# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
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# 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 
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data_spider-14151
_database_code_depnum_ccdc_archive 'CCDC 1410898'
_audit_update_record             
;
2015-07-06 deposited with the CCDC.
2015-09-25 downloaded from the CCDC.
;

_vrf_PLAT910_spider-14151        
; 
PROBLEM: Missing # of FCF Reflections Below Th(Min) .....         38 Report 
RESPONSE: These data were collected with an image plate detector. It is not 
possible to increase the distance from the crystal to the detector, 
which prevented the collection of additional images to overcome 
this alert. However this does not present a problem since there are 27634 
independent reflections and a data/parameter ratio of ~15. 
;

_vrf_PLAT605_spider-14151        
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure 
RESPONSE: See the "_refine_special_details" and "_platon_squeeze_details"
of the .cif.
;

_vrf_PLAT869_spider-14151        
;
PROBLEM: ALERTS Related to the use of SQUEEZE Suppressed  
RESPONSE: See the "_refine_special_details" and "_platon_squeeze_details"
of the .cif.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C32 H12 B F24), C36 H56 Ir4 N14, 1.5(C6H6)'
_chemical_formula_sum            'C109 H89 B2 F48 Ir4 N14 O'
_chemical_formula_weight         3313.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   14.6752(3)
_cell_length_b                   20.0841(5)
_cell_length_c                   22.7318(16)
_cell_angle_alpha                91.664(7)
_cell_angle_beta                 107.958(8)
_cell_angle_gamma                106.800(7)
_cell_volume                     6049.9(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    78689
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_F_000             3198
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    4.512
_shelx_estimated_absorpt_T_min   0.497
_shelx_estimated_absorpt_T_max   0.571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.436
_exptl_absorpt_correction_T_max  0.571
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private Communication'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID imaging plate'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            107549
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.994
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             27634
_reflns_number_gt                20206
_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       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
Dolomanov, O.V.; Bourhis, L.J.; Gildea, R.J.; Howard, J.A.K.; Puschmann, H., 
OLEX2: A complete structure solution, refinement and analysis program
(2009). J. Appl. Cryst., 42, 339-341.
;
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0387P)²+26.4929P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         27634
_refine_ls_number_parameters     1887
_refine_ls_number_restraints     364
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1070
_refine_ls_wR_factor_gt          0.0963
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.70411(2) 0.82203(2) 0.78246(2) 0.02730(7) Uani 1 1 d . . . . .
Ir2 Ir 0.64266(2) 0.70724(2) 0.67157(2) 0.02425(6) Uani 1 1 d . . . . .
Ir3 Ir 0.81150(2) 0.71050(2) 0.78982(2) 0.02224(6) Uani 1 1 d . . . . .
Ir4 Ir 0.84070(2) 0.82214(2) 0.70548(2) 0.02430(6) Uani 1 1 d . . . . .
C1 C 0.6159(5) 0.7987(4) 0.8270(4) 0.0378(18) Uani 1 1 d . . . . .
O1 O 0.5597(4) 0.7884(3) 0.8541(3) 0.0505(15) Uani 1 1 d . . . . .
N1 N 0.8887(4) 0.9320(3) 0.8822(3) 0.0325(13) Uani 1 1 d . . . . .
N2 N 0.7594(4) 0.9677(3) 0.8538(3) 0.0382(15) Uani 1 1 d . . . . .
N3 N 0.5619(5) 0.7589(3) 0.5460(3) 0.0438(16) Uani 1 1 d . . . . .
N4 N 0.4631(5) 0.7539(3) 0.5991(4) 0.0478(18) Uani 1 1 d . . . . .
N5 N 0.4649(4) 0.5753(3) 0.6158(3) 0.0397(15) Uani 1 1 d . . . . .
N6 N 0.4782(4) 0.6020(3) 0.7104(3) 0.0350(14) Uani 1 1 d . . . . .
N7 N 0.7000(4) 0.5704(3) 0.8221(3) 0.0291(12) Uani 1 1 d . . . . .
N8 N 0.7473(4) 0.6512(3) 0.8988(3) 0.0328(13) Uani 1 1 d . . . . .
N9 N 0.8924(4) 0.6168(3) 0.7223(3) 0.0267(12) Uani 1 1 d . . . . .
N10 N 0.9383(4) 0.6122(3) 0.8206(3) 0.0283(12) Uani 1 1 d . . . . .
N11 N 1.0647(4) 0.8810(3) 0.7807(3) 0.0290(13) Uani 1 1 d . . . . .
N12 N 0.9969(4) 0.9628(3) 0.7715(3) 0.0341(14) Uani 1 1 d . . . . .
N13 N 0.8969(5) 0.9123(3) 0.6085(3) 0.0406(15) Uani 1 1 d . . . . .
N14 N 0.7547(4) 0.9184(3) 0.6139(3) 0.0417(16) Uani 1 1 d . . . . .
C2 C 0.7909(5) 0.9115(3) 0.8456(3) 0.0310(15) Uani 1 1 d . . . . .
C3 C 0.9579(5) 0.8901(4) 0.8960(4) 0.0353(17) Uani 1 1 d . . . . .
H3A H 0.9550 0.8680 0.9335 0.053 Uiso 1 1 calc R U . . .
H3B H 1.0268 0.9206 0.9029 0.053 Uiso 1 1 calc R U . . .
H3C H 0.9381 0.8538 0.8607 0.053 Uiso 1 1 calc R U . . .
C4 C 0.9168(6) 0.9988(4) 0.9141(4) 0.0401(18) Uani 1 1 d . . . . .
H4 H 0.9812 1.0242 0.9429 0.048 Uiso 1 1 calc R U . . .
C5 C 0.8353(6) 1.0205(4) 0.8964(4) 0.048(2) Uani 1 1 d . . . . .
H5 H 0.8307 1.0640 0.9105 0.057 Uiso 1 1 calc R U . . .
C6 C 0.6571(6) 0.9726(4) 0.8261(5) 0.051(2) Uani 1 1 d . . . . .
H6A H 0.6412 0.9719 0.7808 0.076 Uiso 1 1 calc R U . . .
H6B H 0.6538 1.0165 0.8440 0.076 Uiso 1 1 calc R U . . .
H6C H 0.6083 0.9328 0.8349 0.076 Uiso 1 1 calc R U . . .
C7 C 0.5505(5) 0.7424(3) 0.6008(4) 0.0351(17) Uani 1 1 d . . . . .
C8 C 0.6405(7) 0.7506(4) 0.5232(4) 0.050(2) Uani 1 1 d . . . . .
H8A H 0.7064 0.7805 0.5510 0.075 Uiso 1 1 calc R U . . .
H8B H 0.6293 0.7642 0.4811 0.075 Uiso 1 1 calc R U . . .
H8C H 0.6392 0.7015 0.5220 0.075 Uiso 1 1 calc R U . . .
C9 C 0.4841(8) 0.7815(5) 0.5112(5) 0.064(3) Uani 1 1 d . . . . .
H9 H 0.4763 0.7964 0.4712 0.077 Uiso 1 1 calc R U . . .
C10 C 0.4223(7) 0.7787(5) 0.5434(5) 0.067(3) Uani 1 1 d . . . . .
H10 H 0.3621 0.7912 0.5311 0.081 Uiso 1 1 calc R U . . .
C11 C 0.4147(6) 0.7420(5) 0.6457(5) 0.056(2) Uani 1 1 d . . . . .
H11A H 0.3875 0.6914 0.6463 0.083 Uiso 1 1 calc R U . . .
