . . .
C4C C -0.0269(7) 0.2118(5) 0.9434(5) 0.047(4) Uani 1 1 d . U . . .
C5C C -0.0707(7) 0.3026(6) 0.8507(6) 0.058(5) Uani 1 1 d . U . . .
C6C C -0.0823(7) 0.3322(6) 0.8250(6) 0.057(5) Uani 1 1 d . U . . .
N1C N -0.1159(8) 0.4284(6) 0.7236(6) 0.082(6) Uani 1 1 d . U . . .
C7C C -0.1050(7) 0.4320(8) 0.7546(6) 0.067(6) Uani 1 1 d . U . . .
H7C H -0.1049 0.4564 0.7515 0.081 Uiso 1 1 calc R U . . .
C8C C -0.0954(6) 0.4035(6) 0.7863(6) 0.059(5) Uani 1 1 d . U . . .
H8C H -0.0897 0.4067 0.8067 0.071 Uiso 1 1 calc R U . . .
C9C C -0.0935(7) 0.3674(7) 0.7901(7) 0.074(6) Uani 1 1 d . U . . .
C10C C -0.1009(9) 0.3629(6) 0.7587(6) 0.066(6) Uani 1 1 d . U . . .
H10E H -0.0985 0.3386 0.7604 0.079 Uiso 1 1 calc R U . . .
C11C C -0.1113(9) 0.3946(6) 0.7272(6) 0.068(6) Uani 1 1 d . U . . .
H11C H -0.1156 0.3922 0.7061 0.082 Uiso 1 1 calc R U . . .
C12C C -0.0039(10) 0.1871(7) 0.9774(7) 0.071(6) Uani 1 1 d . U . . .
C13C C 0.0178(7) 0.1679(6) 1.0058(6) 0.053(5) Uani 1 1 d . U . . .
N2C N 0.1044(6) 0.0859(5) 1.1017(5) 0.055(4) Uani 1 1 d . U . . .
C14C C 0.0929(7) 0.1250(6) 1.0901(6) 0.055(5) Uani 1 1 d . U . . .
H14C H 0.1060 0.1341 1.1034 0.066 Uiso 1 1 calc R U . . .
C15C C 0.0640(7) 0.1502(7) 1.0608(6) 0.061(5) Uani 1 1 d . U . . .
H15C H 0.0551 0.1764 1.0551 0.074 Uiso 1 1 calc R U . . .
C16C C 0.0470(7) 0.1393(6) 1.0389(5) 0.054(5) Uani 1 1 d . U . . .
C17C C 0.0571(8) 0.1007(6) 1.0489(6) 0.065(5) Uani 1 1 d . U . . .
H17E H 0.0445 0.0922 1.0347 0.078 Uiso 1 1 calc R U . . .
C18C C 0.0855(6) 0.0750(5) 1.0793(5) 0.044(4) Uani 1 1 d . U . . .
H18E H 0.0928 0.0486 1.0857 0.053 Uiso 1 1 calc R U . . .
S2C S 0.3087(2) 0.29108(15) 0.80257(14) 0.0608(13) Uani 1 1 d . U . . .
C19C C 0.3327(7) 0.2416(5) 0.8183(5) 0.047(4) Uani 1 1 d . U . . .
C20C C 0.3292(6) 0.2327(5) 0.7929(5) 0.049(4) Uani 1 1 d . U . . .
H20E H 0.3397 0.2069 0.7972 0.058 Uiso 1 1 calc R U . . .
C21C C 0.3093(8) 0.2627(7) 0.7580(7) 0.072(6) Uani 1 1 d . U . . .
H21C H 0.3068 0.2599 0.7369 0.086 Uiso 1 1 calc R U . . .
C22C C 0.2941(7) 0.2971(6) 0.7603(5) 0.058(5) Uani 1 1 d . U . . .
C23C C 0.3524(8) 0.2167(7) 0.8569(6) 0.061(5) Uani 1 1 d . U . . .
C24C C 0.3633(6) 0.1962(6) 0.8850(5) 0.046(4) Uani 1 1 d . U . . .
N3C N 0.3880(6) 0.1080(5) 0.9962(4) 0.053(4) Uani 1 1 d . U . . .
C25C C 0.3851(7) 0.0988(5) 0.9677(5) 0.047(4) Uani 1 1 d . U . . .
H25C H 0.3880 0.0732 0.9729 0.057 Uiso 1 1 calc R U . . .
C26C C 0.3783(9) 0.1270(7) 0.9325(6) 0.068(6) Uani 1 1 d . U . . .
H26E H 0.3776 0.1199 0.9139 0.082 Uiso 1 1 calc R U . . .
C27C C 0.3725(6) 0.1647(5) 0.9227(6) 0.053(5) Uani 1 1 d . U . . .
C28C C 0.3759(6) 0.1736(5) 0.9513(5) 0.046(4) Uani 1 1 d . U . . .
H28E H 0.3735 0.1991 0.9463 0.056 Uiso 1 1 calc R U . . .
C29C C 0.3827(7) 0.1450(5) 0.9862(6) 0.050(5) Uani 1 1 d . U . . .
H29E H 0.3837 0.1519 1.0049 0.059 Uiso 1 1 calc R U . . .
C30C C 0.2699(8) 0.3307(7) 0.7327(6) 0.066(6) Uani 1 1 d . U . . .
C31C C 0.2481(7) 0.3620(7) 0.7065(6) 0.067(6) Uani 1 1 d . U . . .
N4C N 0.1508(6) 0.4533(6) 0.6220(6) 0.077(6) Uani 1 1 d . U . . .
C32C C 0.1657(9) 0.4585(9) 0.6488(8) 0.092(8) Uani 1 1 d . U . . .
H32C H 0.1537 0.4822 0.6493 0.111 Uiso 1 1 calc R U . . .
C33C C 0.2006(9) 0.4272(6) 0.6770(8) 0.074(6) Uani 1 1 d . U . . .
H33C H 0.2119 0.4321 0.6947 0.089 Uiso 1 1 calc R U . . .
C34C C 0.2175(8) 0.3928(7) 0.6794(6) 0.072(6) Uani 1 1 d . U . . .
C35C C 0.1981(10) 0.3871(7) 0.6520(6) 0.083(8) Uani 1 1 d . U . . .
H35C H 0.2068 0.3627 0.6530 0.100 Uiso 1 1 calc R U . . .
C36C C 0.1650(9) 0.4190(9) 0.6229(8) 0.086(7) Uani 1 1 d . U . . .
H36E H 0.1536 0.4153 0.6044 0.103 Uiso 1 1 calc R U . . .
O1C O -0.0897(6) 0.4957(5) 0.6821(5) 0.083(5) Uani 1 1 d . U . . .
O2C O -0.0992(6) 0.4514(4) 0.6513(4) 0.070(4) Uani 1 1 d . U . . .
O7C O 0.0736(4) 0.5073(4) 0.6207(5) 0.085(6) Uani 1 1 d . U . . .
O8C O 0.0664(8) 0.4619(6) 0.5919(6) 0.105(6) Uani 1 1 d . U . . .
C37C C 0.2386(8) 0.0712(5) 1.0873(5) 0.052(5) Uani 1 1 d . U . . .
C38C C 0.2147(7) 0.0459(6) 1.0861(6) 0.058(5) Uani 1 1 d . U . . .
C39C C 0.2263(6) 0.0311(5) 1.0596(5) 0.047(4) Uani 1 1 d . U . . .
C40C C 0.2008(8) 0.0115(7) 1.0537(6) 0.066(6) Uani 1 1 d . U . . .
H40E H 0.1752 0.0060 1.0677 0.079 Uiso 1 1 calc R U . . .
C41C C 0.2116(7) -0.0005(6) 1.0276(5) 0.054(5) Uani 1 1 d . U . . .
H41C H 0.1921 -0.0130 1.0232 0.065 Uiso 1 1 calc R U . . .
C42C C 0.2512(8) 0.0053(6) 1.0070(5) 0.056(5) Uani 1 1 d . U . . .
H42C H 0.2593 -0.0043 0.9900 0.067 Uiso 1 1 calc R U . . .
C43C C 0.2779(7) 0.0262(5) 1.0133(5) 0.044(4) Uani 1 1 d . U . . .
H43C H 0.3045 0.0309 1.0003 0.053 Uiso 1 1 calc R U . . .
C44C C 0.2650(5) 0.0394(5) 1.0383(5) 0.038(4) Uani 1 1 d . U . . .
C45C C 0.2969(7) 0.0588(6) 1.0450(5) 0.053(5) Uani 1 1 d . U . . .
C46C C 0.2787(7) 0.0773(5) 1.0670(5) 0.048(4) Uani 1 1 d . U . . .
C47C C 0.3017(7) 0.1021(5) 1.0682(5) 0.045(4) Uani 1 1 d . U . . .
C48C C 0.2811(6) 0.1252(5) 1.0883(4) 0.038(4) Uani 1 1 d . U . . .
C49C C 0.3045(6) 0.1495(6) 1.0884(6) 0.057(5) Uani 1 1 d . U . . .
H49C H 0.3302 0.1539 1.0742 0.069 Uiso 1 1 calc R U . . .
C50C C 0.2896(9) 0.1683(7) 1.1105(8) 0.079(7) Uani 1 1 d . U . . .
H50C H 0.3051 0.1855 1.1107 0.095 Uiso 1 1 calc R U . . .
C51C C 0.2537(10) 0.1615(8) 1.1308(8) 0.087(8) Uani 1 1 d . U . . .
H51C H 0.2437 0.1741 1.1452 0.104 Uiso 1 1 calc R U . . .
C52C C 0.2297(7) 0.1344(7) 1.1310(7) 0.070(6) Uani 1 1 d . U . . .
H52C H 0.2052 0.1282 1.1462 0.084 Uiso 1 1 calc R U . . .
C53C C 0.2440(7) 0.1188(7) 1.1086(6) 0.058(5) Uani 1 1 d . U . . .
C54C C 0.2214(8) 0.0912(8) 1.1083(7) 0.070(6) Uani 1 1 d . U . . .
O3C O 0.1839(5) 0.0333(4) 1.1066(4) 0.058(4) Uani 1 1 d . U . . .
O4C O 0.1871(5) 0.0865(5) 1.1286(4) 0.062(4) Uani 1 1 d . U . . .
O5C O 0.3395(4) 0.1114(4) 1.0510(3) 0.047(3) Uani 1 1 d . U . . .
O6C O 0.3335(5) 0.0590(4) 1.0310(4) 0.052(3) Uani 1 1 d . U . . .
C55C C -0.0335(6) 0.4773(6) 0.6473(7) 0.063(5) Uani 1 1 d . U . . .
C56C C -0.0507(11) 0.4950(7) 0.6666(7) 0.080(7) Uani 1 1 d . U . . .
C57C C -0.0191(5) 0.5106(4) 0.6786(4) 0.068(6) Uani 1 1 d G U . . .
C58C C -0.0325(5) 0.5225(4) 0.7048(5) 0.077(6) Uani 1 1 d G U . . .
H58C H -0.0616 0.5209 0.7148 0.093 Uiso 1 1 calc R U . . .
C59C C -0.0033(7) 0.5368(5) 0.7164(5) 0.088(8) Uani 1 1 d G U . . .
H59C H -0.0125 0.5449 0.7343 0.106 Uiso 1 1 calc R U . . .
C60C C 0.0392(6) 0.5392(5) 0.7018(6) 0.119(11) Uani 1 1 d G U . . .
H60C H 0.0591 0.5489 0.7097 0.142 Uiso 1 1 calc R U . . .
C61C C 0.0526(5) 0.5273(5) 0.6755(6) 0.093(8) Uani 1 1 d G U . . .
H61C H 0.0817 0.5289 0.6656 0.112 Uiso 1 1 calc R U . . .
C62C C 0.0235(6) 0.5130(5) 0.6639(4) 0.102(9) Uani 1 1 d G U . . .
C63C C 0.0391(9) 0.4998(6) 0.6353(7) 0.079(7) Uani 1 1 d . U . . .
C64C C 0.0109(8) 0.4785(6) 0.6266(8) 0.080(7) Uani 1 1 d . U . . .
C65C C 0.0283(10) 0.4618(7) 0.6087(7) 0.078(7) Uani 1 1 d . U . . .
C66C C 0.0051(6) 0.4365(5) 0.6029(4) 0.082(7) Uani 1 1 d G U . . .
C67C C 0.0239(5) 0.4161(5) 0.5842(4) 0.084(7) Uani 1 1 d G U . . .
H67C H 0.0533 0.4172 0.5746 0.101 Uiso 1 1 calc R U . . .
C68C C -0.0004(6) 0.3940(5) 0.5794(4) 0.099(8) Uani 1 1 d G U . . .
H68C H 0.0124 0.3800 0.5666 0.118 Uiso 1 1 calc R U . . .
C69C C -0.0434(6) 0.3923(4) 0.5934(4) 0.081(7) Uani 1 1 d G U . . .
H69C H -0.0600 0.3773 0.5901 0.097 Uiso 1 1 calc R U . . .
C70C C -0.0622(5) 0.4128(5) 0.6121(4) 0.079(7) Uani 1 1 d G U . . .
H70C H -0.0916 0.4117 0.6217 0.095 Uiso 1 1 calc R U . . .
C71C C -0.0379(6) 0.4349(5) 0.6169(4) 0.088(7) Uani 1 1 d G U . . .
C72C C -0.0566(9) 0.4544(7) 0.6407(7) 0.080(7) Uani 1 1 d . U . . .
C1D C -0.2099(6) 0.4783(4) 0.6563(4) 0.085(7) Uani 1 1 d DG U . . .
C2D C -0.1974(7) 0.5115(4) 0.6311(3) 0.084(7) Uani 1 1 d DG U . . .
C3D C -0.1940(7) 0.5328(4) 0.6493(4) 0.098(8) Uani 1 1 d DG U . . .
C4D C -0.2043(7) 0.5127(4) 0.6857(4) 0.082(7) Uani 1 1 d DG U . . .
C5D C -0.2141(6) 0.4790(4) 0.6901(4) 0.086(7) Uani 1 1 d DG U . . .
C6D C -0.2169(12) 0.4471(7) 0.6491(10) 0.148(16) Uani 1 1 d D U . . .
H6D1 H -0.2119 0.4533 0.6238 0.222 Uiso 1 1 calc R U . . .
H6D2 H -0.1946 0.4227 0.6649 0.222 Uiso 1 1 calc R U . . .
H6D3 H -0.2486 0.4449 0.6540 0.222 Uiso 1 1 calc R U . . .
C7D C -0.1869(16) 0.5174(11) 0.5939(6) 0.156(16) Uani 1 1 d D U . . .
H7D1 H -0.1933 0.4970 0.5903 0.233 Uiso 1 1 calc R U . . .
H7D2 H -0.2064 0.5422 0.5762 0.233 Uiso 1 1 calc R U . . .
H7D3 H -0.1541 0.5167 0.5907 0.233 Uiso 1 1 calc R U . . .
C8D C -0.1903(11) 0.5728(5) 0.6331(9) 0.131(15) Uani 1 1 d D U . . .
H8D1 H -0.1884 0.5798 0.6524 0.197 Uiso 1 1 calc R U . . .
H8D2 H -0.1622 0.5747 0.6198 0.197 Uiso 1 1 calc R U . . .
H8D3 H -0.2176 0.5903 0.6165 0.197 Uiso 1 1 calc R U . . .
C9D C -0.2084(11) 0.5272(9) 0.7136(7) 0.118(11) Uani 1 1 d D U . . .
H9D1 H -0.2158 0.5081 0.7367 0.177 Uiso 1 1 calc R U . . .
H9D2 H -0.1790 0.5316 0.7170 0.177 Uiso 1 1 calc R U . . .
H9D3 H -0.2332 0.5511 0.7052 0.177 Uiso 1 1 calc R U . . .
C10D C -0.2299(16) 0.4511(11) 0.7242(8) 0.18(2) Uani 1 1 d D U . . .
H10F H -0.2295 0.4585 0.7432 0.267 Uiso 1 1 calc R U . . .
H10G H -0.2616 0.4511 0.7194 0.267 Uiso 1 1 calc R U . . .
H10H H -0.2090 0.4254 0.7319 0.267 Uiso 1 1 calc R U . . .
C11D C 0.1078(4) 0.0404(4) 1.1890(4) 0.065(5) Uani 1 1 d DG U . . .
C12D C 0.1088(3) 0.0109(4) 1.1799(4) 0.053(5) Uani 1 1 d DG U . . .
C13D C 0.1555(4) -0.0118(4) 1.1851(4) 0.064(6) Uani 1 1 d DG U . . .
C14D C 0.1834(3) 0.0037(4) 1.1975(5) 0.078(7) Uani 1 1 d DG U . . .
C15D C 0.1539(4) 0.0360(4) 1.1999(5) 0.074(6) Uani 1 1 d DG U . . .
C16D C 0.0650(7) 0.0704(6) 1.1890(7) 0.076(7) Uani 1 1 d D U . . .
H16D H 0.0375 0.0674 1.1803 0.114 Uiso 1 1 calc R U . . .
H16E H 0.0613 0.0672 1.2136 0.114 Uiso 1 1 calc R U . . .
H16F H 0.0686 0.0959 1.1730 0.114 Uiso 1 1 calc R U . . .
C17D C 0.0681(6) 0.0053(7) 1.1659(6) 0.069(6) Uani 1 1 d D U . . .
H17F H 0.0784 -0.0171 1.1618 0.103 Uiso 1 1 calc R U . . .
H17G H 0.0447 0.0015 1.1837 0.103 Uiso 1 1 calc R U . . .
H17H H 0.0546 0.0280 1.1431 0.103 Uiso 1 1 calc R U . . .
C18D C 0.1703(7) -0.0450(6) 1.1772(7) 0.074(7) Uani 1 1 d D U . . .
H18F H 0.1430 -0.0487 1.1690 0.112 Uiso 1 1 calc R U . . .
H18G H 0.1921 -0.0399 1.1581 0.112 Uiso 1 1 calc R U . . .
H18H H 0.1856 -0.0680 1.1991 0.112 Uiso 1 1 calc R U . . .
C19D C 0.2348(6) -0.0152(7) 1.2093(8) 0.085(7) Uani 1 1 d D U . . .
H19D H 0.2472 0.0002 1.2168 0.128 Uiso 1 1 calc R U . . .
H19E H 0.2389 -0.0408 1.2296 0.128 Uiso 1 1 calc R U . . .
H19F H 0.2514 -0.0171 1.1891 0.128 Uiso 1 1 calc R U . . .
C20D C 0.1712(9) 0.0590(8) 1.2137(8) 0.102(10) Uani 1 1 d D U . . .
H20F H 0.1452 0.0798 1.2131 0.153 Uiso 1 1 calc R U . . .
H20G H 0.1848 0.0424 1.2386 0.153 Uiso 1 1 calc R U . . .
H20H H 0.1949 0.0696 1.1983 0.153 Uiso 1 1 calc R U . . .
C21D C 0.4313(4) 0.0541(3) 1.0967(3) 0.049(3) Uani 1 1 d DG U . . .
C22D C 0.4071(4) 0.0263(3) 1.1044(3) 0.046(3) Uani 1 1 d DG U . . .
C23D C 0.4222(4) 0.0089(3) 1.0816(3) 0.051(4) Uani 1 1 d DG U . . .
C24D C 0.4557(4) 0.0260(4) 1.0598(3) 0.048(4) Uani 1 1 d DG U . . .
C25D C 0.4613(4) 0.0539(3) 1.0691(3) 0.048(3) Uani 1 1 d DG U . . .
C26D C 0.4240(6) 0.0814(5) 1.1127(5) 0.049(4) Uani 1 1 d D U . . .
H26F H 0.4015 0.0755 1.1312 0.073 Uiso 1 1 calc R U . . .
H26G H 0.4536 0.0786 1.1238 0.073 Uiso 1 1 calc R U . . .
H26H H 0.4120 0.1077 1.0936 0.073 Uiso 1 1 calc R U . . .
C27D C 0.3727(7) 0.0162(6) 1.1326(5) 0.067(6) Uani 1 1 d D U . . .
H27D H 0.3685 0.0326 1.1444 0.101 Uiso 1 1 calc R U . . .
H27E H 0.3428 0.0202 1.1211 0.101 Uiso 1 1 calc R U . . .
H27F H 0.3842 -0.0106 1.1507 0.101 Uiso 1 1 calc R U . . .
C28D C 0.4055(8) -0.0215(6) 1.0797(7) 0.072(6) Uani 1 1 d D U . . .
H28F H 0.4219 -0.0281 1.0616 0.109 Uiso 1 1 calc R U . . .
H28G H 0.4116 -0.0442 1.1034 0.109 Uiso 1 1 calc R U . . .
H28H H 0.3720 -0.0120 1.0728 0.109 Uiso 1 1 calc R U . . .
C29D C 0.4828(6) 0.0150(5) 1.0324(4) 0.058(5) Uani 1 1 d D U . . .
H29F H 0.4722 -0.0049 1.0311 0.088 Uiso 1 1 calc R U . . .
H29G H 0.4774 0.0375 1.0086 0.088 Uiso 1 1 calc R U . . .
H29H H 0.5160 0.0054 1.0401 0.088 Uiso 1 1 calc R U . . .
C30D C 0.4947(6) 0.0777(5) 1.0518(5) 0.055(4) Uani 1 1 d D U . . .
H30D H 0.4929 0.0950 1.0622 0.082 Uiso 1 1 calc R U . . .
H30E H 0.5264 0.0609 1.0562 0.082 Uiso 1 1 calc R U . . .
H30F H 0.4865 0.0926 1.0257 0.082 Uiso 1 1 calc R U . . .
C31D C 0.1429(6) 0.5052(5) 0.5305(6) 0.109(8) Uani 1 1 d DG U . . .
C32D C 0.0948(6) 0.5220(6) 0.5197(6) 0.109(8) Uani 1 1 d DG U . . .
C33D C 0.0789(6) 0.5510(6) 0.5306(6) 0.105(9) Uani 1 1 d DG U . . .
C34D C 0.1172(7) 0.5521(6) 0.5481(7) 0.128(10) Uani 1 1 d DG U . . .
C35D C 0.1568(6) 0.5238(6) 0.5480(6) 0.120(10) Uani 1 1 d DG U . . .
C36D C 0.1718(12) 0.4737(9) 0.5226(10) 0.157(16) Uani 1 1 d D U . . .
H36F H 0.1520 0.4670 0.5101 0.235 Uiso 1 1 calc R U . . .
H36G H 0.1964 0.4825 0.5072 0.235 Uiso 1 1 calc R U . . .
H36H H 0.1859 0.4513 0.5454 0.235 Uiso 1 1 calc R U . . .
C37D C 0.0673(12) 0.5071(12) 0.5036(12) 0.160(15) Uani 1 1 d D U . . .
H37D H 0.0350 0.5229 0.4982 0.240 Uiso 1 1 calc R U . . .
H37E H 0.0804 0.5080 0.4813 0.240 Uiso 1 1 calc R U . . .
H37F H 0.0684 0.4807 0.5209 0.240 Uiso 1 1 calc R U . . .
C38D C 0.0308(8) 0.5779(10) 0.5205(11) 0.164(16) Uani 1 1 d D U . . .
H38D H 0.0119 0.5699 0.5087 0.246 Uiso 1 1 calc R U . . .
H38E H 0.0167 0.5776 0.5424 0.246 Uiso 1 1 calc R U . . .
H38F H 0.0325 0.6038 0.5039 0.246 Uiso 1 1 calc R U . . .
C39D C 0.1134(15) 0.5778(10) 0.5658(10) 0.163(15) Uani 1 1 d D U . . .
H39D H 0.1441 0.5737 0.5761 0.245 Uiso 1 1 calc R U . . .
H39E H 0.1015 0.6046 0.5476 0.245 Uiso 1 1 calc R U . . .
H39F H 0.0920 0.5716 0.5851 0.245 Uiso 1 1 calc R U . . .
C40D C 0.2058(8) 0.5207(12) 0.5576(11) 0.132(13) Uani 1 1 d D U . . .
H40F H 0.2054 0.5365 0.5695 0.198 Uiso 1 1 calc R U . . .
H40G H 0.2217 0.4940 0.5740 0.198 Uiso 1 1 calc R U . . .
H40H H 0.2222 0.5296 0.5355 0.198 Uiso 1 1 calc R U . . .
Ir1E Ir 0.53637(3) 0.86342(3) 0.22135(2) 0.0546(2) Uani 1 1 d . . . . .
Ir2E Ir 1.19922(2) 0.81546(2) 0.12807(2) 0.04761(19) Uani 1 1 d . . . . .
Ir3E Ir 1.15907(3) 0.70658(2) 0.01089(2) 0.0557(2) Uani 1 1 d . . . . .
Ir4E Ir 0.52406(3) 0.70962(2) 0.14427(3) 0.0574(2) Uani 1 1 d . . . . .
S1E S 0.87251(16) 0.84442(14) 0.20014(14) 0.0495(11) Uani 1 1 d . U . . .
C1E C 0.8450(6) 0.8193(5) 0.2367(5) 0.045(4) Uani 1 1 d . U . . .
C2E C 0.8745(6) 0.7908(6) 0.2677(6) 0.055(5) Uani 1 1 d . U . . .
H2E H 0.8648 0.7745 0.2901 0.066 Uiso 1 1 calc R U . . .
C3E C 0.9222(6) 0.7909(6) 0.2590(5) 0.044(4) Uani 1 1 d . U . . .
H3E H 0.9484 0.7742 0.2755 0.053 Uiso 1 1 calc R U . . .
C4E C 0.9252(6) 0.8180(6) 0.2239(6) 0.054(5) Uani 1 1 d . U . . .
C5E C 0.7949(6) 0.8271(6) 0.2330(5) 0.048(4) Uani 1 1 d . U . . .
C6E C 0.7542(6) 0.8315(6) 0.2301(5) 0.053(5) Uani 1 1 d . U . . .
N1E N 0.6098(6) 0.8502(5) 0.2231(5) 0.056(4) Uani 1 1 d . U . . .
C7E C 0.6321(6) 0.8699(5) 0.1931(5) 0.050(4) Uani 1 1 d . U . . .
H7E H 0.6142 0.8878 0.1710 0.060 Uiso 1 1 calc R U . . .
C8E C 0.6777(6) 0.8643(4) 0.1946(5) 0.043(4) Uani 1 1 d . U . . .
H8E H 0.6919 0.8773 0.1732 0.052 Uiso 1 1 calc R U . . .
C9E C 0.7054(8) 0.8395(6) 0.2270(6) 0.059(5) Uani 1 1 d . U . . .
C10E C 0.6819(6) 0.8193(8) 0.2573(6) 0.067(6) Uani 1 1 d . U . . .
H10I H 0.6991 0.8003 0.2795 0.080 Uiso 1 1 calc R U . . .
C11E C 0.6351(6) 0.8272(6) 0.2545(5) 0.055(5) Uani 1 1 d . U . . .
H11E H 0.6196 0.8159 0.2757 0.066 Uiso 1 1 calc R U . . .
C12E C 0.9669(7) 0.8225(6) 0.2077(6) 0.058(5) Uani 1 1 d . U . . .
C13E C 1.0021(8) 0.8267(6) 0.1930(6) 0.060(5) Uani 1 1 d . U . . .
N2E N 1.1319(6) 0.8203(5) 0.1490(5) 0.056(4) Uani 1 1 d . U . . .
C14E C 1.1267(7) 0.7923(6) 0.1816(6) 0.057(5) Uani 1 1 d . U . . .
H14E H 1.1522 0.7706 0.1941 0.068 Uiso 1 1 calc R U . . .
C15E C 1.0847(8) 0.7947(6) 0.1967(6) 0.061(5) Uani 1 1 d . U . . .
H15E H 1.0813 0.7757 0.2200 0.073 Uiso 1 1 calc R U . . .
C16E C 1.0453(6) 0.8275(6) 0.1759(6) 0.052(5) Uani 1 1 d . U . . .
C17E C 1.0544(6) 0.8528(5) 0.1449(6) 0.047(4) Uani 1 1 d . U . . .
H17I H 1.0297 0.8747 0.1310 0.057 Uiso 1 1 calc R U . . .
C18E C 1.0968(6) 0.8502(5) 0.1309(5) 0.045(4) Uani 1 1 d . U . . .
H18I H 1.1010 0.8699 0.1082 0.055 Uiso 1 1 calc R U . . .
S2E S 0.8426(2) 0.67222(17) 0.06466(18) 0.0680(15) Uani 1 1 d . U . . .
C19E C 0.8967(7) 0.6428(7) 0.0744(6) 0.060(5) Uani 1 1 d . U . . .
C20E C 0.8953(6) 0.6069(6) 0.1033(6) 0.052(4) Uani 1 1 d . U . . .
H20I H 0.9222 0.5859 0.1137 0.062 Uiso 1 1 calc R U . . .
C21E C 0.8492(9) 0.6049(7) 0.1157(7) 0.078(7) Uani 1 1 d . U . . .
H21E H 0.8421 0.5826 0.1337 0.094 Uiso 1 1 calc R U . . .
C22E C 0.8178(6) 0.6395(5) 0.0978(5) 0.053(5) Uani 1 1 d . U . . .
C23E C 0.9377(8) 0.6513(7) 0.0605(7) 0.065(6) Uani 1 1 d . U . . .
C24E C 0.9691(8) 0.6627(6) 0.0471(6) 0.064(5) Uani 1 1 d . U . . .
N3E N 1.0940(7) 0.6951(5) 0.0224(5) 0.062(5) Uani 1 1 d . U . . .
C25E C 1.0951(10) 0.6606(7) 0.0545(7) 0.075(7) Uani 1 1 d . U . . .
H25E H 1.1225 0.6454 0.0702 0.090 Uiso 1 1 calc R U . . .
C26E C 1.0534(7) 0.6505(7) 0.0614(7) 0.063(5) Uani 1 1 d . U . . .
H26I H 1.0526 0.6276 0.0825 0.076 Uiso 1 1 calc R U . . .
C27E C 1.0098(9) 0.6739(7) 0.0371(6) 0.069(6) Uani 1 1 d . U . . .
C28E C 1.0136(7) 0.7061(6) 0.0082(6) 0.060(5) Uani 1 1 d . U . . .
H28I H 0.9870 0.7227 -0.0080 0.071 Uiso 1 1 calc R U . . .
C29E C 1.0569(9) 0.7161(7) 0.0011(6) 0.066(6) Uani 1 1 d . U . . .
H29I H 1.0582 0.7388 -0.0200 0.079 Uiso 1 1 calc R U . . .
C30E C 0.7707(9) 0.6491(7) 0.1063(7) 0.072(6) Uani 1 1 d . U . . .
C31E C 0.7341(7) 0.6592(6) 0.1120(6) 0.057(5) Uani 1 1 d . U . . .
N4E N 0.5955(6) 0.6960(4) 0.1347(4) 0.047(3) Uani 1 1 d . U . . .
C32E C 0.6093(8) 0.7182(6) 0.1028(6) 0.058(5) Uani 1 1 d . U . . .
H32E H 0.5890 0.7415 0.0857 0.070 Uiso 1 1 calc R U . . .
C33E C 0.6562(8) 0.7048(6) 0.0960(6) 0.058(5) Uani 1 1 d . U . . .
H33E H 0.6662 0.7197 0.0732 0.069 Uiso 1 1 calc R U . . .
C34E C 0.6873(7) 0.6728(6) 0.1194(6) 0.057(5) Uani 1 1 d . U . . .
C35E C 0.6683(8) 0.6485(6) 0.1536(6) 0.064(6) Uani 1 1 d . U . . .
H35E H 0.6861 0.6239 0.1707 0.077 Uiso 1 1 calc R U . . .
C36E C 0.6242(7) 0.6641(5) 0.1581(6) 0.051(4) Uani 1 1 d . U . . .
H36I H 0.6127 0.6505 0.1807 0.061 Uiso 1 1 calc R U . . .
O1E O 0.5413(4) 0.8631(4) 0.1720(3) 0.051(3) Uani 1 1 d . U . . .
O2E O 0.5516(5) 0.8037(5) 0.2425(4) 0.066(4) Uani 1 1 d . U . . .
O7E O 0.5506(5) 0.7051(4) 0.1908(4) 0.055(3) Uani 1 1 d . U . . .
O8E O 0.5285(4) 0.7656(4) 0.1218(4) 0.050(3) Uani 1 1 d . U . . .
C37E C 1.1647(6) 0.7702(4) 0.0852(5) 0.037(4) Uani 1 1 d . U . . .
C38E C 1.1831(6) 0.7491(5) 0.1216(5) 0.043(4) Uani 1 1 d . U . . .
C39E C 1.1898(7) 0.7064(5) 0.1407(6) 0.053(5) Uani 1 1 d . U . . .
C40E C 1.2033(8) 0.6861(6) 0.1772(6) 0.061(5) Uani 1 1 d . U . . .
H40I H 1.2082 0.6990 0.1901 0.073 Uiso 1 1 calc R U . . .
C41E C 1.2099(9) 0.6457(7) 0.1959(7) 0.073(6) Uani 1 1 d . U . . .
H41E H 1.2194 0.6311 0.2210 0.088 Uiso 1 1 calc R U . . .
C42E C 1.2020(9) 0.6295(7) 0.1760(6) 0.080(7) Uani 1 1 d . U . . .
H42E H 1.2053 0.6028 0.1885 0.096 Uiso 1 1 calc R U . . .
C43E C 1.1884(8) 0.6496(6) 0.1355(6) 0.061(5) Uani 1 1 d . U . . .
H43E H 1.1836 0.6366 0.1228 0.073 Uiso 1 1 calc R U . . .
C44E C 1.1835(8) 0.6884(6) 0.1189(5) 0.057(5) Uani 1 1 d . U . . .
C45E C 1.1687(6) 0.7121(6) 0.0800(6) 0.051(5) Uani 1 1 d . U . . .
C46E C 1.1546(7) 0.7511(5) 0.0644(5) 0.046(4) Uani 1 1 d . U . . .
C47E C 1.1351(6) 0.7722(5) 0.0281(5) 0.040(4) Uani 1 1 d . U . . .
C48E C 1.1188(7) 0.8164(5) 0.0113(5) 0.051(4) Uani 1 1 d . U . . .
C49E C 1.0995(6) 0.8371(5) -0.0235(5) 0.049(4) Uani 1 1 d . U . . .
H49E H 1.0994 0.8250 -0.0382 0.059 Uiso 1 1 calc R U . . .
C50E C 1.0798(7) 0.8766(6) -0.0372(6) 0.058(5) Uani 1 1 d . U . . .
H50E H 1.0605 0.8913 -0.0591 0.070 Uiso 1 1 calc R U . . .
C51E C 1.0896(7) 0.8931(6) -0.0174(5) 0.053(5) Uani 1 1 d . U . . .
H51E H 1.0792 0.9201 -0.0277 0.064 Uiso 1 1 calc R U . . .
C52E C 1.1125(7) 0.8743(6) 0.0150(5) 0.050(4) Uani 1 1 d . U . . .
H52E H 1.1172 0.8877 0.0274 0.061 Uiso 1 1 calc R U . . .
C53E C 1.1301(6) 0.8332(4) 0.0314(5) 0.043(4) Uani 1 1 d . U . . .
C54E C 1.1537(6) 0.8117(5) 0.0676(5) 0.046(4) Uani 1 1 d . U . . .
O3E O 1.1936(4) 0.7624(4) 0.1411(4) 0.052(3) Uani 1 1 d . U . . .
O4E O 1.1618(4) 0.8327(4) 0.0806(4) 0.050(3) Uani 1 1 d . U . . .
O5E O 1.1252(4) 0.7601(3) 0.0080(4) 0.050(3) Uani 1 1 d . U . . .
O6E O 1.1650(5) 0.6909(4) 0.0655(3) 0.053(3) Uani 1 1 d . U . . .
C55E C 0.5465(6) 0.7977(5) 0.1887(5) 0.040(4) Uani 1 1 d . U . . .
C56E C 0.5379(6) 0.8363(6) 0.1647(5) 0.046(4) Uani 1 1 d . U . . .
C57E C 0.5255(6) 0.8505(6) 0.1260(5) 0.051(4) Uani 1 1 d . U . . .
C58E C 0.5128(6) 0.8890(5) 0.1028(5) 0.043(4) Uani 1 1 d . U . . .
H58E H 0.5123 0.9060 0.1125 0.052 Uiso 1 1 calc R U . . .
C59E C 0.5010(8) 0.9042(6) 0.0675(6) 0.063(5) Uani 1 1 d . U . . .
H59E H 0.4958 0.9308 0.0516 0.076 Uiso 1 1 calc R U . . .
C60E C 0.4966(8) 0.8768(6) 0.0548(7) 0.065(6) Uani 1 1 d . U . . .
H60E H 0.4850 0.8860 0.0306 0.077 Uiso 1 1 calc R U . . .
C61E C 0.5092(6) 0.8383(5) 0.0779(5) 0.045(4) Uani 1 1 d . U . . .
H61E H 0.5087 0.8208 0.0691 0.054 Uiso 1 1 calc R U . . .
C62E C 0.5222(6) 0.8255(6) 0.1125(5) 0.047(4) Uani 1 1 d . U . . .
C63E C 0.5319(6) 0.7850(5) 0.1374(5) 0.046(4) Uani 1 1 d . U . . .
C64E C 0.5441(6) 0.7710(5) 0.1741(5) 0.043(4) Uani 1 1 d . U . . .
C65E C 0.5556(7) 0.7306(6) 0.1992(6) 0.061(5) Uani 1 1 d . U . . .
C66E C 0.5702(7) 0.7167(5) 0.2379(6) 0.060(5) Uani 1 1 d . U . . .
C67E C 0.5869(7) 0.6780(7) 0.2588(6) 0.071(6) Uani 1 1 d . U . . .
H67E H 0.5870 0.6610 0.2492 0.085 Uiso 1 1 calc R U . . .
C68E C 0.6037(9) 0.6640(8) 0.2943(6) 0.078(7) Uani 1 1 d . U . . .
H68E H 0.6156 0.6373 0.3090 0.093 Uiso 1 1 calc R U . . .
C69E C 0.6033(8) 0.6880(8) 0.3080(6) 0.075(7) Uani 1 1 d . U . . .
H69E H 0.6142 0.6784 0.3324 0.090 Uiso 1 1 calc R U . . .
C70E C 0.5861(8) 0.7284(7) 0.2851(6) 0.070(6) Uani 1 1 d . U . . .
H70E H 0.5871 0.7455 0.2942 0.083 Uiso 1 1 calc R U . . .
C71E C 0.5686(8) 0.7426(7) 0.2507(5) 0.065(5) Uani 1 1 d . U . . .
C72E C 0.5567(7) 0.7841(5) 0.2269(6) 0.052(5) Uani 1 1 d . U . . .
C1F C 0.5299(6) 0.9099(5) 0.2302(4) 0.116(9) Uani 1 1 d DG U . . .
C2F C 0.4978(6) 0.9218(5) 0.2007(3) 0.081(6) Uani 1 1 d DG U . . .
C3F C 0.4655(5) 0.8997(5) 0.2133(3) 0.067(5) Uani 1 1 d DG U . . .
C4F C 0.4777(5) 0.8741(5) 0.2506(3) 0.086(6) Uani 1 1 d DG U . . .
C5F C 0.5175(5) 0.8804(5) 0.2611(3) 0.081(6) Uani 1 1 d DG U . . .
C6F C 0.5653(9) 0.9294(8) 0.2324(10) 0.122(11) Uani 1 1 d D U . . .
H6F1 H 0.5826 0.9145 0.2562 0.183 Uiso 1 1 calc R U . . .
H6F2 H 0.5868 0.9311 0.2135 0.183 Uiso 1 1 calc R U . . .
H6F3 H 0.5491 0.9551 0.2289 0.183 Uiso 1 1 calc R U . . .
C7F C 0.4981(8) 0.9530(6) 0.1634(6) 0.090(8) Uani 1 1 d D U . . .
H7F1 H 0.4725 0.9558 0.1479 0.135 Uiso 1 1 calc R U . . .
H7F2 H 0.4942 0.9770 0.1643 0.135 Uiso 1 1 calc R U . . .
H7F3 H 0.5277 0.9467 0.1534 0.135 Uiso 1 1 calc R U . . .
C8F C 0.4292(7) 0.9001(7) 0.1894(6) 0.073(6) Uani 1 1 d D U . . .
H8F1 H 0.4281 0.9208 0.1648 0.110 Uiso 1 1 calc R U . . .
H8F2 H 0.4373 0.8756 0.1888 0.110 Uiso 1 1 calc R U . . .
H8F3 H 0.3988 0.9041 0.1991 0.110 Uiso 1 1 calc R U . . .
C9F C 0.4505(12) 0.8459(10) 0.2742(8) 0.145(14) Uani 1 1 d D U . . .
H9F1 H 0.4652 0.8312 0.2989 0.217 Uiso 1 1 calc R U . . .
H9F2 H 0.4185 0.8600 0.2744 0.217 Uiso 1 1 calc R U . . .
H9F3 H 0.4503 0.8285 0.2642 0.217 Uiso 1 1 calc R U . . .
C10F C 0.5411(10) 0.8608(10) 0.2990(6) 0.127(12) Uani 1 1 d D U . . .
H10J H 0.5677 0.8704 0.2986 0.190 Uiso 1 1 calc R U . . .
H10K H 0.5190 0.8661 0.3153 0.190 Uiso 1 1 calc R U . . .
H10L H 0.5517 0.8331 0.3074 0.190 Uiso 1 1 calc R U . . .
C11F C 1.2250(5) 0.8505(3) 0.1443(3) 0.057(4) Uani 1 1 d DG U . . .
C12F C 1.2463(5) 0.8114(4) 0.1679(2) 0.062(5) Uani 1 1 d DG U . . .
C13F C 1.2714(5) 0.7945(3) 0.1468(3) 0.068(5) Uani 1 1 d DG U . . .
C14F C 1.2656(5) 0.8233(3) 0.1102(3) 0.059(5) Uani 1 1 d DG U . . .
C15F C 1.2370(5) 0.8578(3) 0.1087(3) 0.059(4) Uani 1 1 d DG U . . .
C16F C 1.1963(7) 0.8784(6) 0.1566(6) 0.071(6) Uani 1 1 d D U . . .
H16G H 1.1852 0.9036 0.1357 0.107 Uiso 1 1 calc R U . . .
H16H H 1.1696 0.8696 0.1685 0.107 Uiso 1 1 calc R U . . .
H16I H 1.2153 0.8801 0.1738 0.107 Uiso 1 1 calc R U . . .
C17F C 1.2443(13) 0.7930(9) 0.2083(4) 0.122(11) Uani 1 1 d D U . . .
H17J H 1.2242 0.8116 0.2152 0.183 Uiso 1 1 calc R U . . .
H17K H 1.2318 0.7710 0.2162 0.183 Uiso 1 1 calc R U . . .
H17L H 1.2757 0.7845 0.2199 0.183 Uiso 1 1 calc R U . . .
C18F C 1.2996(9) 0.7538(5) 0.1619(7) 0.097(9) Uani 1 1 d D U . . .
H18J H 1.3136 0.7488 0.1422 0.146 Uiso 1 1 calc R U . . .
H18K H 1.3241 0.7487 0.1794 0.146 Uiso 1 1 calc R U . . .
H18L H 1.2795 0.7370 0.1741 0.146 Uiso 1 1 calc R U . . .
C19F C 1.2896(8) 0.8195(9) 0.0785(6) 0.095(9) Uani 1 1 d D U . . .
H19G H 1.2792 0.8438 0.0563 0.143 Uiso 1 1 calc R U . . .
H19H H 1.3233 0.8131 0.0830 0.143 Uiso 1 1 calc R U . . .
H19I H 1.2818 0.7993 0.0756 0.143 Uiso 1 1 calc R U . . .
C20F C 1.2205(10) 0.8952(5) 0.0742(5) 0.090(8) Uani 1 1 d D U . . .
H20J H 1.2343 0.8921 0.0535 0.135 Uiso 1 1 calc R U . . .
H20K H 1.1866 0.9024 0.0706 0.135 Uiso 1 1 calc R U . . .
H20L H 1.2301 0.9152 0.0761 0.135 Uiso 1 1 calc R U . . .
C21F C 1.1771(5) 0.7253(3) -0.0442(4) 0.071(6) Uani 1 1 d DG U . . .
C22F C 1.2143(5) 0.7230(3) -0.0231(4) 0.085(7) Uani 1 1 d DG U . . .
C23F C 1.2310(5) 0.6845(4) 0.0040(4) 0.074(6) Uani 1 1 d DG U . . .
C24F C 1.2040(6) 0.6630(3) -0.0004(4) 0.081(7) Uani 1 1 d DG U . . .
C25F C 1.1707(5) 0.6883(4) -0.0302(4) 0.088(7) Uani 1 1 d DG U . . .
C26F C 1.1507(9) 0.7603(6) -0.0769(6) 0.085(7) Uani 1 1 d D U . . .
H26J H 1.1268 0.7542 -0.0863 0.127 Uiso 1 1 calc R U . . .
H26K H 1.1360 0.7805 -0.0702 0.127 Uiso 1 1 calc R U . . .
H26L H 1.1722 0.7692 -0.0955 0.127 Uiso 1 1 calc R U . . .
C27F C 1.2289(9) 0.7566(6) -0.0277(7) 0.080(7) Uani 1 1 d D U . . .
H27G H 1.2552 0.7482 -0.0103 0.120 Uiso 1 1 calc R U . . .
H27H H 1.2382 0.7695 -0.0524 0.120 Uiso 1 1 calc R U . . .
H27I H 1.2029 0.7744 -0.0235 0.120 Uiso 1 1 calc R U . . .
C28F C 1.2688(9) 0.6703(8) 0.0332(7) 0.111(10) Uani 1 1 d D U . . .
H28J H 1.2741 0.6428 0.0485 0.166 Uiso 1 1 calc R U . . .
H28K H 1.2975 0.6754 0.0221 0.166 Uiso 1 1 calc R U . . .
H28L H 1.2593 0.6835 0.0480 0.166 Uiso 1 1 calc R U . . .
C29F C 1.2109(9) 0.6203(5) 0.0230(8) 0.103(10) Uani 1 1 d D U . . .
H29J H 1.2364 0.6102 0.0415 0.154 Uiso 1 1 calc R U . . .
H29K H 1.1823 0.6159 0.0347 0.154 Uiso 1 1 calc R U . . .
H29L H 1.2184 0.6074 0.0079 0.154 Uiso 1 1 calc R U . . .
C30F C 1.1387(9) 0.6750(8) -0.0455(8) 0.099(9) Uani 1 1 d D U . . .
H30G H 1.1187 0.6971 -0.0658 0.148 Uiso 1 1 calc R U . . .
H30H H 1.1574 0.6572 -0.0539 0.148 Uiso 1 1 calc R U . . .
H30I H 1.1195 0.6621 -0.0267 0.148 Uiso 1 1 calc R U . . .