H11B H 0.3597 0.7626 0.6359 0.083 Uiso 1 1 calc R U . . .
H11C H 0.4640 0.7638 0.6867 0.083 Uiso 1 1 calc R U . . .
C12 C 0.5223(5) 0.6241(3) 0.6668(4) 0.0334(16) Uani 1 1 d . . . . .
C13 C 0.4842(6) 0.5700(4) 0.5570(4) 0.046(2) Uani 1 1 d . . . . .
H13A H 0.4895 0.6146 0.5398 0.068 Uiso 1 1 calc R U . . .
H13B H 0.4287 0.5325 0.5274 0.068 Uiso 1 1 calc R U . . .
H13C H 0.5475 0.5592 0.5642 0.068 Uiso 1 1 calc R U . . .
C14 C 0.3865(6) 0.5273(4) 0.6276(5) 0.055(2) Uani 1 1 d . . . . .
H14 H 0.3361 0.4892 0.5990 0.066 Uiso 1 1 calc R U . . .
C15 C 0.3940(6) 0.5435(4) 0.6853(5) 0.054(2) Uani 1 1 d . . . . .
H15 H 0.3498 0.5196 0.7062 0.065 Uiso 1 1 calc R U . . .
C16 C 0.5078(6) 0.6358(4) 0.7732(4) 0.0422(19) Uani 1 1 d . . . . .
H16A H 0.5780 0.6662 0.7859 0.063 Uiso 1 1 calc R U . . .
H16B H 0.5014 0.6000 0.8014 0.063 Uiso 1 1 calc R U . . .
H16C H 0.4640 0.6640 0.7750 0.063 Uiso 1 1 calc R U . . .
C17 C 0.7480(5) 0.6406(3) 0.8396(3) 0.0276(14) Uani 1 1 d . . . . .
C18 C 0.6800(5) 0.5301(3) 0.7625(3) 0.0347(16) Uani 1 1 d . . . . .
H18A H 0.6718 0.5602 0.7294 0.052 Uiso 1 1 calc R U . . .
H18B H 0.6181 0.4904 0.7535 0.052 Uiso 1 1 calc R U . . .
H18C H 0.7366 0.5127 0.7647 0.052 Uiso 1 1 calc R U . . .
C19 C 0.6726(5) 0.5385(4) 0.8697(4) 0.0384(18) Uani 1 1 d . . . . .
H19 H 0.6390 0.4902 0.8686 0.046 Uiso 1 1 calc R U . . .
C20 C 0.7024(5) 0.5887(4) 0.9176(4) 0.0413(18) Uani 1 1 d . . . . .
H20 H 0.6943 0.5827 0.9572 0.050 Uiso 1 1 calc R U . . .
C21 C 0.7967(6) 0.7173(4) 0.9398(4) 0.0428(19) Uani 1 1 d . . . . .
H21A H 0.8697 0.7301 0.9488 0.064 Uiso 1 1 calc R U . . .
H21B H 0.7815 0.7124 0.9788 0.064 Uiso 1 1 calc R U . . .
H21C H 0.7720 0.7540 0.9194 0.064 Uiso 1 1 calc R U . . .
C22 C 0.8864(4) 0.6438(3) 0.7761(3) 0.0251(14) Uani 1 1 d . . . . .
C23 C 0.8503(6) 0.6328(4) 0.6594(3) 0.0374(17) Uani 1 1 d . . . . .
H23A H 0.7844 0.5978 0.6384 0.056 Uiso 1 1 calc R U . . .
H23B H 0.8959 0.6317 0.6359 0.056 Uiso 1 1 calc R U . . .
H23C H 0.8425 0.6795 0.6616 0.056 Uiso 1 1 calc R U . . .
C24 C 0.9462(5) 0.5692(3) 0.7334(4) 0.0348(17) Uani 1 1 d . . . . .
H24 H 0.9605 0.5439 0.7032 0.042 Uiso 1 1 calc R U . . .
C25 C 0.9739(5) 0.5660(3) 0.7947(4) 0.0319(16) Uani 1 1 d . . . . .
H25 H 1.0110 0.5374 0.8164 0.038 Uiso 1 1 calc R U . . .
C26 C 0.9580(5) 0.6224(4) 0.8873(3) 0.0365(17) Uani 1 1 d . . . . .
H26A H 0.9678 0.6716 0.9007 0.055 Uiso 1 1 calc R U . . .
H26B H 1.0190 0.6106 0.9092 0.055 Uiso 1 1 calc R U . . .
H26C H 0.9007 0.5921 0.8973 0.055 Uiso 1 1 calc R U . . .
C27 C 0.9733(5) 0.8923(3) 0.7562(3) 0.0278(14) Uani 1 1 d . . . . .
C28 C 1.0840(5) 0.8136(4) 0.7777(4) 0.0369(17) Uani 1 1 d . . . . .
H28A H 1.0599 0.7857 0.8077 0.055 Uiso 1 1 calc R U . . .
H28B H 1.1566 0.8218 0.7879 0.055 Uiso 1 1 calc R U . . .
H28C H 1.0484 0.7883 0.7355 0.055 Uiso 1 1 calc R U . . .
C29 C 1.1406(5) 0.9428(4) 0.8108(4) 0.0360(17) Uani 1 1 d . . . . .
H29 H 1.2095 0.9478 0.8318 0.043 Uiso 1 1 calc R U . . .
C30 C 1.0980(5) 0.9937(4) 0.8046(4) 0.0365(17) Uani 1 1 d . . . . .
H30 H 1.1309 1.0420 0.8201 0.044 Uiso 1 1 calc R U . . .
C31 C 0.9266(5) 1.0034(3) 0.7545(4) 0.0397(19) Uani 1 1 d . . . . .
H31A H 0.9259 1.0203 0.7144 0.060 Uiso 1 1 calc R U . . .
H31B H 0.9480 1.0435 0.7867 0.060 Uiso 1 1 calc R U . . .
H31C H 0.8587 0.9736 0.7510 0.060 Uiso 1 1 calc R U . . .
C32 C 0.8286(5) 0.8876(3) 0.6399(4) 0.0334(16) Uani 1 1 d . . . . .
C33 C 0.9900(6) 0.8958(4) 0.6179(4) 0.045(2) Uani 1 1 d . . . . .
H33A H 1.0383 0.9183 0.6590 0.067 Uiso 1 1 calc R U . . .
H33B H 1.0185 0.9132 0.5855 0.067 Uiso 1 1 calc R U . . .
H33C H 0.9761 0.8449 0.6157 0.067 Uiso 1 1 calc R U . . .
C34 C 0.8677(7) 0.9573(5) 0.5681(5) 0.068(3) Uani 1 1 d . . . . .
H34 H 0.9035 0.9815 0.5426 0.082 Uiso 1 1 calc R U . . .
C35 C 0.7797(7) 0.9612(5) 0.5710(5) 0.067(3) Uani 1 1 d . . . . .
H35 H 0.7414 0.9884 0.5478 0.080 Uiso 1 1 calc R U . . .
C36 C 0.6668(5) 0.9148(4) 0.6322(4) 0.044(2) Uani 1 1 d . . . . .
H36A H 0.6471 0.8710 0.6497 0.066 Uiso 1 1 calc R U . . .
H36B H 0.6108 0.9161 0.5956 0.066 Uiso 1 1 calc R U . . .
H36C H 0.6832 0.9547 0.6636 0.066 Uiso 1 1 calc R U . . .
B1 B 1.0556(5) 0.3965(4) 0.6898(4) 0.0250(15) Uani 1 1 d . . . . .