C31F C 0.4768(7) 0.7121(4) 0.1055(3) 0.087(7) Uani 1 1 d DG U . . .
C32F C 0.4496(6) 0.7243(4) 0.1290(4) 0.081(7) Uani 1 1 d DG U . . .
C33F C 0.4605(7) 0.6939(4) 0.1648(4) 0.097(8) Uani 1 1 d DG U . . .
C34F C 0.4945(6) 0.6630(4) 0.1634(4) 0.074(6) Uani 1 1 d DG U . . .
C35F C 0.5046(6) 0.6742(4) 0.1268(4) 0.092(8) Uani 1 1 d DG U . . .
C36F C 0.4723(18) 0.7345(13) 0.0646(5) 0.24(3) Uani 1 1 d D U . . .
H36J H 0.4949 0.7201 0.0546 0.354 Uiso 1 1 calc R U . . .
H36K H 0.4408 0.7387 0.0555 0.354 Uiso 1 1 calc R U . . .
H36L H 0.4783 0.7592 0.0572 0.354 Uiso 1 1 calc R U . . .
C37F C 0.4195(8) 0.7636(6) 0.1188(9) 0.123(12) Uani 1 1 d D U . . .
H37G H 0.4046 0.7643 0.1400 0.184 Uiso 1 1 calc R U . . .
H37H H 0.4385 0.7816 0.1096 0.184 Uiso 1 1 calc R U . . .
H37I H 0.3957 0.7707 0.0999 0.184 Uiso 1 1 calc R U . . .
C38F C 0.4418(11) 0.6958(9) 0.1986(7) 0.114(11) Uani 1 1 d D U . . .
H38G H 0.4187 0.7204 0.1918 0.171 Uiso 1 1 calc R U . . .
H38H H 0.4273 0.6750 0.2118 0.171 Uiso 1 1 calc R U . . .
H38I H 0.4674 0.6931 0.2140 0.171 Uiso 1 1 calc R U . . .
C39F C 0.5140(11) 0.6244(6) 0.1962(6) 0.108(10) Uani 1 1 d D U . . .
H39G H 0.5369 0.6076 0.1887 0.163 Uiso 1 1 calc R U . . .
H39H H 0.5290 0.6279 0.2142 0.163 Uiso 1 1 calc R U . . .
H39I H 0.4888 0.6128 0.2069 0.163 Uiso 1 1 calc R U . . .
C40F C 0.5388(10) 0.6474(7) 0.1155(8) 0.102(10) Uani 1 1 d D U . . .
H40J H 0.5409 0.6604 0.0893 0.153 Uiso 1 1 calc R U . . .
H40K H 0.5694 0.6397 0.1278 0.153 Uiso 1 1 calc R U . . .
H40L H 0.5282 0.6247 0.1220 0.153 Uiso 1 1 calc R U . . .
Ir1G Ir 0.50799(3) 0.80281(3) 0.85989(3) 0.0684(3) Uani 1 1 d . . . . .
Ir2G Ir 0.51039(3) 0.46629(3) 0.64630(3) 0.0645(2) Uani 1 1 d . . . . .
Ir3G Ir 0.34082(3) 0.65217(3) 0.47614(3) 0.0667(2) Uani 1 1 d . . . . .
Ir4G Ir 0.36748(3) 0.99440(3) 0.67415(2) 0.0610(2) Uani 1 1 d . . . . .
S1G S 0.4876(2) 0.61368(19) 0.77950(16) 0.0679(14) Uani 1 1 d . U . . .
C1G C 0.4544(8) 0.6301(8) 0.8075(6) 0.069(6) Uani 1 1 d . U . . .
C2G C 0.4145(7) 0.6162(6) 0.8155(5) 0.055(5) Uani 1 1 d . U . . .
H2G H 0.3913 0.6226 0.8297 0.066 Uiso 1 1 calc R U . . .
C3G C 0.4123(9) 0.5927(7) 0.8010(6) 0.068(6) Uani 1 1 d . U . . .
H3G H 0.3880 0.5809 0.8045 0.082 Uiso 1 1 calc R U . . .
C4G C 0.4497(8) 0.5882(6) 0.7806(6) 0.064(5) Uani 1 1 d . U . . .
C5G C 0.4655(10) 0.6537(7) 0.8176(7) 0.078(7) Uani 1 1 d . U . . .
C6G C 0.4799(10) 0.6781(7) 0.8222(7) 0.078(7) Uani 1 1 d . U . . .
N1G N 0.4961(7) 0.7659(5) 0.8437(5) 0.062(5) Uani 1 1 d . U . . .
C7G C 0.5290(7) 0.7514(6) 0.8237(5) 0.055(5) Uani 1 1 d . U . . .
H7G H 0.5555 0.7606 0.8159 0.066 Uiso 1 1 calc R U . . .
C8G C 0.5216(8) 0.7248(8) 0.8162(6) 0.067(6) Uani 1 1 d . U . . .
H8G H 0.5411 0.7185 0.7999 0.080 Uiso 1 1 calc R U . . .
C9G C 0.4868(7) 0.7051(6) 0.8305(5) 0.054(5) Uani 1 1 d . U . . .
C10G C 0.4555(8) 0.7186(7) 0.8521(7) 0.077(7) Uani 1 1 d . U . . .
H10M H 0.4311 0.7072 0.8624 0.092 Uiso 1 1 calc R U . . .
C11G C 0.4607(9) 0.7480(8) 0.8579(7) 0.073(6) Uani 1 1 d . U . . .
H11G H 0.4393 0.7565 0.8720 0.088 Uiso 1 1 calc R U . . .
C12G C 0.4606(11) 0.5700(7) 0.7589(6) 0.078(7) Uani 1 1 d . U . . .
C13G C 0.4659(11) 0.5523(8) 0.7411(7) 0.088(7) Uani 1 1 d . U . . .
N2G N 0.4959(7) 0.4950(6) 0.6778(5) 0.068(5) Uani 1 1 d . U . . .
C14G C 0.4553(9) 0.4936(8) 0.6969(6) 0.076(6) Uani 1 1 d . U . . .
H14G H 0.4349 0.4802 0.6951 0.092 Uiso 1 1 calc R U . . .
C15G C 0.4465(10) 0.5107(7) 0.7167(8) 0.081(7) Uani 1 1 d . U . . .
H15G H 0.4195 0.5093 0.7298 0.098 Uiso 1 1 calc R U . . .
C16G C 0.4765(10) 0.5327(8) 0.7202(7) 0.079(6) Uani 1 1 d . U . . .
C17G C 0.5119(8) 0.5373(8) 0.6969(7) 0.076(6) Uani 1 1 d . U . . .
H17M H 0.5297 0.5541 0.6948 0.091 Uiso 1 1 calc R U . . .
C18G C 0.5212(9) 0.5182(7) 0.6771(7) 0.074(6) Uani 1 1 d . U . . .
H18M H 0.5465 0.5211 0.6621 0.088 Uiso 1 1 calc R U . . .
S2G S 0.31324(18) 0.86497(16) 0.53385(15) 0.0575(12) Uani 1 1 d . U . . .
C19G C 0.2697(7) 0.8469(5) 0.5271(5) 0.047(4) Uani 1 1 d . U . . .
C20G C 0.2318(6) 0.8579(6) 0.5411(6) 0.055(5) Uani 1 1 d . U . . .
H20M H 0.2043 0.8518 0.5386 0.066 Uiso 1 1 calc R U . . .
C21G C 0.2323(7) 0.8792(6) 0.5601(5) 0.054(5) Uani 1 1 d . U . . .
H21G H 0.2079 0.8872 0.5726 0.065 Uiso 1 1 calc R U . . .
C22G C 0.2763(6) 0.8859(5) 0.5565(5) 0.047(4) Uani 1 1 d . U . . .
C23G C 0.2792(8) 0.8215(7) 0.5136(6) 0.061(5) Uani 1 1 d . U . . .
C24G C 0.2871(7) 0.7974(6) 0.5021(5) 0.054(5) Uani 1 1 d . U . . .
N3G N 0.3203(6) 0.7033(5) 0.4815(5) 0.059(4) Uani 1 1 d . U . . .
C25G C 0.2793(8) 0.7105(7) 0.4972(6) 0.069(6) Uani 1 1 d . U . . .
H25G H 0.2600 0.6937 0.5050 0.083 Uiso 1 1 calc R U . . .
C26G C 0.2682(7) 0.7435(7) 0.5010(6) 0.065(5) Uani 1 1 d . U . . .
H26M H 0.2389 0.7502 0.5098 0.078 Uiso 1 1 calc R U . . .
C27G C 0.2969(6) 0.7681(7) 0.4928(6) 0.062(5) Uani 1 1 d . U . . .
C28G C 0.3443(9) 0.7563(8) 0.4807(7) 0.076(7) Uani 1 1 d . U . . .
H28M H 0.3670 0.7696 0.4771 0.091 Uiso 1 1 calc R U . . .
C29G C 0.3521(8) 0.7239(7) 0.4751(7) 0.073(7) Uani 1 1 d . U . . .
H29M H 0.3809 0.7159 0.4664 0.087 Uiso 1 1 calc R U . . .
C30G C 0.2936(8) 0.9062(8) 0.5722(7) 0.079(7) Uani 1 1 d . U . . .
C31G C 0.3070(7) 0.9195(7) 0.5888(6) 0.059(5) Uani 1 1 d . U . . .
N4G N 0.3499(6) 0.9666(7) 0.6468(5) 0.073(6) Uani 1 1 d . U . . .
C32G C 0.3825(8) 0.9524(7) 0.6289(6) 0.064(6) Uani 1 1 d . U . . .
H32G H 0.4140 0.9523 0.6300 0.077 Uiso 1 1 calc R U . . .
C33G C 0.3654(8) 0.9370(8) 0.6074(6) 0.073(6) Uani 1 1 d . U . . .
H33G H 0.3867 0.9280 0.5937 0.088 Uiso 1 1 calc R U . . .
C34G C 0.3220(7) 0.9353(6) 0.6064(6) 0.055(5) Uani 1 1 d . U . . .
C35G C 0.2907(6) 0.9485(6) 0.6278(6) 0.054(5) Uani 1 1 d . U . . .
H35G H 0.2596 0.9468 0.6288 0.065 Uiso 1 1 calc R U . . .
C36G C 0.3058(7) 0.9638(7) 0.6471(6) 0.062(6) Uani 1 1 d . U . . .
H36M H 0.2846 0.9726 0.6611 0.075 Uiso 1 1 calc R U . . .
O1G O 0.5244(5) 0.8307(6) 0.8070(4) 0.075(5) Uani 1 1 d . U . . .
O2G O 0.4396(5) 0.8310(5) 0.8387(5) 0.066(4) Uani 1 1 d . U . . .
O7G O 0.3500(5) 0.9520(4) 0.7167(4) 0.053(3) Uani 1 1 d . U . . .
O8G O 0.4301(5) 0.9535(5) 0.6846(4) 0.062(4) Uani 1 1 d . U . . .
C37G C 0.4388(7) 0.5532(7) 0.5807(6) 0.063(5) Uani 1 1 d . U . . .
C38G C 0.4887(7) 0.5453(6) 0.5833(5) 0.052(4) Uani 1 1 d . U . . .
C39G C 0.5052(6) 0.5756(8) 0.5540(6) 0.071(6) Uani 1 1 d . U . . .
C40G C 0.5562(7) 0.5711(6) 0.5559(6) 0.064(6) Uani 1 1 d . U . . .
H40M H 0.5765 0.5508 0.5758 0.077 Uiso 1 1 calc R U . . .
C41G C 0.5718(9) 0.5974(9) 0.5280(8) 0.086(8) Uani 1 1 d . U . . .
H41G H 0.6046 0.5928 0.5289 0.103 Uiso 1 1 calc R U . . .
C42G C 0.5492(12) 0.6283(10) 0.4997(9) 0.113(11) Uani 1 1 d . U . . .
H42G H 0.5645 0.6444 0.4810 0.135 Uiso 1 1 calc R U . . .
C43G C 0.4974(8) 0.6363(6) 0.4990(6) 0.067(6) Uani 1 1 d . U . . .
H43G H 0.4773 0.6592 0.4810 0.081 Uiso 1 1 calc R U . . .
C44G C 0.4800(8) 0.6069(8) 0.5274(6) 0.066(5) Uani 1 1 d . U . . .
C45G C 0.4271(8) 0.6148(6) 0.5248(7) 0.061(5) Uani 1 1 d . U . . .
C46G C 0.4095(8) 0.5870(6) 0.5531(6) 0.061(5) Uani 1 1 d . U . . .
C47G C 0.3584(8) 0.5922(7) 0.5532(7) 0.070(5) Uani 1 1 d . U . . .
C48G C 0.3395(9) 0.5676(8) 0.5807(7) 0.082(7) Uani 1 1 d . U . . .
C49G C 0.2907(10) 0.5727(11) 0.5856(8) 0.103(8) Uani 1 1 d . U . . .
H49G H 0.2691 0.5940 0.5673 0.124 Uiso 1 1 calc R U . . .
C50G C 0.2742(11) 0.5483(10) 0.6153(9) 0.097(8) Uani 1 1 d . U . . .
H50G H 0.2423 0.5553 0.6196 0.117 Uiso 1 1 calc R U . . .
C51G C 0.3023(10) 0.5138(11) 0.6392(9) 0.110(9) Uani 1 1 d . U . . .
H51G H 0.2910 0.4951 0.6588 0.132 Uiso 1 1 calc R U . . .
C52G C 0.3437(10) 0.5092(9) 0.6332(8) 0.099(9) Uani 1 1 d . U . . .
H52G H 0.3635 0.4850 0.6494 0.119 Uiso 1 1 calc R U . . .
C53G C 0.3654(9) 0.5326(7) 0.6077(7) 0.073(6) Uani 1 1 d . U . . .
C54G C 0.4173(7) 0.5218(7) 0.6068(6) 0.063(5) Uani 1 1 d . U . . .
O3G O 0.4400(5) 0.4906(5) 0.6317(4) 0.070(4) Uani 1 1 d . U . . .
O4G O 0.5162(5) 0.5197(4) 0.6059(4) 0.060(4) Uani 1 1 d . U . . .
O5G O 0.4048(5) 0.6447(5) 0.4985(4) 0.071(4) Uani 1 1 d . U . . .
O6G O 0.3294(5) 0.6233(5) 0.5304(5) 0.073(4) Uani 1 1 d . U . . .
C55G C 0.4479(7) 0.8715(8) 0.7796(7) 0.067(6) Uani 1 1 d . U . . .
C56G C 0.4251(7) 0.8556(7) 0.8071(6) 0.061(5) Uani 1 1 d . U . . .
C57G C 0.3717(7) 0.8684(7) 0.8026(6) 0.058(5) Uani 1 1 d . U . . .
C58G C 0.3467(8) 0.8476(7) 0.8294(7) 0.073(6) Uani 1 1 d . U . . .
H58G H 0.3617 0.8268 0.8516 0.087 Uiso 1 1 calc R U . . .
C59G C 0.2987(8) 0.8581(10) 0.8227(9) 0.105(10) Uani 1 1 d . U . . .
H59G H 0.2825 0.8428 0.8413 0.126 Uiso 1 1 calc R U . . .
C60G C 0.2722(12) 0.8873(9) 0.7932(9) 0.098(9) Uani 1 1 d . U . . .
H60G H 0.2395 0.8926 0.7899 0.118 Uiso 1 1 calc R U . . .
C61G C 0.3002(8) 0.9094(9) 0.7670(7) 0.079(7) Uani 1 1 d . U . . .
H61G H 0.2846 0.9315 0.7459 0.095 Uiso 1 1 calc R U . . .
C62G C 0.3500(6) 0.9002(6) 0.7711(5) 0.049(4) Uani 1 1 d . U . . .
C63G C 0.3761(7) 0.9216(7) 0.7427(6) 0.058(5) Uani 1 1 d . U . . .
C64G C 0.4234(7) 0.9081(7) 0.7448(6) 0.060(5) Uani 1 1 d . U . . .
C65G C 0.4489(6) 0.9259(6) 0.7163(5) 0.049(4) Uani 1 1 d . U . . .
C66G C 0.5003(3) 0.9104(5) 0.7185(4) 0.066(6) Uani 1 1 d G U . . .
C67G C 0.5248(4) 0.9289(4) 0.6895(3) 0.068(6) Uani 1 1 d G U . . .
H67G H 0.5086 0.9502 0.6681 0.082 Uiso 1 1 calc R U . . .
C68G C 0.5730(4) 0.9162(5) 0.6919(4) 0.089(9) Uani 1 1 d G U . . .
H68G H 0.5897 0.9289 0.6721 0.106 Uiso 1 1 calc R U . . .
C69G C 0.5967(3) 0.8850(5) 0.7232(4) 0.097(9) Uani 1 1 d G U . . .
H69G H 0.6296 0.8763 0.7248 0.116 Uiso 1 1 calc R U . . .
C70G C 0.5722(4) 0.8664(5) 0.7522(4) 0.092(9) Uani 1 1 d G U . . .
H70G H 0.5884 0.8451 0.7736 0.110 Uiso 1 1 calc R U . . .
C71G C 0.5240(4) 0.8791(5) 0.7498(3) 0.077(7) Uani 1 1 d G U . . .
C72G C 0.4965(6) 0.8620(6) 0.7799(6) 0.058(5) Uani 1 1 d . U . . .
C1H C 0.4985(4) 0.7924(4) 0.9138(4) 0.063(5) Uani 1 1 d DG U . . .
C2H C 0.5348(5) 0.7624(3) 0.9129(4) 0.075(5) Uani 1 1 d DG U . . .
C3H C 0.5708(4) 0.7782(4) 0.8940(4) 0.077(5) Uani 1 1 d DG U . . .
C4H C 0.5567(4) 0.8179(4) 0.8832(4) 0.073(5) Uani 1 1 d DG U . . .
C5H C 0.5120(4) 0.8267(3) 0.8955(4) 0.062(5) Uani 1 1 d DG U . . .
C6H C 0.4559(8) 0.7861(8) 0.9343(8) 0.102(9) Uani 1 1 d D U . . .
H6H1 H 0.4560 0.7593 0.9441 0.154 Uiso 1 1 calc R U . . .
H6H2 H 0.4560 0.7924 0.9543 0.154 Uiso 1 1 calc R U . . .
H6H3 H 0.4279 0.8025 0.9180 0.154 Uiso 1 1 calc R U . . .
C7H C 0.5352(10) 0.7216(5) 0.9316(8) 0.106(8) Uani 1 1 d D U . . .
H7H1 H 0.5055 0.7192 0.9423 0.159 Uiso 1 1 calc R U . . .
H7H2 H 0.5397 0.7114 0.9141 0.159 Uiso 1 1 calc R U . . .
H7H3 H 0.5606 0.7071 0.9507 0.159 Uiso 1 1 calc R U . . .
C8H C 0.6186(7) 0.7580(9) 0.8859(9) 0.111(10) Uani 1 1 d D U . . .
H8H1 H 0.6213 0.7307 0.8956 0.167 Uiso 1 1 calc R U . . .
H8H2 H 0.6211 0.7693 0.8597 0.167 Uiso 1 1 calc R U . . .
H8H3 H 0.6435 0.7612 0.8973 0.167 Uiso 1 1 calc R U . . .
C9H C 0.5804(11) 0.8491(8) 0.8594(7) 0.114(10) Uani 1 1 d D U . . .
H9H1 H 0.5617 0.8738 0.8571 0.171 Uiso 1 1 calc R U . . .
H9H2 H 0.6114 0.8429 0.8704 0.171 Uiso 1 1 calc R U . . .
H9H3 H 0.5830 0.8504 0.8353 0.171 Uiso 1 1 calc R U . . .
C10H C 0.4858(7) 0.8666(5) 0.8895(7) 0.073(6) Uani 1 1 d D U . . .
H10N H 0.5042 0.8844 0.8759 0.110 Uiso 1 1 calc R U . . .
H10O H 0.4560 0.8747 0.8759 0.110 Uiso 1 1 calc R U . . .
H10P H 0.4803 0.8663 0.9130 0.110 Uiso 1 1 calc R U . . .
C11H C 0.5558(6) 0.4139(5) 0.6883(3) 0.095(7) Uani 1 1 d DG U . . .
C12H C 0.5820(5) 0.4303(6) 0.6585(4) 0.087(6) Uani 1 1 d DG U . . .
C13H C 0.5620(6) 0.4318(6) 0.6277(4) 0.087(6) Uani 1 1 d DG U . . .
C14H C 0.5235(6) 0.4163(6) 0.6385(4) 0.093(6) Uani 1 1 d DG U . . .
C15H C 0.5196(5) 0.4052(4) 0.6759(4) 0.083(5) Uani 1 1 d DG U . . .
C16H C 0.5628(10) 0.4102(9) 0.7255(5) 0.135(12) Uani 1 1 d D U . . .
H16J H 0.5904 0.4182 0.7267 0.202 Uiso 1 1 calc R U . . .
H16K H 0.5355 0.4266 0.7301 0.202 Uiso 1 1 calc R U . . .
H16L H 0.5670 0.3836 0.7438 0.202 Uiso 1 1 calc R U . . .
C17H C 0.6253(7) 0.4406(9) 0.6599(9) 0.110(9) Uani 1 1 d D U . . .
H17N H 0.6315 0.4371 0.6842 0.164 Uiso 1 1 calc R U . . .
H17O H 0.6513 0.4241 0.6543 0.164 Uiso 1 1 calc R U . . .
H17P H 0.6218 0.4673 0.6422 0.164 Uiso 1 1 calc R U . . .
C18H C 0.5781(11) 0.4491(10) 0.5890(6) 0.137(13) Uani 1 1 d D U . . .
H18N H 0.5586 0.4465 0.5728 0.205 Uiso 1 1 calc R U . . .
H18O H 0.5753 0.4762 0.5805 0.205 Uiso 1 1 calc R U . . .
H18P H 0.6105 0.4356 0.5891 0.205 Uiso 1 1 calc R U . . .
C19H C 0.4876(10) 0.4159(10) 0.6139(8) 0.124(11) Uani 1 1 d D U . . .
H19J H 0.4649 0.4033 0.6287 0.186 Uiso 1 1 calc R U . . .
H19K H 0.4716 0.4422 0.5965 0.186 Uiso 1 1 calc R U . . .
H19L H 0.5034 0.4020 0.6008 0.186 Uiso 1 1 calc R U . . .
C20H C 0.4791(12) 0.3938(15) 0.6980(10) 0.181(19) Uani 1 1 d D U . . .
H20N H 0.4586 0.3892 0.6841 0.272 Uiso 1 1 calc R U . . .
H20O H 0.4910 0.3705 0.7207 0.272 Uiso 1 1 calc R U . . .
H20P H 0.4618 0.4145 0.7033 0.272 Uiso 1 1 calc R U . . .
C21H C 0.3473(5) 0.6105(3) 0.4573(4) 0.065(4) Uani 1 1 d DG U . . .
C22H C 0.3002(4) 0.6282(4) 0.4592(5) 0.080(6) Uani 1 1 d DG U . . .
C23H C 0.2926(4) 0.6684(3) 0.4391(5) 0.109(9) Uani 1 1 d DG U . . .
C24H C 0.3350(4) 0.6755(3) 0.4248(4) 0.058(4) Uani 1 1 d DG U . . .
C25H C 0.3689(4) 0.6398(3) 0.4360(4) 0.073(5) Uani 1 1 d DG U . . .
C26H C 0.3714(9) 0.5689(5) 0.4817(6) 0.091(8) Uani 1 1 d D U . . .
H26N H 0.4036 0.5629 0.4757 0.137 Uiso 1 1 calc R U . . .
H26O H 0.3709 0.5640 0.5070 0.137 Uiso 1 1 calc R U . . .
H26P H 0.3552 0.5528 0.4783 0.137 Uiso 1 1 calc R U . . .
C27H C 0.2656(8) 0.6086(7) 0.4814(7) 0.089(7) Uani 1 1 d D U . . .
H27J H 0.2792 0.5809 0.4926 0.134 Uiso 1 1 calc R U . . .
H27K H 0.2570 0.6164 0.5004 0.134 Uiso 1 1 calc R U . . .
H27L H 0.2378 0.6156 0.4659 0.134 Uiso 1 1 calc R U . . .
C28H C 0.2452(7) 0.6993(7) 0.4247(9) 0.109(9) Uani 1 1 d D U . . .
H28N H 0.2506 0.7246 0.4118 0.164 Uiso 1 1 calc R U . . .
H28O H 0.2289 0.6948 0.4081 0.164 Uiso 1 1 calc R U . . .
H28P H 0.2264 0.6979 0.4450 0.164 Uiso 1 1 calc R U . . .
C29H C 0.3423(11) 0.7116(5) 0.3912(6) 0.103(9) Uani 1 1 d D U . . .
H29N H 0.3755 0.7082 0.3880 0.155 Uiso 1 1 calc R U . . .
H29O H 0.3263 0.7150 0.3696 0.155 Uiso 1 1 calc R U . . .
H29P H 0.3295 0.7341 0.3950 0.155 Uiso 1 1 calc R U . . .
C30H C 0.4195(5) 0.6326(7) 0.4281(6) 0.076(6) Uani 1 1 d D U . . .
H30J H 0.4343 0.6051 0.4394 0.113 Uiso 1 1 calc R U . . .
H30K H 0.4218 0.6437 0.4019 0.113 Uiso 1 1 calc R U . . .
H30L H 0.4351 0.6445 0.4380 0.113 Uiso 1 1 calc R U . . .
C31H C 0.3693(5) 1.0359(5) 0.6925(3) 0.070(6) Uani 1 1 d DG U . . .
C32H C 0.3949(4) 1.0427(6) 0.6614(4) 0.091(8) Uani 1 1 d DG U . . .
C33H C 0.3641(5) 1.0513(7) 0.6323(3) 0.099(9) Uani 1 1 d DG U . . .
C34H C 0.3195(5) 1.0498(6) 0.6455(4) 0.088(8) Uani 1 1 d DG U . . .
C35H C 0.3228(4) 1.0403(6) 0.6827(4) 0.077(6) Uani 1 1 d DG U . . .
C36H C 0.3902(13) 1.0211(16) 0.7303(6) 0.18(2) Uani 1 1 d D U . . .
H36N H 0.4230 1.0210 0.7294 0.277 Uiso 1 1 calc R U . . .
H36O H 0.3734 1.0376 0.7407 0.277 Uiso 1 1 calc R U . . .
H36P H 0.3879 0.9950 0.7454 0.277 Uiso 1 1 calc R U . . .
C37H C 0.4468(6) 1.0344(13) 0.6616(10) 0.152(17) Uani 1 1 d D U . . .
H37J H 0.4560 1.0415 0.6369 0.228 Uiso 1 1 calc R U . . .
H37K H 0.4572 1.0492 0.6710 0.228 Uiso 1 1 calc R U . . .
H37L H 0.4609 1.0071 0.6770 0.228 Uiso 1 1 calc R U . . .
C38H C 0.3733(11) 1.0628(8) 0.5923(5) 0.111(11) Uani 1 1 d D U . . .
H38J H 0.4061 1.0619 0.5890 0.166 Uiso 1 1 calc R U . . .
H38K H 0.3656 1.0450 0.5854 0.166 Uiso 1 1 calc R U . . .
H38L H 0.3540 1.0888 0.5770 0.166 Uiso 1 1 calc R U . . .
C39H C 0.2737(7) 1.0590(10) 0.6241(8) 0.117(12) Uani 1 1 d D U . . .
H39J H 0.2488 1.0554 0.6405 0.175 Uiso 1 1 calc R U . . .
H39K H 0.2660 1.0856 0.6050 0.175 Uiso 1 1 calc R U . . .
H39L H 0.2774 1.0419 0.6132 0.175 Uiso 1 1 calc R U . . .
C40H C 0.2838(8) 1.0363(11) 0.7076(8) 0.112(11) Uani 1 1 d D U . . .
H40N H 0.2552 1.0407 0.6943 0.168 Uiso 1 1 calc R U . . .
H40O H 0.2918 1.0105 0.7280 0.168 Uiso 1 1 calc R U . . .
H40P H 0.2793 1.0551 0.7166 0.168 Uiso 1 1 calc R U . . .
Ir1I Ir 0.65132(3) 0.52693(3) 0.84605(2) 0.0657(2) Uani 1 1 d . . . . .
Ir2I Ir 0.35020(3) 0.93476(3) 0.36529(2) 0.0628(2) Uani 1 1 d . . . . .
Ir3I Ir 0.10576(3) 0.92114(3) 0.45576(2) 0.0546(2) Uani 1 1 d . . . . .
Ir4I Ir 0.39300(3) 0.51185(4) 0.92866(3) 0.0989(5) Uani 1 1 d . . . . .
S1I S 0.53607(19) 0.73653(16) 0.59661(16) 0.0646(14) Uani 1 1 d . U . . .
C1I C 0.5564(7) 0.7341(6) 0.6363(6) 0.063(6) Uani 1 1 d . U . . .
C2I C 0.5558(9) 0.7710(7) 0.6293(6) 0.073(6) Uani 1 1 d . U . . .
H2I H 0.5677 0.7765 0.6463 0.087 Uiso 1 1 calc R U . . .
C3I C 0.5359(8) 0.7991(6) 0.5948(6) 0.067(6) Uani 1 1 d . U . . .
H3I H 0.5308 0.8256 0.5869 0.081 Uiso 1 1 calc R U . . .
C4I C 0.5253(7) 0.7862(6) 0.5752(5) 0.058(5) Uani 1 1 d . U . . .
C5I C 0.5721(7) 0.6992(7) 0.6680(7) 0.068(6) Uani 1 1 d . U . . .
C6I C 0.5819(8) 0.6710(8) 0.6958(7) 0.077(7) Uani 1 1 d . U . . .
N1I N 0.6179(6) 0.5760(5) 0.7968(5) 0.065(5) Uani 1 1 d . U . . .
C7I C 0.6106(10) 0.5720(7) 0.7674(7) 0.080(7) Uani 1 1 d . U . . .
H7I H 0.6165 0.5470 0.7698 0.096 Uiso 1 1 calc R U . . .
C8I C 0.5951(7) 0.6023(7) 0.7346(6) 0.066(6) Uani 1 1 d . U . . .
H8I H 0.5860 0.5986 0.7154 0.079 Uiso 1 1 calc R U . . .
C9I C 0.5925(7) 0.6393(8) 0.7292(6) 0.069(6) Uani 1 1 d . U . . .
C10I C 0.6005(7) 0.6419(7) 0.7599(6) 0.069(6) Uani 1 1 d . U . . .
H10Q H 0.5959 0.6667 0.7576 0.083 Uiso 1 1 calc R U . . .
C11I C 0.6149(8) 0.6105(6) 0.7949(7) 0.070(6) Uani 1 1 d . U . . .
H11I H 0.6219 0.6134 0.8152 0.083 Uiso 1 1 calc R U . . .
C12I C 0.4978(8) 0.8077(7) 0.5385(7) 0.065(5) Uani 1 1 d . U . . .
C13I C 0.4813(7) 0.8264(5) 0.5094(6) 0.056(5) Uani 1 1 d . U . . .
N2I N 0.3967(6) 0.8985(6) 0.4113(5) 0.064(5) Uani 1 1 d . U . . .
C14I C 0.4090(7) 0.8592(7) 0.4260(6) 0.058(5) Uani 1 1 d . U . . .
H14I H 0.3979 0.8479 0.4139 0.069 Uiso 1 1 calc R U . . .
C15I C 0.4368(7) 0.8358(7) 0.4576(5) 0.058(5) Uani 1 1 d . U . . .
H15I H 0.4450 0.8089 0.4670 0.070 Uiso 1 1 calc R U . . .
C16I C 0.4529(8) 0.8519(7) 0.4758(6) 0.064(5) Uani 1 1 d . U . . .
C17I C 0.4417(7) 0.8907(6) 0.4621(6) 0.058(5) Uani 1 1 d . U . . .
H17Q H 0.4532 0.9017 0.4743 0.070 Uiso 1 1 calc R U . . .
C18I C 0.4132(8) 0.9140(7) 0.4301(6) 0.064(5) Uani 1 1 d . U . . .
H18Q H 0.4049 0.9410 0.4210 0.077 Uiso 1 1 calc R U . . .
S2I S 0.18601(19) 0.71116(16) 0.70978(15) 0.0596(13) Uani 1 1 d . U . . .
C19I C 0.1629(7) 0.7592(5) 0.6902(5) 0.048(4) Uani 1 1 d . U . . .
C20I C 0.1645(7) 0.7717(6) 0.7147(5) 0.057(5) Uani 1 1 d . U . . .
H20Q H 0.1518 0.7977 0.7091 0.069 Uiso 1 1 calc R U . . .
C21I C 0.1846(7) 0.7459(6) 0.7466(5) 0.058(5) Uani 1 1 d . U . . .
H21I H 0.1893 0.7518 0.7655 0.069 Uiso 1 1 calc R U . . .
C22I C 0.1979(6) 0.7109(6) 0.7501(5) 0.051(4) Uani 1 1 d . U . . .
C23I C 0.1427(7) 0.7829(6) 0.6521(6) 0.051(4) Uani 1 1 d . U . . .
C24I C 0.1338(6) 0.7989(5) 0.6226(5) 0.042(4) Uani 1 1 d . U . . .
N3I N 0.1076(6) 0.8817(5) 0.5112(4) 0.054(4) Uani 1 1 d . U . . .
C25I C 0.1129(7) 0.8454(7) 0.5211(6) 0.060(5) Uani 1 1 d . U . . .
H25I H 0.1102 0.8378 0.5031 0.072 Uiso 1 1 calc R U . . .
C26I C 0.1222(7) 0.8180(5) 0.5569(5) 0.054(5) Uani 1 1 d . U . . .
H26Q H 0.1285 0.7918 0.5630 0.065 Uiso 1 1 calc R U . . .
C27I C 0.1224(7) 0.8285(7) 0.5835(6) 0.058(5) Uani 1 1 d . U . . .
C28I C 0.1161(7) 0.8672(6) 0.5719(5) 0.051(4) Uani 1 1 d . U . . .
H28Q H 0.1181 0.8755 0.5894 0.061 Uiso 1 1 calc R U . . .
C29I C 0.1072(8) 0.8935(7) 0.5365(6) 0.068(6) Uani 1 1 d . U . . .
H29Q H 0.1007 0.9199 0.5296 0.082 Uiso 1 1 calc R U . . .
C30I C 0.2238(8) 0.6766(6) 0.7807(6) 0.061(5) Uani 1 1 d . U . . .
C31I C 0.2505(8) 0.6473(8) 0.8052(6) 0.070(6) Uani 1 1 d . U . . .
N4I N 0.3464(5) 0.5576(6) 0.8861(5) 0.068(5) Uani 1 1 d . U . . .
C32I C 0.3310(9) 0.5537(9) 0.8607(6) 0.086(7) Uani 1 1 d . U . . .
H32I H 0.3437 0.5303 0.8597 0.103 Uiso 1 1 calc R U . . .
C33I C 0.2958(7) 0.5824(9) 0.8338(7) 0.085(7) Uani 1 1 d . U . . .
H33I H 0.2833 0.5774 0.8167 0.102 Uiso 1 1 calc R U . . .
C34I C 0.2801(8) 0.6175(9) 0.8328(6) 0.074(6) Uani 1 1 d . U . . .
C35I C 0.2944(9) 0.6244(9) 0.8618(6) 0.087(7) Uani 1 1 d . U . . .
H35I H 0.2826 0.6478 0.8629 0.105 Uiso 1 1 calc R U . . .
C36I C 0.3289(9) 0.5910(9) 0.8890(6) 0.081(6) Uani 1 1 d . U . . .
H36Q H 0.3394 0.5924 0.9092 0.097 Uiso 1 1 calc R U . . .
O1I O 0.6020(5) 0.5556(5) 0.8693(4) 0.082(5) Uani 1 1 d . U . . .
O2I O 0.5990(5) 0.5063(5) 0.8418(4) 0.073(4) Uani 1 1 d . U . . .
O7I O 0.4271(4) 0.5042(5) 0.8867(4) 0.075(5) Uani 1 1 d . U . . .
O8I O 0.4321(6) 0.5504(7) 0.9167(5) 0.097(6) Uani 1 1 d . U . . .
C37I C 0.2605(8) 0.9134(8) 0.4215(5) 0.066(6) Uani 1 1 d . U . . .
C38I C 0.2822(8) 0.9408(6) 0.4207(5) 0.060(5) Uani 1 1 d . U . . .
C39I C 0.2699(6) 0.9576(6) 0.4448(5) 0.052(5) Uani 1 1 d . U . . .
C40I C 0.2924(9) 0.9792(6) 0.4496(6) 0.063(5) Uani 1 1 d . U . . .
H40Q H 0.3194 0.9827 0.4368 0.076 Uiso 1 1 calc R U . . .
C41I C 0.2799(7) 0.9969(6) 0.4712(6) 0.060(5) Uani 1 1 d . U . . .
H41I H 0.2978 1.0120 0.4728 0.072 Uiso 1 1 calc R U . . .
C42I C 0.2398(9) 0.9922(9) 0.4913(7) 0.080(7) Uani 1 1 d . U . . .
H42I H 0.2310 1.0034 0.5070 0.096 Uiso 1 1 calc R U . . .
C43I C 0.2130(7) 0.9700(6) 0.4871(5) 0.053(5) Uani 1 1 d . U . . .
H43I H 0.1853 0.9668 0.4988 0.063 Uiso 1 1 calc R U . . .
C44I C 0.2310(6) 0.9530(5) 0.4639(6) 0.053(5) Uani 1 1 d . U . . .
C45I C 0.2006(8) 0.9292(6) 0.4588(5) 0.057(5) Uani 1 1 d . U . . .
C46I C 0.2191(7) 0.9087(6) 0.4392(5) 0.054(5) Uani 1 1 d . U . . .
C47I C 0.1974(6) 0.8822(7) 0.4409(6) 0.060(5) Uani 1 1 d . U . . .
C48I C 0.2195(7) 0.8573(7) 0.4237(6) 0.059(5) Uani 1 1 d . U . . .
C49I C 0.1991(7) 0.8315(7) 0.4249(6) 0.060(5) Uani 1 1 d . U . . .
H49I H 0.1717 0.8296 0.4375 0.072 Uiso 1 1 calc R U . . .
C50I C 0.2153(8) 0.8067(8) 0.4087(7) 0.070(6) Uani 1 1 d . U . . .
H50I H 0.1989 0.7900 0.4084 0.084 Uiso 1 1 calc R U . . .
C51I C 0.2590(11) 0.8096(9) 0.3930(8) 0.092(8) Uani 1 1 d . U . . .
H51I H 0.2748 0.7920 0.3845 0.110 Uiso 1 1 calc R U . . .
C52I C 0.2785(9) 0.8378(8) 0.3902(7) 0.074(7) Uani 1 1 d . U . . .
H52I H 0.3051 0.8414 0.3770 0.089 Uiso 1 1 calc R U . . .
C53I C 0.2590(6) 0.8612(6) 0.4068(6) 0.057(5) Uani 1 1 d . U . . .
C54I C 0.2823(7) 0.8903(7) 0.4051(6) 0.060(5) Uani 1 1 d . U . . .
O3I O 0.3170(5) 0.8913(5) 0.3867(4) 0.070(4) Uani 1 1 d . U . . .
O4I O 0.3163(5) 0.9515(5) 0.4021(4) 0.061(4) Uani 1 1 d . U . . .
O5I O 0.1601(5) 0.9320(4) 0.4731(4) 0.055(3) Uani 1 1 d . U . . .
O6I O 0.1590(4) 0.8771(4) 0.4549(4) 0.054(3) Uani 1 1 d . U . . .
C55I C 0.5378(6) 0.5315(5) 0.8708(6) 0.055(5) Uani 1 1 d . U . . .
C56I C 0.5544(9) 0.5121(6) 0.8520(6) 0.068(6) Uani 1 1 d . U . . .
C57I C 0.5280(9) 0.4913(7) 0.8417(8) 0.082(7) Uani 1 1 d . U . . .
C58I C 0.5452(10) 0.4746(8) 0.8209(8) 0.087(7) Uani 1 1 d . U . . .
H58I H 0.5759 0.4750 0.8140 0.105 Uiso 1 1 calc R U . . .
C59I C 0.5225(11) 0.4567(9) 0.8083(11) 0.108(10) Uani 1 1 d . U . . .
H59I H 0.5351 0.4459 0.7927 0.129 Uiso 1 1 calc R U . . .
C60I C 0.4757(11) 0.4569(9) 0.8227(11) 0.108(10) Uani 1 1 d . U . . .
H60I H 0.4577 0.4439 0.8175 0.129 Uiso 1 1 calc R U . . .
C61I C 0.4581(9) 0.4742(8) 0.8423(9) 0.089(8) Uani 1 1 d . U . . .
H61I H 0.4267 0.4754 0.8478 0.106 Uiso 1 1 calc R U . . .
C62I C 0.4818(11) 0.4910(7) 0.8555(9) 0.093(8) Uani 1 1 d . U . . .
C63I C 0.4633(8) 0.5098(5) 0.8742(6) 0.060(5) Uani 1 1 d . U . . .
C64I C 0.4886(8) 0.5307(7) 0.8842(6) 0.072(6) Uani 1 1 d . U . . .
C65I C 0.4710(10) 0.5516(7) 0.9020(6) 0.077(6) Uani 1 1 d . U . . .
C66I C 0.4927(9) 0.5776(8) 0.9055(6) 0.079(6) Uani 1 1 d . U . . .
C67I C 0.4691(8) 0.6032(9) 0.9178(7) 0.083(7) Uani 1 1 d . U . . .
H67I H 0.4375 0.6052 0.9230 0.100 Uiso 1 1 calc R U . . .
C68I C 0.4925(11) 0.6263(9) 0.9225(8) 0.089(7) Uani 1 1 d . U . . .
H68I H 0.4779 0.6427 0.9326 0.106 Uiso 1 1 calc R U . . .
C69I C 0.5373(11) 0.6244(11) 0.9121(8) 0.102(9) Uani 1 1 d . U . . .
H69I H 0.5532 0.6397 0.9156 0.123 Uiso 1 1 calc R U . . .
C70I C 0.5593(11) 0.6025(9) 0.8976(8) 0.095(8) Uani 1 1 d . U . . .
H70I H 0.5895 0.6036 0.8898 0.114 Uiso 1 1 calc R U . . .
C71I C 0.5374(8) 0.5764(7) 0.8933(7) 0.075(6) Uani 1 1 d . U . . .
C72I C 0.5615(6) 0.5529(6) 0.8774(6) 0.061(5) Uani 1 1 d . U . . .
C1J C 0.7153(6) 0.5281(3) 0.8660(4) 0.075(6) Uani 1 1 d DG U . . .
C2J C 0.7204(5) 0.5294(3) 0.8314(3) 0.074(6) Uani 1 1 d DG U . . .
C3J C 0.7129(5) 0.4956(4) 0.8339(3) 0.067(6) Uani 1 1 d DG U . . .
C4J C 0.7032(5) 0.4734(3) 0.8701(3) 0.065(5) Uani 1 1 d DG U . . .
C5J C 0.7047(6) 0.4935(4) 0.8899(3) 0.082(7) Uani 1 1 d DG U . . .
C6J C 0.7214(9) 0.5583(7) 0.8751(8) 0.101(9) Uani 1 1 d D U . . .
H6J1 H 0.7286 0.5791 0.8534 0.151 Uiso 1 1 calc R U . . .
H6J2 H 0.6926 0.5684 0.8839 0.151 Uiso 1 1 calc R U . . .
H6J3 H 0.7469 0.5471 0.8939 0.151 Uiso 1 1 calc R U . . .
C7J C 0.7359(9) 0.5585(7) 0.7990(6) 0.098(10) Uani 1 1 d D U . . .
H7J1 H 0.7385 0.5791 0.8039 0.147 Uiso 1 1 calc R U . . .
H7J2 H 0.7661 0.5466 0.7933 0.147 Uiso 1 1 calc R U . . .
H7J3 H 0.7131 0.5690 0.7784 0.147 Uiso 1 1 calc R U . . .
C8J C 0.7171(11) 0.4807(7) 0.8054(6) 0.091(8) Uani 1 1 d D U . . .
H8J1 H 0.7095 0.4562 0.8160 0.136 Uiso 1 1 calc R U . . .
H8J2 H 0.6956 0.4992 0.7842 0.136 Uiso 1 1 calc R U . . .
H8J3 H 0.7490 0.4771 0.7980 0.136 Uiso 1 1 calc R U . . .
C9J C 0.6966(8) 0.4328(5) 0.8863(8) 0.116(12) Uani 1 1 d D U . . .
H9J1 H 0.6968 0.4254 0.8671 0.173 Uiso 1 1 calc R U . . .
H9J2 H 0.7219 0.4147 0.9048 0.173 Uiso 1 1 calc R U . . .
H9J3 H 0.6668 0.4327 0.8973 0.173 Uiso 1 1 calc R U . . .
C10J C 0.6966(10) 0.4817(9) 0.9296(4) 0.109(11) Uani 1 1 d D U . . .
H10R H 0.6999 0.5015 0.9355 0.164 Uiso 1 1 calc R U . . .
H10S H 0.6652 0.4786 0.9341 0.164 Uiso 1 1 calc R U . . .
H10T H 0.7194 0.4575 0.9447 0.164 Uiso 1 1 calc R U . . .
C11J C 0.3944(4) 0.9671(5) 0.3300(5) 0.083(7) Uani 1 1 d DG U . . .
C12J C 0.3485(4) 0.9914(4) 0.3230(4) 0.069(6) Uani 1 1 d DG U . . .
C13J C 0.3193(4) 0.9753(4) 0.3126(5) 0.077(6) Uani 1 1 d DG U . . .
C14J C 0.3473(5) 0.9411(4) 0.3130(5) 0.096(8) Uani 1 1 d DG U . . .
C15J C 0.3937(4) 0.9360(4) 0.3238(5) 0.087(7) Uani 1 1 d DG U . . .
C16J C 0.4358(6) 0.9750(8) 0.3414(7) 0.098(9) Uani 1 1 d D U . . .
H16M H 0.4638 0.9544 0.3447 0.147 Uiso 1 1 calc R U . . .
H16N H 0.4398 0.9994 0.3227 0.147 Uiso 1 1 calc R U . . .
H16O H 0.4305 0.9762 0.3643 0.147 Uiso 1 1 calc R U . . .
C17J C 0.3326(7) 1.0260(5) 0.3283(6) 0.069(6) Uani 1 1 d D U . . .
H17R H 0.2993 1.0374 0.3215 0.104 Uiso 1 1 calc R U . . .
H17S H 0.3387 1.0190 0.3538 0.104 Uiso 1 1 calc R U . . .
H17T H 0.3495 1.0445 0.3132 0.104 Uiso 1 1 calc R U . . .
C18J C 0.2684(7) 0.9951(8) 0.2970(9) 0.116(12) Uani 1 1 d D U . . .
H18R H 0.2570 1.0182 0.3000 0.174 Uiso 1 1 calc R U . . .
H18S H 0.2664 1.0020 0.2712 0.174 Uiso 1 1 calc R U . . .
H18T H 0.2493 0.9776 0.3099 0.174 Uiso 1 1 calc R U . . .
C19J C 0.3332(10) 0.9137(8) 0.3024(9) 0.117(11) Uani 1 1 d D U . . .
H19M H 0.2997 0.9225 0.2960 0.175 Uiso 1 1 calc R U . . .
H19N H 0.3499 0.9132 0.2817 0.175 Uiso 1 1 calc R U . . .
H19O H 0.3411 0.8879 0.3229 0.175 Uiso 1 1 calc R U . . .
C20J C 0.4359(7) 0.9053(8) 0.3245(8) 0.118(13) Uani 1 1 d D U . . .
H20R H 0.4637 0.9082 0.3330 0.177 Uiso 1 1 calc R U . . .
H20S H 0.4318 0.8801 0.3409 0.177 Uiso 1 1 calc R U . . .
H20T H 0.4396 0.9078 0.3001 0.177 Uiso 1 1 calc R U . . .
C21J C 0.0873(4) 0.9627(3) 0.4002(3) 0.049(4) Uani 1 1 d DG U . . .
C22J C 0.0669(5) 0.9322(4) 0.4102(4) 0.061(5) Uani 1 1 d DG U . . .
C23J C 0.0361(5) 0.9324(4) 0.4373(4) 0.077(6) Uani 1 1 d DG U . . .
C24J C 0.0375(5) 0.9630(4) 0.4441(3) 0.084(7) Uani 1 1 d DG U . . .
C25J C 0.0691(5) 0.9817(3) 0.4212(4) 0.073(6) Uani 1 1 d DG U . . .
C26J C 0.1213(6) 0.9737(6) 0.3716(5) 0.077(7) Uani 1 1 d D U . . .
H26R H 0.1299 0.9957 0.3701 0.115 Uiso 1 1 calc R U . . .
H26S H 0.1492 0.9522 0.3779 0.115 Uiso 1 1 calc R U . . .
H26T H 0.1069 0.9804 0.3481 0.115 Uiso 1 1 calc R U . . .
C27J C 0.0741(8) 0.9054(6) 0.3942(6) 0.067(6) Uani 1 1 d D U . . .
H27M H 0.0970 0.9109 0.3760 0.100 Uiso 1 1 calc R U . . .
H27N H 0.0855 0.8790 0.4133 0.100 Uiso 1 1 calc R U . . .
H27O H 0.0446 0.9086 0.3827 0.100 Uiso 1 1 calc R U . . .
C28J C 0.0050(7) 0.9052(8) 0.4549(6) 0.109(11) Uani 1 1 d D U . . .
H28R H -0.0129 0.9112 0.4728 0.164 Uiso 1 1 calc R U . . .
H28S H -0.0164 0.9083 0.4362 0.164 Uiso 1 1 calc R U . . .
H28T H 0.0245 0.8787 0.4668 0.164 Uiso 1 1 calc R U . . .
C29J C 0.0117(8) 0.9732(9) 0.4724(7) 0.105(11) Uani 1 1 d D U . . .
H29R H 0.0189 0.9956 0.4713 0.157 Uiso 1 1 calc R U . . .
H29S H -0.0219 0.9789 0.4676 0.157 Uiso 1 1 calc R U . . .
H29T H 0.0214 0.9516 0.4966 0.157 Uiso 1 1 calc R U . . .
C30J C 0.0860(10) 1.0126(6) 0.4230(8) 0.102(10) Uani 1 1 d D U . . .
H30M H 0.1076 1.0208 0.4042 0.153 Uiso 1 1 calc R U . . .
H30N H 0.0594 1.0344 0.4190 0.153 Uiso 1 1 calc R U . . .
H30O H 0.1019 1.0024 0.4468 0.153 Uiso 1 1 calc R U . . .
C31J C 0.4247(5) 0.4620(7) 0.9762(7) 0.158(13) Uani 1 1 d DG U . . .
C32J C 0.3924(7) 0.4545(6) 0.9587(7) 0.150(11) Uani 1 1 d DG U . . .
C33J C 0.3478(6) 0.4787(6) 0.9572(6) 0.108(9) Uani 1 1 d DG U . . .
C34J C 0.3525(5) 0.5011(6) 0.9738(6) 0.101(8) Uani 1 1 d DG U . . .
C35J C 0.4000(6) 0.4908(7) 0.9856(6) 0.126(10) Uani 1 1 d DG U . . .
C36J C 0.4759(9) 0.4407(15) 0.9855(14) 0.23(3) Uani 1 1 d D U . . .
H36R H 0.4905 0.4512 0.9974 0.349 Uiso 1 1 calc R U . . .
H36S H 0.4792 0.4135 1.0017 0.349 Uiso 1 1 calc R U . . .
H36T H 0.4909 0.4434 0.9632 0.349 Uiso 1 1 calc R U . . .
C37J C 0.4013(14) 0.4297(10) 0.9406(10) 0.191(19) Uani 1 1 d D U . . .
H37M H 0.3718 0.4306 0.9311 0.287 Uiso 1 1 calc R U . . .
H37N H 0.4211 0.4389 0.9207 0.287 Uiso 1 1 calc R U . . .
H37O H 0.4169 0.4034 0.9582 0.287 Uiso 1 1 calc R U . . .
C38J C 0.3016(9) 0.4766(12) 0.9441(11) 0.136(13) Uani 1 1 d D U . . .
H38M H 0.2756 0.4962 0.9456 0.204 Uiso 1 1 calc R U . . .
H38N H 0.3031 0.4809 0.9190 0.204 Uiso 1 1 calc R U . . .
H38O H 0.2971 0.4513 0.9595 0.204 Uiso 1 1 calc R U . . .
C39J C 0.3151(12) 0.5347(9) 0.9753(12) 0.19(2) Uani 1 1 d D U . . .
H39M H 0.3284 0.5447 0.9886 0.285 Uiso 1 1 calc R U . . .
H39N H 0.3044 0.5550 0.9507 0.285 Uiso 1 1 calc R U . . .
H39O H 0.2887 0.5257 0.9877 0.285 Uiso 1 1 calc R U . . .
C40J C 0.4219(13) 0.5090(13) 1.0023(12) 0.22(2) Uani 1 1 d D U . . .
H40R H 0.3976 0.5280 1.0062 0.323 Uiso 1 1 calc R U . . .
H40S H 0.4385 0.4893 1.0256 0.323 Uiso 1 1 calc R U . . .
H40T H 0.4437 0.5215 0.9861 0.323 Uiso 1 1 calc R U . . .
Ir1K Ir 0.30413(3) 0.17791(3) 0.36345(3) 0.0652(2) Uani 1 1 d . . . . .
Ir2K Ir 0.97009(2) 0.12952(2) 0.27574(2) 0.04503(18) Uani 1 1 d . . . . .
Ir3K Ir 0.97708(3) 0.29570(2) 0.33728(2) 0.0528(2) Uani 1 1 d . . . . .
Ir4K Ir 0.33896(4) 0.29613(3) 0.47099(3) 0.0719(3) Uani 1 1 d . . . . .
S1K S 0.63369(17) 0.14134(19) 0.29973(15) 0.0634(14) Uani 1 1 d . U . . .
C1K C 0.5805(6) 0.1669(7) 0.2734(6) 0.061(5) Uani 1 1 d . U . . .
C2K C 0.5861(7) 0.1937(8) 0.2382(7) 0.077(7) Uani 1 1 d . U . . .
H2K H 0.5618 0.2118 0.2203 0.092 Uiso 1 1 calc R U . . .
C3K C 0.6360(8) 0.1889(8) 0.2339(7) 0.075(7) Uani 1 1 d . U . . .
H3K H 0.6472 0.2034 0.2115 0.090 Uiso 1 1 calc R U . . .
C4K C 0.6656(7) 0.1630(7) 0.2633(6) 0.061(5) Uani 1 1 d . U . . .
C5K C 0.5393(8) 0.1638(8) 0.2876(8) 0.077(7) Uani 1 1 d . U . . .
C6K C 0.5026(7) 0.1635(7) 0.3013(6) 0.061(5) Uani 1 1 d . U . . .
N1K N 0.3699(6) 0.1702(7) 0.3400(6) 0.084(7) Uani 1 1 d . U . . .
C7K C 0.4076(7) 0.1413(7) 0.3630(6) 0.064(6) Uani 1 1 d . U . . .
H7K H 0.4040 0.1237 0.3870 0.077 Uiso 1 1 calc R U . . .
C8K C 0.4500(6) 0.1399(8) 0.3487(7) 0.070(6) Uani 1 1 d . U . . .
H8K H 0.4761 0.1203 0.3636 0.084 Uiso 1 1 calc R U . . .
C9K C 0.4572(7) 0.1637(7) 0.3158(6) 0.059(5) Uani 1 1 d . U . . .
C10K C 0.4191(8) 0.1973(9) 0.2932(7) 0.078(7) Uani 1 1 d . U . . .
H10U H 0.4226 0.2167 0.2701 0.093 Uiso 1 1 calc R U . . .
C11K C 0.3770(9) 0.1973(8) 0.3097(7) 0.080(7) Uani 1 1 d . U . . .
H11K H 0.3514 0.2191 0.2976 0.096 Uiso 1 1 calc R U . . .
C12K C 0.7113(8) 0.1573(7) 0.2682(6) 0.064(5) Uani 1 1 d . U . . .
C13K C 0.7535(7) 0.1511(7) 0.2719(6) 0.064(6) Uani 1 1 d . U . . .
N2K N 0.8995(7) 0.1375(5) 0.2770(5) 0.063(4) Uani 1 1 d . U . . .
C14K C 0.8697(8) 0.1596(7) 0.2440(6) 0.064(6) Uani 1 1 d . U . . .
H14K H 0.8823 0.1729 0.2219 0.076 Uiso 1 1 calc R U . . .
C15K C 0.8251(6) 0.1615(7) 0.2444(6) 0.060(5) Uani 1 1 d . U . . .
H15K H 0.8071 0.1748 0.2218 0.072 Uiso 1 1 calc R U . . .
C16K C 0.8039(7) 0.1463(7) 0.2739(6) 0.056(5) Uani 1 1 d . U . . .
C17K C 0.8300(6) 0.1274(5) 0.3061(6) 0.049(4) Uani 1 1 d . U . . .
H17U H 0.8158 0.1173 0.3282 0.059 Uiso 1 1 calc R U . . .
C18K C 0.8754(6) 0.1234(5) 0.3061(5) 0.043(4) Uani 1 1 d . U . . .
H18U H 0.8926 0.1092 0.3290 0.051 Uiso 1 1 calc R U . . .
S2K S 0.6544(2) 0.3329(2) 0.41044(19) 0.0748(16) Uani 1 1 d . U . . .
C19K C 0.6797(9) 0.3664(8) 0.3779(7) 0.079(7) Uani 1 1 d . U . . .
C20K C 0.6463(9) 0.4012(8) 0.3577(7) 0.084(7) Uani 1 1 d . U . . .
H20U H 0.6532 0.4236 0.3395 0.100 Uiso 1 1 calc R U . . .
C21K C 0.6018(9) 0.3989(8) 0.3678(8) 0.088(8) Uani 1 1 d . U . . .
H21K H 0.5749 0.4195 0.3562 0.106 Uiso 1 1 calc R U . . .
C22K C 0.5995(8) 0.3638(8) 0.3965(7) 0.072(6) Uani 1 1 d . U . . .
C23K C 0.7270(8) 0.3570(7) 0.3730(6) 0.068(6) Uani 1 1 d . U . . .
C24K C 0.7702(8) 0.3452(7) 0.3709(7) 0.067(6) Uani 1 1 d . U . . .
N3K N 0.9069(7) 0.3086(5) 0.3473(5) 0.062(5) Uani 1 1 d . U . . .
C25K C 0.8775(7) 0.3404(6) 0.3203(7) 0.063(5) Uani 1 1 d . U . . .
H25K H 0.8881 0.3534 0.2971 0.075 Uiso 1 1 calc R U . . .
C26K C 0.8292(8) 0.3541(7) 0.3277(6) 0.069(6) Uani 1 1 d . U . . .
H26U H 0.8088 0.3764 0.3094 0.083 Uiso 1 1 calc R U . . .
C27K C 0.8124(7) 0.3335(6) 0.3631(6) 0.057(5) Uani 1 1 d . U . . .
C28K C 0.8459(8) 0.3024(5) 0.3883(6) 0.054(5) Uani 1 1 d . U . . .
H28U H 0.8380 0.2884 0.4122 0.065 Uiso 1 1 calc R U . . .
C29K C 0.8901(7) 0.2916(8) 0.3792(6) 0.064(6) Uani 1 1 d . U . . .
H29U H 0.9109 0.2696 0.3975 0.077 Uiso 1 1 calc R U . . .
C30K C 0.5580(9) 0.3515(7) 0.4133(7) 0.072(6) Uani 1 1 d . U . . .
C31K C 0.5271(12) 0.3423(10) 0.4242(7) 0.099(9) Uani 1 1 d . U . . .
N4K N 0.4013(8) 0.3093(6) 0.4561(5) 0.078(5) Uani 1 1 d . U . . .
C32K C 0.4391(10) 0.2926(8) 0.4765(8) 0.086(7) Uani 1 1 d . U . . .
H32K H 0.4365 0.2739 0.5003 0.103 Uiso 1 1 calc R U . . .
C33K C 0.4834(9) 0.2974(7) 0.4694(6) 0.071(6) Uani 1 1 d . U . . .
H33K H 0.5100 0.2803 0.4853 0.085 Uiso 1 1 calc R U . . .
C34K C 0.4857(8) 0.3315(7) 0.4349(6) 0.072(6) Uani 1 1 d . U . . .
C35K C 0.4450(8) 0.3522(7) 0.4154(7) 0.076(6) Uani 1 1 d . U . . .
H35K H 0.4441 0.3756 0.3944 0.091 Uiso 1 1 calc R U . . .
C36K C 0.4020(10) 0.3409(7) 0.4246(7) 0.080(7) Uani 1 1 d . U . . .
H36U H 0.3747 0.3554 0.4086 0.096 Uiso 1 1 calc R U . . .
O1K O 0.3428(5) 0.1640(5) 0.4095(4) 0.069(4) Uani 1 1 d . U . . .
O2K O 0.3087(5) 0.2309(5) 0.3468(4) 0.068(4) Uani 1 1 d . U . . .
O7K O 0.3328(6) 0.3096(4) 0.4174(4) 0.072(4) Uani 1 1 d . U . . .
O8K O 0.3768(6) 0.2426(4) 0.4757(4) 0.067(4) Uani 1 1 d . U . . .
C37K C 0.9581(6) 0.1989(5) 0.3029(4) 0.036(3) Uani 1 1 d . U . . .
C38K C 0.9482(7) 0.2120(5) 0.2654(5) 0.047(4) Uani 1 1 d . U . . .
C39K C 0.9355(7) 0.2531(6) 0.2379(5) 0.055(5) Uani 1 1 d . U . . .
C40K C 0.9213(9) 0.2622(7) 0.2030(6) 0.068(5) Uani 1 1 d . U . . .
H40U H 0.9209 0.2431 0.1963 0.082 Uiso 1 1 calc R U . . .
C41K C 0.9079(10) 0.3000(8) 0.1790(7) 0.085(7) Uani 1 1 d . U . . .
H41K H 0.9013 0.3082 0.1540 0.102 Uiso 1 1 calc R U . . .
C42K C 0.9039(11) 0.3276(8) 0.1922(7) 0.086(7) Uani 1 1 d . U . . .
H42K H 0.8904 0.3537 0.1757 0.104 Uiso 1 1 calc R U . . .
C43K C 0.9176(8) 0.3198(6) 0.2254(6) 0.058(5) Uani 1 1 d . U . . .
H43K H 0.9179 0.3392 0.2317 0.069 Uiso 1 1 calc R U . . .
C44K C 0.9315(7) 0.2806(5) 0.2506(5) 0.048(4) Uani 1 1 d . U . . .
C45K C 0.9476(7) 0.2695(6) 0.2871(5) 0.057(5) Uani 1 1 d . U . . .
C46K C 0.9580(7) 0.2292(5) 0.3134(5) 0.044(4) Uani 1 1 d . U . . .
C47K C 0.9702(5) 0.2177(5) 0.3489(4) 0.042(4) Uani 1 1 d . U . . .
C48K C 0.9828(5) 0.1762(5) 0.3764(5) 0.043(4) Uani 1 1 d . U . . .
C49K C 0.9959(7) 0.1658(6) 0.4128(5) 0.053(5) Uani 1 1 d . U . . .
H49K H 0.9962 0.1847 0.4198 0.064 Uiso 1 1 calc R U . . .
C50K C 1.0074(7) 0.1293(5) 0.4364(6) 0.050(4) Uani 1 1 d . U . . .
H50K H 1.0175 0.1221 0.4605 0.060 Uiso 1 1 calc R U . . .
C51K C 1.0055(7) 0.0995(6) 0.4273(5) 0.051(5) Uani 1 1 d . U . . .
H51K H 1.0133 0.0733 0.4447 0.062 Uiso 1 1 calc R U . . .
C52K C 0.9917(5) 0.1120(4) 0.3917(4) 0.036(4) Uani 1 1 d . U . . .
H52K H 0.9904 0.0939 0.3839 0.043 Uiso 1 1 calc R U . . .
C53K C 0.9795(5) 0.1507(6) 0.3670(5) 0.046(4) Uani 1 1 d . U . . .
C54K C 0.9669(6) 0.1610(6) 0.3277(5) 0.049(5) Uani 1 1 d . U . . .
O3K O 0.9528(5) 0.1878(4) 0.2519(3) 0.052(3) Uani 1 1 d . U . . .
O4K O 0.9656(4) 0.1333(3) 0.3233(3) 0.041(3) Uani 1 1 d . U . . .
O5K O 0.9730(4) 0.2396(4) 0.3642(4) 0.046(3) Uani 1 1 d . U . . .
O6K O 0.9495(5) 0.2969(4) 0.2917(4) 0.057(3) Uani 1 1 d . U . . .
C55K C 0.3384(7) 0.2283(6) 0.4027(5) 0.059(5) Uani 1 1 d . U . . .
C56K C 0.3527(7) 0.1859(6) 0.4203(5) 0.053(4) Uani 1 1 d . U . . .
C57K C 0.3765(7) 0.1658(5) 0.4572(5) 0.050(4) Uani 1 1 d . U . . .
C58K C 0.3917(7) 0.1260(6) 0.4746(6) 0.061(5) Uani 1 1 d . U . . .
H58K H 0.3843 0.1117 0.4641 0.073 Uiso 1 1 calc R U . . .
C59K C 0.4170(8) 0.1082(7) 0.5066(6) 0.074(6) Uani 1 1 d . U . . .
H59K H 0.4285 0.0812 0.5179 0.088 Uiso 1 1 calc R U . . .
C60K C 0.4266(9) 0.1268(8) 0.5232(7) 0.079(6) Uani 1 1 d . U . . .
H60K H 0.4466 0.1127 0.5448 0.095 Uiso 1 1 calc R U . . .
C61K C 0.4075(8) 0.1679(7) 0.5096(7) 0.075(6) Uani 1 1 d . U . . .
H61K H 0.4107 0.1813 0.5224 0.090 Uiso 1 1 calc R U . . .
C62K C 0.3833(8) 0.1855(6) 0.4747(6) 0.061(5) Uani 1 1 d . U . . .
C63K C 0.3658(7) 0.2297(5) 0.4570(6) 0.052(4) Uani 1 1 d . U . . .
C64K C 0.3446(8) 0.2484(6) 0.4220(5) 0.061(5) Uani 1 1 d . U . . .
C65K C 0.3306(9) 0.2876(7) 0.4029(6) 0.070(6) Uani 1 1 d . U . . .
C66K C 0.3168(8) 0.3083(7) 0.3637(6) 0.066(5) Uani 1 1 d . U . . .
C67K C 0.3091(9) 0.3467(8) 0.3453(6) 0.078(6) Uani 1 1 d . U . . .
H67K H 0.3118 0.3604 0.3579 0.094 Uiso 1 1 calc R U . . .
C68K C 0.2973(8) 0.3660(7) 0.3086(6) 0.068(5) Uani 1 1 d . U . . .
H68K H 0.2940 0.3927 0.2959 0.082 Uiso 1 1 calc R U . . .
C69K C 0.2904(9) 0.3476(7) 0.2899(6) 0.073(6) Uani 1 1 d . U . . .
H69K H 0.2781 0.3614 0.2654 0.088 Uiso 1 1 calc R U . . .
C70K C 0.3021(10) 0.3074(8) 0.3084(7) 0.082(6) Uani 1 1 d . U . . .
H70K H 0.3030 0.2930 0.2958 0.099 Uiso 1 1 calc R U . . .
C71K C 0.3124(7) 0.2893(6) 0.3459(6) 0.062(5) Uani 1 1 d . U . . .
C72K C 0.3180(6) 0.2463(6) 0.3664(5) 0.050(4) Uani 1 1 d . U . . .
C1L C 0.2358(6) 0.1744(4) 0.3811(4) 0.080(6) Uani 1 1 d DG U . . .
C2L C 0.2328(7) 0.1982(4) 0.3431(4) 0.090(7) Uani 1 1 d DG U . . .
C3L C 0.2600(7) 0.1761(5) 0.3272(3) 0.090(7) Uani 1 1 d DG U . . .
C4L C 0.2798(6) 0.1387(4) 0.3554(4) 0.080(6) Uani 1 1 d DG U . . .
C5L C 0.2648(6) 0.1376(4) 0.3886(3) 0.086(6) Uani 1 1 d DG U . . .
C6L C 0.2106(9) 0.1845(9) 0.4094(6) 0.095(8) Uani 1 1 d D U . . .
H6L1 H 0.1927 0.2115 0.3978 0.142 Uiso 1 1 calc R U . . .
H6L2 H 0.1895 0.1685 0.4208 0.142 Uiso 1 1 calc R U . . .
H6L3 H 0.2333 0.1801 0.4279 0.142 Uiso 1 1 calc R U . . .
C7L C 0.2072(9) 0.2395(6) 0.3238(8) 0.121(11) Uani 1 1 d D U . . .
H7L1 H 0.1913 0.2475 0.3412 0.182 Uiso 1 1 calc R U . . .
H7L2 H 0.2292 0.2544 0.3119 0.182 Uiso 1 1 calc R U . . .
H7L3 H 0.1843 0.2436 0.3056 0.182 Uiso 1 1 calc R U . . .
C8L C 0.2648(14) 0.1878(10) 0.2863(5) 0.132(13) Uani 1 1 d D U . . .
H8L1 H 0.2861 0.1665 0.2837 0.197 Uiso 1 1 calc R U . . .
H8L2 H 0.2342 0.1941 0.2744 0.197 Uiso 1 1 calc R U . . .
H8L3 H 0.2770 0.2101 0.2751 0.197 Uiso 1 1 calc R U . . .
C9L C 0.3101(9) 0.1038(7) 0.3508(8) 0.104(9) Uani 1 1 d D U . . .
H9L1 H 0.3157 0.1119 0.3252 0.157 Uiso 1 1 calc R U . . .
H9L2 H 0.3398 0.0936 0.3651 0.157 Uiso 1 1 calc R U . . .
H9L3 H 0.2938 0.0839 0.3592 0.157 Uiso 1 1 calc R U . . .
C10L C 0.2754(11) 0.1040(7) 0.4266(5) 0.100(9) Uani 1 1 d D U . . .
H10V H 0.2600 0.1123 0.4440 0.151 Uiso 1 1 calc R U . . .
H10W H 0.2639 0.0834 0.4275 0.151 Uiso 1 1 calc R U . . .
H10$ H 0.3090 0.0947 0.4327 0.151 Uiso 1 1 calc R U . . .
C11L C 1.0102(5) 0.0708(4) 0.2930(3) 0.068(5) Uani 1 1 d DG U . . .
C12L C 0.9824(5) 0.0842(4) 0.2608(3) 0.063(5) Uani 1 1 d DG U . . .
C13L C 0.9957(5) 0.1157(4) 0.2332(3) 0.066(5) Uani 1 1 d DG U . . .
C14L C 1.0318(5) 0.1219(4) 0.2483(3) 0.065(5) Uani 1 1 d DG U . . .
C15L C 1.0408(5) 0.0941(4) 0.2853(3) 0.060(5) Uani 1 1 d DG U . . .
C16L C 1.0059(7) 0.0389(6) 0.3292(5) 0.076(7) Uani 1 1 d D U . . .
H16P H 1.0291 0.0353 0.3470 0.114 Uiso 1 1 calc R U . . .
H16Q H 0.9747 0.0454 0.3370 0.114 Uiso 1 1 calc R U . . .
H16R H 1.0110 0.0153 0.3273 0.114 Uiso 1 1 calc R U . . .
C17L C 0.9452(8) 0.0683(6) 0.2569(7) 0.085(8) Uani 1 1 d D U . . .
H17V H 0.9313 0.0827 0.2319 0.128 Uiso 1 1 calc R U . . .
H17W H 0.9584 0.0414 0.2629 0.128 Uiso 1 1 calc R U . . .
H17$ H 0.9212 0.0704 0.2734 0.128 Uiso 1 1 calc R U . . .
C18L C 0.9741(11) 0.1424(7) 0.1940(5) 0.102(10) Uani 1 1 d D U . . .
H18V H 0.9912 0.1615 0.1817 0.153 Uiso 1 1 calc R U . . .
H18W H 0.9760 0.1273 0.1812 0.153 Uiso 1 1 calc R U . . .
H18$ H 0.9415 0.1552 0.1944 0.153 Uiso 1 1 calc R U . . .
C19L C 1.0604(9) 0.1500(7) 0.2273(7) 0.107(10) Uani 1 1 d D U . . .
H19P H 1.0830 0.1488 0.2441 0.160 Uiso 1 1 calc R U . . .
H19Q H 1.0768 0.1433 0.2093 0.160 Uiso 1 1 calc R U . . .
H19R H 1.0397 0.1760 0.2151 0.160 Uiso 1 1 calc R U . . .
C20L C 1.0750(8) 0.0903(8) 0.3131(7) 0.102(10) Uani 1 1 d D U . . .
H20V H 1.0739 0.0686 0.3364 0.153 Uiso 1 1 calc R U . . .
H20W H 1.1065 0.0863 0.3050 0.153 Uiso 1 1 calc R U . . .
H20$ H 1.0668 0.1137 0.3157 0.153 Uiso 1 1 calc R U . . .
C21L C 1.0224(6) 0.3002(4) 0.3714(3) 0.077(5) Uani 1 1 d DG U . . .
C22L C 1.0506(6) 0.2840(4) 0.3510(4) 0.079(6) Uani 1 1 d DG U . . .
C23L C 1.0397(6) 0.3106(4) 0.3138(4) 0.091(7) Uani 1 1 d DG U . . .
C24L C 1.0048(6) 0.3431(4) 0.3112(3) 0.072(5) Uani 1 1 d DG U . . .
C25L C 0.9941(6) 0.3367(4) 0.3468(4) 0.075(6) Uani 1 1 d DG U . . .
C26L C 1.0233(10) 0.2812(9) 0.4123(4) 0.112(10) Uani 1 1 d D U . . .
H26V H 1.0007 0.2981 0.4199 0.169 Uiso 1 1 calc R U . . .
H26W H 1.0154 0.2570 0.4210 0.169 Uiso 1 1 calc R U . . .
H26$ H 1.0545 0.2763 0.4225 0.169 Uiso 1 1 calc R U . . .
C27L C 1.0823(9) 0.2442(5) 0.3652(8) 0.100(9) Uani 1 1 d D U . . .
H27P H 1.0975 0.2408 0.3451 0.150 Uiso 1 1 calc R U . . .
H27Q H 1.1059 0.2401 0.3829 0.150 Uiso 1 1 calc R U . . .
H27R H 1.0641 0.2257 0.3768 0.150 Uiso 1 1 calc R U . . .
C28L C 1.0575(12) 0.3042(9) 0.2808(7) 0.134(13) Uani 1 1 d D U . . .
H28V H 1.0443 0.3274 0.2584 0.200 Uiso 1 1 calc R U . . .
H28W H 1.0915 0.2982 0.2819 0.200 Uiso 1 1 calc R U . . .
H28$ H 1.0479 0.2829 0.2815 0.200 Uiso 1 1 calc R U . . .
C29L C 0.9838(9) 0.3784(6) 0.2751(5) 0.089(7) Uani 1 1 d D U . . .
H29V H 0.9605 0.3972 0.2798 0.133 Uiso 1 1 calc R U . . .
H29W H 1.0085 0.3897 0.2621 0.133 Uiso 1 1 calc R U . . .
H29$ H 0.9692 0.3707 0.2603 0.133 Uiso 1 1 calc R U . . .
C30L C 0.9608(11) 0.3645(7) 0.3573(9) 0.126(12) Uani 1 1 d D U . . .
H30P H 0.9455 0.3876 0.3354 0.188 Uiso 1 1 calc R U . . .
H30Q H 0.9374 0.3527 0.3718 0.188 Uiso 1 1 calc R U . . .
H30R H 0.9780 0.3714 0.3714 0.188 Uiso 1 1 calc R U . . .
C31L C 0.2872(7) 0.3399(4) 0.4795(5) 0.102(8) Uani 1 1 d DG U . . .
C32L C 0.2645(6) 0.3148(5) 0.4772(5) 0.108(9) Uani 1 1 d DG U . . .
C33L C 0.2860(6) 0.2773(4) 0.5044(5) 0.097(9) Uani 1 1 d DG U . . .
C34L C 0.3221(5) 0.2791(4) 0.5234(4) 0.075(6) Uani 1 1 d DG U . . .
C35L C 0.3228(6) 0.3179(4) 0.5080(4) 0.082(7) Uani 1 1 d DG U . . .
C36L C 0.2780(11) 0.3809(6) 0.4508(8) 0.143(15) Uani 1 1 d D U . . .
H36V H 0.2506 0.3876 0.4350 0.214 Uiso 1 1 calc R U . . .
H36W H 0.2724 0.3975 0.4624 0.214 Uiso 1 1 calc R U . . .
H36$ H 0.3049 0.3842 0.4364 0.214 Uiso 1 1 calc R U . . .
C37L C 0.2282(9) 0.3242(9) 0.4495(7) 0.121(11) Uani 1 1 d D U . . .
H37P H 0.2186 0.3518 0.4338 0.181 Uiso 1 1 calc R U . . .
H37Q H 0.2406 0.3111 0.4350 0.181 Uiso 1 1 calc R U . . .
H37R H 0.2013 0.3158 0.4614 0.181 Uiso 1 1 calc R U . . .
C38L C 0.2709(11) 0.2409(7) 0.5133(10) 0.126(12) Uani 1 1 d D U . . .
H38P H 0.2916 0.2188 0.5331 0.189 Uiso 1 1 calc R U . . .
H38Q H 0.2389 0.2442 0.5204 0.189 Uiso 1 1 calc R U . . .
H38R H 0.2725 0.2369 0.4918 0.189 Uiso 1 1 calc R U . . .
C39L C 0.3496(9) 0.2467(7) 0.5587(6) 0.095(8) Uani 1 1 d D U . . .
H39P H 0.3433 0.2227 0.5636 0.143 Uiso 1 1 calc R U . . .
H39Q H 0.3829 0.2442 0.5563 0.143 Uiso 1 1 calc R U . . .
H39R H 0.3401 0.2526 0.5788 0.143 Uiso 1 1 calc R U . . .
C40L C 0.3561(11) 0.3333(8) 0.5196(8) 0.119(12) Uani 1 1 d D U . . .
H40V H 0.3489 0.3611 0.5044 0.178 Uiso 1 1 calc R U . . .
H40W H 0.3527 0.3276 0.5450 0.178 Uiso 1 1 calc R U . . .
H40$ H 0.3880 0.3214 0.5168 0.178 Uiso 1 1 calc R U . . .
S1T S 0.1455(3) 0.8694(2) 0.83304(18) 0.086(2) Uani 1 1 d D . . . .
O1T O 0.1042(6) 0.8984(5) 0.8342(5) 0.107(7) Uani 1 1 d D . . . .
O2T O 0.1368(6) 0.8341(4) 0.8402(5) 0.091(6) Uani 1 1 d D . . . .
O3T O 0.1725(8) 0.8842(7) 0.8038(4) 0.141(11) Uani 1 1 d D . . . .
C1T C 0.1797(5) 0.8593(4) 0.8709(4) 0.058(5) Uani 1 1 d D . . . .
F1T F 0.2154(4) 0.8259(4) 0.8798(4) 0.086(4) Uani 1 1 d D . . . .
F2T F 0.1997(5) 0.8851(4) 0.8672(4) 0.086(4) Uani 1 1 d D . . . .
F3T F 0.1572(5) 0.8507(4) 0.9009(4) 0.086(4) Uani 1 1 d D . . . .
S2T S 0.0804(2) 0.9744(2) 0.0779(2) 0.085(2) Uani 1 1 d D . . . .
O4T O 0.1026(11) 0.9619(9) 0.1111(7) 0.168(13) Uani 1 1 d D . . . .
O5T O 0.0892(6) 1.0102(5) 0.0481(7) 0.108(8) Uani 1 1 d D . . . .
O6T O 0.0880(6) 0.9451(4) 0.0642(5) 0.076(4) Uani 1 1 d D . . . .
C2T C 0.0210(8) 0.9862(7) 0.0836(6) 0.087(9) Uani 1 1 d D . . . .
F4T F 0.0111(5) 1.0170(6) 0.0915(6) 0.115(6) Uani 1 1 d D . . . .
F5T F 0.0036(5) 0.9609(5) 0.1036(4) 0.101(5) Uani 1 1 d D . . . .
F6T F -0.0046(4) 1.0030(4) 0.0508(4) 0.079(4) Uani 1 1 d D . . . .
S3T S 0.4655(3) 0.7439(3) 0.4297(2) 0.114(3) Uani 1 1 d D . . . .
O7T O 0.4438(6) 0.7576(5) 0.4541(4) 0.082(5) Uani 1 1 d D . . . .
O8T O 0.4461(7) 0.7165(6) 0.4272(6) 0.111(7) Uani 1 1 d D . . . .
O9T O 0.5153(5) 0.7345(9) 0.4309(7) 0.173(15) Uani 1 1 d D . . . .
C3T C 0.4498(8) 0.7826(6) 0.3873(5) 0.103(10) Uani 1 1 d D U . . .
F7T F 0.4689(11) 0.8119(7) 0.3820(8) 0.220(14) Uani 1 1 d D U . . .
F8T F 0.4066(8) 0.7973(8) 0.3808(7) 0.209(13) Uani 1 1 d D U . . .
F9T F 0.4672(11) 0.7727(6) 0.3616(5) 0.192(14) Uani 1 1 d D . . . .
S4T S 0.5841(3) 0.9858(3) 0.5711(2) 0.091(2) Uani 1 1 d . . . . .
O10T O 0.6008(10) 0.9819(9) 0.6029(7) 0.143(10) Uani 1 1 d . . . . .
O11T O 0.5930(8) 0.9511(7) 0.5684(6) 0.102(7) Uani 1 1 d . . . . .
O12T O 0.5930(6) 1.0177(6) 0.5400(6) 0.099(6) Uani 1 1 d . . . . .
C4T C 0.5235(9) 1.0009(7) 0.5744(7) 0.071(6) Uani 1 1 d . U . . .
F10T F 0.5089(7) 0.9700(7) 0.6007(5) 0.124(6) Uani 1 1 d . U . . .
F11T F 0.5010(5) 1.0057(4) 0.5430(4) 0.092(4) Uani 1 1 d . . . . .
F12T F 0.5076(8) 1.0335(8) 0.5756(7) 0.143(8) Uani 1 1 d . U . . .
S5T S 0.8481(3) 0.4415(2) 0.8618(3) 0.099(2) Uani 1 1 d . . . . .
O13T O 0.8209(10) 0.4171(7) 0.8813(10) 0.168(15) Uani 1 1 d . . . . .
O14T O 0.8284(7) 0.4739(7) 0.8236(7) 0.161(14) Uani 1 1 d . . . . .
O15T O 0.8982(8) 0.4172(6) 0.8610(6) 0.106(6) Uani 1 1 d . . . . .
C5T C 0.8518(12) 0.4574(10) 0.8915(9) 0.097(9) Uani 1 1 d . U . . .
F13T F 0.8100(6) 0.4806(6) 0.8955(8) 0.142(9) Uani 1 1 d . . . . .
F14T F 0.8692(11) 0.4280(9) 0.9254(8) 0.175(10) Uani 1 1 d . U . . .
F15T F 0.8811(9) 0.4809(7) 0.8791(9) 0.175(11) Uani 1 1 d . . . . .
S6T S 0.3591(3) 0.4394(2) 0.7475(2) 0.090(2) Uani 1 1 d . . . . .
O16T O 0.3619(9) 0.4257(5) 0.7848(6) 0.112(7) Uani 1 1 d . . . . .
O17T O 0.3385(11) 0.4809(5) 0.7247(6) 0.131(10) Uani 1 1 d . . . . .
O18T O 0.3986(12) 0.4220(12) 0.7318(10) 0.188(16) Uani 1 1 d . . . . .
C6T C 0.3141(12) 0.4194(10) 0.7388(8) 0.096(9) Uani 1 1 d . U . . .
F16T F 0.3301(7) 0.3801(5) 0.7590(5) 0.105(5) Uani 1 1 d . U . . .
F17T F 0.3136(10) 0.4259(7) 0.7052(6) 0.148(8) Uani 1 1 d . U . . .
F18T F 0.2789(8) 0.4328(12) 0.7488(12) 0.229(19) Uani 1 1 d . . . . .
S7T S 0.8859(2) 0.2311(2) 0.51012(17) 0.0730(17) Uani 1 1 d . . . . .
O19T O 0.8728(6) 0.2554(7) 0.5274(6) 0.098(6) Uani 1 1 d . . . . .
O20T O 0.9058(6) 0.1894(5) 0.5354(4) 0.080(5) Uani 1 1 d . . . . .
O21T O 0.8528(6) 0.2391(6) 0.4827(4) 0.086(5) Uani 1 1 d . . . . .
C7T C 0.9345(8) 0.2428(8) 0.4868(7) 0.071(7) Uani 1 1 d . . . . .
F19T F 0.9698(5) 0.2412(5) 0.5046(4) 0.087(4) Uani 1 1 d . . . . .
F20T F 0.9480(5) 0.2260(4) 0.4656(4) 0.079(4) Uani 1 1 d . . . . .
F21T F 0.9236(6) 0.2836(5) 0.4611(5) 0.106(5) Uani 1 1 d . . . . .
S8T S 0.3397(4) 0.1546(3) 0.6562(2) 0.128(4) Uani 1 1 d D U . . .
O22T O 0.3607(14) 0.1141(5) 0.6779(9) 0.38(3) Uani 1 1 d D U . . .
O23T O 0.3044(10) 0.1733(12) 0.6722(9) 0.33(2) Uani 1 1 d D U . . .
O24T O 0.3685(7) 0.1783(6) 0.6379(6) 0.120(7) Uani 1 1 d D U . . .
C8T C 0.3088(7) 0.1545(6) 0.6223(5) 0.097(6) Uani 1 1 d D U . . .
F22T F 0.2789(7) 0.1906(5) 0.6008(6) 0.148(8) Uani 1 1 d D U . . .
F23T F 0.2812(7) 0.1330(6) 0.6339(5) 0.137(7) Uani 1 1 d D U . . .
F24T F 0.3367(7) 0.1472(8) 0.5986(6) 0.157(9) Uani 1 1 d D U . . .
S9T S 0.6293(7) 0.9563(3) 0.0897(3) 0.200(7) Uani 1 1 d D U . . .
O25T O 0.5924(10) 0.9655(12) 0.1082(7) 0.235(16) Uani 1 1 d D U . . .
O26T O 0.6587(17) 0.9157(7) 0.1057(8) 0.32(3) Uani 1 1 d D U . . .
O27T O 0.6197(12) 0.9673(6) 0.0495(5) 0.184(13) Uani 1 1 d D U . . .
C9T C 0.6667(11) 0.9833(9) 0.0868(8) 0.180(11) Uani 1 1 d D U . . .
F25T F 0.6789(7) 0.9727(11) 0.1225(7) 0.253(16) Uani 1 1 d D U . . .
F26T F 0.6979(9) 0.9840(12) 0.0669(9) 0.302(17) Uani 1 1 d D U . . .
F27T F 0.6437(12) 1.0213(7) 0.0725(9) 0.232(14) Uani 1 1 d D U . . .
S10T S 0.8658(3) 0.4398(3) 0.2186(2) 0.119(3) Uani 1 1 d D . . . .
O28T O 0.8541(8) 0.4802(5) 0.1939(6) 0.145(11) Uani 1 1 d D . . . .
O29T O 0.8663(8) 0.4293(6) 0.2565(5) 0.126(9) Uani 1 1 d D . . . .
O30T O 0.9040(7) 0.4171(10) 0.2094(9) 0.22(2) Uani 1 1 d D . . . .
C10T C 0.8201(7) 0.4252(6) 0.2107(6) 0.116(11) Uani 1 1 d D U . . .
F28T F 0.8264(9) 0.3860(6) 0.2314(8) 0.195(13) Uani 1 1 d D . . . .
F29T F 0.7813(7) 0.4406(9) 0.2191(11) 0.27(2) Uani 1 1 d D . . . .
F30T F 0.8147(8) 0.4306(8) 0.1767(6) 0.162(9) Uani 1 1 d D U . . .
S11T S 0.6182(2) 0.78327(19) 0.97894(19) 0.0739(16) Uani 1 1 d . . . . .
O31T O 0.6520(6) 0.7758(6) 1.0064(5) 0.086(5) Uani 1 1 d . . . . .
O32T O 0.5995(6) 0.8226(4) 0.9560(5) 0.083(5) Uani 1 1 d . . . . .
O33T O 0.6319(8) 0.7584(6) 0.9627(6) 0.096(6) Uani 1 1 d . . . . .
C11T C 0.5731(8) 0.7713(7) 1.0019(7) 0.070(6) Uani 1 1 d . U . . .
F31T F 0.5576(5) 0.7863(5) 1.0241(4) 0.093(5) Uani 1 1 d . . . . .
F32T F 0.5823(9) 0.7303(6) 1.0285(5) 0.134(8) Uani 1 1 d . . . . .
F33T F 0.5347(7) 0.7747(7) 0.9837(5) 0.131(7) Uani 1 1 d . . . . .
S12T S 0.6497(8) 0.5474(6) 0.6298(6) 0.284(10) Uani 1 1 d D U . . .
O34T O 0.6491(16) 0.5753(11) 0.5953(9) 0.315(18) Uani 1 1 d D U . . .
O35T O 0.6141(11) 0.5256(13) 0.6396(13) 0.270(14) Uani 1 1 d D U . . .
O36T O 0.6950(9) 0.5136(9) 0.6418(10) 0.218(12) Uani 1 1 d D U . . .
C12T C 0.6501(12) 0.5633(11) 0.6614(10) 0.341(16) Uani 1 1 d D U . . .
F34T F 0.6812(12) 0.5852(10) 0.6486(10) 0.286(14) Uani 1 1 d D U . . .
F35T F 0.6129(11) 0.5759(11) 0.6698(9) 0.256(12) Uani 1 1 d D U . . .
F36T F 0.6685(13) 0.5359(9) 0.6952(8) 0.279(14) Uani 1 1 d D U . . .
S13T S 0.0533(4) 0.2179(3) 0.1079(3) 0.138(3) Uani 1 1 d D U . . .
O37T O 0.0604(10) 0.1777(5) 0.1337(6) 0.154(9) Uani 1 1 d D U . . .
O38T O 0.0729(11) 0.2403(9) 0.1188(9) 0.189(12) Uani 1 1 d D U . . .
O39T O 0.0556(10) 0.2259(8) 0.0711(5) 0.155(9) Uani 1 1 d D U . . .
C13T C -0.0057(7) 0.2364(7) 0.1103(7) 0.176(10) Uani 1 1 d D U . . .
F37T F -0.0128(10) 0.2297(8) 0.1461(6) 0.195(10) Uani 1 1 d D U . . .
F38T F -0.0304(9) 0.2206(9) 0.1019(8) 0.205(11) Uani 1 1 d D U . . .
F39T F -0.0169(10) 0.2743(6) 0.0930(8) 0.209(11) Uani 1 1 d D U . . .
S14T S 0.8364(3) 0.3090(2) 0.72699(19) 0.0895(19) Uani 1 1 d D U . . .
O40T O 0.8855(5) 0.2979(5) 0.7376(6) 0.106(6) Uani 1 1 d D U . . .
O41T O 0.8096(8) 0.2878(8) 0.7545(6) 0.179(13) Uani 1 1 d D U . . .
O42T O 0.8146(9) 0.3480(4) 0.7070(8) 0.190(13) Uani 1 1 d D U . . .
C14T C 0.8343(8) 0.2917(8) 0.6959(7) 0.172(12) Uani 1 1 d D U . . .
F40T F 0.7877(7) 0.2976(9) 0.6861(8) 0.204(12) Uani 1 1 d D U . . .
F41T F 0.8520(9) 0.3090(13) 0.6661(7) 0.32(2) Uani 1 1 d D U . . .
F42T F 0.8513(13) 0.2535(9) 0.7093(12) 0.34(2) Uani 1 1 d D U . . .
S15T S 0.3742(3) 0.7053(3) 0.9360(3) 0.114(3) Uani 1 1 d D U . . .
O43T O 0.4147(7) 0.7182(8) 0.9365(7) 0.154(10) Uani 1 1 d D U . . .
O44T O 0.3518(8) 0.6939(7) 0.9691(5) 0.157(10) Uani 1 1 d D U . . .
O45T O 0.3795(9) 0.6812(7) 0.9196(7) 0.142(9) Uani 1 1 d D U . . .
C15T C 0.3335(7) 0.7469(6) 0.9061(6) 0.142(9) Uani 1 1 d D U . . .
F43T F 0.3502(8) 0.7600(6) 0.8717(5) 0.153(8) Uani 1 1 d D U . . .
F44T F 0.2944(6) 0.7409(7) 0.9027(7) 0.154(8) Uani 1 1 d D U . . .
F45T F 0.3270(9) 0.7761(6) 0.9141(7) 0.164(9) Uani 1 1 d D U . . .
S16T S 0.0473(4) 0.9735(3) 0.2801(2) 0.124(3) Uani 1 1 d D U . . .
O46T O 0.0937(6) 0.9773(5) 0.2831(5) 0.095(6) Uani 1 1 d D U . . .
O47T O 0.0202(9) 0.9969(8) 0.2463(5) 0.193(14) Uani 1 1 d D U . . .
O48T O 0.0211(10) 0.9647(9) 0.3113(6) 0.25(2) Uani 1 1 d D U . . .