C37 C 1.1063(5) 0.4799(3) 0.6849(3) 0.0258(14) Uani 1 1 d . . . . .
C38 C 1.0949(5) 0.5071(4) 0.6288(3) 0.0352(16) Uani 1 1 d . . . . .
H38 H 1.0617 0.4757 0.5911 0.042 Uiso 1 1 calc R U . . .
C39 C 1.1298(6) 0.5780(4) 0.6255(4) 0.0416(19) Uani 1 1 d . . . . .
C40 C 1.1771(5) 0.6259(4) 0.6784(4) 0.0372(18) Uani 1 1 d . . . . .
H40 H 1.2010 0.6746 0.6758 0.045 Uiso 1 1 calc R U . . .
C41 C 1.1889(5) 0.6011(3) 0.7356(3) 0.0310(15) Uani 1 1 d . . . . .
C42 C 1.1546(5) 0.5297(3) 0.7389(3) 0.0283(14) Uani 1 1 d . . . . .
H42 H 1.1640 0.5140 0.7787 0.034 Uiso 1 1 calc R U . . .
C43 C 1.1138(8) 0.6029(5) 0.5623(5) 0.066(2) Uani 1 1 d . U . . .
F1 F 1.1632(14) 0.6683(8) 0.5602(9) 0.089(5) Uani 0.67 1 d . U P A 1
F2 F 1.0110(11) 0.5937(10) 0.5352(7) 0.087(4) Uani 0.67 1 d . U P A 1
F3 F 1.1331(10) 0.5648(5) 0.5216(5) 0.084(3) Uani 0.67 1 d . U P A 1
F1B F 1.137(3) 0.6755(15) 0.5733(17) 0.066(6) Uani 0.33 1 d . U P A 2
F2B F 1.034(2) 0.5809(17) 0.5214(14) 0.071(6) Uani 0.33 1 d . U P A 2
F3B F 1.1917(19) 0.5951(14) 0.5415(11) 0.092(6) Uani 0.33 1 d . U P A 2
C44 C 1.2361(6) 0.6539(4) 0.7936(4) 0.0407(18) Uani 1 1 d . . . . .
F4 F 1.3223(3) 0.6994(2) 0.7949(3) 0.0615(14) Uani 1 1 d . . . . .
F5 F 1.1791(4) 0.6953(3) 0.7947(3) 0.0712(16) Uani 1 1 d . . . . .
F6 F 1.2470(6) 0.6263(3) 0.8449(3) 0.092(2) Uani 1 1 d . . . . .
C45 C 1.1294(5) 0.3682(3) 0.7463(3) 0.0252(14) Uani 1 1 d . . . . .
C46 C 1.2333(5) 0.3999(4) 0.7692(3) 0.0330(16) Uani 1 1 d . . . . .
H46 H 1.2618 0.4423 0.7547 0.040 Uiso 1 1 calc R U . . .
C47 C 1.2974(5) 0.3718(4) 0.8126(4) 0.0430(19) Uani 1 1 d . . . . .
C48 C 1.2596(5) 0.3104(4) 0.8353(4) 0.0408(19) Uani 1 1 d . . . . .
H48 H 1.3031 0.2909 0.8646 0.049 Uiso 1 1 calc R U . . .
C49 C 1.1558(5) 0.2783(3) 0.8139(3) 0.0309(15) Uani 1 1 d . . . . .
C50 C 1.0931(5) 0.3061(3) 0.7701(3) 0.0270(14) Uani 1 1 d . . . . .
H50 H 1.0226 0.2822 0.7555 0.032 Uiso 1 1 calc R U . . .
C51 C 1.4079(6) 0.4117(5) 0.8373(5) 0.058(3) Uani 1 1 d . . . . .
F7 F 1.4299(4) 0.4550(3) 0.8886(3) 0.0806(19) Uani 1 1 d . . . . .
F8 F 1.4663(3) 0.3705(3) 0.8533(3) 0.0706(17) Uani 1 1 d . . . . .
F9 F 1.4400(4) 0.4521(3) 0.7976(3) 0.087(2) Uani 1 1 d . . . . .
C52 C 1.1134(6) 0.2132(3) 0.8401(4) 0.0370(17) Uani 1 1 d . . . . .
F11 F 1.1562(4) 0.1646(2) 0.8342(3) 0.0666(16) Uani 1 1 d . . . . .
F10 F 1.1304(6) 0.2241(3) 0.9003(3) 0.086(2) Uani 1 1 d . . . . .
F12 F 1.0162(4) 0.1839(3) 0.8148(3) 0.088(2) Uani 1 1 d . . . . .
C53 C 0.9473(5) 0.3918(3) 0.6984(3) 0.0263(14) Uani 1 1 d . . . . .
C54 C 0.9253(5) 0.3841(3) 0.7536(3) 0.0267(14) Uani 1 1 d . . . . .
H54 H 0.9762 0.3805 0.7900 0.032 Uiso 1 1 calc R U . . .
C55 C 0.8316(5) 0.3816(3) 0.7575(3) 0.0295(15) Uani 1 1 d . . . . .
C56 C 0.7553(5) 0.3877(4) 0.7059(3) 0.0340(16) Uani 1 1 d . . . . .
H56 H 0.6909 0.3852 0.7083 0.041 Uiso 1 1 calc R U . . .
C57 C 0.7763(5) 0.3975(4) 0.6501(3) 0.0322(16) Uani 1 1 d . . . . .
C58 C 0.8690(5) 0.3986(3) 0.6468(3) 0.0305(15) Uani 1 1 d . . . . .
H58 H 0.8805 0.4042 0.6081 0.037 Uiso 1 1 calc R U . . .
C59 C 0.8126(5) 0.3766(4) 0.8188(4) 0.0362(17) Uani 1 1 d . . . . .
F13 F 0.8666(3) 0.3416(2) 0.8566(2) 0.0458(11) Uani 1 1 d . . . . .
F14 F 0.8360(4) 0.4390(2) 0.8508(2) 0.0602(14) Uani 1 1 d . . . . .
F15 F 0.7164(3) 0.3432(3) 0.8120(2) 0.0645(15) Uani 1 1 d . . . . .
C60 C 0.6973(6) 0.4081(4) 0.5948(4) 0.0416(16) Uani 1 1 d . U . . .
F16 F 0.6894(10) 0.4702(6) 0.5960(6) 0.093(4) Uani 0.61 1 d . U P B 1
F17 F 0.6040(6) 0.3623(6) 0.5863(4) 0.060(2) Uani 0.61 1 d . U P B 1
F18 F 0.7072(7) 0.3912(6) 0.5400(4) 0.062(2) Uani 0.61 1 d . U P B 1
F16B F 0.7396(9) 0.4589(9) 0.5653(7) 0.058(3) Uani 0.39 1 d . U P B 2
F17B F 0.6385(11) 0.4393(9) 0.6128(7) 0.062(4) Uani 0.39 1 d . U P B 2
F18B F 0.6477(16) 0.3543(9) 0.5603(9) 0.093(5) Uani 0.39 1 d . U P B 2
C61 C 1.0397(5) 0.3452(3) 0.6279(3) 0.0288(15) Uani 1 1 d . . . . .
C62 C 1.1115(5) 0.3573(4) 0.5976(4) 0.0380(17) Uani 1 1 d . . . . .
H62 H 1.1693 0.3977 0.6122 0.046 Uiso 1 1 calc R U . . .
C63 C 1.1008(6) 0.3116(5) 0.5465(4) 0.0448(19) Uani 1 1 d . . . . .
C64 C 1.0196(6) 0.2519(4) 0.5249(4) 0.0424(19) Uani 1 1 d . . . . .
H64 H 1.0124 0.2208 0.4902 0.051 Uiso 1 1 calc R U . . .
C65 C 0.9488(5) 0.2380(3) 0.5547(3) 0.0342(16) Uani 1 1 d . . . . .
C66 C 0.9576(5) 0.2835(3) 0.6051(3) 0.0304(15) Uani 1 1 d . . . . .
H66 H 0.9071 0.2725 0.6244 0.037 Uiso 1 1 calc R U . . .
C67 C 1.1786(8) 0.3324(6) 0.5148(5) 0.072(2) Uani 1 1 d D U . . .
F19 F 1.232(2) 0.2672(16) 0.5379(12) 0.085(6) Uani 0.24 1 d . U P C 2
F20 F 1.2625(17) 0.3765(17) 0.5388(14) 0.076(7) Uani 0.24 1 d D U P C 2
F21 F 1.126(3) 0.286(3) 0.461(2) 0.081(11) Uani 0.24 1 d . U P C 2
F19B F 1.1962(7) 0.3966(4) 0.4997(4) 0.087(2) Uani 0.76 1 d D U P C 1
F20B F 1.2690(6) 0.3302(8) 0.5516(4) 0.097(3) Uani 0.76 1 d . U P C 1
F21B F 1.1577(7) 0.2923(7) 0.4612(6) 0.050(2) Uani 0.76 1 d . U P C 1
C68 C 0.8602(6) 0.1734(4) 0.5320(4) 0.0482(18) Uani 1 1 d . U . . .
F22 F 0.886(2) 0.1196(12) 0.5069(10) 0.052(4) Uani 0.55 1 d . U P D 1
F23 F 0.7871(16) 0.1810(12) 0.4901(8) 0.078(5) Uani 0.55 1 d . U P D 1
F24 F 0.8310(9) 0.1461(7) 0.5780(6) 0.065(3) Uani 0.55 1 d . U P D 1
F22B F 0.880(3) 0.1163(15) 0.5253(12) 0.061(5) Uani 0.45 1 d . U P D 2
F23B F 0.7988(17) 0.1773(13) 0.4689(8) 0.054(4) Uani 0.45 1 d . U P D 2
F24B F 0.7905(11) 0.1657(8) 0.5596(7) 0.068(4) Uani 0.45 1 d . U P D 2
B2 B 0.4537(5) 0.1268(4) 0.8328(4) 0.0258(16) Uani 1 1 d . . . . .
C69 C 0.4276(5) 0.1554(3) 0.8922(3) 0.0259(14) Uani 1 1 d . . . . .
C70 C 0.4766(5) 0.2248(3) 0.9226(3) 0.0332(16) Uani 1 1 d . . . . .
H70 H 0.5282 0.2545 0.9097 0.040 Uiso 1 1 calc R U . . .
C71 C 0.4518(5) 0.2507(4) 0.9706(4) 0.0358(17) Uani 1 1 d . . . . .
C72 C 0.3767(6) 0.2091(4) 0.9906(4) 0.0403(18) Uani 1 1 d . . . . .
H72 H 0.3595 0.2268 1.0235 0.048 Uiso 1 1 calc R U . . .
C73 C 0.3272(5) 0.1406(4) 0.9611(3) 0.0314(15) Uani 1 1 d . . . . .
C74 C 0.3527(5) 0.1153(3) 0.9129(3) 0.0295(15) Uani 1 1 d . . . . .
H74 H 0.3171 0.0685 0.8934 0.035 Uiso 1 1 calc R U . . .
C75 C 0.5033(7) 0.3238(4) 1.0025(4) 0.0528(19) Uani 1 1 d . U . . .
F25 F 0.5215(16) 0.3291(15) 1.0650(9) 0.065(4) Uani 0.5 1 d . U P E 1
F26 F 0.4347(19) 0.3623(15) 0.9830(10) 0.049(4) Uani 0.5 1 d . U P E 1
F27 F 0.5858(16) 0.3580(14) 0.9947(8) 0.062(5) Uani 0.5 1 d . U P E 1
F25B F 0.5560(16) 0.3253(15) 1.0623(9) 0.078(5) Uani 0.5 1 d . U P E 2
F26B F 0.447(2) 0.3627(18) 1.0027(11) 0.069(6) Uani 0.5 1 d . U P E 2
F27B F 0.5704(15) 0.3591(12) 0.9730(8) 0.052(4) Uani 0.5 1 d . U P E 2
C76 C 0.2482(6) 0.0946(4) 0.9834(4) 0.0431(17) Uani 1 1 d . U . . .
F28 F 0.2413(8) 0.1180(5) 1.0361(4) 0.061(3) Uani 0.65 1 d . U P F 1
F29 F 0.2483(9) 0.0292(4) 0.9856(6) 0.070(3) Uani 0.65 1 d . U P F 1
F30 F 0.1509(6) 0.0832(6) 0.9416(5) 0.076(3) Uani 0.65 1 d . U P F 1
F28B F 0.208(2) 0.1285(13) 1.0086(11) 0.081(6) Uani 0.35 1 d . U P F 2
F29B F 0.2970(13) 0.0579(10) 1.0277(10) 0.071(4) Uani 0.35 1 d . U P F 2
F30B F 0.1828(13) 0.0478(10) 0.9439(9) 0.065(4) Uani 0.35 1 d . U P F 2
C77 C 0.5747(5) 0.1510(3) 0.8426(4) 0.0328(16) Uani 1 1 d . . . . .
C78 C 0.6062(5) 0.1464(3) 0.7901(4) 0.0362(17) Uani 1 1 d . . . . .
H78 H 0.5569 0.1318 0.7497 0.043 Uiso 1 1 calc R U . . .
C79 C 0.7085(6) 0.1630(4) 0.7964(5) 0.048(2) Uani 1 1 d . . . . .
C80 C 0.7817(6) 0.1834(4) 0.8538(5) 0.053(2) Uani 1 1 d . . . . .
H80 H 0.8510 0.1945 0.8578 0.064 Uiso 1 1 calc R U . . .
C81 C 0.7531(5) 0.1875(4) 0.9054(5) 0.051(2) Uani 1 1 d . . . . .
C82 C 0.6512(5) 0.1709(3) 0.9004(4) 0.0387(18) Uani 1 1 d . . . . .
H82 H 0.6338 0.1732 0.9372 0.046 Uiso 1 1 calc R U . . .
C84 C 0.8308(6) 0.2115(5) 0.9684(5) 0.062(2) Uani 1 1 d . U . . .
F31 F 0.8224(14) 0.1637(11) 1.0043(11) 0.089(5) Uani 0.62 1 d . U P G 1
F32 F 0.8292(10) 0.2695(6) 0.9927(6) 0.085(4) Uani 0.62 1 d . U P G 1
F33 F 0.9264(10) 0.2238(8) 0.9638(9) 0.093(4) Uani 0.62 1 d . U P G 1
F31B F 0.850(2) 0.1568(14) 1.0005(15) 0.063(5) Uani 0.38 1 d . U P G 2
F32B F 0.8012(13) 0.2410(10) 1.0163(10) 0.074(5) Uani 0.38 1 d . U P G 2
F33B F 0.9186(17) 0.2529(11) 0.9728(14) 0.083(6) Uani 0.38 1 d . U P G 2
C83 C 0.7383(8) 0.1559(5) 0.7395(6) 0.067(2) Uani 1 1 d D U . . .