C16T C 0.0645(9) 0.9282(6) 0.2818(7) 0.154(16) Uani 1 1 d D U . . .
F46T F 0.0950(12) 0.9013(7) 0.3123(7) 0.235(15) Uani 1 1 d D U . . .
F47T F 0.0890(11) 0.9285(8) 0.2555(6) 0.212(14) Uani 1 1 d D U . . .
F48T F 0.0276(11) 0.9143(9) 0.2859(10) 0.27(2) Uani 1 1 d D 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
Ir1A O1A 2.058(12) . ?
Ir1A O2A 2.066(13) . ?
Ir1A C1B 2.072(19) . ?
Ir1A C5B 2.08(2) . ?
Ir1A N1A 2.124(14) . ?
Ir1A C4B 2.125(19) . ?
Ir1A C2B 2.134(18) . ?
Ir1A C3B 2.18(2) . ?
Ir2A O6A 1.94(2) . ?
Ir2A C14B 2.06(2) . ?
Ir2A O5A 2.09(2) . ?
Ir2A C13B 2.106(19) . ?
Ir2A N2A 2.109(10) . ?
Ir2A C15B 2.16(2) . ?
Ir2A C12B 2.23(2) . ?
Ir2A C11B 2.26(2) . ?
Ir3A O7A 2.033(13) . ?
Ir3A O8A 2.046(16) . ?
Ir3A N3A 2.104(16) . ?
Ir3A C22B 2.116(17) . ?
Ir3A C23B 2.129(18) . ?
Ir3A C21B 2.168(16) . ?
Ir3A C24B 2.187(17) . ?
Ir3A C25B 2.211(18) . ?
Ir4A O3A 2.060(15) . ?
Ir4A O4A 2.066(12) . ?
Ir4A C35B 2.10(2) . ?
Ir4A C34B 2.108(19) . ?
Ir4A C33B 2.138(15) . ?
Ir4A N4A 2.143(19) . ?
Ir4A C32B 2.151(16) . ?
Ir4A C31B 2.170(18) . ?
S1A C1A 1.675(19) . ?
S1A C4A 1.77(2) . ?
C1A C5A 1.42(3) . ?
C1A C2A 1.45(3) . ?
C2A C3A 1.35(3) . ?
C3A C4A 1.37(3) . ?
C4A C12A 1.36(3) . ?
C5A C6A 1.20(3) . ?
C6A C9A 1.46(3) . ?
N1A C7A 1.35(3) . ?
N1A C11A 1.36(2) . ?
C7A C8A 1.41(3) . ?
C8A C9A 1.37(3) . ?
C9A C10A 1.40(3) . ?
C10A C11A 1.41(3) . ?
C12A C13A 1.25(4) . ?
C13A C16A 1.41(3) . ?
N2A C14A 1.3900 . ?
N2A C18A 1.3900 . ?
C14A C15A 1.3900 . ?
C15A C16A 1.3900 . ?
C16A C17A 1.3900 . ?
C17A C18A 1.3900 . ?
S2A C19A 1.746(19) . ?
S2A C22A 1.77(3) . ?
C19A C23A 1.35(3) . ?
C19A C20A 1.35(3) . ?
C20A C21A 1.51(3) . ?
C21A C22A 1.32(3) . ?
C22A C30A 1.42(3) . ?
C23A C24A 1.23(3) . ?
C24A C27A 1.46(3) . ?
N3A C25A 1.26(3) . ?
N3A C29A 1.39(3) . ?
C25A C26A 1.51(3) . ?
C26A C27A 1.35(3) . ?
C27A C28A 1.41(3) . ?
C28A C29A 1.38(3) . ?
C30A C31A 1.19(3) . ?
C31A C34A 1.44(3) . ?
N4A C32A 1.34(3) . ?
N4A C36A 1.40(3) . ?
C32A C33A 1.36(3) . ?
C33A C34A 1.36(3) . ?
C34A C35A 1.48(3) . ?
C35A C36A 1.40(3) . ?
O1A C54A 1.26(2) . ?
O2A C38A 1.33(2) . ?
O7A C65A 1.22(3) . ?
O8A C63A 1.35(3) . ?
C37A C46A 1.42(3) . ?
C37A C38A 1.41(3) . ?
C37A C54A 1.44(3) . ?
C38A C39A 1.46(3) . ?
C39A C44A 1.31(3) . ?
C39A C40A 1.40(3) . ?
C40A C41A 1.41(3) . ?
C41A C42A 1.43(4) . ?
C42A C43A 1.40(4) . ?
C43A C44A 1.49(3) . ?
C44A C45A 1.49(3) . ?
C45A O3A 1.29(2) . ?
C45A C46A 1.34(3) . ?
C46A C47A 1.56(3) . ?
C47A O4A 1.27(2) . ?
C47A C48A 1.48(3) . ?
C48A C49A 1.29(3) . ?
C48A C53A 1.46(3) . ?
C49A C50A 1.51(3) . ?
C50A C51A 1.42(3) . ?
C51A C52A 1.45(3) . ?
C52A C53A 1.36(3) . ?
C53A C54A 1.45(3) . ?
O5A C56A 1.32(3) . ?
O6A C72A 1.18(4) . ?
C55A C72A 1.40(4) . ?
C55A C64A 1.41(3) . ?
C55A C56A 1.51(3) . ?
C56A C57A 1.40(3) . ?
C57A C58A 1.43(3) . ?
C57A C62A 1.49(3) . ?
C58A C59A 1.32(4) . ?
C59A C60A 1.51(4) . ?
C60A C61A 1.33(4) . ?
C61A C62A 1.39(3) . ?
C62A C63A 1.47(3) . ?
C63A C64A 1.34(3) . ?
C64A C65A 1.57(3) . ?
C65A C66A 1.54(3) . ?
C66A C71A 1.34(3) . ?
C66A C67A 1.405(18) . ?
C67A C68A 1.35(3) . ?
C68A C69A 1.43(5) . ?
C69A C70A 1.37(4) . ?
C70A C71A 1.37(3) . ?
C71A C72A 1.57(4) . ?
C1B C5B 1.425(12) . ?
C1B C2B 1.431(12) . ?
C1B C6B 1.515(15) . ?
C2B C3B 1.418(12) . ?
C2B C7B 1.496(14) . ?
C3B C4B 1.420(12) . ?
C3B C8B 1.504(14) . ?
C4B C5B 1.417(12) . ?
C4B C9B 1.517(15) . ?
C5B C10B 1.519(15) . ?
C11B C12B 1.4200 . ?
C11B C15B 1.4200 . ?
C11B C16B 1.516(15) . ?
C12B C13B 1.4200 . ?
C12B C17B 1.497(15) . ?
C13B C14B 1.4200 . ?
C13B C18B 1.507(15) . ?
C14B C15B 1.4200 . ?
C14B C19B 1.531(16) . ?
C15B C20B 1.512(15) . ?
C21B C22B 1.4200 . ?
C21B C25B 1.4200 . ?
C21B C26B 1.515(15) . ?
C22B C23B 1.4200 . ?
C22B C27B 1.496(14) . ?
C23B C24B 1.4200 . ?
C23B C28B 1.495(15) . ?
C24B C25B 1.4200 . ?
C24B C29B 1.519(15) . ?
C25B C30B 1.509(15) . ?
C31B C32B 1.421(12) . ?
C31B C35B 1.426(12) . ?
C31B C36B 1.511(15) . ?
C32B C33B 1.422(12) . ?
C32B C37B 1.499(15) . ?
C33B C34B 1.434(12) . ?
C33B C38B 1.547(15) . ?
C34B C35B 1.397(12) . ?
C34B C39B 1.533(15) . ?
C35B C40B 1.522(14) . ?
Ir1C O2C 2.044(17) . ?
Ir1C O1C 2.056(18) . ?
Ir1C C4D 2.100(17) . ?
Ir1C C3D 2.109(18) . ?
Ir1C C5D 2.120(16) . ?
Ir1C N1C 2.12(2) . ?
Ir1C C2D 2.134(17) . ?
Ir1C C1D 2.141(16) . ?
Ir2C O3C 2.047(13) . ?
Ir2C O4C 2.054(13) . ?
Ir2C N2C 2.093(18) . ?
Ir2C C15D 2.106(15) . ?
Ir2C C14D 2.110(17) . ?
Ir2C C11D 2.130(15) . ?
Ir2C C13D 2.136(16) . ?
Ir2C C12D 2.148(14) . ?
Ir3C O6C 2.054(14) . ?
Ir3C N3C 2.057(17) . ?
Ir3C O5C 2.055(12) . ?
Ir3C C23D 2.099(13) . ?
Ir3C C22D 2.129(12) . ?
Ir3C C24D 2.134(13) . ?
Ir3C C21D 2.181(12) . ?
Ir3C C25D 2.184(13) . ?
Ir4C O7C 2.043(19) . ?
Ir4C O8C 2.06(2) . ?
Ir4C C34D 2.06(2) . ?
Ir4C N4C 2.074(19) . ?
Ir4C C35D 2.10(2) . ?
Ir4C C33D 2.15(2) . ?
Ir4C C31D 2.21(2) . ?
Ir4C C32D 2.24(2) . ?
S1C C1C 1.71(2) . ?
S1C C4C 1.750(18) . ?
C1C C2C 1.40(3) . ?
C1C C5C 1.46(3) . ?
C2C C3C 1.42(3) . ?
C3C C4C 1.43(3) . ?
C4C C12C 1.39(3) . ?
C5C C6C 1.17(3) . ?
C6C C9C 1.48(3) . ?
N1C C11C 1.29(3) . ?
N1C C7C 1.44(3) . ?
C7C C8C 1.28(3) . ?
C8C C9C 1.40(3) . ?
C9C C10C 1.44(4) . ?
C10C C11C 1.33(3) . ?
C12C C13C 1.19(3) . ?
C13C C16C 1.47(3) . ?
N2C C14C 1.39(3) . ?
N2C C18C 1.41(2) . ?
C14C C15C 1.34(3) . ?
C15C C16C 1.36(3) . ?
C16C C17C 1.39(3) . ?
C17C C18C 1.36(3) . ?
S2C C22C 1.73(2) . ?
S2C C19C 1.761(18) . ?
C19C C20C 1.29(3) . ?
C19C C23C 1.50(3) . ?
C20C C21C 1.43(3) . ?
C21C C22C 1.41(3) . ?
C22C C30C 1.36(3) . ?
C23C C24C 1.09(3) . ?
C24C C27C 1.49(3) . ?
N3C C29C 1.34(2) . ?
N3C C25C 1.42(2) . ?
C25C C26C 1.37(3) . ?
C26C C27C 1.37(3) . ?
C27C C28C 1.42(3) . ?
C28C C29C 1.37(3) . ?
C30C C31C 1.27(3) . ?
C31C C34C 1.38(3) . ?
N4C C36C 1.34(4) . ?
N4C C32C 1.35(4) . ?
C32C C33C 1.47(4) . ?
C33C C34C 1.32(3) . ?
C34C C35C 1.45(4) . ?
C35C C36C 1.47(4) . ?
O1C C56C 1.30(3) . ?
O2C C72C 1.35(3) . ?
O7C C63C 1.21(3) . ?
O8C C65C 1.31(3) . ?
C37C C38C 1.43(3) . ?
C37C C46C 1.44(3) . ?
C37C C54C 1.45(3) . ?
C38C O3C 1.27(3) . ?
C38C C39C 1.48(3) . ?
C39C C40C 1.35(3) . ?
C39C C44C 1.44(2) . ?
C40C C41C 1.38(3) . ?
C41C C42C 1.43(3) . ?
C42C C43C 1.44(2) . ?
C43C C44C 1.38(2) . ?
C44C C45C 1.51(2) . ?
C45C O6C 1.21(2) . ?
C45C C46C 1.44(3) . ?
C46C C47C 1.39(3) . ?
C47C O5C 1.35(2) . ?
C47C C48C 1.53(2) . ?
C48C C49C 1.37(3) . ?
C48C C53C 1.37(3) . ?
C49C C50C 1.44(3) . ?
C50C C51C 1.34(4) . ?
C51C C52C 1.48(3) . ?
C52C C53C 1.35(3) . ?
C53C C54C 1.47(3) . ?
C54C O4C 1.29(3) . ?
C55C C56C 1.32(4) . ?
C55C C72C 1.43(4) . ?
C55C C64C 1.54(3) . ?
C56C C57C 1.50(3) . ?
C57C C58C 1.3900 . ?
C57C C62C 1.3900 . ?
C58C C59C 1.3900 . ?
C59C C60C 1.3900 . ?
C60C C61C 1.3900 . ?
C61C C62C 1.3900 . ?
C62C C63C 1.53(3) . ?
C63C C64C 1.53(4) . ?
C64C C65C 1.24(4) . ?
C65C C66C 1.50(3) . ?
C66C C67C 1.3900 . ?
C66C C71C 1.3900 . ?
C67C C68C 1.3900 . ?
C68C C69C 1.3900 . ?
C69C C70C 1.3900 . ?
C70C C71C 1.3900 . ?
C71C C72C 1.54(3) . ?
C1D C5D 1.4200 . ?
C1D C2D 1.4200 . ?
C1D C6D 1.511(15) . ?
C2D C3D 1.4200 . ?
C2D C7D 1.490(15) . ?
C3D C4D 1.4200 . ?
C3D C8D 1.496(14) . ?
C4D C5D 1.4200 . ?
C4D C9D 1.521(15) . ?
C5D C10D 1.509(15) . ?
C11D C15D 1.4200 . ?
C11D C12D 1.4200 . ?
C11D C16D 1.519(13) . ?
C12D C13D 1.4200 . ?
C12D C17D 1.495(13) . ?
C13D C14D 1.4200 . ?
C13D C18D 1.496(13) . ?
C14D C15D 1.4200 . ?
C14D C19D 1.521(14) . ?
C15D C20D 1.517(14) . ?
C21D C25D 1.4200 . ?
C21D C22D 1.4200 . ?
C21D C26D 1.516(13) . ?
C22D C23D 1.4200 . ?
C22D C27D 1.506(13) . ?
C23D C24D 1.4200 . ?
C23D C28D 1.499(13) . ?
C24D C25D 1.4200 . ?
C24D C29D 1.529(13) . ?
C25D C30D 1.506(13) . ?
C31D C35D 1.4200 . ?
C31D C32D 1.4200 . ?
C31D C36D 1.508(15) . ?
C32D C33D 1.4200 . ?
C32D C37D 1.490(15) . ?
C33D C34D 1.4200 . ?
C33D C38D 1.501(15) . ?
C34D C35D 1.4200 . ?
C34D C39D 1.523(15) . ?
C35D C40D 1.503(15) . ?
Ir1E C1F 2.06(2) . ?
Ir1E O1E 2.064(13) . ?
Ir1E C5F 2.073(16) . ?
Ir1E O2E 2.107(16) . ?
Ir1E N1E 2.118(16) . ?
Ir1E C2F 2.129(18) . ?
Ir1E C4F 2.146(16) . ?
Ir1E C3F 2.180(15) . ?
Ir2E O3E 2.041(15) . ?
Ir2E O4E 2.058(13) . ?
Ir2E C14F 2.138(15) . ?
Ir2E C13F 2.147(15) . ?
Ir2E N2E 2.147(17) . ?
Ir2E C15F 2.150(14) . ?
Ir2E C12F 2.164(15) . ?
Ir2E C11F 2.165(15) . ?
Ir3E O6E 2.070(12) . ?
Ir3E O5E 2.105(12) . ?
Ir3E N3E 2.11(2) . ?
Ir3E C25F 2.146(16) . ?
Ir3E C21F 2.149(16) . ?
Ir3E C24F 2.153(15) . ?
Ir3E C22F 2.158(15) . ?
Ir3E C23F 2.160(16) . ?
Ir4E O7E 2.056(13) . ?
Ir4E O8E 2.083(13) . ?
Ir4E C35F 2.12(2) . ?
Ir4E C34F 2.125(19) . ?
Ir4E N4E 2.126(16) . ?
Ir4E C31F 2.164(19) . ?
Ir4E C33F 2.18(2) . ?
Ir4E C32F 2.202(18) . ?
S1E C4E 1.71(2) . ?
S1E C1E 1.714(18) . ?
C1E C2E 1.41(3) . ?
C1E C5E 1.45(2) . ?
C2E C3E 1.46(2) . ?
C3E C4E 1.39(3) . ?
C4E C12E 1.40(3) . ?
C5E C6E 1.19(3) . ?
C6E C9E 1.41(3) . ?
N1E C11E 1.33(3) . ?
N1E C7E 1.39(3) . ?
C7E C8E 1.33(2) . ?
C8E C9E 1.40(3) . ?
C9E C10E 1.43(3) . ?
C10E C11E 1.35(3) . ?
C12E C13E 1.20(3) . ?
C13E C16E 1.44(3) . ?
N2E C18E 1.31(2) . ?
N2E C14E 1.35(3) . ?
C14E C15E 1.38(3) . ?
C15E C16E 1.46(3) . ?
C16E C17E 1.30(3) . ?
C17E C18E 1.37(3) . ?
S2E C19E 1.68(2) . ?
S2E C22E 1.726(19) . ?
C19E C23E 1.39(3) . ?
C19E C20E 1.42(3) . ?
C20E C21E 1.46(3) . ?
C21E C22E 1.36(3) . ?
C22E C30E 1.43(3) . ?
C23E C24E 1.17(3) . ?
C24E C27E 1.39(3) . ?
N3E C29E 1.29(3) . ?
N3E C25E 1.43(3) . ?
C25E C26E 1.40(3) . ?
C26E C27E 1.50(3) . ?
C27E C28E 1.35(3) . ?
C28E C29E 1.44(3) . ?
C30E C31E 1.12(3) . ?
C31E C34E 1.43(3) . ?
N4E C36E 1.31(2) . ?
N4E C32E 1.34(3) . ?
C32E C33E 1.43(3) . ?
C33E C34E 1.35(3) . ?
C34E C35E 1.50(3) . ?
C35E C36E 1.35(3) . ?
O1E C56E 1.30(2) . ?
O2E C72E 1.22(3) . ?
O7E C65E 1.29(3) . ?
O8E C63E 1.26(2) . ?
C37E C38E 1.41(3) . ?
C37E C54E 1.46(2) . ?
C37E C46E 1.50(2) . ?
C38E O3E 1.26(2) . ?
C38E C39E 1.51(3) . ?
C39E C40E 1.38(3) . ?
C39E C44E 1.46(3) . ?
C40E C41E 1.43(3) . ?
C41E C42E 1.34(4) . ?
C42E C43E 1.52(3) . ?
C43E C44E 1.38(3) . ?
C44E C45E 1.47(3) . ?
C45E O6E 1.30(2) . ?
C45E C46E 1.37(3) . ?
C46E C47E 1.42(3) . ?
C47E O5E 1.24(2) . ?
C47E C48E 1.55(3) . ?
C48E C49E 1.37(3) . ?
C48E C53E 1.41(3) . ?
C49E C50E 1.40(3) . ?
C50E C51E 1.37(3) . ?
C51E C52E 1.33(3) . ?
C52E C53E 1.44(2) . ?
C53E C54E 1.46(3) . ?
C54E O4E 1.29(2) . ?
C55E C56E 1.39(3) . ?
C55E C72E 1.45(3) . ?
C55E C64E 1.50(2) . ?
C56E C57E 1.48(3) . ?
C57E C58E 1.37(3) . ?
C57E C62E 1.41(3) . ?
C58E C59E 1.33(3) . ?
C59E C60E 1.49(3) . ?
C60E C61E 1.37(3) . ?
C61E C62E 1.33(3) . ?
C62E C63E 1.45(3) . ?
C63E C64E 1.40(3) . ?
C64E C65E 1.45(3) . ?
C65E C66E 1.50(3) . ?
C66E C67E 1.37(3) . ?
C66E C71E 1.38(3) . ?
C67E C68E 1.39(4) . ?
C68E C69E 1.34(4) . ?
C69E C70E 1.43(3) . ?
C70E C71E 1.35(3) . ?
C71E C72E 1.47(3) . ?
C1F C2F 1.4200 . ?
C1F C5F 1.4200 . ?
C1F C6F 1.521(14) . ?
C2F C3F 1.4200 . ?
C2F C7F 1.494(14) . ?
C3F C4F 1.4200 . ?
C3F C8F 1.514(13) . ?
C4F C5F 1.4200 . ?
C4F C9F 1.528(15) . ?
C5F C10F 1.517(14) . ?
C11F C12F 1.4200 . ?
C11F C15F 1.4200 . ?
C11F C16F 1.509(14) . ?
C12F C13F 1.4200 . ?
C12F C17F 1.504(14) . ?
C13F C14F 1.4200 . ?
C13F C18F 1.495(14) . ?
C14F C15F 1.4200 . ?
C14F C19F 1.522(14) . ?
C15F C20F 1.519(14) . ?
C21F C22F 1.4200 . ?
C21F C25F 1.4200 . ?
C21F C26F 1.503(14) . ?
C22F C23F 1.4200 . ?
C22F C27F 1.486(14) . ?
C23F C24F 1.4200 . ?
C23F C28F 1.505(14) . ?
C24F C25F 1.4200 . ?
C24F C29F 1.522(14) . ?
C25F C30F 1.518(14) . ?
C31F C32F 1.4200 . ?
C31F C35F 1.4200 . ?
C31F C36F 1.516(15) . ?
C32F C33F 1.4200 . ?
C32F C37F 1.487(15) . ?
C33F C34F 1.4200 . ?
C33F C38F 1.513(14) . ?
C34F C35F 1.4200 . ?
C34F C39F 1.522(15) . ?
C35F C40F 1.517(14) . ?
Ir1G N1G 2.036(16) . ?
Ir1G O1G 2.069(16) . ?
Ir1G O2G 2.078(16) . ?
Ir1G C2H 2.098(16) . ?
Ir1G C1H 2.108(14) . ?
Ir1G C3H 2.135(15) . ?
Ir1G C5H 2.150(13) . ?
Ir1G C4H 2.167(15) . ?
Ir2G O3G 2.067(16) . ?
Ir2G N2G 2.094(17) . ?
Ir2G O4G 2.107(15) . ?
Ir2G C14H 2.155(18) . ?
Ir2G C13H 2.165(19) . ?
Ir2G C15H 2.167(14) . ?
Ir2G C12H 2.183(18) . ?
Ir2G C11H 2.184(17) . ?
Ir3G C24H 1.900(16) . ?
Ir3G C23H 1.929(19) . ?
Ir3G C25H 2.040(15) . ?
Ir3G O5G 2.068(16) . ?
Ir3G O6G 2.075(17) . ?
Ir3G C22H 2.085(17) . ?
Ir3G N3G 2.134(16) . ?
Ir3G C21H 2.149(14) . ?
Ir4G O7G 1.999(13) . ?
Ir4G O8G 2.062(16) . ?
Ir4G N4G 2.12(2) . ?
Ir4G C34H 2.14(2) . ?
Ir4G C35H 2.160(18) . ?
Ir4G C33H 2.15(2) . ?
Ir4G C31H 2.181(17) . ?
Ir4G C32H 2.18(2) . ?
S1G C4G 1.73(3) . ?
S1G C1G 1.74(3) . ?
C1G C5G 1.34(4) . ?
C1G C2G 1.42(3) . ?
C2G C3G 1.37(3) . ?
C3G C4G 1.39(3) . ?
C4G C12G 1.39(3) . ?
C5G C6G 1.28(4) . ?
C6G C9G 1.37(3) . ?
N1G C11G 1.40(3) . ?
N1G C7G 1.44(2) . ?
C7G C8G 1.34(3) . ?
C8G C9G 1.43(3) . ?
C9G C10G 1.44(3) . ?
C10G C11G 1.39(3) . ?
C12G C13G 1.24(4) . ?
C13G C16G 1.41(4) . ?
N2G C18G 1.36(3) . ?
N2G C14G 1.41(3) . ?
C14G C15G 1.29(3) . ?
C15G C16G 1.49(4) . ?
C16G C17G 1.39(3) . ?
C17G C18G 1.36(3) . ?
S2G C22G 1.724(19) . ?
S2G C19G 1.760(19) . ?
C19G C20G 1.31(3) . ?
C19G C23G 1.36(3) . ?
C20G C21G 1.43(3) . ?
C21G C22G 1.40(3) . ?
C22G C30G 1.48(4) . ?
C23G C24G 1.25(3) . ?
C24G C27G 1.38(3) . ?
N3G C29G 1.38(3) . ?
N3G C25G 1.38(3) . ?
C25G C26G 1.39(3) . ?
C26G C27G 1.41(3) . ?
C27G C28G 1.51(3) . ?
C28G C29G 1.41(3) . ?
C30G C31G 1.20(3) . ?
C31G C34G 1.34(3) . ?
N4G C36G 1.36(3) . ?
N4G C32G 1.37(3) . ?
C32G C33G 1.49(3) . ?
C33G C34G 1.33(3) . ?
C34G C35G 1.43(3) . ?
C35G C36G 1.38(3) . ?
O1G C72G 1.35(3) . ?
O2G C56G 1.25(3) . ?
O7G C63G 1.29(3) . ?
O8G C65G 1.31(3) . ?
C37G C46G 1.42(3) . ?
C37G C38G 1.44(3) . ?
C37G C54G 1.53(3) . ?
C38G O4G 1.18(2) . ?
C38G C39G 1.46(3) . ?
C39G C44G 1.31(3) . ?
C39G C40G 1.49(3) . ?
C40G C41G 1.34(3) . ?
C41G C42G 1.31(4) . ?
C42G C43G 1.50(4) . ?
C43G C44G 1.44(3) . ?
C44G C45G 1.53(3) . ?
C45G O5G 1.25(3) . ?
C45G C46G 1.41(3) . ?
C46G C47G 1.49(3) . ?
C47G O6G 1.29(3) . ?
C47G C48G 1.35(3) . ?
C48G C53G 1.40(4) . ?
C48G C49G 1.44(4) . ?
C49G C50G 1.36(4) . ?
C50G C51G 1.36(4) . ?
C51G C52G 1.23(4) . ?
C52G C53G 1.34(3) . ?
C53G C54G 1.50(3) . ?
C54G O3G 1.25(3) . ?
C55G C56G 1.29(3) . ?
C55G C72G 1.40(3) . ?
C55G C64G 1.56(3) . ?
C56G C57G 1.54(3) . ?
C57G C58G 1.38(3) . ?
C57G C62G 1.39(3) . ?
C58G C59G 1.39(3) . ?
C59G C60G 1.35(4) . ?
C60G C61G 1.45(4) . ?
C61G C62G 1.44(3) . ?
C62G C63G 1.45(3) . ?
C63G C64G 1.37(3) . ?
C64G C65G 1.39(3) . ?
C65G C66G 1.49(2) . ?
C66G C67G 1.3900 . ?
C66G C71G 1.3900 . ?
C67G C68G 1.3900 . ?
C68G C69G 1.3900 . ?
C69G C70G 1.3900 . ?
C70G C71G 1.3900 . ?
C71G C72G 1.46(2) . ?
C1H C5H 1.4200 . ?
C1H C2H 1.4200 . ?
C1H C6H 1.509(14) . ?
C2H C3H 1.4200 . ?
C2H C7H 1.483(14) . ?
C3H C4H 1.4200 . ?
C3H C8H 1.553(14) . ?
C4H C5H 1.4200 . ?
C4H C9H 1.537(15) . ?
C5H C10H 1.518(13) . ?
C11H C15H 1.4200 . ?
C11H C12H 1.4200 . ?
C11H C16H 1.515(14) . ?
C12H C13H 1.4200 . ?
C12H C17H 1.484(14) . ?
C13H C14H 1.4200 . ?
C13H C18H 1.545(14) . ?
C14H C15H 1.4200 . ?
C14H C19H 1.539(15) . ?
C15H C20H 1.523(14) . ?
C21H C22H 1.4200 . ?
C21H C25H 1.4200 . ?
C21H C26H 1.516(14) . ?
C22H C23H 1.4200 . ?
C22H C27H 1.496(14) . ?
C23H C24H 1.4200 . ?
C23H C28H 1.552(14) . ?
C24H C25H 1.4200 . ?
C24H C29H 1.557(14) . ?
C25H C30H 1.513(13) . ?
C31H C35H 1.4200 . ?
C31H C32H 1.4200 . ?
C31H C36H 1.511(15) . ?
C32H C33H 1.4200 . ?
C32H C37H 1.500(15) . ?
C33H C34H 1.4200 . ?
C33H C38H 1.543(14) . ?
C34H C35H 1.4200 . ?
C34H C39H 1.542(14) . ?
C35H C40H 1.509(14) . ?
Ir1I O2I 2.026(16) . ?
Ir1I O1I 2.111(16) . ?
Ir1I C3J 2.127(14) . ?
Ir1I C4J 2.134(13) . ?
Ir1I C2J 2.143(14) . ?
Ir1I N1I 2.150(16) . ?
Ir1I C5J 2.153(15) . ?
Ir1I C1J 2.158(16) . ?
Ir2I O4I 2.069(13) . ?
Ir2I C14J 2.080(15) . ?
Ir2I O3I 2.089(18) . ?
Ir2I C15J 2.097(16) . ?
Ir2I N2I 2.099(18) . ?
Ir2I C13J 2.123(15) . ?
Ir2I C11J 2.149(16) . ?
Ir2I C12J 2.165(15) . ?
Ir3I O5I 2.054(15) . ?
Ir3I O6I 2.077(12) . ?
Ir3I C22J 2.090(15) . ?
Ir3I N3I 2.120(17) . ?
Ir3I C23J 2.123(15) . ?
Ir3I C21J 2.143(13) . ?
Ir3I C24J 2.195(14) . ?
Ir3I C25J 2.207(13) . ?
Ir4I O8I 2.08(2) . ?
Ir4I O7I 2.081(16) . ?
Ir4I C32J 2.10(2) . ?
Ir4I C33J 2.10(2) . ?
Ir4I N4I 2.106(17) . ?
Ir4I C31J 2.11(2) . ?
Ir4I C34J 2.118(18) . ?
Ir4I C35J 2.12(2) . ?
S1I C4I 1.75(2) . ?
S1I C1I 1.75(2) . ?
C1I C2I 1.40(3) . ?
C1I C5I 1.41(3) . ?
C2I C3I 1.40(3) . ?
C3I C4I 1.26(3) . ?
C4I C12I 1.52(3) . ?
C5I C6I 1.18(3) . ?
C6I C9I 1.38(3) . ?
N1I C11I 1.36(3) . ?
N1I C7I 1.35(3) . ?
C7I C8I 1.35(3) . ?
C8I C9I 1.41(4) . ?
C9I C10I 1.38(4) . ?
C10I C11I 1.42(3) . ?
C12I C13I 1.15(3) . ?
C13I C16I 1.45(3) . ?
N2I C14I 1.38(3) . ?
N2I C18I 1.40(3) . ?
C14I C15I 1.37(3) . ?
C15I C16I 1.39(3) . ?
C16I C17I 1.36(3) . ?
C17I C18I 1.39(3) . ?
S2I C19I 1.696(18) . ?
S2I C22I 1.74(2) . ?
C19I C20I 1.35(3) . ?
C19I C23I 1.49(3) . ?
C20I C21I 1.31(3) . ?
C21I C22I 1.33(3) . ?
C22I C30I 1.44(3) . ?
C23I C24I 1.10(3) . ?
C24I C27I 1.51(3) . ?
N3I C25I 1.31(3) . ?
N3I C29I 1.35(3) . ?
C25I C26I 1.38(3) . ?
C26I C27I 1.36(3) . ?
C27I C28I 1.39(3) . ?
C28I C29I 1.36(3) . ?
C30I C31I 1.26(3) . ?
C31I C34I 1.36(3) . ?
N4I C32I 1.27(3) . ?
N4I C36I 1.39(4) . ?
C32I C33I 1.42(3) . ?
C33I C34I 1.37(4) . ?
C34I C35I 1.48(4) . ?
C35I C36I 1.47(4) . ?
O1I C72I 1.26(2) . ?
O2I C56I 1.37(3) . ?
O7I C63I 1.21(2) . ?
O8I C65I 1.29(3) . ?
C37I C46I 1.42(3) . ?
C37I C54I 1.42(3) . ?
C37I C38I 1.43(3) . ?
C38I O4I 1.30(3) . ?
C38I C39I 1.44(3) . ?
C39I C40I 1.34(3) . ?
C39I C44I 1.38(3) . ?
C40I C41I 1.38(3) . ?
C41I C42I 1.43(3) . ?
C42I C43I 1.44(3) . ?
C43I C44I 1.44(3) . ?
C44I C45I 1.59(3) . ?
C45I O5I 1.32(3) . ?
C45I C46I 1.42(3) . ?
C46I C47I 1.39(3) . ?
C47I O6I 1.28(2) . ?
C47I C48I 1.50(3) . ?
C48I C49I 1.34(3) . ?
C48I C53I 1.35(3) . ?
C49I C50I 1.44(3) . ?
C50I C51I 1.44(4) . ?
C51I C52I 1.39(4) . ?
C52I C53I 1.42(3) . ?
C53I C54I 1.51(3) . ?
C54I O3I 1.25(3) . ?
C55I C56I 1.35(3) . ?
C55I C72I 1.39(3) . ?
C55I C64I 1.55(3) . ?
C56I C57I 1.51(4) . ?
C57I C58I 1.34(4) . ?
C57I C62I 1.47(4) . ?
C58I C59I 1.40(4) . ?
C59I C60I 1.50(4) . ?
C60I C61I 1.31(4) . ?
C61I C62I 1.40(4) . ?
C62I C63I 1.34(4) . ?
C63I C64I 1.49(4) . ?
C64I C65I 1.37(4) . ?
C65I C66I 1.45(4) . ?
C66I C67I 1.39(4) . ?
C66I C71I 1.40(3) . ?
C67I C68I 1.41(4) . ?
C68I C69I 1.38(4) . ?
C69I C70I 1.32(4) . ?
C70I C71I 1.48(4) . ?
C71I C72I 1.43(3) . ?
C1J C5J 1.4200 . ?
C1J C2J 1.4200 . ?
C1J C6J 1.511(14) . ?
C2J C3J 1.4200 . ?
C2J C7J 1.486(14) . ?
C3J C4J 1.4200 . ?
C3J C8J 1.559(14) . ?
C4J C5J 1.4200 . ?
C4J C9J 1.548(14) . ?
C5J C10J 1.524(14) . ?
C11J C12J 1.4200 . ?
C11J C15J 1.4200 . ?
C11J C16J 1.516(14) . ?
C12J C13J 1.4200 . ?
C12J C17J 1.484(14) . ?
C13J C14J 1.4200 . ?
C13J C18J 1.541(14) . ?
C14J C15J 1.4200 . ?
C14J C19J 1.545(15) . ?
C15J C20J 1.516(14) . ?
C21J C22J 1.4200 . ?
C21J C25J 1.4200 . ?
C21J C26J 1.510(13) . ?
C22J C23J 1.4200 . ?
C22J C27J 1.499(13) . ?
C23J C24J 1.4200 . ?
C23J C28J 1.547(14) . ?
C24J C25J 1.4200 . ?
C24J C29J 1.533(14) . ?
C25J C30J 1.518(14) . ?
C31J C32J 1.4200 . ?
C31J C35J 1.4200 . ?
C31J C36J 1.517(15) . ?
C32J C33J 1.4200 . ?
C32J C37J 1.487(15) . ?
C33J C34J 1.4200 . ?
C33J C38J 1.558(15) . ?
C34J C35J 1.4200 . ?
C34J C39J 1.547(15) . ?
C35J C40J 1.512(15) . ?
Ir1K O2K 1.999(17) . ?
Ir1K O1K 2.066(16) . ?
Ir1K C4L 2.100(19) . ?
Ir1K C3L 2.109(19) . ?
Ir1K C5L 2.130(19) . ?
Ir1K C2L 2.144(19) . ?
Ir1K C1L 2.156(18) . ?
Ir1K N1K 2.160(19) . ?
Ir2K O3K 2.044(14) . ?
Ir2K N2K 2.054(19) . ?
Ir2K O4K 2.055(10) . ?
Ir2K C14L 2.143(14) . ?
Ir2K C13L 2.144(14) . ?
Ir2K C15L 2.159(15) . ?
Ir2K C12L 2.160(14) . ?
Ir2K C11L 2.169(15) . ?
Ir3K O5K 2.082(12) . ?
Ir3K C25L 2.089(17) . ?
Ir3K N3K 2.09(2) . ?
Ir3K O6K 2.099(13) . ?
Ir3K C24L 2.117(17) . ?
Ir3K C21L 2.127(17) . ?
Ir3K C23L 2.173(18) . ?
Ir3K C22L 2.179(17) . ?
Ir4K O7K 2.049(17) . ?
Ir4K C34L 2.047(16) . ?
Ir4K N4K 2.07(2) . ?
Ir4K C35L 2.092(15) . ?
Ir4K O8K 2.105(14) . ?
Ir4K C33L 2.115(19) . ?
Ir4K C31L 2.185(18) . ?
Ir4K C32L 2.20(2) . ?
S1K C4K 1.75(2) . ?
S1K C1K 1.76(2) . ?
C1K C5K 1.35(3) . ?
C1K C2K 1.41(3) . ?
C2K C3K 1.47(3) . ?
C3K C4K 1.35(3) . ?
C4K C12K 1.34(3) . ?
C5K C6K 1.21(3) . ?
C6K C9K 1.46(3) . ?
N1K C11K 1.30(3) . ?
N1K C7K 1.40(3) . ?
C7K C8K 1.37(3) . ?
C8K C9K 1.32(3) . ?
C9K C10K 1.47(3) . ?
C10K C11K 1.40(3) . ?
C12K C13K 1.23(3) . ?
C13K C16K 1.47(3) . ?
N2K C18K 1.35(2) . ?
N2K C14K 1.44(3) . ?
C14K C15K 1.32(3) . ?
C15K C16K 1.31(3) . ?
C16K C17K 1.36(3) . ?
C17K C18K 1.33(2) . ?
S2K C22K 1.72(3) . ?
S2K C19K 1.74(3) . ?
C19K C23K 1.39(3) . ?
C19K C20K 1.40(4) . ?
C20K C21K 1.39(4) . ?
C21K C22K 1.40(4) . ?
C22K C30K 1.48(4) . ?
C23K C24K 1.27(3) . ?
C24K C27K 1.31(3) . ?
N3K C29K 1.33(3) . ?
N3K C25K 1.38(3) . ?
C25K C26K 1.47(3) . ?
C26K C27K 1.47(3) . ?
C27K C28K 1.39(3) . ?
C28K C29K 1.37(3) . ?
C30K C31K 1.09(4) . ?
C31K C34K 1.41(4) . ?
N4K C32K 1.28(3) . ?
N4K C36K 1.36(3) . ?
C32K C33K 1.39(4) . ?
C33K C34K 1.49(3) . ?
C34K C35K 1.34(3) . ?
C35K C36K 1.46(4) . ?
O1K C56K 1.28(3) . ?
O2K C72K 1.32(3) . ?
O7K C65K 1.31(3) . ?
O8K C63K 1.23(3) . ?
C37K C54K 1.37(3) . ?
C37K C38K 1.42(3) . ?
C37K C46K 1.50(2) . ?
C38K O3K 1.32(2) . ?
C38K C39K 1.49(3) . ?
C39K C40K 1.39(3) . ?
C39K C44K 1.43(3) . ?
C40K C41K 1.36(3) . ?
C41K C42K 1.45(4) . ?
C42K C43K 1.33(4) . ?
C43K C44K 1.41(3) . ?
C44K C45K 1.45(3) . ?
C45K O6K 1.24(3) . ?
C45K C46K 1.46(3) . ?
C46K C47K 1.37(3) . ?
C47K O5K 1.34(2) . ?
C47K C48K 1.50(3) . ?
C48K C53K 1.31(3) . ?
C48K C49K 1.42(3) . ?
C49K C50K 1.32(3) . ?
C50K C51K 1.45(3) . ?
C51K C52K 1.38(3) . ?
C52K C53K 1.39(2) . ?
C53K C54K 1.54(2) . ?
C54K O4K 1.24(2) . ?
C55K C72K 1.43(3) . ?
C55K C64K 1.44(3) . ?
C55K C56K 1.49(3) . ?
C56K C57K 1.49(3) . ?
C57K C62K 1.37(3) . ?
C57K C58K 1.39(3) . ?
C58K C59K 1.35(3) . ?
C59K C60K 1.33(4) . ?
C60K C61K 1.46(4) . ?
C61K C62K 1.43(3) . ?
C62K C63K 1.55(3) . ?
C63K C64K 1.39(3) . ?
C64K C65K 1.38(3) . ?
C65K C66K 1.48(3) . ?
C66K C71K 1.33(3) . ?
C66K C67K 1.35(4) . ?
C67K C68K 1.38(3) . ?
C68K C69K 1.37(4) . ?
C69K C70K 1.41(3) . ?
C70K C71K 1.40(3) . ?
C71K C72K 1.53(3) . ?
C1L C5L 1.4200 . ?
C1L C2L 1.4200 . ?
C1L C6L 1.525(14) . ?
C2L C3L 1.4200 . ?
C2L C7L 1.490(14) . ?
C3L C4L 1.4200 . ?
C3L C8L 1.557(14) . ?
C4L C5L 1.4200 . ?
C4L C9L 1.560(14) . ?
C5L C10L 1.525(14) . ?
C11L C12L 1.4200 . ?
C11L C15L 1.4200 . ?
C11L C16L 1.503(13) . ?
C12L C13L 1.4200 . ?
C12L C17L 1.485(14) . ?
C13L C14L 1.4200 . ?
C13L C18L 1.543(14) . ?
C14L C15L 1.4200 . ?
C14L C19L 1.535(14) . ?
C15L C20L 1.521(14) . ?
C21L C22L 1.4200 . ?
C21L C25L 1.4200 . ?
C21L C26L 1.514(14) . ?
C22L C23L 1.4200 . ?
C22L C27L 1.503(14) . ?
C23L C24L 1.4200 . ?
C23L C28L 1.554(14) . ?
C24L C25L 1.4200 . ?
C24L C29L 1.541(14) . ?
C25L C30L 1.511(14) . ?
C31L C35L 1.4200 . ?
C31L C32L 1.4200 . ?
C31L C36L 1.505(15) . ?
C32L C33L 1.4200 . ?
C32L C37L 1.478(15) . ?
C33L C34L 1.4200 . ?
C33L C38L 1.550(14) . ?
C34L C35L 1.4200 . ?
C34L C39L 1.538(14) . ?
C35L C40L 1.520(14) . ?
S1T O3T 1.409(13) . ?
S1T O2T 1.431(12) . ?
S1T O1T 1.485(13) . ?
S1T C1T 1.759(16) . ?
C1T F2T 1.297(16) . ?
C1T F3T 1.328(16) . ?
C1T F1T 1.396(16) . ?
S2T O4T 1.38(2) . ?
S2T O5T 1.502(19) . ?
S2T O6T 1.516(15) . ?
S2T C2T 1.75(2) . ?
C2T F5T 1.22(2) . ?
C2T F6T 1.38(3) . ?
C2T F4T 1.40(3) . ?
S3T O7T 1.426(12) . ?
S3T O9T 1.436(14) . ?
S3T O8T 1.443(13) . ?
S3T C3T 1.727(18) . ?
C3T F8T 1.260(18) . ?
C3T F9T 1.349(18) . ?
C3T F7T 1.389(18) . ?
S4T O10T 1.37(2) . ?
S4T O11T 1.43(2) . ?
S4T O12T 1.43(2) . ?
S4T C4T 1.77(3) . ?
C4T F12T 1.32(3) . ?
C4T F10T 1.40(3) . ?
C4T F11T 1.42(3) . ?
S5T O13T 1.39(2) . ?
S5T O14T 1.55(2) . ?
S5T O15T 1.57(2) . ?
S5T C5T 1.67(4) . ?
C5T F15T 1.39(4) . ?
C5T F13T 1.41(4) . ?
C5T F14T 1.38(4) . ?
S6T O16T 1.39(2) . ?
S6T O17T 1.48(2) . ?
S6T O18T 1.49(3) . ?
S6T C6T 1.89(3) . ?
C6T F18T 1.20(4) . ?
C6T F17T 1.30(3) . ?
C6T F16T 1.38(4) . ?
S7T O21T 1.421(17) . ?
S7T O19T 1.446(18) . ?
S7T O20T 1.501(18) . ?
S7T C7T 1.76(3) . ?
C7T F19T 1.30(3) . ?
C7T F20T 1.34(3) . ?
C7T F21T 1.47(3) . ?
S8T O24T 1.402(14) . ?
S8T O22T 1.444(15) . ?
S8T O23T 1.452(16) . ?
S8T C8T 1.741(17) . ?
C8T F23T 1.283(18) . ?
C8T F24T 1.344(18) . ?
C8T F22T 1.398(18) . ?
S9T O25T 1.38(2) . ?
S9T O26T 1.50(2) . ?
S9T O27T 1.545(18) . ?
S9T C9T 1.74(3) . ?
C9T F26T 1.21(3) . ?
C9T F27T 1.37(3) . ?
C9T F25T 1.39(3) . ?
S10T O30T 1.421(15) . ?
S10T O29T 1.438(14) . ?
S10T O28T 1.445(14) . ?
S10T C10T 1.739(17) . ?
C10T F29T 1.278(19) . ?
C10T F30T 1.345(18) . ?
C10T F28T 1.397(18) . ?
S11T O32T 1.408(17) . ?
S11T O33T 1.434(18) . ?
S11T O31T 1.445(18) . ?
S11T C11T 1.66(3) . ?
C11T F31T 1.33(3) . ?
C11T F33T 1.36(3) . ?
C11T F32T 1.48(3) . ?
S12T O34T 1.36(2) . ?
S12T O35T 1.50(2) . ?
S12T O36T 1.56(2) . ?
S12T C12T 1.72(3) . ?
C12T F35T 1.20(3) . ?
C12T F36T 1.36(3) . ?
C12T F34T 1.38(3) . ?
S13T O39T 1.417(15) . ?
S13T O38T 1.451(15) . ?
S13T O37T 1.458(15) . ?
S13T C13T 1.743(19) . ?
C13T F38T 1.262(19) . ?
C13T F39T 1.331(19) . ?
C13T F37T 1.404(19) . ?
S14T O42T 1.397(14) . ?
S14T O41T 1.440(14) . ?
S14T O40T 1.448(13) . ?
S14T C14T 1.756(18) . ?
C14T F41T 1.281(19) . ?
C14T F42T 1.353(19) . ?
C14T F40T 1.406(18) . ?
S15T O45T 1.417(14) . ?
S15T O44T 1.428(14) . ?
S15T O43T 1.458(14) . ?
S15T C15T 1.748(18) . ?
C15T F44T 1.289(18) . ?
C15T F45T 1.351(18) . ?
C15T F43T 1.397(19) . ?
S16T O47T 1.426(14) . ?
S16T O48T 1.430(15) . ?
S16T O46T 1.462(13) . ?
S16T C16T 1.761(18) . ?
C16T F47T 1.281(19) . ?
C16T F48T 1.344(19) . ?
C16T F46T 1.406(19) . ?

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
O1A Ir1A O2A 83.3(5) . . ?
O1A Ir1A C1B 117.2(6) . . ?
O2A Ir1A C1B 159.4(6) . . ?
O1A Ir1A C5B 157.3(5) . . ?
O2A Ir1A C5B 119.4(5) . . ?
C1B Ir1A C5B 40.2(4) . . ?
O1A Ir1A N1A 84.4(5) . . ?
O2A Ir1A N1A 81.6(5) . . ?
C1B Ir1A N1A 100.9(6) . . ?
C5B Ir1A N1A 97.2(6) . . ?
O1A Ir1A C4B 147.9(5) . . ?
O2A Ir1A C4B 95.7(6) . . ?
C1B Ir1A C4B 66.4(6) . . ?
C5B Ir1A C4B 39.4(4) . . ?
N1A Ir1A C4B 127.3(6) . . ?
O1A Ir1A C2B 96.4(5) . . ?
O2A Ir1A C2B 143.0(5) . . ?
C1B Ir1A C2B 39.7(4) . . ?
C5B Ir1A C2B 66.5(6) . . ?
N1A Ir1A C2B 135.3(5) . . ?
C4B Ir1A C2B 65.5(5) . . ?
O1A Ir1A C3B 111.3(5) . . ?
O2A Ir1A C3B 107.5(6) . . ?
C1B Ir1A C3B 65.3(6) . . ?
C5B Ir1A C3B 65.2(6) . . ?
N1A Ir1A C3B 162.3(6) . . ?
C4B Ir1A C3B 38.5(4) . . ?
C2B Ir1A C3B 38.4(4) . . ?
O6A Ir2A C14B 160.8(8) . . ?
O6A Ir2A O5A 81.4(8) . . ?
C14B Ir2A O5A 113.6(8) . . ?
O6A Ir2A C13B 128.7(8) . . ?
C14B Ir2A C13B 39.8(3) . . ?
O5A Ir2A C13B 100.4(7) . . ?
O6A Ir2A N2A 83.7(6) . . ?
C14B Ir2A N2A 108.9(7) . . ?
O5A Ir2A N2A 84.2(6) . . ?
C13B Ir2A N2A 147.6(8) . . ?
O6A Ir2A C15B 127.4(8) . . ?
C14B Ir2A C15B 39.3(4) . . ?
O5A Ir2A C15B 151.1(8) . . ?
C13B Ir2A C15B 65.2(4) . . ?
N2A Ir2A C15B 95.5(6) . . ?
O6A Ir2A C12B 97.6(8) . . ?
C14B Ir2A C12B 64.7(4) . . ?
O5A Ir2A C12B 121.6(7) . . ?
C13B Ir2A C12B 38.1(3) . . ?
N2A Ir2A C12B 154.2(7) . . ?
C15B Ir2A C12B 63.2(4) . . ?
O6A Ir2A C11B 97.4(8) . . ?
C14B Ir2A C11B 64.1(4) . . ?
O5A Ir2A C11B 158.4(7) . . ?
C13B Ir2A C11B 63.5(4) . . ?
N2A Ir2A C11B 117.3(7) . . ?
C15B Ir2A C11B 37.5(3) . . ?
C12B Ir2A C11B 36.9(4) . . ?
O7A Ir3A O8A 85.3(6) . . ?
O7A Ir3A N3A 84.0(6) . . ?
O8A Ir3A N3A 86.8(6) . . ?
O7A Ir3A C22B 126.7(6) . . ?
O8A Ir3A C22B 148.0(6) . . ?
N3A Ir3A C22B 96.3(6) . . ?
O7A Ir3A C23B 161.7(6) . . ?
O8A Ir3A C23B 109.6(6) . . ?
N3A Ir3A C23B 106.8(6) . . ?
C22B Ir3A C23B 39.1(3) . . ?
O7A Ir3A C21B 97.1(6) . . ?
O8A Ir3A C21B 151.9(6) . . ?
N3A Ir3A C21B 121.3(6) . . ?
C22B Ir3A C21B 38.7(3) . . ?
C23B Ir3A C21B 64.6(3) . . ?
O7A Ir3A C24B 133.1(6) . . ?
O8A Ir3A C24B 94.3(6) . . ?
N3A Ir3A C24B 142.9(7) . . ?
C22B Ir3A C24B 64.5(4) . . ?
C23B Ir3A C24B 38.4(3) . . ?
C21B Ir3A C24B 63.7(4) . . ?
O7A Ir3A C25B 100.7(6) . . ?
O8A Ir3A C25B 114.2(6) . . ?
N3A Ir3A C25B 158.7(6) . . ?
C22B Ir3A C25B 64.1(3) . . ?
C23B Ir3A C25B 63.9(4) . . ?
C21B Ir3A C25B 37.8(3) . . ?
C24B Ir3A C25B 37.7(3) . . ?
O3A Ir4A O4A 85.4(5) . . ?
O3A Ir4A C35B 132.5(6) . . ?
O4A Ir4A C35B 95.6(6) . . ?
O3A Ir4A C34B 99.9(6) . . ?
O4A Ir4A C34B 117.8(6) . . ?
C35B Ir4A C34B 38.8(4) . . ?
O3A Ir4A C33B 99.0(6) . . ?
O4A Ir4A C33B 157.2(6) . . ?
C35B Ir4A C33B 64.9(5) . . ?
C34B Ir4A C33B 39.5(4) . . ?
O3A Ir4A N4A 81.0(7) . . ?
O4A Ir4A N4A 84.1(6) . . ?
C35B Ir4A N4A 146.5(7) . . ?
C34B Ir4A N4A 158.0(6) . . ?
C33B Ir4A N4A 118.6(6) . . ?
O3A Ir4A C32B 129.4(6) . . ?
O4A Ir4A C32B 144.9(5) . . ?
C35B Ir4A C32B 65.3(5) . . ?
C34B Ir4A C32B 65.9(5) . . ?
C33B Ir4A C32B 38.7(4) . . ?
N4A Ir4A C32B 96.3(6) . . ?
O3A Ir4A C31B 163.0(6) . . ?
O4A Ir4A C31B 108.5(5) . . ?
C35B Ir4A C31B 39.0(4) . . ?
C34B Ir4A C31B 65.2(6) . . ?
C33B Ir4A C31B 64.4(5) . . ?
N4A Ir4A C31B 109.5(7) . . ?
C32B Ir4A C31B 38.4(4) . . ?
C1A S1A C4A 91.9(10) . . ?
C5A C1A C2A 123.4(18) . . ?
C5A C1A S1A 123.4(14) . . ?
C2A C1A S1A 113.0(14) . . ?
C3A C2A C1A 108.0(18) . . ?
C2A C3A C4A 119.1(18) . . ?
C3A C4A C12A 132(2) . . ?
C3A C4A S1A 107.5(15) . . ?
C12A C4A S1A 120.8(17) . . ?
C6A C5A C1A 179(2) . . ?
C5A C6A C9A 173(2) . . ?
C7A N1A C11A 121.2(15) . . ?
C7A N1A Ir1A 117.3(12) . . ?
C11A N1A Ir1A 121.3(11) . . ?
N1A C7A C8A 119.5(18) . . ?
C9A C8A C7A 120.8(17) . . ?
C8A C9A C10A 118.7(17) . . ?
C8A C9A C6A 120.0(17) . . ?
C10A C9A C6A 120.5(17) . . ?
C9A C10A C11A 118.8(19) . . ?
N1A C11A C10A 120.2(17) . . ?
C13A C12A C4A 172(3) . . ?
C12A C13A C16A 179(3) . . ?
C14A N2A C18A 120.0 . . ?
C14A N2A Ir2A 121.0(9) . . ?
C18A N2A Ir2A 118.9(9) . . ?
C15A C14A N2A 120.0 . . ?
C16A C15A C14A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
C15A C16A C13A 119.8(15) . . ?
C17A C16A C13A 120.1(16) . . ?
C16A C17A C18A 120.0 . . ?
C17A C18A N2A 120.0 . . ?
C19A S2A C22A 91.0(10) . . ?
C23A C19A C20A 128(2) . . ?
C23A C19A S2A 121.1(16) . . ?
C20A C19A S2A 110.7(15) . . ?
C19A C20A C21A 114.3(19) . . ?
C22A C21A C20A 110(2) . . ?
C21A C22A C30A 127(3) . . ?
C21A C22A S2A 114.3(17) . . ?
C30A C22A S2A 119(2) . . ?
C24A C23A C19A 177(2) . . ?
C23A C24A C27A 175(3) . . ?
C25A N3A C29A 119.4(19) . . ?
C25A N3A Ir3A 120.7(14) . . ?
C29A N3A Ir3A 119.1(14) . . ?
N3A C25A C26A 125(2) . . ?
C27A C26A C25A 114(2) . . ?
C26A C27A C28A 121(2) . . ?
C26A C27A C24A 118(2) . . ?
C28A C27A C24A 121(2) . . ?
C29A C28A C27A 121(2) . . ?
C28A C29A N3A 119(2) . . ?
C31A C30A C22A 175(3) . . ?
C30A C31A C34A 169(3) . . ?
C32A N4A C36A 119(2) . . ?
C32A N4A Ir4A 123.8(15) . . ?
C36A N4A Ir4A 117.0(14) . . ?
N4A C32A C33A 124(2) . . ?
C34A C33A C32A 120(2) . . ?
C33A C34A C31A 120.9(19) . . ?
C33A C34A C35A 119.0(19) . . ?
C31A C34A C35A 120.0(19) . . ?
C36A C35A C34A 118(2) . . ?
C35A C36A N4A 120(2) . . ?
C54A O1A Ir1A 130.8(12) . . ?
C38A O2A Ir1A 128.1(12) . . ?
C65A O7A Ir3A 133.7(14) . . ?
C63A O8A Ir3A 125.6(13) . . ?
C46A C37A C38A 114.7(16) . . ?
C46A C37A C54A 124.4(17) . . ?
C38A C37A C54A 120.8(18) . . ?
O2A C38A C37A 125.8(18) . . ?
O2A C38A C39A 113.9(17) . . ?
C37A C38A C39A 120.2(17) . . ?
C44A C39A C40A 122.2(19) . . ?
C44A C39A C38A 120.7(18) . . ?
C40A C39A C38A 117.0(17) . . ?
C39A C40A C41A 119(2) . . ?
C40A C41A C42A 119(2) . . ?
C43A C42A C41A 123(2) . . ?
C42A C43A C44A 114(2) . . ?
C39A C44A C45A 120.7(18) . . ?
C39A C44A C43A 123(2) . . ?
C45A C44A C43A 116.3(19) . . ?
O3A C45A C46A 130.1(18) . . ?
O3A C45A C44A 114.0(17) . . ?
C46A C45A C44A 115.7(17) . . ?
C45A C46A C37A 126.6(18) . . ?
C45A C46A C47A 115.6(17) . . ?
C37A C46A C47A 117.7(16) . . ?
O4A C47A C48A 113.8(16) . . ?
O4A C47A C46A 129.5(16) . . ?
C48A C47A C46A 116.7(16) . . ?
C49A C48A C53A 118.2(19) . . ?
C49A C48A C47A 120(2) . . ?
C53A C48A C47A 121.5(17) . . ?
C48A C49A C50A 126(2) . . ?
C51A C50A C49A 114(2) . . ?
C50A C51A C52A 120.1(19) . . ?
C53A C52A C51A 121.1(18) . . ?
C52A C53A C48A 120.8(16) . . ?
C52A C53A C54A 118.5(17) . . ?
C48A C53A C54A 120.7(16) . . ?
O1A C54A C37A 124.6(18) . . ?
O1A C54A C53A 116.5(17) . . ?
C37A C54A C53A 118.9(18) . . ?
C45A O3A Ir4A 130.4(13) . . ?
C47A O4A Ir4A 126.1(12) . . ?
C56A O5A Ir2A 127.2(19) . . ?
C72A O6A Ir2A 135(2) . . ?
C72A C55A C64A 134(2) . . ?
C72A C55A C56A 115(2) . . ?
C64A C55A C56A 111.5(19) . . ?
O5A C56A C57A 112(2) . . ?
O5A C56A C55A 124(2) . . ?
C57A C56A C55A 124(2) . . ?
C56A C57A C58A 125(2) . . ?
C56A C57A C62A 118(2) . . ?
C58A C57A C62A 116(2) . . ?
C59A C58A C57A 120(3) . . ?
C58A C59A C60A 126(3) . . ?
C61A C60A C59A 110(3) . . ?
C60A C61A C62A 130(3) . . ?
C61A C62A C63A 126(2) . . ?
C61A C62A C57A 116(2) . . ?
C63A C62A C57A 118(2) . . ?
C64A C63A O8A 132(2) . . ?
C64A C63A C62A 119(2) . . ?
O8A C63A C62A 108.6(18) . . ?
C63A C64A C55A 129(2) . . ?
C63A C64A C65A 115.9(18) . . ?
C55A C64A C65A 114.9(18) . . ?
O7A C65A C66A 122.1(19) . . ?
O7A C65A C64A 124.4(18) . . ?
C66A C65A C64A 113.4(18) . . ?
C71A C66A C67A 124(2) . . ?
C71A C66A C65A 124(2) . . ?
C67A C66A C65A 111(2) . . ?
C68A C67A C66A 121(3) . . ?
C67A C68A C69A 113(3) . . ?
C70A C69A C68A 124(3) . . ?
C69A C70A C71A 120(3) . . ?
C66A C71A C70A 116(3) . . ?
C66A C71A C72A 124(2) . . ?
C70A C71A C72A 120(3) . . ?
O6A C72A C55A 130(3) . . ?
O6A C72A C71A 121(3) . . ?
C55A C72A C71A 109(3) . . ?
C5B C1B C2B 108.1(10) . . ?
C5B C1B C6B 122.9(14) . . ?
C2B C1B C6B 126.3(13) . . ?
C5B C1B Ir1A 70.2(11) . . ?
C2B C1B Ir1A 72.5(10) . . ?
C6B C1B Ir1A 137.6(19) . . ?
C3B C2B C1B 107.4(10) . . ?
C3B C2B C7B 127.5(13) . . ?
C1B C2B C7B 125.0(13) . . ?
C3B C2B Ir1A 72.6(11) . . ?
C1B C2B Ir1A 67.8(10) . . ?
C7B C2B Ir1A 121.2(16) . . ?
C2B C3B C4B 108.6(10) . . ?
C2B C3B C8B 127.0(12) . . ?
C4B C3B C8B 124.4(12) . . ?
C2B C3B Ir1A 69.0(11) . . ?
C4B C3B Ir1A 68.7(11) . . ?
C8B C3B Ir1A 125.9(17) . . ?
C5B C4B C3B 108.1(10) . . ?
C5B C4B C9B 127.1(14) . . ?
C3B C4B C9B 124.9(13) . . ?
C5B C4B Ir1A 68.6(11) . . ?
C3B C4B Ir1A 72.8(11) . . ?
C9B C4B Ir1A 125.1(16) . . ?
C4B C5B C1B 107.9(10) . . ?
C4B C5B C10B 124.9(14) . . ?
C1B C5B C10B 126.6(14) . . ?
C4B C5B Ir1A 72.1(11) . . ?
C1B C5B Ir1A 69.6(11) . . ?
C10B C5B Ir1A 130.6(17) . . ?
C12B C11B C15B 108.0 . . ?
C12B C11B C16B 127.4(16) . . ?
C15B C11B C16B 121.7(17) . . ?
C12B C11B Ir2A 70.4(7) . . ?
C15B C11B Ir2A 67.5(9) . . ?
C16B C11B Ir2A 143(3) . . ?
C11B C12B C13B 108.0 . . ?
C11B C12B C17B 125.3(17) . . ?
C13B C12B C17B 126.1(16) . . ?
C11B C12B Ir2A 72.6(7) . . ?
C13B C12B Ir2A 66.3(8) . . ?
C17B C12B Ir2A 134(3) . . ?
C12B C13B C14B 108.0 . . ?
C12B C13B C18B 123.2(17) . . ?
C14B C13B C18B 128.2(17) . . ?
C12B C13B Ir2A 75.5(9) . . ?
C14B C13B Ir2A 68.3(9) . . ?
C18B C13B Ir2A 115(3) . . ?
C13B C14B C15B 108.0 . . ?
C13B C14B C19B 121.0(19) . . ?
C15B C14B C19B 126.5(19) . . ?
C13B C14B Ir2A 71.8(8) . . ?
C15B C14B Ir2A 74.0(8) . . ?
C19B C14B Ir2A 101(3) . . ?
C11B C15B C14B 108.0 . . ?
C11B C15B C20B 123.2(15) . . ?
C14B C15B C20B 128.3(15) . . ?
C11B C15B Ir2A 75.1(9) . . ?
C14B C15B Ir2A 66.7(8) . . ?
C20B C15B Ir2A 130.0(19) . . ?
C22B C21B C25B 108.0 . . ?
C22B C21B C26B 127.7(15) . . ?
C25B C21B C26B 124.2(15) . . ?
C22B C21B Ir3A 68.7(7) . . ?
C25B C21B Ir3A 72.7(7) . . ?
C26B C21B Ir3A 123.1(16) . . ?
C21B C22B C23B 108.0 . . ?
C21B C22B C27B 120.9(13) . . ?
C23B C22B C27B 130.8(13) . . ?
C21B C22B Ir3A 72.6(7) . . ?
C23B C22B Ir3A 70.9(6) . . ?
C27B C22B Ir3A 126.9(12) . . ?
C22B C23B C24B 108.0 . . ?
C22B C23B C28B 125.8(15) . . ?
C24B C23B C28B 125.7(15) . . ?
C22B C23B Ir3A 70.0(6) . . ?
C24B C23B Ir3A 73.0(7) . . ?
C28B C23B Ir3A 129.1(17) . . ?
C23B C24B C25B 108.0 . . ?
C23B C24B C29B 125.6(17) . . ?
C25B C24B C29B 126.2(16) . . ?
C23B C24B Ir3A 68.6(7) . . ?
C25B C24B Ir3A 72.1(7) . . ?
C29B C24B Ir3A 120.8(19) . . ?
C24B C25B C21B 108.0 . . ?
C24B C25B C30B 122.1(17) . . ?
C21B C25B C30B 129.9(17) . . ?
C24B C25B Ir3A 70.3(6) . . ?
C21B C25B Ir3A 69.4(6) . . ?
C30B C25B Ir3A 128(2) . . ?
C32B C31B C35B 107.2(10) . . ?
C32B C31B C36B 125.8(15) . . ?
C35B C31B C36B 126.9(15) . . ?
C32B C31B Ir4A 70.1(9) . . ?
C35B C31B Ir4A 67.9(11) . . ?
C36B C31B Ir4A 126.9(17) . . ?
C31B C32B C33B 107.6(10) . . ?
C31B C32B C37B 124.7(16) . . ?
C33B C32B C37B 127.6(16) . . ?
C31B C32B Ir4A 71.5(10) . . ?
C33B C32B Ir4A 70.1(9) . . ?
C37B C32B Ir4A 127.5(15) . . ?
C32B C33B C34B 108.5(10) . . ?
C32B C33B C38B 128.5(14) . . ?
C34B C33B C38B 122.9(14) . . ?
C32B C33B Ir4A 71.1(9) . . ?
C34B C33B Ir4A 69.2(10) . . ?
C38B C33B Ir4A 122.0(14) . . ?
C35B C34B C33B 107.0(10) . . ?
C35B C34B C39B 127.2(14) . . ?
C33B C34B C39B 125.5(14) . . ?
C35B C34B Ir4A 70.3(12) . . ?
C33B C34B Ir4A 71.4(9) . . ?
C39B C34B Ir4A 128.6(15) . . ?
C34B C35B C31B 109.6(10) . . ?
C34B C35B C40B 125.7(14) . . ?
C31B C35B C40B 124.6(14) . . ?
C34B C35B Ir4A 70.9(12) . . ?
C31B C35B Ir4A 73.2(11) . . ?
C40B C35B Ir4A 125.9(16) . . ?
O2C Ir1C O1C 83.9(7) . . ?
O2C Ir1C C4D 163.5(6) . . ?
O1C Ir1C C4D 106.4(7) . . ?
O2C Ir1C C3D 127.5(6) . . ?
O1C Ir1C C3D 98.8(7) . . ?
C4D Ir1C C3D 39.4(3) . . ?
O2C Ir1C C5D 133.9(6) . . ?
O1C Ir1C C5D 141.6(7) . . ?
C4D Ir1C C5D 39.3(3) . . ?
C3D Ir1C C5D 65.8(4) . . ?
O2C Ir1C N1C 83.5(8) . . ?
O1C Ir1C N1C 84.2(7) . . ?
C4D Ir1C N1C 110.0(8) . . ?
C3D Ir1C N1C 149.0(8) . . ?
C5D Ir1C N1C 92.7(7) . . ?
O2C Ir1C C2D 97.8(6) . . ?
O1C Ir1C C2D 125.0(7) . . ?
C4D Ir1C C2D 65.7(4) . . ?
C3D Ir1C C2D 39.1(3) . . ?
C5D Ir1C C2D 65.4(3) . . ?
N1C Ir1C C2D 150.8(6) . . ?
O2C Ir1C C1D 100.9(6) . . ?
O1C Ir1C C1D 163.2(6) . . ?
C4D Ir1C C1D 65.6(3) . . ?
C3D Ir1C C1D 65.5(4) . . ?
C5D Ir1C C1D 38.9(3) . . ?
N1C Ir1C C1D 112.2(6) . . ?
C2D Ir1C C1D 38.8(3) . . ?
O3C Ir2C O4C 84.4(5) . . ?
O3C Ir2C N2C 81.1(6) . . ?
O4C Ir2C N2C 84.7(7) . . ?
O3C Ir2C C15D 148.0(6) . . ?
O4C Ir2C C15D 93.9(5) . . ?
N2C Ir2C C15D 130.7(6) . . ?
O3C Ir2C C14D 110.4(6) . . ?
O4C Ir2C C14D 105.5(6) . . ?
N2C Ir2C C14D 165.0(6) . . ?
C15D Ir2C C14D 39.4(3) . . ?
O3C Ir2C C11D 157.1(5) . . ?
O4C Ir2C C11D 118.5(5) . . ?
N2C Ir2C C11D 99.9(6) . . ?
C15D Ir2C C11D 39.2(2) . . ?
C14D Ir2C C11D 65.6(3) . . ?
O3C Ir2C C13D 97.1(5) . . ?
O4C Ir2C C13D 142.6(6) . . ?
N2C Ir2C C13D 132.5(5) . . ?
C15D Ir2C C13D 65.6(4) . . ?
C14D Ir2C C13D 39.1(3) . . ?
C11D Ir2C C13D 65.2(3) . . ?
O3C Ir2C C12D 118.4(5) . . ?
O4C Ir2C C12D 157.0(5) . . ?
N2C Ir2C C12D 101.1(6) . . ?
C15D Ir2C C12D 65.4(3) . . ?
C14D Ir2C C12D 65.3(3) . . ?
C11D Ir2C C12D 38.8(2) . . ?
C13D Ir2C C12D 38.7(2) . . ?
O6C Ir3C N3C 84.5(6) . . ?
O6C Ir3C O5C 81.8(5) . . ?
N3C Ir3C O5C 81.2(5) . . ?
O6C Ir3C C23D 95.6(5) . . ?
N3C Ir3C C23D 138.6(5) . . ?
O5C Ir3C C23D 139.9(4) . . ?
O6C Ir3C C22D 108.1(5) . . ?
N3C Ir3C C22D 166.9(6) . . ?
O5C Ir3C C22D 103.5(4) . . ?
C23D Ir3C C22D 39.2(2) . . ?
O6C Ir3C C24D 119.2(4) . . ?
N3C Ir3C C24D 106.0(5) . . ?
O5C Ir3C C24D 158.0(4) . . ?
C23D Ir3C C24D 39.2(2) . . ?
C22D Ir3C C24D 65.2(3) . . ?
O6C Ir3C C21D 144.9(5) . . ?
N3C Ir3C C21D 129.8(6) . . ?
O5C Ir3C C21D 94.8(4) . . ?
C23D Ir3C C21D 64.9(3) . . ?
C22D Ir3C C21D 38.5(2) . . ?
C24D Ir3C C21D 64.3(3) . . ?
O6C Ir3C C25D 157.5(4) . . ?
N3C Ir3C C25D 102.6(5) . . ?
O5C Ir3C C25D 120.2(4) . . ?
C23D Ir3C C25D 64.9(3) . . ?
C22D Ir3C C25D 64.4(3) . . ?
C24D Ir3C C25D 38.4(2) . . ?
C21D Ir3C C25D 38.0(2) . . ?
O7C Ir4C O8C 82.2(8) . . ?
O7C Ir4C C34D 100.8(7) . . ?
O8C Ir4C C34D 150.0(8) . . ?
O7C Ir4C N4C 82.8(7) . . ?
O8C Ir4C N4C 83.5(9) . . ?
C34D Ir4C N4C 126.4(9) . . ?
O7C Ir4C C35D 129.6(8) . . ?
O8C Ir4C C35D 148.2(9) . . ?
C34D Ir4C C35D 39.9(4) . . ?
N4C Ir4C C35D 98.1(8) . . ?
O7C Ir4C C33D 106.4(7) . . ?
O8C Ir4C C33D 111.0(8) . . ?
C34D Ir4C C33D 39.3(4) . . ?
N4C Ir4C C33D 163.5(8) . . ?
C35D Ir4C C33D 65.4(5) . . ?
O7C Ir4C C31D 165.8(7) . . ?
O8C Ir4C C31D 110.3(8) . . ?
C34D Ir4C C31D 65.0(4) . . ?
N4C Ir4C C31D 104.8(7) . . ?
C35D Ir4C C31D 38.4(3) . . ?
C33D Ir4C C31D 63.5(4) . . ?
O7C Ir4C C32D 139.0(7) . . ?
O8C Ir4C C32D 93.6(8) . . ?
C34D Ir4C C32D 64.4(4) . . ?
N4C Ir4C C32D 137.6(8) . . ?
C35D Ir4C C32D 63.8(4) . . ?
C33D Ir4C C32D 37.6(3) . . ?
C31D Ir4C C32D 37.2(3) . . ?
C1C S1C C4C 90.8(9) . . ?
C2C C1C C5C 121.9(19) . . ?
C2C C1C S1C 115.9(16) . . ?
C5C C1C S1C 122.0(14) . . ?
C1C C2C C3C 108(2) . . ?
C2C C3C C4C 115.0(19) . . ?
C12C C4C C3C 125.7(18) . . ?
C12C C4C S1C 123.5(16) . . ?
C3C C4C S1C 109.6(14) . . ?
C6C C5C C1C 179(3) . . ?
C5C C6C C9C 173(3) . . ?
C11C N1C C7C 118(2) . . ?
C11C N1C Ir1C 122.4(18) . . ?
C7C N1C Ir1C 118.9(17) . . ?
C8C C7C N1C 123(2) . . ?
C7C C8C C9C 118(2) . . ?
C8C C9C C10C 120(2) . . ?
C8C C9C C6C 123(2) . . ?
C10C C9C C6C 116(2) . . ?
C11C C10C C9C 117(2) . . ?
N1C C11C C10C 124(2) . . ?
C13C C12C C4C 175(3) . . ?
C12C C13C C16C 170(2) . . ?
C14C N2C C18C 115.2(17) . . ?
C14C N2C Ir2C 123.6(13) . . ?
C18C N2C Ir2C 121.0(13) . . ?
C15C C14C N2C 122(2) . . ?
C14C C15C C16C 122(2) . . ?
C15C C16C C17C 119(2) . . ?
C15C C16C C13C 120(2) . . ?
C17C C16C C13C 121(2) . . ?
C18C C17C C16C 119(2) . . ?
C17C C18C N2C 122.6(19) . . ?
C22C S2C C19C 91.0(10) . . ?
C20C C19C C23C 130.0(18) . . ?
C20C C19C S2C 110.3(14) . . ?
C23C C19C S2C 119.7(15) . . ?
C19C C20C C21C 118(2) . . ?
C22C C21C C20C 108(2) . . ?
C30C C22C C21C 124(2) . . ?
C30C C22C S2C 124.4(19) . . ?
C21C C22C S2C 112.1(17) . . ?
C24C C23C C19C 172(2) . . ?
C23C C24C C27C 170(2) . . ?
C29C N3C C25C 115.8(17) . . ?
C29C N3C Ir3C 123.9(13) . . ?
C25C N3C Ir3C 119.6(13) . . ?
C26C C25C N3C 119.9(18) . . ?
C25C C26C C27C 124(2) . . ?
C26C C27C C28C 116.2(19) . . ?
C26C C27C C24C 125(2) . . ?
C28C C27C C24C 118.6(17) . . ?
C29C C28C C27C 119.1(17) . . ?
N3C C29C C28C 125.4(19) . . ?
C31C C30C C22C 179(3) . . ?
C30C C31C C34C 169(3) . . ?
C36C N4C C32C 120(2) . . ?
C36C N4C Ir4C 121(2) . . ?
C32C N4C Ir4C 118.8(19) . . ?
N4C C32C C33C 119(2) . . ?
C34C C33C C32C 125(3) . . ?
C33C C34C C31C 127(3) . . ?
C33C C34C C35C 115(2) . . ?
C31C C34C C35C 118(2) . . ?
C34C C35C C36C 120(2) . . ?
N4C C36C C35C 121(3) . . ?
C56C O1C Ir1C 129.5(18) . . ?
C72C O2C Ir1C 130.5(16) . . ?
C63C O7C Ir4C 132(2) . . ?
C65C O8C Ir4C 127.4(19) . . ?
C38C C37C C46C 120.2(17) . . ?
C38C C37C C54C 119.4(19) . . ?
C46C C37C C54C 120.4(18) . . ?
O3C C38C C37C 126.8(18) . . ?
O3C C38C C39C 113.4(19) . . ?
C37C C38C C39C 120(2) . . ?
C40C C39C C44C 119.3(18) . . ?
C40C C39C C38C 122.5(19) . . ?
C44C C39C C38C 118.1(17) . . ?
C39C C40C C41C 121(2) . . ?
C40C C41C C42C 122(2) . . ?
C41C C42C C43C 116.5(17) . . ?
C44C C43C C42C 119.9(16) . . ?
C43C C44C C39C 121.2(16) . . ?
C43C C44C C45C 116.2(15) . . ?
C39C C44C C45C 122.2(16) . . ?
O6C C45C C46C 126.0(18) . . ?
O6C C45C C44C 119.5(17) . . ?
C46C C45C C44C 114.4(17) . . ?
C47C C46C C45C 117.1(17) . . ?
C47C C46C C37C 120.0(16) . . ?
C45C C46C C37C 122.9(17) . . ?
O5C C47C C46C 128.3(16) . . ?
O5C C47C C48C 112.5(15) . . ?
C46C C47C C48C 119.0(16) . . ?
C49C C48C C53C 121.1(16) . . ?
C49C C48C C47C 117.2(16) . . ?
C53C C48C C47C 121.3(16) . . ?
C48C C49C C50C 118.9(19) . . ?
C51C C50C C49C 120(2) . . ?
C50C C51C C52C 120(2) . . ?
C53C C52C C51C 117(2) . . ?
C52C C53C C48C 122.5(19) . . ?
C52C C53C C54C 119.0(19) . . ?
C48C C53C C54C 118.4(18) . . ?
O4C C54C C37C 125(2) . . ?
O4C C54C C53C 114.3(17) . . ?
C37C C54C C53C 120.5(19) . . ?
C38C O3C Ir2C 131.1(13) . . ?
C54C O4C Ir2C 131.0(13) . . ?
C47C O5C Ir3C 115.4(10) . . ?
C45C O6C Ir3C 124.8(13) . . ?
C56C C55C C72C 123(2) . . ?
C56C C55C C64C 129(2) . . ?
C72C C55C C64C 108(2) . . ?
O1C C56C C55C 128(3) . . ?
O1C C56C C57C 113(2) . . ?
C55C C56C C57C 118(2) . . ?
C58C C57C C62C 120.0 . . ?
C58C C57C C56C 119.3(16) . . ?
C62C C57C C56C 120.7(16) . . ?
C57C C58C C59C 120.0 . . ?
C58C C59C C60C 120.0 . . ?
C61C C60C C59C 120.0 . . ?
C60C C61C C62C 120.0 . . ?
C61C C62C C57C 120.0 . . ?
C61C C62C C63C 119.2(16) . . ?
C57C C62C C63C 120.8(15) . . ?
O7C C63C C64C 124(3) . . ?
O7C C63C C62C 116(3) . . ?
C64C C63C C62C 119(2) . . ?
C65C C64C C63C 119(3) . . ?
C65C C64C C55C 130(3) . . ?
C63C C64C C55C 111(3) . . ?
C64C C65C O8C 131(3) . . ?
C64C C65C C66C 122(2) . . ?
O8C C65C C66C 108(2) . . ?
C67C C66C C71C 120.0 . . ?
C67C C66C C65C 123.8(14) . . ?
C71C C66C C65C 116.2(14) . . ?
C66C C67C C68C 120.0 . . ?
C69C C68C C67C 120.0 . . ?
C68C C69C C70C 120.0 . . ?
C71C C70C C69C 120.0 . . ?
C70C C71C C66C 120.0 . . ?
C70C C71C C72C 119.7(15) . . ?
C66C C71C C72C 120.0(15) . . ?
O2C C72C C55C 123(2) . . ?
O2C C72C C71C 113(2) . . ?
C55C C72C C71C 123(2) . . ?
C5D C1D C2D 108.0 . . ?
C5D C1D C6D 125.4(15) . . ?
C2D C1D C6D 126.6(15) . . ?
C5D C1D Ir1C 69.8(6) . . ?
C2D C1D Ir1C 70.3(7) . . ?
C6D C1D Ir1C 125.0(16) . . ?
C3D C2D C1D 108.0 . . ?
C3D C2D C7D 131.3(15) . . ?
C1D C2D C7D 120.5(15) . . ?
C3D C2D Ir1C 69.5(7) . . ?
C1D C2D Ir1C 70.9(7) . . ?
C7D C2D Ir1C 121(2) . . ?
C2D C3D C4D 108.0 . . ?
C2D C3D C8D 128.1(15) . . ?
C4D C3D C8D 122.8(15) . . ?
C2D C3D Ir1C 71.4(6) . . ?
C4D C3D Ir1C 70.0(7) . . ?
C8D C3D Ir1C 133.4(17) . . ?
C3D C4D C5D 108.0 . . ?
C3D C4D C9D 125.0(14) . . ?
C5D C4D C9D 126.7(14) . . ?
C3D C4D Ir1C 70.6(7) . . ?
C5D C4D Ir1C 71.1(7) . . ?
C9D C4D Ir1C 128.2(16) . . ?
C1D C5D C4D 108.0 . . ?
C1D C5D C10D 127.2(16) . . ?
C4D C5D C10D 124.7(16) . . ?
C1D C5D Ir1C 71.3(6) . . ?
C4D C5D Ir1C 69.6(7) . . ?
C10D C5D Ir1C 128(2) . . ?
C15D C11D C12D 108.0 . . ?
C15D C11D C16D 125.3(12) . . ?
C12D C11D C16D 126.6(12) . . ?
C15D C11D Ir2C 69.5(6) . . ?
C12D C11D Ir2C 71.3(6) . . ?
C16D C11D Ir2C 127.0(13) . . ?
C11D C12D C13D 108.0 . . ?
C11D C12D C17D 126.1(10) . . ?
C13D C12D C17D 125.9(10) . . ?
C11D C12D Ir2C 69.9(6) . . ?
C13D C12D Ir2C 70.2(6) . . ?
C17D C12D Ir2C 124.0(13) . . ?
C14D C13D C12D 108.0 . . ?
C14D C13D C18D 128.6(10) . . ?
C12D C13D C18D 123.3(10) . . ?
C14D C13D Ir2C 69.5(6) . . ?
C12D C13D Ir2C 71.1(6) . . ?
C18D C13D Ir2C 123.4(14) . . ?
C13D C14D C15D 108.0 . . ?
C13D C14D C19D 122.9(11) . . ?
C15D C14D C19D 128.9(11) . . ?
C13D C14D Ir2C 71.5(6) . . ?
C15D C14D Ir2C 70.2(6) . . ?
C19D C14D Ir2C 128.7(16) . . ?
C14D C15D C11D 108.0 . . ?
C14D C15D C20D 123.0(12) . . ?
C11D C15D C20D 129.0(12) . . ?
C14D C15D Ir2C 70.5(6) . . ?
C11D C15D Ir2C 71.3(6) . . ?
C20D C15D Ir2C 125.9(15) . . ?
C25D C21D C22D 108.0 . . ?
C25D C21D C26D 125.4(9) . . ?
C22D C21D C26D 126.4(9) . . ?
C25D C21D Ir3C 71.1(5) . . ?
C22D C21D Ir3C 68.8(5) . . ?
C26D C21D Ir3C 122.2(10) . . ?
C23D C22D C21D 108.0 . . ?
C23D C22D C27D 126.3(11) . . ?
C21D C22D C27D 125.7(11) . . ?
C23D C22D Ir3C 69.3(5) . . ?
C21D C22D Ir3C 72.7(5) . . ?
C27D C22D Ir3C 125.1(11) . . ?
C22D C23D C24D 108.0 . . ?
C22D C23D C28D 126.9(11) . . ?
C24D C23D C28D 125.1(11) . . ?
C22D C23D Ir3C 71.5(5) . . ?
C24D C23D Ir3C 71.7(5) . . ?
C28D C23D Ir3C 121.4(13) . . ?
C25D C24D C23D 108.0 . . ?
C25D C24D C29D 125.9(10) . . ?
C23D C24D C29D 126.1(10) . . ?
C25D C24D Ir3C 72.7(5) . . ?
C23D C24D Ir3C 69.1(5) . . ?
C29D C24D Ir3C 126.0(10) . . ?
C24D C25D C21D 108.0 . . ?
C24D C25D C30D 123.1(10) . . ?
C21D C25D C30D 128.9(10) . . ?
C24D C25D Ir3C 68.9(5) . . ?
C21D C25D Ir3C 70.9(5) . . ?
C30D C25D Ir3C 126.2(11) . . ?
C35D C31D C32D 108.0 . . ?
C35D C31D C36D 129.1(16) . . ?
C32D C31D C36D 122.8(16) . . ?
C35D C31D Ir4C 66.5(9) . . ?
C32D C31D Ir4C 72.7(8) . . ?
C36D C31D Ir4C 127.8(19) . . ?
C31D C32D C33D 108.0 . . ?
C31D C32D C37D 122.8(16) . . ?
C33D C32D C37D 128.8(16) . . ?
C31D C32D Ir4C 70.2(8) . . ?
C33D C32D Ir4C 67.7(8) . . ?
C37D C32D Ir4C 123(2) . . ?
C34D C33D C32D 108.0 . . ?
C34D C33D C38D 128.1(16) . . ?
C32D C33D C38D 123.5(16) . . ?
C34D C33D Ir4C 66.8(9) . . ?
C32D C33D Ir4C 74.7(9) . . ?
C38D C33D Ir4C 130(2) . . ?
C33D C34D C35D 108.0 . . ?
C33D C34D C39D 123.7(16) . . ?
C35D C34D C39D 128.1(15) . . ?
C33D C34D Ir4C 73.9(9) . . ?
C35D C34D Ir4C 71.5(8) . . ?
C39D C34D Ir4C 117(2) . . ?
C31D C35D C34D 108.0 . . ?
C31D C35D C40D 126.5(15) . . ?
C34D C35D C40D 124.3(15) . . ?
C31D C35D Ir4C 75.2(9) . . ?
C34D C35D Ir4C 68.6(9) . . ?
C40D C35D Ir4C 132(2) . . ?
C1F Ir1E O1E 126.5(6) . . ?
C1F Ir1E C5F 40.2(3) . . ?
O1E Ir1E C5F 162.1(5) . . ?
C1F Ir1E O2E 148.6(6) . . ?
O1E Ir1E O2E 84.0(6) . . ?
C5F Ir1E O2E 111.6(6) . . ?
C1F Ir1E N1E 93.2(6) . . ?
O1E Ir1E N1E 84.7(6) . . ?
C5F Ir1E N1E 105.6(6) . . ?
O2E Ir1E N1E 81.2(6) . . ?
C1F Ir1E C2F 39.6(3) . . ?
O1E Ir1E C2F 96.1(6) . . ?
C5F Ir1E C2F 66.3(4) . . ?
O2E Ir1E C2F 160.6(6) . . ?
N1E Ir1E C2F 118.2(6) . . ?
C1F Ir1E C4F 66.2(4) . . ?
O1E Ir1E C4F 131.9(5) . . ?
C5F Ir1E C4F 39.3(3) . . ?
O2E Ir1E C4F 100.6(6) . . ?
N1E Ir1E C4F 143.3(6) . . ?
C2F Ir1E C4F 65.0(3) . . ?
C1F Ir1E C3F 65.5(4) . . ?
O1E Ir1E C3F 99.4(5) . . ?
C5F Ir1E C3F 65.3(3) . . ?
O2E Ir1E C3F 122.3(6) . . ?
N1E Ir1E C3F 156.4(6) . . ?
C2F Ir1E C3F 38.5(3) . . ?
C4F Ir1E C3F 38.3(3) . . ?
O3E Ir2E O4E 85.1(5) . . ?
O3E Ir2E C14F 113.4(5) . . ?
O4E Ir2E C14F 102.7(5) . . ?
O3E Ir2E C13F 93.3(5) . . ?
O4E Ir2E C13F 136.1(5) . . ?
C14F Ir2E C13F 38.7(3) . . ?
O3E Ir2E N2E 81.2(5) . . ?
O4E Ir2E N2E 83.4(6) . . ?
C14F Ir2E N2E 164.4(6) . . ?
C13F Ir2E N2E 139.8(6) . . ?
O3E Ir2E C15F 152.0(4) . . ?
O4E Ir2E C15F 98.8(5) . . ?
C14F Ir2E C15F 38.7(2) . . ?
C13F Ir2E C15F 64.7(3) . . ?
N2E Ir2E C15F 126.7(5) . . ?
O3E Ir2E C12F 109.6(5) . . ?
O4E Ir2E C12F 163.2(5) . . ?
C14F Ir2E C12F 64.6(3) . . ?
C13F Ir2E C12F 38.5(2) . . ?
N2E Ir2E C12F 106.3(6) . . ?
C15F Ir2E C12F 64.4(3) . . ?
O3E Ir2E C11F 147.3(5) . . ?
O4E Ir2E C11F 127.5(5) . . ?
C14F Ir2E C11F 64.5(3) . . ?
C13F Ir2E C11F 64.4(3) . . ?
N2E Ir2E C11F 100.3(5) . . ?
C15F Ir2E C11F 38.4(2) . . ?
C12F Ir2E C11F 38.3(2) . . ?
O6E Ir3E O5E 81.8(5) . . ?
O6E Ir3E N3E 83.8(6) . . ?
O5E Ir3E N3E 85.4(6) . . ?
O6E Ir3E C25F 146.8(5) . . ?
O5E Ir3E C25F 131.3(5) . . ?
N3E Ir3E C25F 94.9(6) . . ?
O6E Ir3E C21F 159.4(5) . . ?
O5E Ir3E C21F 99.0(5) . . ?
N3E Ir3E C21F 116.9(6) . . ?
C25F Ir3E C21F 38.6(3) . . ?
O6E Ir3E C24F 110.6(5) . . ?
O5E Ir3E C24F 161.8(5) . . ?
N3E Ir3E C24F 108.6(6) . . ?
C25F Ir3E C24F 38.6(2) . . ?
C21F Ir3E C24F 64.6(3) . . ?
O6E Ir3E C22F 120.9(6) . . ?
O5E Ir3E C22F 98.0(5) . . ?
N3E Ir3E C22F 155.4(6) . . ?
C25F Ir3E C22F 64.5(3) . . ?
C21F Ir3E C22F 38.5(3) . . ?
C24F Ir3E C22F 64.4(3) . . ?
O6E Ir3E C23F 98.9(5) . . ?
O5E Ir3E C23F 128.9(5) . . ?
N3E Ir3E C23F 145.8(6) . . ?
C25F Ir3E C23F 64.5(3) . . ?
C21F Ir3E C23F 64.4(3) . . ?
C24F Ir3E C23F 38.4(2) . . ?
C22F Ir3E C23F 38.4(2) . . ?
O7E Ir4E O8E 83.9(5) . . ?
O7E Ir4E C35F 138.2(6) . . ?
O8E Ir4E C35F 137.8(6) . . ?
O7E Ir4E C34F 103.4(6) . . ?
O8E Ir4E C34F 159.9(5) . . ?
C35F Ir4E C34F 39.1(3) . . ?
O7E Ir4E N4E 82.6(6) . . ?
O8E Ir4E N4E 85.1(5) . . ?
C35F Ir4E N4E 96.7(6) . . ?
C34F Ir4E N4E 114.2(5) . . ?
O7E Ir4E C31F 161.4(6) . . ?
O8E Ir4E C31F 102.9(5) . . ?
C35F Ir4E C31F 38.7(3) . . ?
C34F Ir4E C31F 64.8(4) . . ?
N4E Ir4E C31F 115.0(6) . . ?
O7E Ir4E C33F 97.7(6) . . ?
O8E Ir4E C33F 122.6(5) . . ?
C35F Ir4E C33F 64.7(4) . . ?
C34F Ir4E C33F 38.5(3) . . ?
N4E Ir4E C33F 152.3(5) . . ?
C31F Ir4E C33F 63.9(4) . . ?
O7E Ir4E C32F 124.8(6) . . ?
O8E Ir4E C32F 96.2(5) . . ?
C35F Ir4E C32F 64.3(4) . . ?
C34F Ir4E C32F 64.1(4) . . ?
N4E Ir4E C32F 152.6(6) . . ?
C31F Ir4E C32F 38.0(3) . . ?
C33F Ir4E C32F 37.8(3) . . ?
C4E S1E C1E 90.1(10) . . ?
C2E C1E C5E 125.8(17) . . ?
C2E C1E S1E 115.6(14) . . ?
C5E C1E S1E 118.5(14) . . ?
C1E C2E C3E 107.6(17) . . ?
C4E C3E C2E 112.8(16) . . ?
C3E C4E C12E 124.7(19) . . ?
C3E C4E S1E 113.8(13) . . ?
C12E C4E S1E 121.4(18) . . ?
C6E C5E C1E 176(2) . . ?
C5E C6E C9E 175(2) . . ?
C11E N1E C7E 118.1(17) . . ?
C11E N1E Ir1E 120.2(13) . . ?
C7E N1E Ir1E 120.9(13) . . ?
C8E C7E N1E 121.8(18) . . ?
C7E C8E C9E 121.3(19) . . ?
C8E C9E C6E 124(2) . . ?
C8E C9E C10E 116(2) . . ?