F34 F 0.7637(10) 0.0982(5) 0.7346(7) 0.084(3) Uani 0.63 1 d D U P H 1
F35 F 0.8135(7) 0.2056(5) 0.7339(5) 0.064(3) Uani 0.63 1 d D U P H 1
F36 F 0.6635(8) 0.1500(8) 0.6831(5) 0.094(3) Uani 0.63 1 d D U P H 1
F34B F 0.7032(16) 0.0917(8) 0.7100(11) 0.086(6) Uani 0.37 1 d D U P H 2
F35B F 0.8389(11) 0.1836(14) 0.7589(14) 0.118(8) Uani 0.37 1 d D U P H 2
F36B F 0.6994(15) 0.1972(9) 0.6995(9) 0.086(5) Uani 0.37 1 d D U P H 2
C85 C 0.3921(5) 0.1604(3) 0.7742(3) 0.0270(14) Uani 1 1 d . . . . .
C86 C 0.4370(5) 0.2242(4) 0.7561(4) 0.0354(16) Uani 1 1 d . . . . .
H86 H 0.5074 0.2468 0.7753 0.042 Uiso 1 1 calc R U . . .
C87 C 0.3815(6) 0.2554(4) 0.7110(4) 0.0424(19) Uani 1 1 d . . . . .
C88 C 0.2802(6) 0.2243(4) 0.6808(4) 0.046(2) Uani 1 1 d . . . . .
H88 H 0.2429 0.2458 0.6497 0.055 Uiso 1 1 calc R U . . .
C89 C 0.2338(5) 0.1602(3) 0.6973(3) 0.0337(16) Uani 1 1 d . . . . .
C90 C 0.2886(5) 0.1294(3) 0.7428(3) 0.0278(14) Uani 1 1 d . . . . .
H90 H 0.2548 0.0858 0.7532 0.033 Uiso 1 1 calc R U . . .
C91 C 0.4358(7) 0.3231(5) 0.6910(5) 0.063(3) Uani 1 1 d . . . . .
F37 F 0.3757(4) 0.3651(3) 0.6787(3) 0.092(2) Uani 1 1 d . . . . .
F38 F 0.4563(5) 0.3104(4) 0.6399(3) 0.099(2) Uani 1 1 d . . . . .
F39 F 0.5218(4) 0.3587(2) 0.7332(3) 0.0756(18) Uani 1 1 d . . . . .
C92 C 0.1230(5) 0.1246(4) 0.6638(4) 0.0437(16) Uani 1 1 d . U . . .
F40 F 0.084(3) 0.0693(14) 0.6874(16) 0.045(5) Uani 0.35 1 d . U P I 2
F41 F 0.0680(18) 0.1665(12) 0.6571(10) 0.052(4) Uani 0.35 1 d . U P I 2
F42 F 0.1083(17) 0.0993(11) 0.6051(9) 0.058(4) Uani 0.35 1 d . U P I 2
F40B F 0.0923(17) 0.0578(8) 0.6711(9) 0.066(4) Uani 0.65 1 d . U P I 1
F41B F 0.0654(10) 0.1559(7) 0.6838(6) 0.064(3) Uani 0.65 1 d . U P I 1
F42B F 0.0979(11) 0.1279(6) 0.6022(5) 0.062(3) Uani 0.65 1 d . U P I 1
C93 C 0.4179(4) 0.0409(3) 0.8209(3) 0.0258(14) Uani 1 1 d . . . . .
C94 C 0.3759(5) 0.0007(3) 0.7624(4) 0.0318(15) Uani 1 1 d . . . . .
H94 H 0.3640 0.0241 0.7264 0.038 Uiso 1 1 calc R U . . .
C95 C 0.3505(5) -0.0724(4) 0.7543(3) 0.0324(16) Uani 1 1 d . . . . .
C96 C 0.3659(5) -0.1086(3) 0.8050(4) 0.0354(17) Uani 1 1 d . . . . .
H96 H 0.3481 -0.1583 0.7995 0.042 Uiso 1 1 calc R U . . .
C97 C 0.4076(5) -0.0714(3) 0.8640(3) 0.0318(16) Uani 1 1 d . . . . .
C98 C 0.4342(5) 0.0019(3) 0.8712(3) 0.0297(15) Uani 1 1 d . . . . .
H98 H 0.4647 0.0265 0.9123 0.036 Uiso 1 1 calc R U . . .
C99 C 0.3026(6) -0.1109(4) 0.6891(4) 0.048(2) Uani 1 1 d . . . . .
F43 F 0.2641(4) -0.1797(2) 0.6877(3) 0.0657(15) Uani 1 1 d . . . . .
F44 F 0.3695(4) -0.1024(3) 0.6590(2) 0.0649(15) Uani 1 1 d . . . . .
F45 F 0.2288(5) -0.0893(3) 0.6552(3) 0.086(2) Uani 1 1 d . . . . .
C100 C 0.4204(7) -0.1081(4) 0.9200(4) 0.0459(17) Uani 1 1 d . U . . .
F46 F 0.3931(15) -0.1746(12) 0.9052(15) 0.059(5) Uani 0.47 1 d . U P J 2
F47 F 0.3857(13) -0.0884(7) 0.9594(7) 0.067(4) Uani 0.47 1 d . U P J 2
F48 F 0.5263(10) -0.0860(8) 0.9517(7) 0.070(4) Uani 0.47 1 d . U P J 2
F46B F 0.4280(13) -0.1719(10) 0.9147(12) 0.054(4) Uani 0.53 1 d . U P J 1
F47B F 0.3333(9) -0.1201(8) 0.9382(7) 0.071(4) Uani 0.53 1 d . U P J 1
F48B F 0.4903(11) -0.0750(6) 0.9719(5) 0.064(3) Uani 0.53 1 d . U P J 1
C101 C 0.8199(8) 0.5636(5) 0.0849(4) 0.061(3) Uani 1 1 d . . . K 1
H101 H 0.7977 0.5846 0.1136 0.073 Uiso 1 1 calc R U . K 1
C102 C 0.7704(7) 0.4944(5) 0.0609(5) 0.064(3) Uani 1 1 d . . . K 1
H102 H 0.7136 0.4689 0.0716 0.076 Uiso 1 1 calc R U . K 1
C103 C 0.8050(7) 0.4613(5) 0.0200(5) 0.074(3) Uani 1 1 d . . . K 1
H103 H 0.7729 0.4135 0.0026 0.089 Uiso 1 1 calc R U . K 1
C104 C 0.8850(7) 0.5010(5) 0.0072(5) 0.064(3) Uani 1 1 d . . . K 1
H104 H 0.9109 0.4803 -0.0194 0.077 Uiso 1 1 calc R U . K 1
C105 C 0.9319(7) 0.5713(5) 0.0314(4) 0.059(2) Uani 1 1 d . . . K 1
H105 H 0.9886 0.5980 0.0212 0.071 Uiso 1 1 calc R U . K 1
C106 C 0.8955(7) 0.6016(6) 0.0702(4) 0.059(2) Uani 1 1 d . . . K 1
H106 H 0.9254 0.6499 0.0860 0.070 Uiso 1 1 calc R U . K 1
C107 C 0.5737(9) 1.0585(6) 0.5378(7) 0.088(4) Uani 1 1 d . . . L 1
H107 H 0.6257 1.0983 0.5632 0.105 Uiso 1 1 calc R U . L 1
C108 C 0.4973(8) 1.0229(5) 0.5601(6) 0.080(3) Uani 1 1 d . . . L 1
H108 H 0.4961 1.0390 0.5995 0.096 Uiso 1 1 calc R U . L 1
C109 C 0.4231(9) 0.9636(7) 0.5241(7) 0.092(4) Uani 1 1 d . . . L 1
H109 H 0.3712 0.9376 0.5389 0.110 Uiso 1 1 calc R U . L 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C1 1.845(8) . ?
Ir1 C2 2.077(7) . ?
Ir1 Ir4 3.0398(4) . ?
Ir1 Ir3 3.0707(4) . ?
Ir1 Ir2 3.0890(5) . ?
Ir2 C12 2.021(7) . ?
Ir2 C7 2.047(7) . ?
Ir2 Ir4 3.0008(4) . ?
Ir2 Ir3 3.0263(5) . ?
Ir3 C17 2.026(7) . ?
Ir3 C22 2.034(6) . ?
Ir3 Ir4 3.0145(4) . ?
Ir4 C27 2.009(6) . ?
Ir4 C32 2.016(7) . ?
C1 O1 1.151(9) . ?
N1 C2 1.351(8) . ?
N1 C4 1.391(9) . ?
N1 C3 1.467(8) . ?
N2 C2 1.365(8) . ?
N2 C5 1.376(9) . ?
N2 C6 1.472(9) . ?
N3 C7 1.346(10) . ?
N3 C9 1.378(10) . ?
N3 C8 1.450(11) . ?
N4 C7 1.357(9) . ?
N4 C10 1.397(12) . ?
N4 C11 1.436(11) . ?
N5 C12 1.368(9) . ?
N5 C14 1.375(10) . ?
N5 C13 1.456(10) . ?
N6 C12 1.360(10) . ?
N6 C15 1.386(9) . ?
N6 C16 1.442(10) . ?
N7 C17 1.365(8) . ?
N7 C19 1.379(9) . ?
N7 C18 1.458(9) . ?
N8 C17 1.361(9) . ?
N8 C20 1.385(9) . ?
N8 C21 1.452(9) . ?
N9 C22 1.361(8) . ?
N9 C24 1.388(8) . ?
N9 C23 1.458(9) . ?
N10 C22 1.359(8) . ?
N10 C25 1.384(8) . ?
N10 C26 1.451(9) . ?
N11 C27 1.371(8) . ?
N11 C29 1.389(8) . ?
N11 C28 1.465(8) . ?
N12 C27 1.365(8) . ?
N12 C30 1.380(8) . ?
N12 C31 1.462(8) . ?
N13 C34 1.370(10) . ?
N13 C32 1.390(9) . ?
N13 C33 1.451(9) . ?
N14 C35 1.384(10) . ?
N14 C32 1.387(9) . ?
N14 C36 1.457(10) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.340(11) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.320(15) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.305(13) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.335(11) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.335(10) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.334(9) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.337(13) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
B1 C61 1.635(10) . ?
B1 C53 1.636(10) . ?
B1 C45 1.639(9) . ?
B1 C37 1.646(9) . ?
C37 C38 1.383(10) . ?
C37 C42 1.412(9) . ?
C38 C39 1.381(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.373(11) . ?
C39 C43 1.507(12) . ?
C40 C41 1.386(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.388(9) . ?
C41 C44 1.508(10) . ?
C42 H42 0.9500 . ?
C43 F2B 1.20(3) . ?
C43 F1 1.315(18) . ?
C43 F3 1.328(15) . ?
C43 F1B 1.40(3) . ?
C43 F2 1.397(17) . ?
C43 F3B 1.41(3) . ?
C44 F6 1.290(9) . ?
C44 F4 1.319(9) . ?
C44 F5 1.345(9) . ?
C45 C46 1.389(9) . ?
C45 C50 1.401(9) . ?
C46 C47 1.394(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.382(10) . ?
C47 C51 1.500(11) . ?
C48 C49 1.389(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.383(9) . ?
C49 C52 1.501(10) . ?
C50 H50 0.9500 . ?
C51 F7 1.330(12) . ?
C51 F9 1.333(10) . ?
C51 F8 1.335(9) . ?
C52 F12 1.305(9) . ?
C52 F10 1.314(9) . ?
C52 F11 1.327(8) . ?
C53 C54 1.392(9) . ?
C53 C58 1.409(9) . ?
C54 C55 1.392(9) . ?
C54 H54 0.9500 . ?
C55 C56 1.386(10) . ?
C55 C59 1.503(10) . ?
C56 C57 1.402(10) . ?
C56 H56 0.9500 . ?
C57 C58 1.378(9) . ?
C57 C60 1.494(9) . ?
C58 H58 0.9500 . ?
C59 F14 1.327(9) . ?
C59 F15 1.335(8) . ?
C59 F13 1.341(8) . ?
C60 F18B 1.207(17) . ?
C60 F16 1.286(12) . ?
C60 F18 1.342(11) . ?
C60 F16B 1.344(15) . ?
C60 F17B 1.350(16) . ?
C60 F17 1.362(11) . ?
C61 C62 1.397(10) . ?
C61 C66 1.404(9) . ?
C62 C63 1.400(10) . ?
C62 H62 0.9500 . ?
C63 C64 1.371(11) . ?
C63 C67 1.499(12) . ?
C64 C65 1.376(11) . ?
C64 H64 0.9500 . ?
C65 C66 1.395(9) . ?
C65 C68 1.487(10) . ?
C66 H66 0.9500 . ?
C67 F20 1.234(19) . ?
C67 F19B 1.318(13) . ?
C67 F21B 1.338(15) . ?
C67 F20B 1.347(14) . ?
C67 F21 1.38(4) . ?
C67 F19 1.73(3) . ?
C68 F23 1.25(2) . ?
C68 F22B 1.27(3) . ?
C68 F24 1.323(15) . ?
C68 F24B 1.331(17) . ?
C68 F22 1.402(19) . ?
C68 F23B 1.46(2) . ?
B2 C93 1.640(9) . ?
B2 C77 1.640(9) . ?
B2 C69 1.642(10) . ?
B2 C85 1.646(9) . ?
C69 C74 1.382(9) . ?
C69 C70 1.412(9) . ?
C70 C71 1.385(10) . ?
C70 H70 0.9500 . ?
C71 C72 1.384(11) . ?
C71 C75 1.487(10) . ?
C72 C73 1.391(10) . ?
C72 H72 0.9500 . ?
C73 C74 1.390(9) . ?
C73 C76 1.492(10) . ?
C74 H74 0.9500 . ?
C75 F27 1.28(2) . ?
C75 F26B 1.29(3) . ?
C75 F25B 1.34(2) . ?
C75 F25 1.36(2) . ?
C75 F27B 1.40(2) . ?
C75 F26 1.41(2) . ?
C76 F30B 1.228(17) . ?
C76 F28B 1.25(2) . ?
C76 F29 1.316(11) . ?
C76 F28 1.318(11) . ?
C76 F30 1.398(12) . ?
C76 F29B 1.404(18) . ?
C77 C82 1.395(10) . ?
C77 C78 1.416(10) . ?
C78 C79 1.400(10) . ?
C78 H78 0.9500 . ?
C79 C80 1.370(12) . ?
C79 C83 1.503(13) . ?
C80 C81 1.370(13) . ?
C80 H80 0.9500 . ?
C81 C82 1.402(10) . ?
C81 C84 1.489(12) . ?
C82 H82 0.9500 . ?
C84 F32 1.282(14) . ?
C84 F31 1.28(2) . ?
C84 F33B 1.29(2) . ?
C84 F31B 1.38(3) . ?
C84 F33 1.390(16) . ?
C84 F32B 1.46(2) . ?
C83 F35 1.300(12) . ?