C6E C9E C10E 120(2) . . ?
C11E C10E C9E 120(2) . . ?
N1E C11E C10E 122.6(19) . . ?
C13E C12E C4E 178(2) . . ?
C12E C13E C16E 174(2) . . ?
C18E N2E C14E 120.6(17) . . ?
C18E N2E Ir2E 120.7(14) . . ?
C14E N2E Ir2E 118.7(13) . . ?
N2E C14E C15E 120.8(18) . . ?
C14E C15E C16E 118.3(19) . . ?
C17E C16E C13E 129.9(19) . . ?
C17E C16E C15E 115.6(17) . . ?
C13E C16E C15E 114.5(19) . . ?
C16E C17E C18E 124.8(18) . . ?
N2E C18E C17E 119.8(18) . . ?
C19E S2E C22E 95.5(10) . . ?
C23E C19E C20E 123(2) . . ?
C23E C19E S2E 129(2) . . ?
C20E C19E S2E 108.0(15) . . ?
C19E C20E C21E 114.5(19) . . ?
C22E C21E C20E 110(2) . . ?
C21E C22E C30E 125.3(19) . . ?
C21E C22E S2E 111.5(14) . . ?
C30E C22E S2E 123.1(15) . . ?
C24E C23E C19E 172(3) . . ?
C23E C24E C27E 170(3) . . ?
C29E N3E C25E 123(2) . . ?
C29E N3E Ir3E 122.9(15) . . ?
C25E N3E Ir3E 114.2(17) . . ?
C26E C25E N3E 116(3) . . ?
C25E C26E C27E 123(2) . . ?
C28E C27E C24E 126(2) . . ?
C28E C27E C26E 115(2) . . ?
C24E C27E C26E 119(2) . . ?
C27E C28E C29E 122(2) . . ?
N3E C29E C28E 122(2) . . ?
C31E C30E C22E 175(3) . . ?
C30E C31E C34E 179(3) . . ?
C36E N4E C32E 121.0(18) . . ?
C36E N4E Ir4E 119.8(13) . . ?
C32E N4E Ir4E 118.8(14) . . ?
N4E C32E C33E 116(2) . . ?
C34E C33E C32E 125(2) . . ?
C33E C34E C31E 125(2) . . ?
C33E C34E C35E 115.1(18) . . ?
C31E C34E C35E 119.8(19) . . ?
C36E C35E C34E 115.1(19) . . ?
N4E C36E C35E 127(2) . . ?
C56E O1E Ir1E 127.8(12) . . ?
C72E O2E Ir1E 130.1(14) . . ?
C65E O7E Ir4E 131.6(13) . . ?
C63E O8E Ir4E 129.5(13) . . ?
C38E C37E C54E 119.6(16) . . ?
C38E C37E C46E 121.7(15) . . ?
C54E C37E C46E 118.7(16) . . ?
O3E C38E C37E 126.4(17) . . ?
O3E C38E C39E 114.5(16) . . ?
C37E C38E C39E 119.0(17) . . ?
C40E C39E C44E 123.0(18) . . ?
C40E C39E C38E 119.4(18) . . ?
C44E C39E C38E 117.5(18) . . ?
C39E C40E C41E 120(2) . . ?
C42E C41E C40E 116(2) . . ?
C41E C42E C43E 127(2) . . ?
C44E C43E C42E 114(2) . . ?
C43E C44E C39E 119.2(19) . . ?
C43E C44E C45E 121(2) . . ?
C39E C44E C45E 119.8(17) . . ?
O6E C45E C46E 127(2) . . ?
O6E C45E C44E 110.4(17) . . ?
C46E C45E C44E 122.0(18) . . ?
C45E C46E C47E 119.5(17) . . ?
C45E C46E C37E 118.3(18) . . ?
C47E C46E C37E 121.9(15) . . ?
O5E C47E C46E 128.3(16) . . ?
O5E C47E C48E 113.1(16) . . ?
C46E C47E C48E 118.3(16) . . ?
C49E C48E C53E 123.2(17) . . ?
C49E C48E C47E 118.8(18) . . ?
C53E C48E C47E 117.5(17) . . ?
C48E C49E C50E 118(2) . . ?
C51E C50E C49E 117(2) . . ?
C52E C51E C50E 125(2) . . ?
C51E C52E C53E 119.3(19) . . ?
C48E C53E C52E 115.0(17) . . ?
C48E C53E C54E 124.3(15) . . ?
C52E C53E C54E 120.4(17) . . ?
O4E C54E C37E 127.1(18) . . ?
O4E C54E C53E 114.2(16) . . ?
C37E C54E C53E 118.7(16) . . ?
C38E O3E Ir2E 131.0(12) . . ?
C54E O4E Ir2E 128.1(12) . . ?
C47E O5E Ir3E 125.2(12) . . ?
C45E O6E Ir3E 127.1(13) . . ?
C56E C55E C72E 120.2(16) . . ?
C56E C55E C64E 118.2(16) . . ?
C72E C55E C64E 121.5(16) . . ?
O1E C56E C55E 126.8(17) . . ?
O1E C56E C57E 112.6(17) . . ?
C55E C56E C57E 120.6(17) . . ?
C58E C57E C62E 118.1(18) . . ?
C58E C57E C56E 120.6(18) . . ?
C62E C57E C56E 121.0(18) . . ?
C59E C58E C57E 124.3(18) . . ?
C58E C59E C60E 115(2) . . ?
C61E C60E C59E 120(2) . . ?
C62E C61E C60E 120.3(18) . . ?
C61E C62E C57E 121.3(19) . . ?
C61E C62E C63E 120.0(18) . . ?
C57E C62E C63E 118.7(17) . . ?
O8E C63E C64E 126.6(17) . . ?
O8E C63E C62E 112.4(17) . . ?
C64E C63E C62E 120.9(17) . . ?
C63E C64E C65E 121.9(17) . . ?
C63E C64E C55E 120.6(15) . . ?
C65E C64E C55E 117.6(17) . . ?
O7E C65E C64E 123.6(18) . . ?
O7E C65E C66E 116.0(18) . . ?
C64E C65E C66E 120.2(19) . . ?
C67E C66E C71E 123(2) . . ?
C67E C66E C65E 117(2) . . ?
C71E C66E C65E 119.9(18) . . ?
C66E C67E C68E 119(3) . . ?
C69E C68E C67E 121(2) . . ?
C68E C69E C70E 119(2) . . ?
C71E C70E C69E 122(3) . . ?
C70E C71E C66E 117(2) . . ?
C70E C71E C72E 119(2) . . ?
C66E C71E C72E 122.7(19) . . ?
O2E C72E C55E 126.5(18) . . ?
O2E C72E C71E 115(2) . . ?
C55E C72E C71E 117.6(18) . . ?
C2F C1F C5F 108.0 . . ?
C2F C1F C6F 127.9(14) . . ?
C5F C1F C6F 122.9(14) . . ?
C2F C1F Ir1E 72.8(6) . . ?
C5F C1F Ir1E 70.3(7) . . ?
C6F C1F Ir1E 132.1(17) . . ?
C1F C2F C3F 108.0 . . ?
C1F C2F C7F 125.0(12) . . ?
C3F C2F C7F 127.0(12) . . ?
C1F C2F Ir1E 67.7(6) . . ?
C3F C2F Ir1E 72.7(7) . . ?
C7F C2F Ir1E 126.3(16) . . ?
C4F C3F C2F 108.0 . . ?
C4F C3F C8F 126.7(11) . . ?
C2F C3F C8F 124.7(11) . . ?
C4F C3F Ir1E 69.6(6) . . ?
C2F C3F Ir1E 68.8(7) . . ?
C8F C3F Ir1E 120.7(14) . . ?
C3F C4F C5F 108.0 . . ?
C3F C4F C9F 123.8(14) . . ?
C5F C4F C9F 128.2(14) . . ?
C3F C4F Ir1E 72.1(6) . . ?
C5F C4F Ir1E 67.6(6) . . ?
C9F C4F Ir1E 127(2) . . ?
C4F C5F C1F 108.0 . . ?
C4F C5F C10F 126.2(14) . . ?
C1F C5F C10F 125.7(14) . . ?
C4F C5F Ir1E 73.1(7) . . ?
C1F C5F Ir1E 69.5(7) . . ?
C10F C5F Ir1E 125.6(16) . . ?
C12F C11F C15F 108.0 . . ?
C12F C11F C16F 124.0(11) . . ?
C15F C11F C16F 127.9(11) . . ?
C12F C11F Ir2E 70.8(6) . . ?
C15F C11F Ir2E 70.2(6) . . ?
C16F C11F Ir2E 126.0(12) . . ?
C13F C12F C11F 108.0 . . ?
C13F C12F C17F 127.7(13) . . ?
C11F C12F C17F 124.2(13) . . ?
C13F C12F Ir2E 70.1(6) . . ?
C11F C12F Ir2E 70.9(5) . . ?
C17F C12F Ir2E 127.8(18) . . ?
C12F C13F C14F 108.0 . . ?
C12F C13F C18F 124.4(12) . . ?
C14F C13F C18F 127.6(12) . . ?
C12F C13F Ir2E 71.4(6) . . ?
C14F C13F Ir2E 70.3(6) . . ?
C18F C13F Ir2E 125.2(15) . . ?
C13F C14F C15F 108.0 . . ?
C13F C14F C19F 126.9(12) . . ?
C15F C14F C19F 124.8(12) . . ?
C13F C14F Ir2E 71.0(6) . . ?
C15F C14F Ir2E 71.1(6) . . ?
C19F C14F Ir2E 128.4(14) . . ?
C11F C15F C14F 108.0 . . ?
C11F C15F C20F 127.0(12) . . ?
C14F C15F C20F 124.9(12) . . ?
C11F C15F Ir2E 71.4(6) . . ?
C14F C15F Ir2E 70.2(6) . . ?
C20F C15F Ir2E 121.7(15) . . ?
C22F C21F C25F 108.0 . . ?
C22F C21F C26F 126.1(12) . . ?
C25F C21F C26F 125.9(12) . . ?
C22F C21F Ir3E 71.1(6) . . ?
C25F C21F Ir3E 70.6(6) . . ?
C26F C21F Ir3E 126.6(15) . . ?
C21F C22F C23F 108.0 . . ?
C21F C22F C27F 123.8(12) . . ?
C23F C22F C27F 128.0(12) . . ?
C21F C22F Ir3E 70.4(6) . . ?
C23F C22F Ir3E 70.9(6) . . ?
C27F C22F Ir3E 120.1(13) . . ?
C22F C23F C24F 108.0 . . ?
C22F C23F C28F 124.8(13) . . ?
C24F C23F C28F 127.1(13) . . ?
C22F C23F Ir3E 70.7(6) . . ?
C24F C23F Ir3E 70.5(6) . . ?
C28F C23F Ir3E 121.6(16) . . ?
C25F C24F C23F 108.0 . . ?
C25F C24F C29F 127.2(13) . . ?
C23F C24F C29F 124.8(13) . . ?
C25F C24F Ir3E 70.4(6) . . ?
C23F C24F Ir3E 71.1(6) . . ?
C29F C24F Ir3E 124.5(14) . . ?
C24F C25F C21F 108.0 . . ?
C24F C25F C30F 123.3(13) . . ?
C21F C25F C30F 128.3(13) . . ?
C24F C25F Ir3E 71.0(6) . . ?
C21F C25F Ir3E 70.8(6) . . ?
C30F C25F Ir3E 129.1(15) . . ?
C32F C31F C35F 108.0 . . ?
C32F C31F C36F 125.0(16) . . ?
C35F C31F C36F 126.7(17) . . ?
C32F C31F Ir4E 72.5(7) . . ?
C35F C31F Ir4E 68.8(7) . . ?
C36F C31F Ir4E 130(3) . . ?
C31F C32F C33F 108.0 . . ?
C31F C32F C37F 126.0(14) . . ?
C33F C32F C37F 125.6(14) . . ?
C31F C32F Ir4E 69.6(7) . . ?
C33F C32F Ir4E 70.2(7) . . ?
C37F C32F Ir4E 119.9(15) . . ?
C34F C33F C32F 108.0 . . ?
C34F C33F C38F 126.4(13) . . ?
C32F C33F C38F 125.4(13) . . ?
C34F C33F Ir4E 68.7(7) . . ?
C32F C33F Ir4E 72.0(7) . . ?
C38F C33F Ir4E 121.3(17) . . ?
C33F C34F C35F 108.0 . . ?
C33F C34F C39F 124.1(13) . . ?
C35F C34F C39F 127.8(13) . . ?
C33F C34F Ir4E 72.8(7) . . ?
C35F C34F Ir4E 70.1(8) . . ?
C39F C34F Ir4E 124.9(18) . . ?
C34F C35F C31F 108.0 . . ?
C34F C35F C40F 121.9(13) . . ?
C31F C35F C40F 130.1(13) . . ?
C34F C35F Ir4E 70.8(8) . . ?
C31F C35F Ir4E 72.5(7) . . ?
C40F C35F Ir4E 123.6(17) . . ?
N1G Ir1G O1G 83.4(7) . . ?
N1G Ir1G O2G 80.9(7) . . ?
O1G Ir1G O2G 84.8(6) . . ?
N1G Ir1G C2H 97.4(6) . . ?
O1G Ir1G C2H 144.9(6) . . ?
O2G Ir1G C2H 130.1(6) . . ?
N1G Ir1G C1H 119.1(6) . . ?
O1G Ir1G C1H 157.5(6) . . ?
O2G Ir1G C1H 98.4(5) . . ?
C2H Ir1G C1H 39.5(3) . . ?
N1G Ir1G C3H 111.1(6) . . ?
O1G Ir1G C3H 107.9(5) . . ?
O2G Ir1G C3H 163.1(5) . . ?
C2H Ir1G C3H 39.2(3) . . ?
C1H Ir1G C3H 65.6(3) . . ?
N1G Ir1G C5H 158.0(6) . . ?
O1G Ir1G C5H 118.5(6) . . ?
O2G Ir1G C5H 99.5(5) . . ?
C2H Ir1G C5H 65.5(3) . . ?
C1H Ir1G C5H 38.9(2) . . ?
C3H Ir1G C5H 64.8(3) . . ?
N1G Ir1G C4H 147.9(6) . . ?
O1G Ir1G C4H 96.0(6) . . ?
O2G Ir1G C4H 131.2(5) . . ?
C2H Ir1G C4H 65.2(3) . . ?
C1H Ir1G C4H 65.0(3) . . ?
C3H Ir1G C4H 38.5(2) . . ?
C5H Ir1G C4H 38.4(2) . . ?
O3G Ir2G N2G 81.7(7) . . ?
O3G Ir2G O4G 84.0(6) . . ?
N2G Ir2G O4G 82.8(7) . . ?
O3G Ir2G C14H 102.2(6) . . ?
N2G Ir2G C14H 153.4(7) . . ?
O4G Ir2G C14H 123.6(6) . . ?
O3G Ir2G C13H 130.3(6) . . ?
N2G Ir2G C13H 147.9(7) . . ?
O4G Ir2G C13H 96.5(6) . . ?
C14H Ir2G C13H 38.4(3) . . ?
O3G Ir2G C15H 105.9(6) . . ?
N2G Ir2G C15H 115.1(7) . . ?
O4G Ir2G C15H 160.3(5) . . ?
C14H Ir2G C15H 38.4(2) . . ?
C13H Ir2G C15H 64.1(3) . . ?
O3G Ir2G C12H 166.2(6) . . ?
N2G Ir2G C12H 110.6(7) . . ?
O4G Ir2G C12H 103.3(6) . . ?
C14H Ir2G C12H 64.0(4) . . ?
C13H Ir2G C12H 38.1(3) . . ?
C15H Ir2G C12H 63.8(3) . . ?
O3G Ir2G C11H 137.9(6) . . ?
N2G Ir2G C11H 95.3(7) . . ?
O4G Ir2G C11H 137.6(6) . . ?
C14H Ir2G C11H 63.9(3) . . ?
C13H Ir2G C11H 63.8(4) . . ?
C15H Ir2G C11H 38.1(2) . . ?
C12H Ir2G C11H 38.0(3) . . ?
C24H Ir3G C23H 43.5(4) . . ?
C24H Ir3G C25H 42.1(3) . . ?
C23H Ir3G C25H 70.7(4) . . ?
C24H Ir3G O5G 114.9(6) . . ?
C23H Ir3G O5G 158.4(6) . . ?
C25H Ir3G O5G 93.5(6) . . ?
C24H Ir3G O6G 163.3(6) . . ?
C23H Ir3G O6G 120.2(6) . . ?
C25H Ir3G O6G 138.6(6) . . ?
O5G Ir3G O6G 81.4(6) . . ?
C24H Ir3G C22H 70.2(5) . . ?
C23H Ir3G C22H 41.2(4) . . ?
C25H Ir3G C22H 67.7(4) . . ?
O5G Ir3G C22H 146.1(6) . . ?
O6G Ir3G C22H 94.3(6) . . ?
C24H Ir3G N3G 97.4(6) . . ?
C23H Ir3G N3G 95.4(6) . . ?
C25H Ir3G N3G 133.6(6) . . ?
O5G Ir3G N3G 84.9(7) . . ?
O6G Ir3G N3G 87.1(7) . . ?
C22H Ir3G N3G 128.6(6) . . ?
C24H Ir3G C21H 68.8(4) . . ?
C23H Ir3G C21H 68.3(4) . . ?
C25H Ir3G C21H 39.5(3) . . ?
O5G Ir3G C21H 109.0(6) . . ?
O6G Ir3G C21H 103.5(6) . . ?
C22H Ir3G C21H 39.2(3) . . ?
N3G Ir3G C21H 163.4(6) . . ?
O7G Ir4G O8G 82.8(6) . . ?
O7G Ir4G N4G 81.8(7) . . ?
O8G Ir4G N4G 82.1(6) . . ?
O7G Ir4G C34H 121.9(6) . . ?
O8G Ir4G C34H 155.3(6) . . ?
N4G Ir4G C34H 99.9(7) . . ?
O7G Ir4G C35H 96.2(5) . . ?
O8G Ir4G C35H 149.8(5) . . ?
N4G Ir4G C35H 127.8(6) . . ?
C34H Ir4G C35H 38.5(3) . . ?
O7G Ir4G C33H 159.6(5) . . ?
O8G Ir4G C33H 116.9(6) . . ?
N4G Ir4G C33H 104.8(7) . . ?
C34H Ir4G C33H 38.6(3) . . ?
C35H Ir4G C33H 64.3(4) . . ?
O7G Ir4G C31H 105.0(5) . . ?
O8G Ir4G C31H 112.8(5) . . ?
N4G Ir4G C31H 164.0(7) . . ?
C34H Ir4G C31H 64.2(4) . . ?
C35H Ir4G C31H 38.2(3) . . ?
C33H Ir4G C31H 64.0(4) . . ?
O7G Ir4G C32H 140.1(6) . . ?
O8G Ir4G C32H 97.8(6) . . ?
N4G Ir4G C32H 138.0(7) . . ?
C34H Ir4G C32H 64.2(4) . . ?
C35H Ir4G C32H 64.0(3) . . ?
C33H Ir4G C32H 38.3(3) . . ?
C31H Ir4G C32H 38.0(3) . . ?
C4G S1G C1G 91.5(11) . . ?
C5G C1G C2G 128(2) . . ?
C5G C1G S1G 123(2) . . ?
C2G C1G S1G 109.5(18) . . ?
C3G C2G C1G 114(2) . . ?
C2G C3G C4G 112(2) . . ?
C12G C4G C3G 133(3) . . ?
C12G C4G S1G 114.2(18) . . ?
C3G C4G S1G 112.2(18) . . ?
C6G C5G C1G 170(3) . . ?
C5G C6G C9G 168(3) . . ?
C11G N1G C7G 117.2(18) . . ?
C11G N1G Ir1G 120.5(14) . . ?
C7G N1G Ir1G 121.1(14) . . ?
C8G C7G N1G 119(2) . . ?
C7G C8G C9G 125(2) . . ?
C6G C9G C8G 124(2) . . ?
C6G C9G C10G 121(2) . . ?
C8G C9G C10G 114(2) . . ?
C11G C10G C9G 121(2) . . ?
C10G C11G N1G 123(2) . . ?
C13G C12G C4G 172(3) . . ?
C12G C13G C16G 174(3) . . ?
C18G N2G C14G 119.3(19) . . ?
C18G N2G Ir2G 121.9(15) . . ?
C14G N2G Ir2G 118.4(16) . . ?
C15G C14G N2G 119(3) . . ?
C14G C15G C16G 123(2) . . ?
C17G C16G C13G 122(3) . . ?
C17G C16G C15G 114(2) . . ?
C13G C16G C15G 123(3) . . ?
C18G C17G C16G 121(3) . . ?
C17G C18G N2G 123(2) . . ?
C22G S2G C19G 90.5(9) . . ?
C20G C19G C23G 129(2) . . ?
C20G C19G S2G 109.6(14) . . ?
C23G C19G S2G 121.1(16) . . ?
C19G C20G C21G 119.3(19) . . ?
C22G C21G C20G 106.3(18) . . ?
C21G C22G C30G 126.4(18) . . ?
C21G C22G S2G 114.3(14) . . ?
C30G C22G S2G 119.2(15) . . ?
C24G C23G C19G 178(2) . . ?
C23G C24G C27G 174(2) . . ?
C29G N3G C25G 122.8(18) . . ?
C29G N3G Ir3G 118.0(13) . . ?
C25G N3G Ir3G 118.3(16) . . ?
N3G C25G C26G 116(2) . . ?
C25G C26G C27G 125(2) . . ?
C24G C27G C26G 122.5(19) . . ?
C24G C27G C28G 119(2) . . ?
C26G C27G C28G 117(2) . . ?
C29G C28G C27G 115(2) . . ?
N3G C29G C28G 123(2) . . ?
C31G C30G C22G 172(3) . . ?
C30G C31G C34G 178(3) . . ?
C36G N4G C32G 121.3(19) . . ?
C36G N4G Ir4G 118.7(13) . . ?
C32G N4G Ir4G 120.0(14) . . ?
N4G C32G C33G 115.7(19) . . ?
C34G C33G C32G 124(2) . . ?
C33G C34G C31G 124(2) . . ?
C33G C34G C35G 117.1(19) . . ?
C31G C34G C35G 118.7(18) . . ?
C36G C35G C34G 119.8(17) . . ?
N4G C36G C35G 122.2(18) . . ?
C72G O1G Ir1G 126.1(12) . . ?
C56G O2G Ir1G 128.1(14) . . ?
C63G O7G Ir4G 129.7(13) . . ?
C65G O8G Ir4G 126.7(11) . . ?
C46G C37G C38G 123(2) . . ?
C46G C37G C54G 118.8(19) . . ?
C38G C37G C54G 118(2) . . ?
O4G C38G C37G 129(2) . . ?
O4G C38G C39G 118.3(19) . . ?
C37G C38G C39G 112.4(18) . . ?
C44G C39G C38G 127.3(18) . . ?
C44G C39G C40G 116(2) . . ?
C38G C39G C40G 116.1(19) . . ?
C41G C40G C39G 116(2) . . ?
C42G C41G C40G 130(3) . . ?
C41G C42G C43G 115(2) . . ?
C44G C43G C42G 115(2) . . ?
C39G C44G C43G 126(2) . . ?
C39G C44G C45G 120(2) . . ?
C43G C44G C45G 114(2) . . ?
O5G C45G C46G 128(2) . . ?
O5G C45G C44G 117(2) . . ?
C46G C45G C44G 115(2) . . ?
C45G C46G C37G 122(2) . . ?
C45G C46G C47G 119(2) . . ?
C37G C46G C47G 118.3(19) . . ?
O6G C47G C48G 116(2) . . ?
O6G C47G C46G 122(2) . . ?
C48G C47G C46G 122(2) . . ?
C47G C48G C53G 124(2) . . ?
C47G C48G C49G 126(3) . . ?
C53G C48G C49G 111(2) . . ?
C50G C49G C48G 123(3) . . ?
C51G C50G C49G 121(3) . . ?
C52G C51G C50G 114(3) . . ?
C51G C52G C53G 131(3) . . ?
C52G C53G C48G 120(3) . . ?
C52G C53G C54G 122(2) . . ?
C48G C53G C54G 119(2) . . ?
O3G C54G C53G 117.6(19) . . ?
O3G C54G C37G 124.0(19) . . ?
C53G C54G C37G 117(2) . . ?
C54G O3G Ir2G 132.6(14) . . ?
C38G O4G Ir2G 130.6(14) . . ?
C45G O5G Ir3G 124.7(15) . . ?
C47G O6G Ir3G 122.8(15) . . ?
C56G C55G C72G 124(2) . . ?
C56G C55G C64G 122(2) . . ?
C72G C55G C64G 113(2) . . ?
O2G C56G C55G 130(2) . . ?
O2G C56G C57G 111(2) . . ?
C55G C56G C57G 119(2) . . ?
C58G C57G C62G 121.7(19) . . ?
C58G C57G C56G 120(2) . . ?
C62G C57G C56G 118.5(18) . . ?
C57G C58G C59G 118(3) . . ?
C60G C59G C58G 128(3) . . ?
C59G C60G C61G 111(3) . . ?
C62G C61G C60G 124(3) . . ?
C57G C62G C61G 116.4(19) . . ?
C57G C62G C63G 121.8(18) . . ?
C61G C62G C63G 122(2) . . ?
O7G C63G C64G 127(2) . . ?
O7G C63G C62G 112.9(18) . . ?
C64G C63G C62G 120(2) . . ?
C63G C64G C65G 121(2) . . ?
C63G C64G C55G 118(2) . . ?
C65G C64G C55G 120.8(19) . . ?
O8G C65G C64G 123.8(18) . . ?
O8G C65G C66G 115.1(15) . . ?
C64G C65G C66G 120.6(19) . . ?
C67G C66G C71G 120.0 . . ?
C67G C66G C65G 119.2(12) . . ?
C71G C66G C65G 120.7(12) . . ?
C66G C67G C68G 120.0 . . ?
C67G C68G C69G 120.0 . . ?
C70G C69G C68G 120.0 . . ?
C69G C70G C71G 120.0 . . ?
C70G C71G C66G 120.0 . . ?
C70G C71G C72G 122.6(11) . . ?
C66G C71G C72G 117.4(11) . . ?
O1G C72G C55G 123(2) . . ?
O1G C72G C71G 109.6(14) . . ?
C55G C72G C71G 126.8(19) . . ?
C5H C1H C2H 108.0 . . ?
C5H C1H C6H 128.3(12) . . ?
C2H C1H C6H 123.4(12) . . ?
C5H C1H Ir1G 72.1(6) . . ?
C2H C1H Ir1G 69.9(6) . . ?
C6H C1H Ir1G 127.8(16) . . ?
C3H C2H C1H 108.0 . . ?
C3H C2H C7H 127.6(13) . . ?
C1H C2H C7H 124.2(13) . . ?
C3H C2H Ir1G 71.8(6) . . ?
C1H C2H Ir1G 70.6(5) . . ?
C7H C2H Ir1G 127.1(16) . . ?
C4H C3H C2H 108.0 . . ?
C4H C3H C8H 122.6(13) . . ?
C2H C3H C8H 129.3(13) . . ?
C4H C3H Ir1G 71.9(6) . . ?
C2H C3H Ir1G 69.0(6) . . ?
C8H C3H Ir1G 125.7(15) . . ?
C3H C4H C5H 108.0 . . ?
C3H C4H C9H 129.6(13) . . ?
C5H C4H C9H 122.1(13) . . ?
C3H C4H Ir1G 69.5(6) . . ?
C5H C4H Ir1G 70.2(5) . . ?
C9H C4H Ir1G 121.2(14) . . ?
C1H C5H C4H 108.0 . . ?
C1H C5H C10H 128.6(11) . . ?
C4H C5H C10H 123.4(11) . . ?
C1H C5H Ir1G 68.9(6) . . ?
C4H C5H Ir1G 71.4(6) . . ?
C10H C5H Ir1G 126.0(12) . . ?
C15H C11H C12H 108.0 . . ?
C15H C11H C16H 126.6(14) . . ?
C12H C11H C16H 125.1(14) . . ?
C15H C11H Ir2G 70.3(7) . . ?
C12H C11H Ir2G 71.0(6) . . ?
C16H C11H Ir2G 119.8(16) . . ?
C13H C12H C11H 108.0 . . ?
C13H C12H C17H 125.7(14) . . ?
C11H C12H C17H 126.1(14) . . ?
C13H C12H Ir2G 70.3(7) . . ?
C11H C12H Ir2G 71.1(6) . . ?
C17H C12H Ir2G 128.8(17) . . ?
C12H C13H C14H 108.0 . . ?
C12H C13H C18H 125.6(14) . . ?
C14H C13H C18H 126.3(14) . . ?
C12H C13H Ir2G 71.6(7) . . ?
C14H C13H Ir2G 70.4(6) . . ?
C18H C13H Ir2G 121.3(18) . . ?
C13H C14H C15H 108.0 . . ?
C13H C14H C19H 127.2(14) . . ?
C15H C14H C19H 124.3(14) . . ?
C13H C14H Ir2G 71.2(6) . . ?
C15H C14H Ir2G 71.3(7) . . ?
C19H C14H Ir2G 117.1(17) . . ?
C11H C15H C14H 108.0 . . ?
C11H C15H C20H 123.7(15) . . ?
C14H C15H C20H 127.2(16) . . ?
C11H C15H Ir2G 71.6(7) . . ?
C14H C15H Ir2G 70.4(7) . . ?
C20H C15H Ir2G 114(2) . . ?
C22H C21H C25H 108.0 . . ?
C22H C21H C26H 123.4(12) . . ?
C25H C21H C26H 126.9(12) . . ?
C22H C21H Ir3G 68.0(7) . . ?
C25H C21H Ir3G 66.1(6) . . ?
C26H C21H Ir3G 120.0(14) . . ?
C23H C22H C21H 108.0 . . ?
C23H C22H C27H 125.3(12) . . ?
C21H C22H C27H 126.4(12) . . ?
C23H C22H Ir3G 63.5(6) . . ?
C21H C22H Ir3G 72.9(6) . . ?
C27H C22H Ir3G 124.5(16) . . ?
C22H C23H C24H 108.0 . . ?
C22H C23H C28H 127.3(13) . . ?
C24H C23H C28H 122.3(13) . . ?
C22H C23H Ir3G 75.3(6) . . ?
C24H C23H Ir3G 67.1(7) . . ?
C28H C23H Ir3G 136.5(18) . . ?
C23H C24H C25H 108.0 . . ?
C23H C24H C29H 128.2(13) . . ?
C25H C24H C29H 119.7(11) . . ?
C23H C24H Ir3G 69.4(7) . . ?
C25H C24H Ir3G 74.3(7) . . ?
C29H C24H Ir3G 140.4(16) . . ?
C24H C25H C21H 108.0 . . ?
C24H C25H C30H 127.7(11) . . ?
C21H C25H C30H 124.2(11) . . ?
C24H C25H Ir3G 63.7(6) . . ?
C21H C25H Ir3G 74.4(6) . . ?
C30H C25H Ir3G 126.5(15) . . ?
C35H C31H C32H 108.0 . . ?
C35H C31H C36H 126.5(14) . . ?
C32H C31H C36H 125.0(15) . . ?
C35H C31H Ir4G 70.1(7) . . ?
C32H C31H Ir4G 70.8(8) . . ?
C36H C31H Ir4G 118(3) . . ?
C31H C32H C33H 108.0 . . ?
C31H C32H C37H 124.9(15) . . ?
C33H C32H C37H 126.0(15) . . ?
C31H C32H Ir4G 71.1(7) . . ?
C33H C32H Ir4G 70.0(8) . . ?
C37H C32H Ir4G 115(2) . . ?
C34H C33H C32H 108.0 . . ?
C34H C33H C38H 122.7(13) . . ?
C32H C33H C38H 129.3(13) . . ?
C34H C33H Ir4G 70.3(8) . . ?
C32H C33H Ir4G 71.8(7) . . ?
C38H C33H Ir4G 126.1(17) . . ?
C33H C34H C35H 108.0 . . ?
C33H C34H C39H 128.2(13) . . ?
C35H C34H C39H 123.7(13) . . ?
C33H C34H Ir4G 71.1(8) . . ?
C35H C34H Ir4G 71.4(7) . . ?
C39H C34H Ir4G 125.9(18) . . ?
C31H C35H C34H 108.0 . . ?
C31H C35H C40H 125.3(13) . . ?
C34H C35H C40H 126.7(13) . . ?
C31H C35H Ir4G 71.7(7) . . ?
C34H C35H Ir4G 70.1(8) . . ?
C40H C35H Ir4G 124.8(17) . . ?
O2I Ir1I O1I 84.1(7) . . ?
O2I Ir1I C3J 107.2(6) . . ?
O1I Ir1I C3J 164.7(6) . . ?
O2I Ir1I C4J 96.7(6) . . ?
O1I Ir1I C4J 131.3(5) . . ?
C3J Ir1I C4J 38.9(2) . . ?
O2I Ir1I C2J 143.5(6) . . ?
O1I Ir1I C2J 132.1(7) . . ?
C3J Ir1I C2J 38.8(2) . . ?
C4J Ir1I C2J 65.0(3) . . ?
O2I Ir1I N1I 84.1(7) . . ?
O1I Ir1I N1I 82.0(7) . . ?
C3J Ir1I N1I 108.9(6) . . ?
C4J Ir1I N1I 146.6(6) . . ?
C2J Ir1I N1I 94.9(6) . . ?
O2I Ir1I C5J 121.0(6) . . ?
O1I Ir1I C5J 100.6(5) . . ?
C3J Ir1I C5J 64.9(3) . . ?
C4J Ir1I C5J 38.7(2) . . ?
C2J Ir1I C5J 64.7(3) . . ?
N1I Ir1I C5J 154.9(7) . . ?
O2I Ir1I C1J 159.3(6) . . ?
O1I Ir1I C1J 101.0(6) . . ?
C3J Ir1I C1J 64.8(3) . . ?
C4J Ir1I C1J 64.7(3) . . ?
C2J Ir1I C1J 38.6(2) . . ?
N1I Ir1I C1J 116.4(6) . . ?
C5J Ir1I C1J 38.5(3) . . ?
O4I Ir2I C14J 145.9(6) . . ?
O4I Ir2I O3I 85.5(6) . . ?
C14J Ir2I O3I 94.3(5) . . ?
O4I Ir2I C15J 157.8(6) . . ?
C14J Ir2I C15J 39.7(3) . . ?
O3I Ir2I C15J 116.7(6) . . ?
O4I Ir2I N2I 80.0(6) . . ?
C14J Ir2I N2I 134.0(6) . . ?
O3I Ir2I N2I 83.8(7) . . ?
C15J Ir2I N2I 101.2(6) . . ?
O4I Ir2I C13J 108.7(6) . . ?
C14J Ir2I C13J 39.5(3) . . ?
O3I Ir2I C13J 108.9(6) . . ?
C15J Ir2I C13J 66.0(3) . . ?
N2I Ir2I C13J 164.8(7) . . ?
O4I Ir2I C11J 118.8(6) . . ?
C14J Ir2I C11J 65.8(3) . . ?
O3I Ir2I C11J 155.7(5) . . ?
C15J Ir2I C11J 39.1(3) . . ?
N2I Ir2I C11J 99.9(6) . . ?
C13J Ir2I C11J 65.1(3) . . ?
O4I Ir2I C12J 96.8(6) . . ?
C14J Ir2I C12J 65.5(3) . . ?
O3I Ir2I C12J 146.4(5) . . ?
C15J Ir2I C12J 65.2(3) . . ?
N2I Ir2I C12J 129.7(6) . . ?
C13J Ir2I C12J 38.7(2) . . ?
C11J Ir2I C12J 38.4(3) . . ?
O5I Ir3I O6I 81.6(5) . . ?
O5I Ir3I C22J 144.4(5) . . ?
O6I Ir3I C22J 95.9(5) . . ?
O5I Ir3I N3I 83.4(6) . . ?
O6I Ir3I N3I 83.3(6) . . ?
C22J Ir3I N3I 131.8(6) . . ?
O5I Ir3I C23J 155.7(5) . . ?
O6I Ir3I C23J 122.3(5) . . ?
C22J Ir3I C23J 39.4(3) . . ?
N3I Ir3I C23J 102.2(6) . . ?
O5I Ir3I C21J 107.0(5) . . ?
O6I Ir3I C21J 105.5(5) . . ?
C22J Ir3I C21J 39.2(2) . . ?
N3I Ir3I C21J 167.0(5) . . ?
C23J Ir3I C21J 65.2(3) . . ?
O5I Ir3I C24J 117.4(5) . . ?
O6I Ir3I C24J 159.7(5) . . ?
C22J Ir3I C24J 64.8(3) . . ?
N3I Ir3I C24J 104.7(5) . . ?
C23J Ir3I C24J 38.4(2) . . ?
C21J Ir3I C24J 63.9(3) . . ?
O5I Ir3I C25J 95.3(5) . . ?
O6I Ir3I C25J 140.8(5) . . ?
C22J Ir3I C25J 64.6(3) . . ?
N3I Ir3I C25J 135.4(5) . . ?
C23J Ir3I C25J 64.1(3) . . ?
C21J Ir3I C25J 38.1(2) . . ?
C24J Ir3I C25J 37.6(2) . . ?
O8I Ir4I O7I 82.7(7) . . ?
O8I Ir4I C32J 145.0(8) . . ?
O7I Ir4I C32J 94.3(8) . . ?
O8I Ir4I C33J 157.4(8) . . ?
O7I Ir4I C33J 119.7(8) . . ?
C32J Ir4I C33J 39.5(4) . . ?
O8I Ir4I N4I 84.7(8) . . ?
O7I Ir4I N4I 83.2(6) . . ?
C32J Ir4I N4I 129.8(9) . . ?
C33J Ir4I N4I 99.9(7) . . ?
O8I Ir4I C31J 107.6(8) . . ?
O7I Ir4I C31J 104.8(7) . . ?
C32J Ir4I C31J 39.4(4) . . ?
C33J Ir4I C31J 66.1(5) . . ?
N4I Ir4I C31J 165.9(7) . . ?
O8I Ir4I C34J 118.1(8) . . ?
O7I Ir4I C34J 158.6(8) . . ?
C32J Ir4I C34J 66.0(4) . . ?
C33J Ir4I C34J 39.3(3) . . ?
N4I Ir4I C34J 102.6(7) . . ?
C31J Ir4I C34J 65.8(4) . . ?
O8I Ir4I C35J 95.2(7) . . ?
O7I Ir4I C35J 141.5(7) . . ?
C32J Ir4I C35J 65.9(5) . . ?
C33J Ir4I C35J 65.9(4) . . ?
N4I Ir4I C35J 135.0(8) . . ?
C31J Ir4I C35J 39.2(4) . . ?
C34J Ir4I C35J 39.1(3) . . ?
C4I S1I C1I 90.1(10) . . ?
C2I C1I C5I 129(2) . . ?
C2I C1I S1I 108.3(16) . . ?
C5I C1I S1I 122.3(19) . . ?
C3I C2I C1I 113(2) . . ?
C4I C3I C2I 114(2) . . ?
C3I C4I C12I 129(2) . . ?
C3I C4I S1I 113.9(16) . . ?
C12I C4I S1I 116.2(17) . . ?
C6I C5I C1I 174(3) . . ?
C5I C6I C9I 177(3) . . ?
C11I N1I C7I 122(2) . . ?
C11I N1I Ir1I 115.7(16) . . ?
C7I N1I Ir1I 120.3(16) . . ?
C8I C7I N1I 122(3) . . ?
C7I C8I C9I 120(2) . . ?
C6I C9I C10I 122(3) . . ?
C6I C9I C8I 123(2) . . ?
C10I C9I C8I 115(2) . . ?
C9I C10I C11I 125(3) . . ?
N1I C11I C10I 114(2) . . ?
C13I C12I C4I 171(3) . . ?
C12I C13I C16I 169(3) . . ?
C14I N2I C18I 117.2(18) . . ?
C14I N2I Ir2I 123.1(14) . . ?
C18I N2I Ir2I 119.5(15) . . ?
C15I C14I N2I 122(2) . . ?
C14I C15I C16I 119(2) . . ?
C17I C16I C15I 120(2) . . ?
C17I C16I C13I 122(2) . . ?
C15I C16I C13I 118(2) . . ?
C16I C17I C18I 120(2) . . ?
N2I C18I C17I 121(2) . . ?
C19I S2I C22I 90.2(10) . . ?
C20I C19I C23I 126.5(18) . . ?
C20I C19I S2I 109.4(15) . . ?
C23I C19I S2I 124.1(14) . . ?
C21I C20I C19I 116(2) . . ?
C20I C21I C22I 113(2) . . ?
C21I C22I C30I 127(2) . . ?
C21I C22I S2I 110.7(15) . . ?
C30I C22I S2I 121.6(17) . . ?
C24I C23I C19I 170(2) . . ?
C23I C24I C27I 167(2) . . ?
C25I N3I C29I 119.9(19) . . ?
C25I N3I Ir3I 120.4(13) . . ?
C29I N3I Ir3I 119.5(16) . . ?
N3I C25I C26I 121.7(19) . . ?
C27I C26I C25I 120(2) . . ?
C26I C27I C28I 115.9(19) . . ?
C26I C27I C24I 121(2) . . ?
C28I C27I C24I 122.8(19) . . ?
C29I C28I C27I 122(2) . . ?
N3I C29I C28I 119(2) . . ?
C31I C30I C22I 173(2) . . ?
C30I C31I C34I 175(3) . . ?
C32I N4I C36I 121(2) . . ?
C32I N4I Ir4I 122(2) . . ?
C36I N4I Ir4I 117.0(16) . . ?
N4I C32I C33I 123(3) . . ?
C34I C33I C32I 119(3) . . ?
C31I C34I C33I 121(2) . . ?
C31I C34I C35I 117(3) . . ?
C33I C34I C35I 121(2) . . ?
C34I C35I C36I 113(3) . . ?
N4I C36I C35I 122(2) . . ?
C72I O1I Ir1I 129.2(19) . . ?
C56I O2I Ir1I 130.9(16) . . ?
C63I O7I Ir4I 131.5(18) . . ?
C65I O8I Ir4I 130(2) . . ?
C46I C37I C54I 121(2) . . ?
C46I C37I C38I 120.8(19) . . ?
C54I C37I C38I 118(2) . . ?
O4I C38I C37I 128(2) . . ?
O4I C38I C39I 111(2) . . ?
C37I C38I C39I 121(2) . . ?
C40I C39I C44I 114.9(18) . . ?
C40I C39I C38I 125(2) . . ?
C44I C39I C38I 120(2) . . ?
C39I C40I C41I 126(2) . . ?
C40I C41I C42I 119(2) . . ?
C41I C42I C43I 118(2) . . ?
C42I C43I C44I 115.7(19) . . ?
C39I C44I C43I 125.8(19) . . ?
C39I C44I C45I 119.0(17) . . ?
C43I C44I C45I 115.1(17) . . ?
O5I C45I C46I 128(2) . . ?
O5I C45I C44I 114.4(16) . . ?
C46I C45I C44I 117.3(19) . . ?
C47I C46I C37I 122.5(18) . . ?
C47I C46I C45I 117(2) . . ?
C37I C46I C45I 120(2) . . ?
O6I C47I C46I 127.0(18) . . ?
O6I C47I C48I 115(2) . . ?
C46I C47I C48I 117.8(19) . . ?
C49I C48I C53I 120.6(18) . . ?
C49I C48I C47I 118.8(19) . . ?
C53I C48I C47I 121(2) . . ?
C48I C49I C50I 125.2(19) . . ?
C49I C50I C51I 113(2) . . ?
C52I C51I C50I 121(2) . . ?
C51I C52I C53I 121(2) . . ?
C48I C53I C52I 119(2) . . ?
C48I C53I C54I 121.2(18) . . ?
C52I C53I C54I 119.7(19) . . ?
O3I C54I C37I 131(2) . . ?
O3I C54I C53I 112.3(17) . . ?
C37I C54I C53I 117(2) . . ?
C54I O3I Ir2I 126.6(15) . . ?
C38I O4I Ir2I 128.3(14) . . ?
C45I O5I Ir3I 121.8(12) . . ?
C47I O6I Ir3I 122.5(14) . . ?
C56I C55I C72I 123.8(19) . . ?
C56I C55I C64I 117(2) . . ?
C72I C55I C64I 119(2) . . ?
C55I C56I O2I 124(2) . . ?
C55I C56I C57I 125(2) . . ?
O2I C56I C57I 111(2) . . ?
C58I C57I C62I 122(3) . . ?
C58I C57I C56I 122(2) . . ?
C62I C57I C56I 116(3) . . ?
C57I C58I C59I 127(3) . . ?
C58I C59I C60I 110(3) . . ?
C61I C60I C59I 124(3) . . ?
C60I C61I C62I 125(3) . . ?
C63I C62I C61I 125(3) . . ?
C63I C62I C57I 122(3) . . ?
C61I C62I C57I 112(3) . . ?
O7I C63I C62I 115(2) . . ?
O7I C63I C64I 122(2) . . ?
C62I C63I C64I 123(2) . . ?
C65I C64I C63I 126(2) . . ?
C65I C64I C55I 117(2) . . ?
C63I C64I C55I 117(2) . . ?
O8I C65I C64I 121(3) . . ?
O8I C65I C66I 114(3) . . ?
C64I C65I C66I 125(3) . . ?
C67I C66I C71I 123(3) . . ?
C67I C66I C65I 122(3) . . ?
C71I C66I C65I 115(3) . . ?
C66I C67I C68I 119(2) . . ?
C69I C68I C67I 118(3) . . ?
C70I C69I C68I 124(4) . . ?
C69I C70I C71I 121(3) . . ?
C66I C71I C72I 125(3) . . ?
C66I C71I C70I 115(3) . . ?
C72I C71I C70I 120(2) . . ?
O1I C72I C55I 127(2) . . ?
O1I C72I C71I 115(2) . . ?
C55I C72I C71I 118.1(18) . . ?
C5J C1J C2J 108.0 . . ?
C5J C1J C6J 127.1(13) . . ?
C2J C1J C6J 124.9(13) . . ?
C5J C1J Ir1I 70.6(5) . . ?
C2J C1J Ir1I 70.1(6) . . ?
C6J C1J Ir1I 125.9(13) . . ?
C3J C2J C1J 108.0 . . ?
C3J C2J C7J 124.8(13) . . ?
C1J C2J C7J 126.9(13) . . ?
C3J C2J Ir1I 70.0(6) . . ?
C1J C2J Ir1I 71.3(6) . . ?
C7J C2J Ir1I 129.1(14) . . ?
C2J C3J C4J 108.0 . . ?
C2J C3J C8J 130.5(12) . . ?
C4J C3J C8J 121.4(11) . . ?
C2J C3J Ir1I 71.2(6) . . ?
C4J C3J Ir1I 70.8(5) . . ?
C8J C3J Ir1I 126.8(14) . . ?