C83 F34B 1.317(16) . ?
C83 F34 1.328(13) . ?
C83 F35B 1.339(16) . ?
C83 F36B 1.356(17) . ?
C83 F36 1.384(14) . ?
C85 C86 1.398(9) . ?
C85 C90 1.401(9) . ?
C86 C87 1.389(10) . ?
C86 H86 0.9500 . ?
C87 C88 1.371(10) . ?
C87 C91 1.524(12) . ?
C88 C89 1.392(10) . ?
C88 H88 0.9500 . ?
C89 C90 1.383(9) . ?
C89 C92 1.505(10) . ?
C90 H90 0.9500 . ?
C91 F39 1.310(10) . ?
C91 F38 1.322(13) . ?
C91 F37 1.365(10) . ?
C92 F40 1.30(3) . ?
C92 F41 1.31(2) . ?
C92 F40B 1.318(16) . ?
C92 F42 1.34(2) . ?
C92 F42B 1.343(14) . ?
C92 F41B 1.358(13) . ?
C93 C94 1.393(9) . ?
C93 C98 1.404(9) . ?
C94 C95 1.398(9) . ?
C94 H94 0.9500 . ?
C95 C96 1.375(10) . ?
C95 C99 1.507(11) . ?
C96 C97 1.379(10) . ?
C96 H96 0.9500 . ?
C97 C98 1.400(9) . ?
C97 C100 1.479(10) . ?
C98 H98 0.9500 . ?
C99 F45 1.316(9) . ?
C99 F43 1.328(9) . ?
C99 F44 1.336(10) . ?
C100 F47 1.264(16) . ?
C100 F46 1.28(2) . ?
C100 F48B 1.304(14) . ?
C100 F46B 1.323(19) . ?
C100 F47B 1.420(14) . ?
C100 F48 1.422(15) . ?
C101 C106 1.296(13) . ?
C101 C102 1.373(12) . ?
C101 H101 0.9500 . ?
C102 C103 1.420(15) . ?
C102 H102 0.9500 . ?
C103 C104 1.334(13) . ?
C103 H103 0.9500 . ?
C104 C105 1.389(13) . ?
C104 H104 0.9500 . ?
C105 C106 1.371(12) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 C108 1.390(16) . ?
C107 C109 1.483(18) 2_676 ?
C107 H107 0.9500 . ?
C108 C109 1.385(16) . ?
C108 H108 0.9500 . ?
C109 C107 1.483(18) 2_676 ?
C109 H109 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ir1 C2 90.8(3) . . ?
C1 Ir1 Ir4 166.0(2) . . ?
C2 Ir1 Ir4 100.07(19) . . ?
C1 Ir1 Ir3 108.5(2) . . ?
C2 Ir1 Ir3 112.61(18) . . ?
Ir4 Ir1 Ir3 59.117(9) . . ?
C1 Ir1 Ir2 110.3(2) . . ?
C2 Ir1 Ir2 158.69(19) . . ?
Ir4 Ir1 Ir2 58.624(10) . . ?
Ir3 Ir1 Ir2 58.853(10) . . ?
C12 Ir2 C7 88.7(3) . . ?
C12 Ir2 Ir4 167.7(2) . . ?
C7 Ir2 Ir4 102.96(19) . . ?
C12 Ir2 Ir3 107.8(2) . . ?
C7 Ir2 Ir3 159.71(19) . . ?
Ir4 Ir2 Ir3 60.019(11) . . ?
C12 Ir2 Ir1 114.3(2) . . ?
C7 Ir2 Ir1 102.6(2) . . ?
Ir4 Ir2 Ir1 59.868(11) . . ?
Ir3 Ir2 Ir1 60.272(10) . . ?
C17 Ir3 C22 87.9(3) . . ?
C17 Ir3 Ir4 161.44(17) . . ?
C22 Ir3 Ir4 107.53(19) . . ?
C17 Ir3 Ir2 105.90(18) . . ?
C22 Ir3 Ir2 110.63(18) . . ?
Ir4 Ir3 Ir2 59.569(11) . . ?
C17 Ir3 Ir1 103.76(17) . . ?
C22 Ir3 Ir1 166.91(19) . . ?
Ir4 Ir3 Ir1 59.930(9) . . ?
Ir2 Ir3 Ir1 60.876(10) . . ?
C27 Ir4 C32 88.6(3) . . ?
C27 Ir4 Ir2 161.3(2) . . ?
C32 Ir4 Ir2 107.61(19) . . ?
C27 Ir4 Ir3 102.87(19) . . ?
C32 Ir4 Ir3 167.88(19) . . ?
Ir2 Ir4 Ir3 60.412(11) . . ?
C27 Ir4 Ir1 104.0(2) . . ?
C32 Ir4 Ir1 112.9(2) . . ?
Ir2 Ir4 Ir1 61.508(10) . . ?
Ir3 Ir4 Ir1 60.953(10) . . ?
O1 C1 Ir1 175.4(7) . . ?
C2 N1 C4 111.0(6) . . ?
C2 N1 C3 127.9(5) . . ?
C4 N1 C3 120.6(6) . . ?
C2 N2 C5 111.1(6) . . ?
C2 N2 C6 126.9(6) . . ?
C5 N2 C6 121.8(6) . . ?
C7 N3 C9 110.7(8) . . ?
C7 N3 C8 126.2(6) . . ?
C9 N3 C8 123.0(8) . . ?
C7 N4 C10 110.3(8) . . ?
C7 N4 C11 127.1(7) . . ?
C10 N4 C11 122.6(7) . . ?
C12 N5 C14 111.0(7) . . ?
C12 N5 C13 126.4(6) . . ?
C14 N5 C13 122.4(7) . . ?
C12 N6 C15 110.8(7) . . ?
C12 N6 C16 126.5(6) . . ?
C15 N6 C16 122.6(7) . . ?
C17 N7 C19 111.2(6) . . ?
C17 N7 C18 127.4(6) . . ?
C19 N7 C18 121.4(6) . . ?
C17 N8 C20 110.9(6) . . ?
C17 N8 C21 125.0(6) . . ?
C20 N8 C21 123.8(7) . . ?
C22 N9 C24 111.4(6) . . ?
C22 N9 C23 127.6(5) . . ?
C24 N9 C23 121.0(6) . . ?
C22 N10 C25 111.3(6) . . ?
C22 N10 C26 127.7(5) . . ?
C25 N10 C26 121.0(6) . . ?
C27 N11 C29 111.4(5) . . ?
C27 N11 C28 126.4(5) . . ?
C29 N11 C28 122.2(5) . . ?
C27 N12 C30 112.1(5) . . ?
C27 N12 C31 125.7(6) . . ?
C30 N12 C31 122.2(6) . . ?
C34 N13 C32 111.4(7) . . ?
C34 N13 C33 122.9(7) . . ?
C32 N13 C33 125.7(6) . . ?
C35 N14 C32 111.1(7) . . ?
C35 N14 C36 121.7(6) . . ?
C32 N14 C36 126.8(6) . . ?
N1 C2 N2 104.1(6) . . ?
N1 C2 Ir1 131.1(5) . . ?
N2 C2 Ir1 124.5(5) . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 N1 106.7(7) . . ?
C5 C4 H4 126.7 . . ?
N1 C4 H4 126.7 . . ?
C4 C5 N2 107.0(6) . . ?
C4 C5 H5 126.5 . . ?
N2 C5 H5 126.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 N4 104.6(6) . . ?
N3 C7 Ir2 128.4(5) . . ?
N4 C7 Ir2 127.0(6) . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N3 107.9(9) . . ?