C5J C4J C3J 108.0 . . ?
C5J C4J C9J 125.3(13) . . ?
C3J C4J C9J 126.5(13) . . ?
C5J C4J Ir1I 71.4(6) . . ?
C3J C4J Ir1I 70.3(6) . . ?
C9J C4J Ir1I 128.1(12) . . ?
C4J C5J C1J 108.0 . . ?
C4J C5J C10J 128.4(13) . . ?
C1J C5J C10J 123.6(13) . . ?
C4J C5J Ir1I 69.9(6) . . ?
C1J C5J Ir1I 71.0(5) . . ?
C10J C5J Ir1I 124.6(14) . . ?
C12J C11J C15J 108.0 . . ?
C12J C11J C16J 123.8(12) . . ?
C15J C11J C16J 128.2(12) . . ?
C12J C11J Ir2I 71.4(6) . . ?
C15J C11J Ir2I 68.5(6) . . ?
C16J C11J Ir2I 126.4(14) . . ?
C11J C12J C13J 108.0 . . ?
C11J C12J C17J 126.3(10) . . ?
C13J C12J C17J 125.5(10) . . ?
C11J C12J Ir2I 70.2(6) . . ?
C13J C12J Ir2I 69.1(6) . . ?
C17J C12J Ir2I 123.0(13) . . ?
C14J C13J C12J 108.0 . . ?
C14J C13J C18J 125.5(11) . . ?
C12J C13J C18J 125.7(12) . . ?
C14J C13J Ir2I 68.6(6) . . ?
C12J C13J Ir2I 72.3(6) . . ?
C18J C13J Ir2I 132.6(17) . . ?
C15J C14J C13J 108.0 . . ?
C15J C14J C19J 123.0(12) . . ?
C13J C14J C19J 128.9(12) . . ?
C15J C14J Ir2I 70.7(6) . . ?
C13J C14J Ir2I 71.9(6) . . ?
C19J C14J Ir2I 125.1(16) . . ?
C14J C15J C11J 108.0 . . ?
C14J C15J C20J 125.9(13) . . ?
C11J C15J C20J 125.8(13) . . ?
C14J C15J Ir2I 69.5(6) . . ?
C11J C15J Ir2I 72.5(6) . . ?
C20J C15J Ir2I 128.7(16) . . ?
C22J C21J C25J 108.0 . . ?
C22J C21J C26J 126.1(11) . . ?
C25J C21J C26J 125.9(11) . . ?
C22J C21J Ir3I 68.4(6) . . ?
C25J C21J Ir3I 73.4(5) . . ?
C26J C21J Ir3I 125.1(11) . . ?
C23J C22J C21J 108.0 . . ?
C23J C22J C27J 124.9(11) . . ?
C21J C22J C27J 127.1(11) . . ?
C23J C22J Ir3I 71.6(5) . . ?
C21J C22J Ir3I 72.4(5) . . ?
C27J C22J Ir3I 123.9(12) . . ?
C22J C23J C24J 108.0 . . ?
C22J C23J C28J 125.6(12) . . ?
C24J C23J C28J 126.3(12) . . ?
C22J C23J Ir3I 69.1(5) . . ?
C24J C23J Ir3I 73.6(5) . . ?
C28J C23J Ir3I 125.1(13) . . ?
C23J C24J C25J 108.0 . . ?
C23J C24J C29J 126.7(13) . . ?
C25J C24J C29J 125.2(13) . . ?
C23J C24J Ir3I 68.1(5) . . ?
C25J C24J Ir3I 71.6(5) . . ?
C29J C24J Ir3I 123.5(14) . . ?
C24J C25J C21J 108.0 . . ?
C24J C25J C30J 125.6(12) . . ?
C21J C25J C30J 125.8(12) . . ?
C24J C25J Ir3I 70.7(5) . . ?
C21J C25J Ir3I 68.5(5) . . ?
C30J C25J Ir3I 119.4(14) . . ?
C32J C31J C35J 108.0 . . ?
C32J C31J C36J 125.4(17) . . ?
C35J C31J C36J 126.4(17) . . ?
C32J C31J Ir4I 69.8(8) . . ?
C35J C31J Ir4I 70.8(8) . . ?
C36J C31J Ir4I 128(3) . . ?
C31J C32J C33J 108.0 . . ?
C31J C32J C37J 129.0(16) . . ?
C33J C32J C37J 122.6(16) . . ?
C31J C32J Ir4I 70.8(8) . . ?
C33J C32J Ir4I 70.4(8) . . ?
C37J C32J Ir4I 119(2) . . ?
C32J C33J C34J 108.0 . . ?
C32J C33J C38J 124.7(15) . . ?
C34J C33J C38J 126.8(15) . . ?
C32J C33J Ir4I 70.1(8) . . ?
C34J C33J Ir4I 70.9(8) . . ?
C38J C33J Ir4I 131(2) . . ?
C33J C34J C35J 108.0 . . ?
C33J C34J C39J 127.8(16) . . ?
C35J C34J C39J 123.8(16) . . ?
C33J C34J Ir4I 69.8(8) . . ?
C35J C34J Ir4I 70.6(8) . . ?
C39J C34J Ir4I 119(2) . . ?
C31J C35J C34J 108.0 . . ?
C31J C35J C40J 125.0(16) . . ?
C34J C35J C40J 126.8(15) . . ?
C31J C35J Ir4I 70.0(8) . . ?
C34J C35J Ir4I 70.2(8) . . ?
C40J C35J Ir4I 122(2) . . ?
O2K Ir1K O1K 85.4(6) . . ?
O2K Ir1K C4L 150.7(6) . . ?
O1K Ir1K C4L 123.9(6) . . ?
O2K Ir1K C3L 111.3(6) . . ?
O1K Ir1K C3L 162.3(6) . . ?
C4L Ir1K C3L 39.4(3) . . ?
O2K Ir1K C5L 147.9(5) . . ?
O1K Ir1K C5L 97.1(6) . . ?
C4L Ir1K C5L 39.2(3) . . ?
C3L Ir1K C5L 65.6(4) . . ?
O2K Ir1K C2L 92.2(6) . . ?
O1K Ir1K C2L 139.0(6) . . ?
C4L Ir1K C2L 65.5(4) . . ?
C3L Ir1K C2L 39.0(3) . . ?
C5L Ir1K C2L 65.0(4) . . ?
O2K Ir1K C1L 109.6(6) . . ?
O1K Ir1K C1L 104.5(6) . . ?
C4L Ir1K C1L 65.3(4) . . ?
C3L Ir1K C1L 65.2(4) . . ?
C5L Ir1K C1L 38.7(3) . . ?
C2L Ir1K C1L 38.6(3) . . ?
O2K Ir1K N1K 84.1(8) . . ?
O1K Ir1K N1K 86.0(7) . . ?
C4L Ir1K N1K 97.9(8) . . ?
C3L Ir1K N1K 101.1(8) . . ?
C5L Ir1K N1K 128.0(8) . . ?
C2L Ir1K N1K 134.6(7) . . ?
C1L Ir1K N1K 163.1(8) . . ?
O3K Ir2K N2K 84.0(6) . . ?
O3K Ir2K O4K 84.2(5) . . ?
N2K Ir2K O4K 84.7(6) . . ?
O3K Ir2K C14L 96.8(5) . . ?
N2K Ir2K C14L 148.8(6) . . ?
O4K Ir2K C14L 126.5(5) . . ?
O3K Ir2K C13L 104.5(5) . . ?
N2K Ir2K C13L 110.8(6) . . ?
O4K Ir2K C13L 162.7(5) . . ?
C14L Ir2K C13L 38.7(2) . . ?
O3K Ir2K C15L 123.3(5) . . ?
N2K Ir2K C15L 152.7(6) . . ?
O4K Ir2K C15L 98.1(5) . . ?
C14L Ir2K C15L 38.5(2) . . ?
C13L Ir2K C15L 64.5(3) . . ?
O3K Ir2K C12L 139.6(5) . . ?
N2K Ir2K C12L 94.9(6) . . ?
O4K Ir2K C12L 136.0(4) . . ?
C14L Ir2K C12L 64.5(3) . . ?
C13L Ir2K C12L 38.5(2) . . ?
C15L Ir2K C12L 64.3(3) . . ?
O3K Ir2K C11L 160.5(5) . . ?
N2K Ir2K C11L 114.5(6) . . ?
O4K Ir2K C11L 102.7(5) . . ?
C14L Ir2K C11L 64.4(3) . . ?
C13L Ir2K C11L 64.4(3) . . ?
C15L Ir2K C11L 38.3(2) . . ?
C12L Ir2K C11L 38.3(2) . . ?
O5K Ir3K C25L 141.2(5) . . ?
O5K Ir3K N3K 83.5(6) . . ?
C25L Ir3K N3K 96.8(6) . . ?
O5K Ir3K O6K 85.1(5) . . ?
C25L Ir3K O6K 133.6(5) . . ?
N3K Ir3K O6K 82.3(6) . . ?
O5K Ir3K C24L 160.9(5) . . ?
C25L Ir3K C24L 39.5(3) . . ?
N3K Ir3K C24L 115.4(6) . . ?
O6K Ir3K C24L 99.3(5) . . ?
O5K Ir3K C21L 105.5(5) . . ?
C25L Ir3K C21L 39.4(3) . . ?
N3K Ir3K C21L 114.4(6) . . ?
O6K Ir3K C21L 160.7(6) . . ?
C24L Ir3K C21L 65.5(4) . . ?
O5K Ir3K C23L 122.7(5) . . ?
C25L Ir3K C23L 65.2(4) . . ?
N3K Ir3K C23L 153.6(6) . . ?
O6K Ir3K C23L 96.2(6) . . ?
C24L Ir3K C23L 38.6(3) . . ?
C21L Ir3K C23L 64.6(4) . . ?
O5K Ir3K C22L 97.6(5) . . ?
C25L Ir3K C22L 65.1(4) . . ?
N3K Ir3K C22L 152.3(6) . . ?
O6K Ir3K C22L 125.4(6) . . ?
C24L Ir3K C22L 64.6(4) . . ?
C21L Ir3K C22L 38.5(3) . . ?
C23L Ir3K C22L 38.1(3) . . ?
O7K Ir4K C34L 158.9(6) . . ?
O7K Ir4K N4K 81.3(7) . . ?
C34L Ir4K N4K 119.8(6) . . ?
O7K Ir4K C35L 144.2(6) . . ?
C34L Ir4K C35L 40.1(3) . . ?
N4K Ir4K C35L 99.1(7) . . ?
O7K Ir4K O8K 82.2(5) . . ?
C34L Ir4K O8K 98.9(6) . . ?
N4K Ir4K O8K 83.0(8) . . ?
C35L Ir4K O8K 133.6(6) . . ?
O7K Ir4K C33L 119.0(6) . . ?
C34L Ir4K C33L 39.9(3) . . ?
N4K Ir4K C33L 159.5(7) . . ?
C35L Ir4K C33L 66.2(4) . . ?
O8K Ir4K C33L 96.8(7) . . ?
O7K Ir4K C31L 108.2(6) . . ?
C34L Ir4K C31L 65.7(3) . . ?
N4K Ir4K C31L 113.4(8) . . ?
C35L Ir4K C31L 38.7(3) . . ?
O8K Ir4K C31L 161.3(6) . . ?
C33L Ir4K C31L 64.6(4) . . ?
O7K Ir4K C32L 97.0(6) . . ?
C34L Ir4K C32L 65.4(4) . . ?
N4K Ir4K C32L 149.3(8) . . ?
C35L Ir4K C32L 64.7(4) . . ?
O8K Ir4K C32L 127.4(7) . . ?
C33L Ir4K C32L 38.4(3) . . ?
C31L Ir4K C32L 37.8(3) . . ?
C4K S1K C1K 92.5(10) . . ?
C5K C1K C2K 125(2) . . ?
C5K C1K S1K 122(2) . . ?
C2K C1K S1K 112.2(14) . . ?
C1K C2K C3K 108(2) . . ?
C4K C3K C2K 117(2) . . ?
C12K C4K C3K 129(2) . . ?
C12K C4K S1K 120.7(18) . . ?
C3K C4K S1K 109.4(16) . . ?
C6K C5K C1K 174(3) . . ?
C5K C6K C9K 177(3) . . ?
C11K N1K C7K 120(2) . . ?
C11K N1K Ir1K 120.2(17) . . ?
C7K N1K Ir1K 117.0(15) . . ?
C8K C7K N1K 116(2) . . ?
C9K C8K C7K 125(2) . . ?
C8K C9K C6K 125(2) . . ?
C8K C9K C10K 119.6(19) . . ?
C6K C9K C10K 115(2) . . ?
C11K C10K C9K 112(2) . . ?
N1K C11K C10K 126(3) . . ?
C13K C12K C4K 177(2) . . ?
C12K C13K C16K 176(3) . . ?
C18K N2K C14K 111.8(19) . . ?
C18K N2K Ir2K 127.6(14) . . ?
C14K N2K Ir2K 120.6(14) . . ?
C15K C14K N2K 121(2) . . ?
C14K C15K C16K 124(2) . . ?
C15K C16K C17K 117.5(19) . . ?
C15K C16K C13K 120.7(19) . . ?
C17K C16K C13K 122(2) . . ?
C18K C17K C16K 119.1(19) . . ?
C17K C18K N2K 126.5(19) . . ?
C22K S2K C19K 92.4(13) . . ?
C23K C19K C20K 127(3) . . ?
C23K C19K S2K 121(2) . . ?
C20K C19K S2K 111.2(19) . . ?
C21K C20K C19K 111(3) . . ?
C20K C21K C22K 115(2) . . ?
C21K C22K C30K 129(2) . . ?
C21K C22K S2K 109.8(18) . . ?
C30K C22K S2K 121(2) . . ?
C24K C23K C19K 174(3) . . ?
C23K C24K C27K 169(3) . . ?
C29K N3K C25K 118(2) . . ?
C29K N3K Ir3K 124.6(15) . . ?
C25K N3K Ir3K 117.0(16) . . ?
N3K C25K C26K 119(2) . . ?
C27K C26K C25K 120(2) . . ?
C24K C27K C28K 123(2) . . ?
C24K C27K C26K 122(2) . . ?
C28K C27K C26K 114.6(19) . . ?
C29K C28K C27K 121(2) . . ?
N3K C29K C28K 127(2) . . ?
C31K C30K C22K 176(3) . . ?
C30K C31K C34K 175(3) . . ?
C32K N4K C36K 116(2) . . ?
C32K N4K Ir4K 124.6(18) . . ?
C36K N4K Ir4K 119.2(19) . . ?
N4K C32K C33K 130(3) . . ?
C32K C33K C34K 115(2) . . ?
C35K C34K C31K 122(2) . . ?
C35K C34K C33K 115(2) . . ?
C31K C34K C33K 123(2) . . ?
C34K C35K C36K 124(2) . . ?
N4K C36K C35K 120(2) . . ?
C56K O1K Ir1K 129.6(14) . . ?
C72K O2K Ir1K 128.6(13) . . ?
C65K O7K Ir4K 129.2(14) . . ?
C63K O8K Ir4K 121.7(13) . . ?
C54K C37K C38K 122.1(16) . . ?
C54K C37K C46K 122.3(16) . . ?
C38K C37K C46K 115.6(15) . . ?
O3K C38K C37K 121.4(16) . . ?
O3K C38K C39K 114.7(16) . . ?
C37K C38K C39K 123.8(17) . . ?
C40K C39K C44K 124.1(19) . . ?
C40K C39K C38K 117.7(19) . . ?
C44K C39K C38K 117.4(17) . . ?
C41K C40K C39K 116(2) . . ?
C40K C41K C42K 118(2) . . ?
C43K C42K C41K 126(2) . . ?
C42K C43K C44K 115(2) . . ?
C43K C44K C39K 118.7(18) . . ?
C43K C44K C45K 119.0(18) . . ?
C39K C44K C45K 121.7(17) . . ?
O6K C45K C44K 113.2(17) . . ?
O6K C45K C46K 128.7(19) . . ?
C44K C45K C46K 118.1(19) . . ?
C47K C46K C45K 120.2(17) . . ?
C47K C46K C37K 117.6(16) . . ?
C45K C46K C37K 122.1(17) . . ?
O5K C47K C46K 127.8(16) . . ?
O5K C47K C48K 110.6(13) . . ?
C46K C47K C48K 121.5(15) . . ?
C53K C48K C49K 121.3(18) . . ?
C53K C48K C47K 119.6(15) . . ?
C49K C48K C47K 119.1(16) . . ?
C50K C49K C48K 118.1(19) . . ?
C49K C50K C51K 123.0(19) . . ?
C52K C51K C50K 115.2(17) . . ?
C51K C52K C53K 121.2(16) . . ?
C48K C53K C52K 121.1(16) . . ?
C48K C53K C54K 122.2(18) . . ?
C52K C53K C54K 116.4(18) . . ?
O4K C54K C37K 129.4(16) . . ?
O4K C54K C53K 114.2(17) . . ?
C37K C54K C53K 116.5(18) . . ?
C38K O3K Ir2K 132.1(11) . . ?
C54K O4K Ir2K 127.5(12) . . ?
C47K O5K Ir3K 126.3(11) . . ?
C45K O6K Ir3K 128.2(13) . . ?
C72K C55K C64K 124.7(19) . . ?
C72K C55K C56K 115(2) . . ?
C64K C55K C56K 120.8(18) . . ?
O1K C56K C55K 128.3(19) . . ?
O1K C56K C57K 114.6(18) . . ?
C55K C56K C57K 116.7(18) . . ?
C62K C57K C58K 119(2) . . ?
C62K C57K C56K 121.5(17) . . ?
C58K C57K C56K 119(2) . . ?
C59K C58K C57K 119(2) . . ?
C60K C59K C58K 123(3) . . ?
C59K C60K C61K 123(2) . . ?
C62K C61K C60K 111(2) . . ?
C57K C62K C61K 124(2) . . ?
C57K C62K C63K 121.5(18) . . ?
C61K C62K C63K 114(2) . . ?
O8K C63K C64K 130.2(19) . . ?
O8K C63K C62K 112.7(18) . . ?
C64K C63K C62K 117(2) . . ?
C65K C64K C63K 122(2) . . ?
C65K C64K C55K 116(2) . . ?
C63K C64K C55K 123(2) . . ?
O7K C65K C64K 122(2) . . ?
O7K C65K C66K 115(2) . . ?
C64K C65K C66K 123(2) . . ?
C71K C66K C67K 119(2) . . ?
C71K C66K C65K 120(2) . . ?
C67K C66K C65K 120(3) . . ?
C66K C67K C68K 121(3) . . ?
C69K C68K C67K 121(2) . . ?
C68K C69K C70K 118(2) . . ?
C71K C70K C69K 118(3) . . ?
C66K C71K C70K 122(2) . . ?
C66K C71K C72K 120.3(19) . . ?
C70K C71K C72K 117(2) . . ?
O2K C72K C55K 130(2) . . ?
O2K C72K C71K 115.4(17) . . ?
C55K C72K C71K 114(2) . . ?
C5L C1L C2L 108.0 . . ?
C5L C1L C6L 124.3(13) . . ?
C2L C1L C6L 127.6(12) . . ?
C5L C1L Ir1K 69.6(7) . . ?
C2L C1L Ir1K 70.2(7) . . ?
C6L C1L Ir1K 128.4(16) . . ?
C3L C2L C1L 108.0 . . ?
C3L C2L C7L 126.3(13) . . ?
C1L C2L C7L 125.6(13) . . ?
C3L C2L Ir1K 69.2(7) . . ?
C1L C2L Ir1K 71.2(7) . . ?
C7L C2L Ir1K 123.1(18) . . ?
C2L C3L C4L 108.0 . . ?
C2L C3L C8L 128.2(14) . . ?
C4L C3L C8L 123.6(14) . . ?
C2L C3L Ir1K 71.8(7) . . ?
C4L C3L Ir1K 70.0(7) . . ?
C8L C3L Ir1K 128(2) . . ?
C5L C4L C3L 108.0 . . ?
C5L C4L C9L 125.3(13) . . ?
C3L C4L C9L 126.6(13) . . ?
C5L C4L Ir1K 71.5(7) . . ?
C3L C4L Ir1K 70.6(7) . . ?
C9L C4L Ir1K 126.5(16) . . ?
C4L C5L C1L 108.0 . . ?
C4L C5L C10L 128.8(12) . . ?
C1L C5L C10L 123.2(12) . . ?
C4L C5L Ir1K 69.3(7) . . ?
C1L C5L Ir1K 71.7(7) . . ?
C10L C5L Ir1K 126.0(18) . . ?
C12L C11L C15L 108.0 . . ?
C12L C11L C16L 125.4(10) . . ?
C15L C11L C16L 126.5(11) . . ?
C12L C11L Ir2K 70.5(6) . . ?
C15L C11L Ir2K 70.5(5) . . ?
C16L C11L Ir2K 122.1(14) . . ?
C11L C12L C13L 108.0 . . ?
C11L C12L C17L 125.9(12) . . ?
C13L C12L C17L 126.1(12) . . ?
C11L C12L Ir2K 71.2(6) . . ?
C13L C12L Ir2K 70.1(6) . . ?
C17L C12L Ir2K 123.3(14) . . ?
C12L C13L C14L 108.0 . . ?
C12L C13L C18L 129.1(12) . . ?
C14L C13L C18L 122.7(12) . . ?
C12L C13L Ir2K 71.4(6) . . ?
C14L C13L Ir2K 70.6(5) . . ?
C18L C13L Ir2K 119.8(16) . . ?
C13L C14L C15L 108.0 . . ?
C13L C14L C19L 125.8(12) . . ?
C15L C14L C19L 125.7(12) . . ?
C13L C14L Ir2K 70.7(6) . . ?
C15L C14L Ir2K 71.3(6) . . ?
C19L C14L Ir2K 129.7(16) . . ?
C14L C15L C11L 108.0 . . ?
C14L C15L C20L 127.3(12) . . ?
C11L C15L C20L 124.6(12) . . ?
C14L C15L Ir2K 70.1(6) . . ?
C11L C15L Ir2K 71.2(6) . . ?
C20L C15L Ir2K 122.0(14) . . ?
C22L C21L C25L 108.0 . . ?
C22L C21L C26L 125.0(14) . . ?
C25L C21L C26L 127.0(14) . . ?
C22L C21L Ir3K 72.7(7) . . ?
C25L C21L Ir3K 68.8(6) . . ?
C26L C21L Ir3K 124.4(15) . . ?
C21L C22L C23L 108.0 . . ?
C21L C22L C27L 126.9(13) . . ?
C23L C22L C27L 124.7(13) . . ?
C21L C22L Ir3K 68.8(7) . . ?
C23L C22L Ir3K 70.7(6) . . ?
C27L C22L Ir3K 120.6(15) . . ?
C22L C23L C24L 108.0 . . ?
C22L C23L C28L 127.2(13) . . ?
C24L C23L C28L 124.4(14) . . ?
C22L C23L Ir3K 71.2(6) . . ?
C24L C23L Ir3K 68.6(6) . . ?
C28L C23L Ir3K 120.1(17) . . ?
C23L C24L C25L 108.0 . . ?
C23L C24L C29L 123.7(12) . . ?
C25L C24L C29L 128.3(12) . . ?
C23L C24L Ir3K 72.8(7) . . ?
C25L C24L Ir3K 69.2(7) . . ?
C29L C24L Ir3K 123.9(14) . . ?
C21L C25L C24L 108.0 . . ?
C21L C25L C30L 125.4(13) . . ?
C24L C25L C30L 126.5(13) . . ?
C21L C25L Ir3K 71.8(6) . . ?
C24L C25L Ir3K 71.4(7) . . ?
C30L C25L Ir3K 125.4(17) . . ?
C35L C31L C32L 108.0 . . ?
C35L C31L C36L 129.6(14) . . ?
C32L C31L C36L 121.5(15) . . ?
C35L C31L Ir4K 67.1(6) . . ?
C32L C31L Ir4K 71.6(7) . . ?
C36L C31L Ir4K 118.6(18) . . ?
C33L C32L C31L 108.0 . . ?
C33L C32L C37L 124.2(14) . . ?
C31L C32L C37L 127.5(14) . . ?
C33L C32L Ir4K 67.6(7) . . ?
C31L C32L Ir4K 70.6(6) . . ?
C37L C32L Ir4K 122.4(19) . . ?
C32L C33L C34L 108.0 . . ?
C32L C33L C38L 126.0(12) . . ?
C34L C33L C38L 125.9(12) . . ?
C32L C33L Ir4K 74.0(7) . . ?
C34L C33L Ir4K 67.5(7) . . ?
C38L C33L Ir4K 127(2) . . ?
C35L C34L C33L 108.0 . . ?
C35L C34L C39L 124.9(12) . . ?
C33L C34L C39L 126.2(12) . . ?
C35L C34L Ir4K 71.7(7) . . ?
C33L C34L Ir4K 72.6(7) . . ?
C39L C34L Ir4K 129.7(15) . . ?
C34L C35L C31L 108.0 . . ?
C34L C35L C40L 126.5(13) . . ?
C31L C35L C40L 125.5(13) . . ?
C34L C35L Ir4K 68.2(7) . . ?
C31L C35L Ir4K 74.2(7) . . ?
C40L C35L Ir4K 122.7(17) . . ?
O3T S1T O2T 116.2(12) . . ?
O3T S1T O1T 113.8(14) . . ?
O2T S1T O1T 114.5(11) . . ?
O3T S1T C1T 103.9(10) . . ?
O2T S1T C1T 105.9(10) . . ?
O1T S1T C1T 100.3(9) . . ?
F2T C1T F3T 108.1(14) . . ?
F2T C1T F1T 106.0(14) . . ?
F3T C1T F1T 103.0(13) . . ?
F2T C1T S1T 116.3(12) . . ?
F3T C1T S1T 113.4(12) . . ?
F1T C1T S1T 109.0(11) . . ?
O4T S2T O5T 114.7(17) . . ?
O4T S2T O6T 115.8(15) . . ?
O5T S2T O6T 108.3(11) . . ?
O4T S2T C2T 105.8(15) . . ?
O5T S2T C2T 105.7(11) . . ?
O6T S2T C2T 105.6(10) . . ?
F5T C2T F6T 104.3(18) . . ?
F5T C2T F4T 113(2) . . ?
F6T C2T F4T 100.6(19) . . ?
F5T C2T S2T 119(2) . . ?
F6T C2T S2T 110.5(15) . . ?
F4T C2T S2T 107.7(14) . . ?
O7T S3T O9T 116.8(12) . . ?
O7T S3T O8T 114.1(11) . . ?
O9T S3T O8T 114.4(14) . . ?
O7T S3T C3T 104.8(11) . . ?
O9T S3T C3T 102.0(13) . . ?
O8T S3T C3T 102.3(12) . . ?
F8T C3T F9T 110(2) . . ?
F8T C3T F7T 106(2) . . ?
F9T C3T F7T 103.7(18) . . ?
F8T C3T S3T 113.5(18) . . ?
F9T C3T S3T 110.3(15) . . ?
F7T C3T S3T 112.9(17) . . ?
O10T S4T O11T 115.4(18) . . ?
O10T S4T O12T 112.4(18) . . ?
O11T S4T O12T 115.9(14) . . ?
O10T S4T C4T 100.2(16) . . ?
O11T S4T C4T 107.1(13) . . ?
O12T S4T C4T 103.6(12) . . ?
F12T C4T F10T 116(2) . . ?
F12T C4T F11T 106(2) . . ?
F10T C4T F11T 99(2) . . ?
F12T C4T S4T 117(2) . . ?
F10T C4T S4T 109.3(18) . . ?
F11T C4T S4T 106.8(17) . . ?
O13T S5T O14T 118(2) . . ?
O13T S5T O15T 109.4(14) . . ?
O14T S5T O15T 111.5(13) . . ?
O13T S5T C5T 97.0(18) . . ?
O14T S5T C5T 113.2(19) . . ?
O15T S5T C5T 106.8(15) . . ?
F15T C5T F13T 104(3) . . ?
F15T C5T F14T 109(3) . . ?
F13T C5T F14T 108(3) . . ?
F15T C5T S5T 108(2) . . ?
F13T C5T S5T 115(3) . . ?
F14T C5T S5T 112(3) . . ?
O16T S6T O17T 117.8(14) . . ?
O16T S6T O18T 117(2) . . ?
O17T S6T O18T 114.0(19) . . ?
O16T S6T C6T 104.3(13) . . ?
O17T S6T C6T 101.1(15) . . ?
O18T S6T C6T 97.7(16) . . ?
F18T C6T F17T 117(4) . . ?
F18T C6T F16T 113(3) . . ?
F17T C6T F16T 105(3) . . ?
F18T C6T S6T 105(3) . . ?
F17T C6T S6T 109(2) . . ?
F16T C6T S6T 106(2) . . ?
O21T S7T O19T 114.3(12) . . ?
O21T S7T O20T 114.6(12) . . ?
O19T S7T O20T 115.2(12) . . ?
O21T S7T C7T 104.3(11) . . ?
O19T S7T C7T 104.9(12) . . ?
O20T S7T C7T 101.4(11) . . ?
F19T C7T F20T 111.6(19) . . ?
F19T C7T F21T 97.1(19) . . ?
F20T C7T F21T 103(2) . . ?
F19T C7T S7T 118.6(18) . . ?
F20T C7T S7T 113.0(17) . . ?
F21T C7T S7T 111.2(15) . . ?
O24T S8T O22T 118.9(18) . . ?
O24T S8T O23T 109.2(16) . . ?
O22T S8T O23T 116.9(18) . . ?
O24T S8T C8T 105.0(11) . . ?
O22T S8T C8T 100.6(13) . . ?
O23T S8T C8T 103.8(14) . . ?
F23T C8T F24T 111.7(18) . . ?
F23T C8T F22T 103.0(17) . . ?
F24T C8T F22T 103.6(18) . . ?
F23T C8T S8T 114.3(14) . . ?
F24T C8T S8T 112.0(15) . . ?
F22T C8T S8T 111.2(14) . . ?
O25T S9T O26T 118(2) . . ?
O25T S9T O27T 118(2) . . ?
O26T S9T O27T 104.0(15) . . ?
O25T S9T C9T 107.0(18) . . ?
O26T S9T C9T 105.6(19) . . ?
O27T S9T C9T 102.0(14) . . ?
F26T C9T F27T 101(3) . . ?
F26T C9T F25T 117(3) . . ?
F27T C9T F25T 104(3) . . ?
F26T C9T S9T 118(3) . . ?
F27T C9T S9T 111(2) . . ?
F25T C9T S9T 105(2) . . ?
O30T S10T O29T 113.7(16) . . ?
O30T S10T O28T 114.9(16) . . ?
O29T S10T O28T 116.2(14) . . ?
O30T S10T C10T 101.1(14) . . ?
O29T S10T C10T 104.5(11) . . ?
O28T S10T C10T 104.0(11) . . ?
F29T C10T F30T 109(2) . . ?
F29T C10T F28T 104.9(19) . . ?
F30T C10T F28T 102.8(19) . . ?
F29T C10T S10T 112.8(17) . . ?
F30T C10T S10T 114.6(16) . . ?
F28T C10T S10T 112.2(16) . . ?
O32T S11T O33T 118.0(13) . . ?
O32T S11T O31T 112.6(12) . . ?
O33T S11T O31T 113.4(13) . . ?
O32T S11T C11T 102.2(12) . . ?
O33T S11T C11T 104.8(13) . . ?
O31T S11T C11T 103.7(11) . . ?
F31T C11T F33T 106(2) . . ?
F31T C11T F32T 99(2) . . ?
F33T C11T F32T 98(2) . . ?
F31T C11T S11T 117.4(17) . . ?
F33T C11T S11T 118.7(19) . . ?
F32T C11T S11T 114.7(19) . . ?
O34T S12T O35T 120(3) . . ?
O34T S12T O36T 113(2) . . ?
O35T S12T O36T 99.9(19) . . ?
O34T S12T C12T 112(2) . . ?
O35T S12T C12T 107.1(18) . . ?
O36T S12T C12T 102.5(17) . . ?
F35T C12T F36T 97(3) . . ?
F35T C12T F34T 120(3) . . ?
F36T C12T F34T 105(3) . . ?
F35T C12T S12T 116(3) . . ?
F36T C12T S12T 116(3) . . ?
F34T C12T S12T 103(2) . . ?
O39T S13T O38T 116.6(16) . . ?
O39T S13T O37T 115.0(15) . . ?
O38T S13T O37T 117.0(16) . . ?
O39T S13T C13T 102.3(14) . . ?
O38T S13T C13T 100.6(14) . . ?
O37T S13T C13T 101.1(13) . . ?
F38T C13T F39T 117(2) . . ?
F38T C13T F37T 108(2) . . ?
F39T C13T F37T 100.9(19) . . ?
F38T C13T S13T 112.1(18) . . ?
F39T C13T S13T 109.6(18) . . ?
F37T C13T S13T 108.1(16) . . ?
O42T S14T O41T 114.8(15) . . ?
O42T S14T O40T 117.4(13) . . ?
O41T S14T O40T 114.6(13) . . ?
O42T S14T C14T 102.7(14) . . ?
O41T S14T C14T 100.2(14) . . ?
O40T S14T C14T 103.8(10) . . ?
F41T C14T F42T 110(2) . . ?
F41T C14T F40T 105.5(19) . . ?
F42T C14T F40T 102(2) . . ?
F41T C14T S14T 113.9(18) . . ?
F42T C14T S14T 115.0(17) . . ?
F40T C14T S14T 109.3(16) . . ?
O45T S15T O44T 115.7(15) . . ?
O45T S15T O43T 115.0(14) . . ?
O44T S15T O43T 114.3(15) . . ?
O45T S15T C15T 103.0(13) . . ?
O44T S15T C15T 102.9(12) . . ?
O43T S15T C15T 103.6(13) . . ?
F44T C15T F45T 111(2) . . ?
F44T C15T F43T 106.1(18) . . ?
F45T C15T F43T 104.9(18) . . ?
F44T C15T S15T 112.3(17) . . ?
F45T C15T S15T 113.5(16) . . ?
F43T C15T S15T 108.7(16) . . ?
O47T S16T O48T 114.9(17) . . ?
O47T S16T O46T 118.6(15) . . ?
O48T S16T O46T 118.0(16) . . ?
O47T S16T C16T 103.0(14) . . ?
O48T S16T C16T 98.8(14) . . ?
O46T S16T C16T 97.6(11) . . ?
F47T C16T F48T 116(2) . . ?
F47T C16T F46T 103(2) . . ?
F48T C16T F46T 105(2) . . ?
F47T C16T S16T 111.4(17) . . ?
F48T C16T S16T 110.3(19) . . ?
F46T C16T S16T 111.6(17) . . ?

_refine_diff_density_max         13.934
_refine_diff_density_min         -6.576
_refine_diff_density_rms         0.279



####################################################################### 
# 
# 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_p-1_sqd
_database_code_depnum_ccdc_archive 'CCDC 1509259'
_audit_update_record             
;
2016-10-11 deposited with the CCDC.
2016-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55.25 H43.75 F6 Ir2 N2.50 O13.25 S2'
_chemical_formula_weight         1517.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 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 -0.0030 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0041 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F -0.0052 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1028 0.1208 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.5858 7.8248 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.563(3)
_cell_length_b                   20.963(4)
_cell_length_c                   21.774(4)
_cell_angle_alpha                69.40(3)
_cell_angle_beta                 73.98(3)
_cell_angle_gamma                70.94(3)
_cell_volume                     6180(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2955
_exptl_absorpt_coefficient_mu    4.258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6754
_exptl_absorpt_correction_T_max  0.8481
_exptl_absorpt_process_details   HKL3000

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Supramolecular Crystallography Beamline 2D'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39588
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0823
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.56
_diffrn_reflns_theta_max         26.00
_reflns_number_total             20782
_reflns_number_gt                12618
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'ADSC Quantum software'
_computing_cell_refinement       'DENZO (Z. Otwinowski and W. Minor, 1997)'
_computing_data_reduction        'HKL2000 (Z. Otwinowski and W. Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Materials Studio 5.0'
_computing_publication_material  'Materials Studio 5.0'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1477P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00118(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         20782
_refine_ls_number_parameters     1453
_refine_ls_number_restraints     245
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0703
_refine_ls_wR_factor_ref         0.2182
_refine_ls_wR_factor_gt          0.1933
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_restrained_S_all      0.972
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.87598(3) 0.37782(3) 0.80835(2) 0.05103(18) Uani 1 1 d . . .
Ir2 Ir 0.34431(3) 0.30191(3) 0.94827(2) 0.04981(18) Uani 1 1 d . . .
Ir3 Ir 0.24055(4) 0.95909(3) 0.36239(3) 0.05515(18) Uani 1 1 d . . .
Ir4 Ir 0.31781(4) 0.81506(3) 0.75041(3) 0.05580(19) Uani 1 1 d . . .
O1 O 0.7453(5) 0.4296(4) 0.8440(4) 0.049(2) Uani 1 1 d . . .
O2 O 0.8171(6) 0.2980(5) 0.8236(4) 0.053(2) Uani 1 1 d . . .
O3 O 0.4778(6) 0.2472(5) 0.9172(4) 0.056(2) Uani 1 1 d . . .
O4 O 0.4040(5) 0.3806(4) 0.9356(4) 0.051(2) Uani 1 1 d . . .
O5 O 0.2357(6) 0.7962(5) 0.7012(5) 0.064(2) Uani 1 1 d . . .
O6 O 0.4054(6) 0.8288(5) 0.6588(5) 0.061(2) Uani 1 1 d . . .
O7 O 0.3588(6) 0.9136(5) 0.4035(5) 0.060(2) Uani 1 1 d . . .
O8 O 0.1889(6) 0.8870(5) 0.4447(4) 0.057(2) Uani 1 1 d . . .
C1 C 0.3795(10) 0.8533(7) 0.2955(7) 0.060(4) Uani 1 1 d . . .
H1 H 0.4194 0.8818 0.2894 0.072 Uiso 1 1 calc R . .
C2 C 0.2329(9) 0.8316(7) 0.3318(7) 0.060(4) Uani 1 1 d . . .
H2 H 0.1695 0.8454 0.3509 0.072 Uiso 1 1 calc R . .
C3 C 0.4137(10) 0.7922(7) 0.2763(7) 0.063(4) Uani 1 1 d . . .
H3 H 0.4761 0.7795 0.2545 0.076 Uiso 1 1 calc R . .
C4 C 0.3531(9) 0.7487(7) 0.2898(7) 0.058(3) Uani 1 1 d . . .
C5 C 0.2646(11) 0.7716(7) 0.3141(7) 0.066(4) Uani 1 1 d . . .
H5 H 0.2227 0.7451 0.3191 0.079 Uiso 1 1 calc R . .
C6 C 0.5281(9) 0.4276(7) 0.2477(7) 0.054(3) Uani 1 1 d . . .
C7 C 0.6219(10) 0.4073(8) 0.2272(7) 0.064(4) Uani 1 1 d . . .
H7 H 0.6580 0.4402 0.2150 0.076 Uiso 1 1 calc R . .
C8 C 0.4849(10) 0.5009(8) 0.2534(7) 0.060(4) Uani 1 1 d . . .
C9 C 0.4208(10) 0.6225(8) 0.2677(6) 0.056(3) Uani 1 1 d . . .
C10 C 0.4559(10) 0.5576(8) 0.2608(7) 0.057(3) Uani 1 1 d . . .
C11 C 0.3897(10) 0.6808(8) 0.2752(6) 0.058(3) Uani 1 1 d . . .
C12 C 0.4755(10) 0.3799(7) 0.2631(7) 0.060(4) Uani 1 1 d . . .
H12 H 0.4100 0.3931 0.2745 0.072 Uiso 1 1 calc R . .
C13 C 0.7846(10) 0.4851(8) 0.6946(7) 0.061(4) Uani 1 1 d . . .
H13 H 0.7726 0.5146 0.7222 0.074 Uiso 1 1 calc R . .
C14 C 0.8474(10) 0.3763(8) 0.6778(7) 0.061(4) Uani 1 1 d . . .
H14 H 0.8787 0.3280 0.6930 0.073 Uiso 1 1 calc R . .
C15 C 0.7556(11) 0.5153(8) 0.6329(7) 0.065(4) Uani 1 1 d . . .
H15 H 0.7210 0.5630 0.6203 0.078 Uiso 1 1 calc R . .
C16 C 0.8232(10) 0.4016(7) 0.6161(6) 0.060(4) Uani 1 1 d . . .
H16 H 0.8362 0.3708 0.5895 0.072 Uiso 1 1 calc R . .
C17 C 0.7784(10) 0.4742(8) 0.5919(6) 0.063(4) Uani 1 1 d . . .
C18 C 0.7242(12) 0.5515(9) 0.4066(7) 0.074(4) Uani 1 1 d . . .
C19 C 0.7556(11) 0.5020(9) 0.5247(9) 0.073(4) Uani 1 1 d . . .
C20 C 0.7419(13) 0.5278(10) 0.4675(8) 0.083(5) Uani 1 1 d . . .
C24 C 0.6223(11) 0.1427(8) 0.8977(8) 0.076(4) Uani 1 1 d . . .
H24 H 0.5628 0.1338 0.9133 0.091 Uiso 1 1 calc R . .
C25 C 0.2053(12) 0.2259(10) 0.9296(8) 0.087(5) Uani 1 1 d . . .
H25A H 0.2410 0.1771 0.9326 0.131 Uiso 1 1 calc R . .
H25B H 0.2169 0.2554 0.8834 0.131 Uiso 1 1 calc R . .
H25C H 0.1392 0.2277 0.9435 0.131 Uiso 1 1 calc R . .
C26 C 0.1243(9) 0.3799(9) 0.9508(9) 0.084(5) Uani 1 1 d . . .
H26A H 0.1126 0.4214 0.9658 0.126 Uiso 1 1 calc R . .
H26B H 0.0675 0.3642 0.9631 0.126 Uiso 1 1 calc R . .
H26C H 0.1443 0.3920 0.9023 0.126 Uiso 1 1 calc R . .
C27 C 0.2338(9) 0.2528(9) 0.9742(6) 0.060(4) Uani 1 1 d . . .
C28 C 0.2001(9) 0.3206(8) 0.9843(6) 0.057(4) Uani 1 1 d . . .
C29 C 0.3076(11) 0.2524(9) 1.0538(6) 0.063(4) Uani 1 1 d . . .
C30 C 0.3000(10) 0.2122(7) 1.0171(6) 0.057(4) Uani 1 1 d . . .
C31 C 0.2426(10) 0.3201(9) 1.0336(7) 0.069(4) Uani 1 1 d . . .
C32 C 0.3655(12) 0.2287(10) 1.1025(8) 0.086(5) Uani 1 1 d . . .
H32A H 0.3579 0.2671 1.1208 0.129 Uiso 1 1 calc R . .
H32B H 0.4302 0.2139 1.0815 0.129 Uiso 1 1 calc R . .
H32C H 0.3479 0.1887 1.1386 0.129 Uiso 1 1 calc R . .
C33 C 0.2260(12) 0.3835(10) 1.0586(8) 0.096(6) Uani 1 1 d . . .
H33A H 0.2636 0.3706 1.0927 0.144 Uiso 1 1 calc R . .
H33B H 0.1604 0.3979 1.0781 0.144 Uiso 1 1 calc R . .
H33C H 0.2431 0.4227 1.0213 0.144 Uiso 1 1 calc R . .
C34 C 0.3559(12) 0.1383(9) 1.0176(9) 0.088(5) Uani 1 1 d . . .
H34A H 0.3362 0.1227 0.9875 0.132 Uiso 1 1 calc R . .
H34B H 0.3464 0.1066 1.0630 0.132 Uiso 1 1 calc R . .
H34C H 0.4216 0.1375 1.0028 0.132 Uiso 1 1 calc R . .
C35 C 0.9484(10) 0.4183(9) 0.8540(8) 0.065(4) Uani 1 1 d . . .
C36 C 0.9568(9) 0.3446(8) 0.8832(7) 0.059(4) Uani 1 1 d . . .
C37 C 1.0199(9) 0.3652(9) 0.7699(7) 0.063(4) Uani 1 1 d . . .
C38 C 0.9857(9) 0.4303(10) 0.7844(8) 0.072(5) Uani 1 1 d . . .
C39 C 1.0078(9) 0.3129(9) 0.8287(9) 0.067(4) Uani 1 1 d . . .
C40 C 0.8935(12) 0.4758(9) 0.8860(8) 0.081(5) Uani 1 1 d . . .
H40A H 0.8737 0.4549 0.9338 0.122 Uiso 1 1 calc R . .
H40B H 0.8390 0.5029 0.8653 0.122 Uiso 1 1 calc R . .
H40C H 0.9321 0.5072 0.8798 0.122 Uiso 1 1 calc R . .
C41 C 0.9883(13) 0.4990(11) 0.7353(8) 0.110(7) Uani 1 1 d . . .
H41A H 0.9599 0.5362 0.7575 0.164 Uiso 1 1 calc R . .
H41B H 0.9541 0.5068 0.7005 0.164 Uiso 1 1 calc R . .
H41C H 1.0527 0.4999 0.7151 0.164 Uiso 1 1 calc R . .
C42 C 1.0322(11) 0.2350(10) 0.8378(9) 0.095(6) Uani 1 1 d . . .
H42A H 1.0137 0.2104 0.8848 0.143 Uiso 1 1 calc R . .
H42B H 1.0991 0.2180 0.8241 0.143 Uiso 1 1 calc R . .
H42C H 0.9999 0.2258 0.8103 0.143 Uiso 1 1 calc R . .
C43 C 0.9229(12) 0.3119(10) 0.9550(8) 0.091(6) Uani 1 1 d . . .
H43A H 0.9365 0.2608 0.9637 0.137 Uiso 1 1 calc R . .
H43B H 0.8559 0.3313 0.9658 0.137 Uiso 1 1 calc R . .
H43C H 0.9538 0.3223 0.9826 0.137 Uiso 1 1 calc R . .
C44 C 1.0728(11) 0.3488(11) 0.7051(8) 0.095(6) Uani 1 1 d . . .
H44A H 1.0760 0.3929 0.6696 0.142 Uiso 1 1 calc R . .
H44B H 1.0411 0.3227 0.6931 0.142 Uiso 1 1 calc R . .
H44C H 1.1356 0.3202 0.7108 0.142 Uiso 1 1 calc R . .
C60 C 0.5657(8) 0.3302(6) 0.8972(6) 0.042(3) Uani 1 1 d . . .
C61 C 0.6340(9) 0.2102(7) 0.8860(7) 0.060(4) Uani 1 1 d . . .
C64 C 0.4908(8) 0.3830(7) 0.9151(5) 0.045(3) Uani 1 1 d . . .
C66 C 0.5546(8) 0.2663(7) 0.9000(6) 0.046(3) Uani 1 1 d . . .
C69 C 0.6028(9) 0.5271(6) 0.8882(6) 0.050(3) Uani 1 1 d . . .
H69 H 0.6620 0.5364 0.8711 0.060 Uiso 1 1 calc R . .
C71 C 0.6600(8) 0.3447(6) 0.8710(6) 0.044(3) Uani 1 1 d . . .
C73 C 0.5033(8) 0.4511(7) 0.9120(5) 0.043(3) Uani 1 1 d . . .
C74 C 0.6999(12) 0.0897(9) 0.8859(10) 0.093(6) Uani 1 1 d . . .
H74 H 0.6924 0.0443 0.8931 0.111 Uiso 1 1 calc R . .
C77 C 0.6696(8) 0.4096(7) 0.8673(5) 0.047(3) Uani 1 1 d . . .
C80 C 0.5289(9) 0.5770(7) 0.9112(6) 0.053(3) Uani 1 1 d . . .
H80 H 0.5386 0.6189 0.9127 0.064 Uiso 1 1 calc R . .
C83 C 0.7993(10) 0.1666(7) 0.8512(8) 0.065(4) Uani 1 1 d . . .
H83 H 0.8593 0.1746 0.8353 0.077 Uiso 1 1 calc R . .
C84 C 0.4422(9) 0.5658(8) 0.9318(6) 0.058(3) Uani 1 1 d . . .
H84 H 0.3913 0.6013 0.9449 0.069 Uiso 1 1 calc R . .
C86 C 0.7227(9) 0.2235(7) 0.8614(6) 0.054(3) Uani 1 1 d . . .
C87 C 0.4281(9) 0.5020(7) 0.9338(6) 0.053(3) Uani 1 1 d . . .
H87 H 0.3683 0.4936 0.9497 0.063 Uiso 1 1 calc R . .
C90 C 0.7337(8) 0.2913(6) 0.8516(6) 0.042(3) Uani 1 1 d . . .
C91 C 0.5903(8) 0.4631(6) 0.8901(6) 0.042(3) Uani 1 1 d . . .
C94 C 0.7891(11) 0.1001(9) 0.8636(9) 0.080(5) Uani 1 1 d . . .
H94 H 0.8413 0.0622 0.8573 0.096 Uiso 1 1 calc R . .
C120 C 0.3095(9) 0.4160(8) 0.8178(7) 0.058(3) Uani 1 1 d . . .
H120 H 0.2993 0.4462 0.8443 0.069 Uiso 1 1 calc R . .
C121 C 0.3600(9) 0.3045(7) 0.8059(6) 0.055(3) Uani 1 1 d . . .
H121 H 0.3844 0.2554 0.8243 0.066 Uiso 1 1 calc R . .
C122 C 0.7077(10) 0.5726(8) 0.3519(7) 0.064(4) Uani 1 1 d . . .
C123 C 0.6891(10) 0.6006(9) 0.2842(7) 0.063(4) Uani 1 1 d . . .
C124 C 0.6545(10) 0.6712(8) 0.2570(7) 0.060(4) Uani 1 1 d . . .
H124 H 0.6408 0.7029 0.2826 0.072 Uiso 1 1 calc R . .
C125 C 0.7093(11) 0.5547(9) 0.2459(7) 0.070(4) Uani 1 1 d . . .
H125 H 0.7348 0.5055 0.2629 0.084 Uiso 1 1 calc R . .
C21 C 0.6060(13) 0.8981(14) 0.4445(10) 0.126(9) Uani 1 1 d . . .
H21 H 0.6536 0.9140 0.4099 0.151 Uiso 1 1 calc R . .
C22 C 0.4780(10) 0.6859(7) 0.7388(7) 0.064(4) Uani 1 1 d . . .
H22 H 0.5130 0.7197 0.7251 0.077 Uiso 1 1 calc R . .
C23 C 0.3360(10) 0.6609(7) 0.7757(6) 0.053(3) Uani 1 1 d . . .
H23 H 0.2710 0.6747 0.7900 0.064 Uiso 1 1 calc R . .
C45 C 0.0214(10) 1.0281(9) 0.3933(9) 0.082(5) Uani 1 1 d . . .
H45A H -0.0069 1.0189 0.3632 0.122 Uiso 1 1 calc R . .
H45B H -0.0191 1.0690 0.4078 0.122 Uiso 1 1 calc R . .
H45C H 0.0303 0.9867 0.4323 0.122 Uiso 1 1 calc R . .
C46 C 0.1163(15) 1.0167(10) 0.2483(10) 0.107(6) Uani 1 1 d . . .
H46A H 0.1606 1.0143 0.2068 0.160 Uiso 1 1 calc R . .
H46B H 0.0602 1.0539 0.2382 0.160 Uiso 1 1 calc R . .
H46C H 0.1006 0.9713 0.2704 0.160 Uiso 1 1 calc R . .
C47 C 0.1562(11) 1.0319(8) 0.2912(8) 0.074(4) Uani 1 1 d . . .
C48 C 0.1760(12) 1.0595(8) 0.3837(10) 0.092(6) Uani 1 1 d . . .
C49 C 0.1649(13) 1.0692(11) 0.4485(12) 0.125(9) Uani 1 1 d . . .
H49A H 0.1059 1.0606 0.4757 0.187 Uiso 1 1 calc R . .
H49B H 0.1656 1.1176 0.4427 0.187 Uiso 1 1 calc R . .
H49C H 0.2157 1.0360 0.4708 0.187 Uiso 1 1 calc R . .
C50 C 0.1137(11) 1.0429(8) 0.3570(8) 0.076(4) Uani 1 1 d . . .
C51 C 0.3422(12) 1.0791(9) 0.3372(12) 0.115(8) Uani 1 1 d . . .
H51A H 0.3303 1.0901 0.3795 0.173 Uiso 1 1 calc R . .
H51B H 0.3583 1.1188 0.3001 0.173 Uiso 1 1 calc R . .
H51C H 0.3935 1.0368 0.3373 0.173 Uiso 1 1 calc R . .
C52 C 0.2497(11) 1.0489(8) 0.2765(9) 0.080(5) Uani 1 1 d . . .
C53 C 0.3111(14) 1.0492(11) 0.2117(10) 0.145(11) Uani 1 1 d . . .
H53A H 0.2837 1.0347 0.1849 0.217 Uiso 1 1 calc R . .
H53B H 0.3713 1.0162 0.2187 0.217 Uiso 1 1 calc R . .
H53C H 0.3193 1.0967 0.1882 0.217 Uiso 1 1 calc R . .
C54 C 0.2565(13) 1.0659(9) 0.3292(12) 0.095(6) Uani 1 1 d . . .
C55 C 0.3629(17) 0.8741(13) 0.7905(12) 0.108(5) Uani 1 1 d U . .
C56 C 0.245(2) 0.8263(14) 0.8450(12) 0.122(7) Uani 1 1 d U . .
C57 C 0.335(2) 0.8228(9) 0.8416(12) 0.108(7) Uani 1 1 d . . .
C70 C 0.4625(9) 0.8639(8) 0.5459(7) 0.057(3) Uani 1 1 d . . .
C72 C 0.2380(9) 0.8136(7) 0.6380(7) 0.058(3) Uani 1 1 d . . .
C75 C 0.0183(13) 0.7760(11) 0.5885(9) 0.105(7) Uani 1 1 d . . .
H75 H -0.0298 0.7656 0.5778 0.125 Uiso 1 1 calc R . .
C76 C 0.3627(9) 0.8900(7) 0.4661(7) 0.054(3) Uani 1 1 d . . .
C81 C 0.2945(8) 0.8650(7) 0.5178(7) 0.051(3) Uani 1 1 d . . .
C82 C 0.2134(9) 0.8607(7) 0.5018(8) 0.057(3) Uani 1 1 d . . .
C85 C 0.1528(8) 0.8225(7) 0.5536(6) 0.052(3) Uani 1 1 d . . .
C88 C 0.5260(11) 0.9018(11) 0.4294(9) 0.095(6) Uani 1 1 d . . .
H88 H 0.5195 0.9152 0.3841 0.114 Uiso 1 1 calc R . .
C89 C 0.6201(13) 0.8709(12) 0.5110(10) 0.111(7) Uani 1 1 d . . .
H89 H 0.6795 0.8610 0.5212 0.133 Uiso 1 1 calc R . .
C92 C 0.4510(9) 0.8855(8) 0.4816(7) 0.064(4) Uani 1 1 d . . .
C93 C 0.0968(10) 0.7685(9) 0.6744(8) 0.082(5) Uani 1 1 d . . .
H93 H 0.1024 0.7545 0.7199 0.099 Uiso 1 1 calc R . .
C95 C 0.1618(9) 0.8015(7) 0.6210(7) 0.060(4) Uani 1 1 d . . .
C96 C 0.0258(12) 0.7587(11) 0.6546(9) 0.097(6) Uani 1 1 d . . .
H96 H -0.0200 0.7392 0.6882 0.116 Uiso 1 1 calc R . .
C97 C 0.3070(8) 0.8416(6) 0.5872(6) 0.045(3) Uani 1 1 d . . .
C98 C 0.3875(10) 0.8449(7) 0.5998(7) 0.062(4) Uani 1 1 d . . .
C99 C 0.0794(12) 0.8078(9) 0.5385(8) 0.081(5) Uani 1 1 d . . .
H99 H 0.0727 0.8201 0.4934 0.097 Uiso 1 1 calc R . .
C100 C 0.5476(12) 0.8595(10) 0.5592(8) 0.086(5) Uani 1 1 d . . .
H100 H 0.5540 0.8479 0.6042 0.103 Uiso 1 1 calc R . .
C140 C 0.2906(19) 0.9191(10) 0.7598(11) 0.112(5) Uani 1 1 d U . .
C141 C 0.188(3) 0.7725(19) 0.8981(17) 0.207(12) Uani 1 1 d U . .
C142 C 0.2097(16) 0.8892(14) 0.7943(12) 0.114(5) Uani 1 1 d U . .
C143 C 0.374(3) 0.753(3) 0.901(2) 0.26(2) Uani 1 1 d U . .
C144 C 0.459(2) 0.8792(17) 0.7783(16) 0.170(9) Uani 1 1 d U . .
C145 C 0.305(2) 0.9860(16) 0.7011(15) 0.173(9) Uani 1 1 d U . .
C146 C 0.108(3) 0.859(2) 0.816(2) 0.224(14) Uani 1 1 d U . .
N1 N 0.2889(7) 0.8726(6) 0.3230(5) 0.053(3) Uani 1 1 d . . .
N2 N 0.3867(7) 0.7079(6) 0.7584(5) 0.056(3) Uani 1 1 d . . .
N3 N 0.8285(7) 0.4171(7) 0.7169(5) 0.057(3) Uani 1 1 d . . .
N5 N 0.3412(7) 0.3473(6) 0.8436(5) 0.052(3) Uani 1 1 d . . .
S1S S 0.8760(3) 0.4075(3) 0.1100(2) 0.0891(14) Uani 1 1 d . . .
F1S F 0.9072(8) 0.4829(6) 0.1721(7) 0.128(4) Uani 1 1 d . . .
F2S F 0.9931(8) 0.3736(6) 0.1904(7) 0.135(5) Uani 1 1 d . . .
F3S F 0.8465(9) 0.3962(6) 0.2363(6) 0.117(4) Uani 1 1 d . . .
O1S O 0.9429(12) 0.4330(9) 0.0563(7) 0.144(6) Uani 1 1 d . . .
O2S O 0.7871(8) 0.4547(7) 0.1080(7) 0.101(4) Uani 1 1 d . . .
O3S O 0.8765(11) 0.3351(8) 0.1305(9) 0.140(6) Uani 1 1 d . . .
C1S C 0.9084(10) 0.4144(11) 0.1784(9) 0.083(5) Uani 1 1 d . . .
S2S S 0.7386(4) 0.6918(3) 0.7386(2) 0.1010(15) Uani 1 1 d . . .
F4S F 0.7806(9) 0.7698(6) 0.6187(6) 0.121(4) Uani 1 1 d . . .
F5S F 0.8619(12) 0.6657(9) 0.6384(9) 0.184(7) Uani 1 1 d . . .
F6S F 0.7102(11) 0.6892(9) 0.6330(8) 0.167(6) Uani 1 1 d U . .
O4S O 0.8139(8) 0.7179(10) 0.7531(8) 0.137(6) Uani 1 1 d . . .
O5S O 0.7419(10) 0.6226(7) 0.7668(8) 0.141(7) Uani 1 1 d . . .
O6S O 0.6503(8) 0.7418(8) 0.7423(9) 0.133(6) Uani 1 1 d . . .
C2S C 0.7576(15) 0.7109(8) 0.6564(8) 0.085(6) Uani 1 1 d U . .
S3S S 0.6024(6) 0.9204(4) 0.1851(5) 0.193(4) Uani 1 1 d DU . .
F7S F 0.4782(11) 0.9787(10) 0.0966(9) 0.254(7) Uani 1 1 d DU . .
F8S F 0.5524(14) 1.0603(6) 0.1047(8) 0.254(7) Uani 1 1 d DU . .
F9S F 0.6402(12) 0.9730(9) 0.0468(6) 0.269(11) Uani 1 1 d DU . .
O7S O 0.5239(12) 0.9438(10) 0.2586(7) 0.223(10) Uani 1 1 d DU . .
O8S O 0.6024(16) 0.8317(7) 0.1822(11) 0.309(12) Uani 1 1 d DU . .
O9S O 0.7251(8) 0.9225(11) 0.1808(10) 0.260(8) Uani 1 1 d DU . .
C3S C 0.5642(10) 0.9889(7) 0.1028(6) 0.286(12) Uani 1 1 d DU . .
S4S S -0.0165(4) 0.8286(4) 0.3434(4) 0.121(2) Uani 1 1 d U . .
F10S F -0.1757(13) 0.8800(10) 0.4013(9) 0.190(7) Uani 1 1 d U . .
F11S F -0.1011(15) 0.7972(11) 0.4628(11) 0.211(8) Uani 1 1 d U . .
F12S F -0.1443(13) 0.7639(10) 0.4058(9) 0.192(7) Uani 1 1 d U . .
O10S O 0.0069(12) 0.8875(8) 0.3482(9) 0.140(5) Uani 1 1 d U . .
O11S O 0.0417(18) 0.7553(14) 0.3658(13) 0.219(10) Uani 1 1 d U . .
O12S O -0.049(2) 0.8487(16) 0.2848(15) 0.250(12) Uani 1 1 d U . .
C4S C -0.106(2) 0.8199(19) 0.4028(18) 0.168(10) Uani 1 1 d U . .
O1N O 0.9844(17) 0.5048(12) 0.5618(13) 0.105(8) Uani 0.50 1 d PDU . .
O2N O 0.935(2) 0.6125(15) 0.4955(16) 0.158(13) Uani 0.50 1 d PDU . .
N1N N 0.9848(17) 0.5669(12) 0.5336(14) 0.111(10) Uani 0.50 1 d PDU . .
C1N C 1.055(2) 0.5902(16) 0.5480(19) 0.108(13) Uani 0.50 1 d PDU . .
O1W O 0.1223(18) 1.0899(14) 0.0677(13) 0.231(10) Uani 1 1 d U . .
O2W O 0.198(5) 0.886(4) 0.978(3) 0.56(4) Uani 1 1 d U . .
O3W O 0.659(4) 0.383(3) 0.390(3) 0.47(3) Uani 1 1 d U . .
O1M O 1.0964(17) 0.2214(13) 0.1606(12) 0.094(7) Uiso 0.50 1 d P . .
C1M C 1.063(3) 0.226(2) 0.112(2) 0.108(9) Uiso 0.50 1 d P . .
H1M1 H 0.9976 0.2521 0.1169 0.161 Uiso 0.50 1 calc PR . .
H1M2 H 1.0674 0.1782 0.1109 0.161 Uiso 0.50 1 calc PR . .
H1M3 H 1.0971 0.2501 0.0699 0.161 Uiso 0.50 1 calc PR . .
O2M O 0.5000 0.5000 0.5000 0.94(14) Uiso 1 2 d S . .
C2M C 0.473(3) 0.529(2) 0.434(2) 0.116(14) Uiso 0.50 1 d P . .
H2M1 H 0.4338 0.5768 0.4296 0.174 Uiso 0.50 1 calc PR . .
H2M2 H 0.4393 0.4992 0.4298 0.174 Uiso 0.50 1 calc PR . .
H2M3 H 0.5288 0.5296 0.3995 0.174 Uiso 0.50 1 calc PR . .
O3M O -0.130(2) 0.9390(18) 0.1714(16) 0.142(11) Uiso 0.50 1 d PD . .
C3M C -0.039(2) 0.953(2) 0.1359(19) 0.108(9) Uiso 0.50 1 d PD . .
H3M1 H -0.0485 1.0000 0.1042 0.161 Uiso 0.50 1 calc PR . .
H3M2 H -0.0053 0.9177 0.1118 0.161 Uiso 0.50 1 calc PR . .
H3M3 H -0.0038 0.9496 0.1682 0.161 Uiso 0.50 1 calc PR . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 O2 2.049(8) . ?
Ir1 O1 2.048(8) . ?
Ir1 N3 2.109(11) . ?
Ir1 C36 2.117(13) . ?
Ir1 C37 2.126(12) . ?
Ir1 C39 2.124(14) . ?
Ir1 C38 2.174(11) . ?
Ir1 C35 2.193(11) . ?
Ir2 O4 2.049(8) . ?
Ir2 O3 2.074(9) . ?
Ir2 C28 2.116(12) . ?
Ir2 C27 2.133(12) . ?
Ir2 C30 2.133(12) . ?
Ir2 C31 2.141(12) . ?
Ir2 N5 2.146(10) . ?
Ir2 C29 2.160(12) . ?
Ir3 O8 2.058(8) . ?
Ir3 O7 2.064(10) . ?
Ir3 N1 2.107(11) . ?
Ir3 C47 2.146(17) . ?
Ir3 C50 2.172(16) . ?
Ir3 C48 2.169(14) . ?
Ir3 C52 2.148(14) . ?
Ir3 C54 2.174(16) . ?
Ir4 O6 2.066(9) . ?
Ir4 O5 2.079(9) . ?
Ir4 C56 2.11(2) . ?
Ir4 C142 2.15(2) . ?
Ir4 C55 2.110(19) . ?
Ir4 N2 2.117(11) . ?
Ir4 C140 2.153(16) . ?
Ir4 C57 2.14(2) . ?
O1 C77 1.290(13) . ?
O2 C90 1.302(13) . ?
O3 C66 1.299(13) . ?
O4 C64 1.313(13) . ?
O5 C72 1.287(15) . ?
O6 C98 1.295(16) . ?
O7 C76 1.288(15) . ?
O8 C82 1.280(16) . ?
C1 N1 1.358(17) . ?
C1 C3 1.381(18) . ?
C2 N1 1.347(15) . ?
C2 C5 1.342(18) . ?
C3 C4 1.423(18) . ?
C4 C5 1.323(19) . ?
C4 C11 1.464(19) . ?
C6 C7 1.371(19) . ?
C6 C12 1.389(17) . ?
C6 C8 1.498(19) . ?
C7 C23 1.380(18) 2_666 ?
C8 C10 1.177(18) . ?
C9 C11 1.211(19) . ?
C9 C10 1.34(2) . ?
C12 C22 1.341(19) 2_666 ?
C13 N3 1.340(18) . ?
C13 C15 1.399(19) . ?
C14 N3 1.325(16) . ?
C14 C16 1.370(18) . ?
C15 C17 1.355(19) . ?
C16 C17 1.42(2) . ?
C17 C19 1.47(2) . ?
C18 C122 1.184(19) . ?
C18 C20 1.32(2) . ?
C19 C20 1.22(2) . ?
C24 C74 1.38(2) . ?
C24 C61 1.410(19) . ?
C25 C27 1.498(19) . ?
C26 C28 1.53(2) . ?
C27 C28 1.42(2) . ?
C27 C30 1.43(2) . ?
C28 C31 1.404(19) . ?
C29 C31 1.45(2) . ?
C29 C30 1.397(19) . ?
C29 C32 1.43(2) . ?
C30 C34 1.51(2) . ?
C31 C33 1.53(2) . ?
C35 C36 1.43(2) . ?
C35 C38 1.43(2) . ?
C35 C40 1.50(2) . ?
C36 C39 1.473(19) . ?
C36 C43 1.49(2) . ?
C37 C39 1.37(2) . ?
C37 C38 1.41(2) . ?
C37 C44 1.518(19) . ?
C38 C41 1.47(2) . ?
C39 C42 1.50(2) . ?
C60 C66 1.385(16) . ?
C60 C64 1.395(17) . ?
C60 C71 1.509(15) . ?
C61 C86 1.418(17) . ?
C61 C66 1.448(18) . ?
C64 C73 1.477(16) . ?
C69 C91 1.403(16) . ?
C69 C80 1.390(17) . ?
C71 C77 1.389(17) . ?
C71 C90 1.406(16) . ?
C73 C87 1.404(17) . ?
C73 C91 1.380(15) . ?
C74 C94 1.40(2) . ?
C77 C91 1.475(17) . ?
C80 C84 1.370(17) . ?
C83 C94 1.38(2) . ?
C83 C86 1.415(19) . ?
C84 C87 1.408(18) . ?
C86 C90 1.423(17) . ?
C120 N5 1.323(17) . ?
C120 C125 1.376(19) 2_666 ?
C121 C124 1.338(18) 2_666 ?
C121 N5 1.333(16) . ?
C122 C123 1.46(2) . ?
C123 C124 1.37(2) . ?
C123 C125 1.39(2) . ?
C124 C121 1.338(18) 2_666 ?
C125 C120 1.375(19) 2_666 ?
C21 C88 1.35(2) . ?
C21 C89 1.41(3) . ?
C22 N2 1.338(17) . ?
C22 C12 1.341(19) 2_666 ?
C23 N2 1.348(15) . ?
C23 C7 1.380(18) 2_666 ?
C45 C50 1.51(2) . ?
C46 C47 1.42(2) . ?
C47 C50 1.47(2) . ?
C47 C52 1.53(2) . ?
C48 C50 1.44(2) . ?
C48 C49 1.45(3) . ?
C48 C54 1.47(2) . ?
C51 C54 1.51(2) . ?
C52 C54 1.35(2) . ?
C52 C53 1.47(2) . ?
C55 C140 1.37(3) . ?
C55 C57 1.33(3) . ?
C55 C144 1.47(3) . ?
C56 C57 1.36(3) . ?
C56 C142 1.45(3) . ?
C56 C141 1.60(3) . ?
C56 C146 2.21(5) . ?
C57 C143 1.63(5) . ?
C70 C92 1.356(18) . ?
C70 C100 1.40(2) . ?
C70 C98 1.454(18) . ?
C72 C97 1.422(17) . ?
C72 C95 1.453(18) . ?
C75 C99 1.36(2) . ?
C75 C96 1.38(2) . ?
C76 C81 1.399(17) . ?
C76 C92 1.470(18) . ?
C81 C82 1.436(17) . ?
C81 C97 1.463(18) . ?
C82 C85 1.440(18) . ?
C85 C95 1.410(19) . ?
C85 C99 1.420(19) . ?
C88 C92 1.42(2) . ?
C89 C100 1.33(2) . ?
C93 C96 1.39(2) . ?
C93 C95 1.447(17) . ?
C97 C98 1.382(17) . ?
C140 C142 1.48(3) . ?
C140 C145 1.56(3) . ?
C141 C146 2.34(5) . ?
C142 C146 1.78(4) . ?
S1S O3S 1.421(14) . ?
S1S O1S 1.411(13) . ?
S1S O2S 1.416(12) . ?
S1S C1S 1.763(18) . ?
F1S C1S 1.39(2) . ?
F2S C1S 1.354(18) . ?
F3S C1S 1.377(18) . ?
S2S O5S 1.353(12) . ?
S2S O6S 1.432(13) . ?
S2S O4S 1.586(14) . ?
S2S C2S 1.652(18) . ?
F4S C2S 1.319(16) . ?
F5S C2S 1.61(2) . ?
F6S C2S 1.265(18) . ?
S3S O7S 1.838(8) . ?
S3S O9S 1.900(8) . ?
S3S O8S 1.883(8) . ?
S3S C3S 1.963(8) . ?
F7S C3S 1.471(9) . ?
O8S C3S 3.080(10) . ?
S4S O11S 1.49(3) . ?
S4S O10S 1.439(16) . ?
S4S O12S 1.38(3) . ?
S4S C4S 1.63(3) . ?
F10S C4S 1.37(3) . ?
F11S C4S 1.24(3) . ?
F12S C4S 1.46(4) . ?
O1N N1N 1.230(10) . ?
O2N N1N 1.233(10) . ?
N1N C1N 1.470(10) . ?
O1M C1M 1.27(4) . ?
O2M C2M 1.46(4) . ?
O3M C3M 1.474(19) . ?

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
O2 Ir1 O1 84.9(3) . . ?
O2 Ir1 N3 83.4(4) . . ?
O1 Ir1 N3 83.8(4) . . ?
O2 Ir1 C36 106.9(5) . . ?
O1 Ir1 C36 108.2(4) . . ?
N3 Ir1 C36 164.5(5) . . ?
O2 Ir1 C37 119.7(5) . . ?
O1 Ir1 C37 155.5(5) . . ?
N3 Ir1 C37 98.4(5) . . ?
C36 Ir1 C37 66.6(5) . . ?
O2 Ir1 C39 96.8(5) . . ?
O1 Ir1 C39 147.9(5) . . ?
N3 Ir1 C39 128.3(5) . . ?
C36 Ir1 C39 40.7(5) . . ?
C37 Ir1 C39 37.8(6) . . ?
O2 Ir1 C38 157.6(5) . . ?
O1 Ir1 C38 117.4(5) . . ?
N3 Ir1 C38 101.0(5) . . ?
C36 Ir1 C38 65.1(6) . . ?
C37 Ir1 C38 38.1(6) . . ?
C39 Ir1 C38 63.1(6) . . ?
O2 Ir1 C35 143.8(5) . . ?
O1 Ir1 C35 96.0(4) . . ?
N3 Ir1 C35 132.8(5) . . ?
C36 Ir1 C35 38.6(6) . . ?
C37 Ir1 C35 64.5(5) . . ?
C39 Ir1 C35 64.3(5) . . ?
C38 Ir1 C35 38.1(5) . . ?
O4 Ir2 O3 84.8(3) . . ?
O4 Ir2 C28 116.8(5) . . ?
O3 Ir2 C28 158.3(5) . . ?
O4 Ir2 C27 155.9(5) . . ?
O3 Ir2 C27 119.3(5) . . ?
C28 Ir2 C27 39.0(5) . . ?
O4 Ir2 C30 145.6(4) . . ?
O3 Ir2 C30 96.2(5) . . ?
C28 Ir2 C30 65.3(6) . . ?
C27 Ir2 C30 39.3(5) . . ?
O4 Ir2 C31 95.9(4) . . ?
O3 Ir2 C31 144.4(5) . . ?
C28 Ir2 C31 38.5(5) . . ?
C27 Ir2 C31 64.4(5) . . ?
C30 Ir2 C31 63.9(6) . . ?
O4 Ir2 N5 84.5(4) . . ?
O3 Ir2 N5 84.8(4) . . ?
C28 Ir2 N5 98.3(4) . . ?
C27 Ir2 N5 97.7(4) . . ?
C30 Ir2 N5 129.8(5) . . ?
C31 Ir2 N5 130.8(6) . . ?
O4 Ir2 C29 108.9(4) . . ?
O3 Ir2 C29 106.8(5) . . ?
C28 Ir2 C29 66.1(5) . . ?
C27 Ir2 C29 65.6(5) . . ?
C30 Ir2 C29 38.0(5) . . ?
C31 Ir2 C29 39.4(6) . . ?
N5 Ir2 C29 162.7(5) . . ?
O8 Ir3 O7 82.7(4) . . ?
O8 Ir3 N1 82.3(4) . . ?
O7 Ir3 N1 83.5(4) . . ?
O8 Ir3 C47 121.4(5) . . ?
O7 Ir3 C47 155.9(5) . . ?
N1 Ir3 C47 99.6(5) . . ?
O8 Ir3 C50 97.0(5) . . ?
O7 Ir3 C50 145.6(5) . . ?
N1 Ir3 C50 130.7(6) . . ?
C47 Ir3 C50 39.8(6) . . ?
O8 Ir3 C48 104.5(5) . . ?
O7 Ir3 C48 107.8(6) . . ?
N1 Ir3 C48 167.2(6) . . ?
C47 Ir3 C48 67.6(7) . . ?
C50 Ir3 C48 38.7(7) . . ?
O8 Ir3 C52 162.2(5) . . ?
O7 Ir3 C52 114.2(5) . . ?
N1 Ir3 C52 104.4(6) . . ?
C47 Ir3 C52 41.8(6) . . ?
C50 Ir3 C52 66.0(6) . . ?
C48 Ir3 C52 66.0(7) . . ?
O8 Ir3 C54 141.7(7) . . ?
O7 Ir3 C54 95.3(6) . . ?
N1 Ir3 C54 135.7(7) . . ?
C47 Ir3 C54 65.6(7) . . ?
C50 Ir3 C54 63.9(7) . . ?
C48 Ir3 C54 39.7(7) . . ?
C52 Ir3 C54 36.5(7) . . ?
O6 Ir4 O5 84.0(4) . . ?
O6 Ir4 C56 161.7(7) . . ?
O5 Ir4 C56 111.0(9) . . ?
O6 Ir4 C142 131.3(8) . . ?
O5 Ir4 C142 96.1(6) . . ?
C56 Ir4 C142 39.8(9) . . ?
O6 Ir4 C55 98.6(7) . . ?
O5 Ir4 C55 156.8(8) . . ?
C56 Ir4 C55 63.5(9) . . ?
C142 Ir4 C55 64.8(9) . . ?
O6 Ir4 N2 81.6(4) . . ?
O5 Ir4 N2 82.5(4) . . ?
C56 Ir4 N2 110.0(8) . . ?
C142 Ir4 N2 147.0(8) . . ?
C55 Ir4 N2 120.7(8) . . ?
O6 Ir4 C140 98.1(7) . . ?
O5 Ir4 C140 119.3(8) . . ?
C56 Ir4 C140 65.8(9) . . ?
C142 Ir4 C140 40.4(8) . . ?
C55 Ir4 C140 37.5(8) . . ?
N2 Ir4 C140 158.2(8) . . ?
O6 Ir4 C57 128.6(9) . . ?
O5 Ir4 C57 147.5(9) . . ?
C56 Ir4 C57 37.4(9) . . ?
C142 Ir4 C57 63.8(8) . . ?
C55 Ir4 C57 36.5(8) . . ?
N2 Ir4 C57 100.5(6) . . ?
C140 Ir4 C57 62.5(8) . . ?
C77 O1 Ir1 131.1(8) . . ?
C90 O2 Ir1 130.3(8) . . ?
C66 O3 Ir2 129.7(8) . . ?
C64 O4 Ir2 129.9(8) . . ?
C72 O5 Ir4 128.2(8) . . ?
C98 O6 Ir4 129.7(9) . . ?
C76 O7 Ir3 126.5(8) . . ?
C82 O8 Ir3 127.8(8) . . ?
N1 C1 C3 120.0(13) . . ?
N1 C2 C5 121.6(13) . . ?
C4 C3 C1 118.3(13) . . ?
C5 C4 C3 118.9(13) . . ?
C5 C4 C11 121.8(13) . . ?
C3 C4 C11 119.3(12) . . ?
C4 C5 C2 121.3(13) . . ?
C7 C6 C12 119.6(12) . . ?
C7 C6 C8 118.9(12) . . ?
C12 C6 C8 121.6(13) . . ?
C23 C7 C6 120.0(12) 2_666 . ?
C10 C8 C6 174.8(15) . . ?
C11 C9 C10 178.7(14) . . ?
C8 C10 C9 177.9(15) . . ?
C9 C11 C4 175.3(14) . . ?
C22 C12 C6 116.6(13) 2_666 . ?
N3 C13 C15 123.9(13) . . ?
N3 C14 C16 122.0(14) . . ?
C17 C15 C13 117.7(15) . . ?
C14 C16 C17 119.7(13) . . ?
C15 C17 C16 118.4(13) . . ?
C15 C17 C19 121.8(15) . . ?
C16 C17 C19 119.8(13) . . ?
C122 C18 C20 179.5(18) . . ?
C20 C19 C17 175.2(16) . . ?
C19 C20 C18 175.5(18) . . ?
C74 C24 C61 118.1(13) . . ?
C28 C27 C30 106.9(11) . . ?
C28 C27 C25 127.9(14) . . ?
C30 C27 C25 125.2(15) . . ?
C28 C27 Ir2 69.8(7) . . ?
C30 C27 Ir2 70.4(7) . . ?
C25 C27 Ir2 126.3(9) . . ?
C27 C28 C31 107.6(13) . . ?
C27 C28 C26 124.5(13) . . ?
C31 C28 C26 127.7(15) . . ?
C27 C28 Ir2 71.1(7) . . ?
C31 C28 Ir2 71.7(7) . . ?
C26 C28 Ir2 126.8(9) . . ?
C31 C29 C30 105.3(13) . . ?
C31 C29 C32 128.8(14) . . ?
C30 C29 C32 125.8(16) . . ?
C31 C29 Ir2 69.6(7) . . ?
C30 C29 Ir2 70.0(7) . . ?
C32 C29 Ir2 126.5(10) . . ?
C29 C30 C27 110.4(14) . . ?
C29 C30 C34 126.5(15) . . ?
C27 C30 C34 123.0(13) . . ?
C29 C30 Ir2 72.1(7) . . ?
C27 C30 Ir2 70.3(7) . . ?
C34 C30 Ir2 121.4(9) . . ?
C28 C31 C29 109.8(13) . . ?
C28 C31 C33 124.4(17) . . ?
C29 C31 C33 125.8(15) . . ?
C28 C31 Ir2 69.8(7) . . ?
C29 C31 Ir2 71.0(7) . . ?
C33 C31 Ir2 123.0(9) . . ?
C36 C35 C38 108.1(13) . . ?
C36 C35 C40 126.8(14) . . ?
C38 C35 C40 124.1(15) . . ?
C36 C35 Ir1 67.8(7) . . ?
C38 C35 Ir1 70.2(7) . . ?
C40 C35 Ir1 118.5(9) . . ?
C35 C36 C39 104.9(13) . . ?
C35 C36 C43 123.8(14) . . ?
C39 C36 C43 131.2(16) . . ?
C35 C36 Ir1 73.6(8) . . ?
C39 C36 Ir1 69.9(8) . . ?
C43 C36 Ir1 123.2(10) . . ?
C39 C37 C38 108.0(13) . . ?
C39 C37 C44 121.9(16) . . ?
C38 C37 C44 129.7(15) . . ?
C39 C37 Ir1 71.0(7) . . ?
C38 C37 Ir1 72.8(7) . . ?
C44 C37 Ir1 127.5(10) . . ?
C37 C38 C35 109.1(14) . . ?
C37 C38 C41 124.9(14) . . ?
C35 C38 C41 126.0(16) . . ?
C37 C38 Ir1 69.1(7) . . ?
C35 C38 Ir1 71.7(7) . . ?
C41 C38 Ir1 125.3(11) . . ?
C37 C39 C36 109.6(14) . . ?
C37 C39 C42 127.2(15) . . ?
C36 C39 C42 122.8(16) . . ?
C37 C39 Ir1 71.2(9) . . ?
C36 C39 Ir1 69.4(8) . . ?
C42 C39 Ir1 120.9(10) . . ?
C66 C60 C64 121.5(10) . . ?
C66 C60 C71 119.5(11) . . ?
C64 C60 C71 119.0(10) . . ?
C24 C61 C86 120.7(13) . . ?
C24 C61 C66 119.6(12) . . ?
C86 C61 C66 119.7(12) . . ?
O4 C64 C60 126.9(10) . . ?
O4 C64 C73 111.9(11) . . ?
C60 C64 C73 121.2(10) . . ?
O3 C66 C60 127.2(11) . . ?
O3 C66 C61 112.1(11) . . ?
C60 C66 C61 120.7(10) . . ?
C91 C69 C80 120.3(12) . . ?
C77 C71 C90 123.4(11) . . ?
C77 C71 C60 118.8(11) . . ?
C90 C71 C60 117.8(10) . . ?
C87 C73 C91 120.1(11) . . ?
C87 C73 C64 120.3(10) . . ?
C91 C73 C64 119.5(10) . . ?
C24 C74 C94 122.9(15) . . ?
O1 C77 C71 125.1(12) . . ?
O1 C77 C91 113.8(11) . . ?
C71 C77 C91 121.1(10) . . ?
C84 C80 C69 120.0(12) . . ?
C94 C83 C86 121.8(13) . . ?
C80 C84 C87 120.5(13) . . ?
C83 C86 C61 118.1(12) . . ?
C83 C86 C90 121.8(11) . . ?
C61 C86 C90 120.0(12) . . ?
C73 C87 C84 119.2(11) . . ?
O2 C90 C71 124.8(11) . . ?
O2 C90 C86 113.5(11) . . ?
C71 C90 C86 121.7(11) . . ?
C69 C91 C73 119.7(11) . . ?
C69 C91 C77 119.9(10) . . ?
C73 C91 C77 120.3(10) . . ?
C83 C94 C74 118.3(15) . . ?
N5 C120 C125 122.7(13) . 2_666 ?
C124 C121 N5 121.9(13) 2_666 . ?
C18 C122 C123 177.8(16) . . ?
C124 C123 C125 119.6(14) . . ?
C124 C123 C122 121.2(13) . . ?
C125 C123 C122 119.2(15) . . ?
C121 C124 C123 119.7(13) 2_666 . ?
C120 C125 C123 116.7(15) 2_666 . ?
C88 C21 C89 120.7(16) . . ?
N2 C22 C12 125.6(12) . 2_666 ?
N2 C23 C7 120.3(13) . 2_666 ?
C46 C47 C50 128.2(16) . . ?
C46 C47 C52 128.1(16) . . ?
C50 C47 C52 103.4(15) . . ?
C46 C47 Ir3 128.0(12) . . ?
C50 C47 Ir3 71.0(10) . . ?
C52 C47 Ir3 69.2(9) . . ?
C50 C48 C49 129.6(15) . . ?
C50 C48 C54 104.2(15) . . ?
C49 C48 C54 126.2(17) . . ?
C50 C48 Ir3 70.7(8) . . ?
C49 C48 Ir3 123.4(15) . . ?
C54 C48 Ir3 70.3(9) . . ?
C48 C50 C47 111.3(14) . . ?
C48 C50 C45 126.5(15) . . ?
C47 C50 C45 121.7(15) . . ?
C48 C50 Ir3 70.5(9) . . ?
C47 C50 Ir3 69.2(9) . . ?
C45 C50 Ir3 121.1(11) . . ?
C54 C52 C53 131(2) . . ?
C54 C52 C47 108.3(15) . . ?
C53 C52 C47 120(2) . . ?
C54 C52 Ir3 72.8(10) . . ?
C53 C52 Ir3 126.7(13) . . ?
C47 C52 Ir3 69.1(8) . . ?
C52 C54 C48 112.5(16) . . ?
C52 C54 C51 124.7(19) . . ?
C48 C54 C51 122(2) . . ?
C52 C54 Ir3 70.7(9) . . ?
C48 C54 Ir3 70.0(9) . . ?
C51 C54 Ir3 119.7(13) . . ?
C140 C55 C57 111(2) . . ?
C140 C55 C144 130(3) . . ?
C57 C55 C144 119(3) . . ?
C140 C55 Ir4 73.0(12) . . ?
C57 C55 Ir4 73.1(12) . . ?
C144 C55 Ir4 125.4(17) . . ?
C57 C56 C142 107(2) . . ?
C57 C56 C141 126(3) . . ?
C142 C56 C141 127(3) . . ?
C57 C56 C146 160(2) . . ?
C142 C56 C146 53.3(19) . . ?
C141 C56 C146 74(2) . . ?
C57 C56 Ir4 72.6(13) . . ?
C142 C56 Ir4 71.4(12) . . ?
C141 C56 Ir4 123.9(17) . . ?
C146 C56 Ir4 93.6(15) . . ?
C56 C57 C55 111(2) . . ?
C56 C57 C143 107(3) . . ?
C55 C57 C143 142(3) . . ?
C56 C57 Ir4 70.0(13) . . ?
C55 C57 Ir4 70.3(13) . . ?
C143 C57 Ir4 122.1(19) . . ?
C92 C70 C100 118.8(13) . . ?
C92 C70 C98 120.1(12) . . ?
C100 C70 C98 121.1(13) . . ?
O5 C72 C97 125.7(12) . . ?
O5 C72 C95 113.7(12) . . ?
C97 C72 C95 120.6(13) . . ?
C99 C75 C96 120.7(16) . . ?
O7 C76 C81 126.1(12) . . ?
O7 C76 C92 114.5(11) . . ?
C81 C76 C92 119.2(13) . . ?
C76 C81 C82 119.3(13) . . ?
C76 C81 C97 120.3(11) . . ?
C82 C81 C97 120.4(11) . . ?
O8 C82 C85 115.0(11) . . ?
O8 C82 C81 126.4(12) . . ?
C85 C82 C81 118.6(13) . . ?
C95 C85 C99 118.0(12) . . ?
C95 C85 C82 121.1(12) . . ?
C99 C85 C82 120.9(13) . . ?
C21 C88 C92 119.6(17) . . ?
C100 C89 C21 118.0(17) . . ?
C70 C92 C88 119.4(13) . . ?
C70 C92 C76 120.1(12) . . ?
C88 C92 C76 120.4(14) . . ?
C96 C93 C95 115.6(15) . . ?
C85 C95 C93 121.9(13) . . ?
C85 C95 C72 119.5(11) . . ?
C93 C95 C72 118.6(14) . . ?
C75 C96 C93 123.3(15) . . ?
C98 C97 C72 123.2(12) . . ?
C98 C97 C81 118.2(11) . . ?
C72 C97 C81 118.6(11) . . ?
O6 C98 C97 124.4(12) . . ?
O6 C98 C70 114.0(12) . . ?
C97 C98 C70 121.5(13) . . ?
C75 C99 C85 120.4(16) . . ?
C89 C100 C70 122.6(16) . . ?
C55 C140 C142 106(2) . . ?
C55 C140 C145 120(3) . . ?
C142 C140 C145 134(3) . . ?
C55 C140 Ir4 69.5(11) . . ?
C142 C140 Ir4 69.6(11) . . ?
C145 C140 Ir4 125.6(16) . . ?
C56 C141 C146 65(2) . . ?
C56 C142 C140 104(2) . . ?
C56 C142 C146 86(2) . . ?
C140 C142 C146 167(2) . . ?
C56 C142 Ir4 68.8(12) . . ?
C140 C142 Ir4 70.0(11) . . ?
C146 C142 Ir4 106.5(18) . . ?
C141 C146 C142 81.8(19) . . ?
C141 C146 C56 41.2(12) . . ?
C142 C146 C56 40.9(12) . . ?
C2 N1 C1 119.6(12) . . ?
C2 N1 Ir3 120.2(9) . . ?
C1 N1 Ir3 119.7(9) . . ?
C22 N2 C23 117.7(12) . . ?
C22 N2 Ir4 122.8(9) . . ?
C23 N2 Ir4 119.0(9) . . ?
C13 N3 C14 118.2(13) . . ?
C13 N3 Ir1 121.0(9) . . ?
C14 N3 Ir1 120.7(11) . . ?
C120 N5 C121 119.3(12) . . ?
C120 N5 Ir2 121.3(9) . . ?
C121 N5 Ir2 118.8(10) . . ?
O3S S1S O1S 120.1(10) . . ?
O3S S1S O2S 114.6(9) . . ?
O1S S1S O2S 112.0(11) . . ?
O3S S1S C1S 101.7(10) . . ?
O1S S1S C1S 101.9(9) . . ?
O2S S1S C1S 103.4(8) . . ?
F2S C1S F1S 106.8(13) . . ?
F2S C1S F3S 106.7(15) . . ?
F1S C1S F3S 104.1(15) . . ?
F2S C1S S1S 114.7(14) . . ?
F1S C1S S1S 112.8(12) . . ?
F3S C1S S1S 111.0(11) . . ?
O5S S2S O6S 118.4(9) . . ?
O5S S2S O4S 115.6(11) . . ?
O6S S2S O4S 111.1(9) . . ?
O5S S2S C2S 110.2(10) . . ?
O6S S2S C2S 94.2(11) . . ?
O4S S2S C2S 104.2(8) . . ?
F6S C2S F4S 116.0(15) . . ?
F6S C2S F5S 104.0(16) . . ?
F4S C2S F5S 90.7(14) . . ?
F6S C2S S2S 115.7(15) . . ?
F4S C2S S2S 120.3(12) . . ?
F5S C2S S2S 103.7(11) . . ?
O7S S3S O9S 111.7(6) . . ?
O7S S3S O8S 112.2(6) . . ?
O9S S3S O8S 109.8(6) . . ?
O7S S3S C3S 110.5(6) . . ?
O9S S3S C3S 105.9(5) . . ?
O8S S3S C3S 106.4(6) . . ?
S3S O8S C3S 37.7(3) . . ?
F7S C3S S3S 108.0(7) . . ?
F7S C3S O8S 84.4(8) . . ?
S3S C3S O8S 35.9(3) . . ?
O11S S4S O10S 120.9(13) . . ?
O11S S4S O12S 118.3(17) . . ?
O10S S4S O12S 108.6(16) . . ?
O11S S4S C4S 97.0(17) . . ?
O10S S4S C4S 103.1(15) . . ?
O12S S4S C4S 105.7(19) . . ?
F11S C4S F10S 101(3) . . ?
F11S C4S F12S 93(3) . . ?
F10S C4S F12S 108(3) . . ?
F11S C4S S4S 124(3) . . ?
F10S C4S S4S 115(3) . . ?
F12S C4S S4S 113(2) . . ?
O1N N1N O2N 129.5(18) . . ?
O1N N1N C1N 115.1(12) . . ?
O2N N1N C1N 115.4(12) . . ?

_diffrn_measured_fraction_theta_max 0.856
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.856
_refine_diff_density_max         2.462
_refine_diff_density_min         -2.891
_refine_diff_density_rms         0.207


# SQUEEZE RESULTS
# 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 0.055 0.028 0.000 6 0 ' '
2 0.157 0.075 0.940 14 0 ' '
3 0.155 0.595 0.641 12 2 ' '
4 0.179 0.978 0.612 13 1 ' '
5 0.537 0.715 0.447 213 65 ' '
6 0.463 0.285 0.552 213 65 ' '
7 0.303 0.003 0.560 6 0 ' '
8 0.382 0.833 0.968 9 1 ' '
9 0.618 0.167 0.032 9 1 ' '
10 0.708 0.000 0.435 6 1 ' '
11 0.829 0.024 0.384 12 0 ' '
12 0.847 0.927 0.058 15 0 ' '
13 0.845 0.407 0.357 12 2 ' '
14 0.953 0.975 -0.005 6 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