C10 C9 H9 126.0 . . ?
N3 C9 H9 126.0 . . ?
C9 C10 N4 106.4(8) . . ?
C9 C10 H10 126.8 . . ?
N4 C10 H10 126.8 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N6 C12 N5 103.1(6) . . ?
N6 C12 Ir2 131.0(5) . . ?
N5 C12 Ir2 125.9(6) . . ?
N5 C13 H13A 109.5 . . ?
N5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N5 107.5(7) . . ?
C15 C14 H14 126.2 . . ?
N5 C14 H14 126.2 . . ?
C14 C15 N6 107.5(8) . . ?
C14 C15 H15 126.2 . . ?
N6 C15 H15 126.2 . . ?
N6 C16 H16A 109.5 . . ?
N6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N8 C17 N7 103.8(6) . . ?
N8 C17 Ir3 128.8(5) . . ?
N7 C17 Ir3 127.4(5) . . ?
N7 C18 H18A 109.5 . . ?
N7 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N7 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N7 106.9(7) . . ?
C20 C19 H19 126.6 . . ?
N7 C19 H19 126.6 . . ?
C19 C20 N8 107.2(7) . . ?
C19 C20 H20 126.4 . . ?
N8 C20 H20 126.4 . . ?
N8 C21 H21A 109.5 . . ?
N8 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N8 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N10 C22 N9 103.6(5) . . ?
N10 C22 Ir3 126.3(5) . . ?
N9 C22 Ir3 130.0(5) . . ?
N9 C23 H23A 109.5 . . ?
N9 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N9 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 N9 106.6(6) . . ?
C25 C24 H24 126.7 . . ?
N9 C24 H24 126.7 . . ?
C24 C25 N10 107.1(6) . . ?
C24 C25 H25 126.5 . . ?
N10 C25 H25 126.5 . . ?
N10 C26 H26A 109.5 . . ?
N10 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N10 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N12 C27 N11 102.7(5) . . ?
N12 C27 Ir4 129.3(5) . . ?
N11 C27 Ir4 127.8(4) . . ?
N11 C28 H28A 109.5 . . ?
N11 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N11 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N11 106.8(6) . . ?
C30 C29 H29 126.6 . . ?
N11 C29 H29 126.6 . . ?
C29 C30 N12 106.9(6) . . ?
C29 C30 H30 126.5 . . ?
N12 C30 H30 126.5 . . ?
N12 C31 H31A 109.5 . . ?
N12 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N12 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N14 C32 N13 102.5(6) . . ?
N14 C32 Ir4 131.4(5) . . ?
N13 C32 Ir4 126.1(5) . . ?
N13 C33 H33A 109.5 . . ?
N13 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N13 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 N13 107.7(8) . . ?
C35 C34 H34 126.2 . . ?
N13 C34 H34 126.2 . . ?
C34 C35 N14 107.3(7) . . ?
C34 C35 H35 126.3 . . ?
N14 C35 H35 126.3 . . ?
N14 C36 H36A 109.5 . . ?
N14 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N14 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C61 B1 C53 111.0(5) . . ?
C61 B1 C45 103.2(5) . . ?
C53 B1 C45 113.7(6) . . ?
C61 B1 C37 112.5(6) . . ?
C53 B1 C37 104.7(5) . . ?
C45 B1 C37 112.1(5) . . ?
C38 C37 C42 115.5(6) . . ?
C38 C37 B1 123.2(6) . . ?
C42 C37 B1 120.9(6) . . ?
C39 C38 C37 122.6(7) . . ?
C39 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
C40 C39 C38 121.3(7) . . ?
C40 C39 C43 119.8(7) . . ?
C38 C39 C43 118.9(8) . . ?
C39 C40 C41 118.1(6) . . ?
C39 C40 H40 121.0 . . ?
C41 C40 H40 121.0 . . ?
C40 C41 C42 120.5(7) . . ?
C40 C41 C44 118.1(6) . . ?
C42 C41 C44 121.4(7) . . ?
C41 C42 C37 122.0(7) . . ?
C41 C42 H42 119.0 . . ?
C37 C42 H42 119.0 . . ?
F1 C43 F3 105.3(11) . . ?
F2B C43 F1B 108(3) . . ?
F1 C43 F2 107.5(14) . . ?
F3 C43 F2 103.4(11) . . ?
F2B C43 F3B 110.4(19) . . ?
F1B C43 F3B 103.2(18) . . ?
F2B C43 C39 121.3(18) . . ?
F1 C43 C39 117.4(12) . . ?
F3 C43 C39 114.4(9) . . ?
F1B C43 C39 105.5(16) . . ?
F2 C43 C39 107.7(11) . . ?
F3B C43 C39 107.3(12) . . ?
F6 C44 F4 110.5(7) . . ?
F6 C44 F5 105.5(7) . . ?
F4 C44 F5 102.5(6) . . ?
F6 C44 C41 114.0(6) . . ?
F4 C44 C41 112.4(7) . . ?
F5 C44 C41 111.1(6) . . ?
C46 C45 C50 115.5(6) . . ?
C46 C45 B1 122.3(6) . . ?
C50 C45 B1 121.9(6) . . ?
C45 C46 C47 122.4(7) . . ?
C45 C46 H46 118.8 . . ?
C47 C46 H46 118.8 . . ?
C48 C47 C46 120.9(7) . . ?
C48 C47 C51 120.3(7) . . ?
C46 C47 C51 118.7(7) . . ?
C47 C48 C49 117.7(6) . . ?
C47 C48 H48 121.1 . . ?
C49 C48 H48 121.1 . . ?
C50 C49 C48 120.8(6) . . ?
C50 C49 C52 121.0(6) . . ?
C48 C49 C52 118.2(6) . . ?
C49 C50 C45 122.6(6) . . ?
C49 C50 H50 118.7 . . ?
C45 C50 H50 118.7 . . ?
F7 C51 F9 105.4(8) . . ?
F7 C51 F8 105.8(8) . . ?
F9 C51 F8 107.3(8) . . ?
F7 C51 C47 110.9(8) . . ?
F9 C51 C47 113.5(7) . . ?
F8 C51 C47 113.4(7) . . ?
F12 C52 F10 105.7(8) . . ?
F12 C52 F11 107.0(6) . . ?
F10 C52 F11 104.1(6) . . ?
F12 C52 C49 114.4(6) . . ?
F10 C52 C49 113.1(6) . . ?
F11 C52 C49 111.7(6) . . ?
C54 C53 C58 115.4(6) . . ?
C54 C53 B1 125.8(6) . . ?
C58 C53 B1 118.7(6) . . ?
C53 C54 C55 122.6(6) . . ?
C53 C54 H54 118.7 . . ?
C55 C54 H54 118.7 . . ?
C56 C55 C54 121.0(7) . . ?
C56 C55 C59 118.2(6) . . ?
C54 C55 C59 120.8(6) . . ?
C55 C56 C57 117.7(6) . . ?
C55 C56 H56 121.1 . . ?
C57 C56 H56 121.1 . . ?
C58 C57 C56 120.5(6) . . ?
C58 C57 C60 120.7(7) . . ?
C56 C57 C60 118.8(6) . . ?
C57 C58 C53 122.8(7) . . ?
C57 C58 H58 118.6 . . ?
C53 C58 H58 118.6 . . ?
F14 C59 F15 106.6(6) . . ?
F14 C59 F13 105.8(6) . . ?
F15 C59 F13 105.8(6) . . ?
F14 C59 C55 112.7(6) . . ?
F15 C59 C55 112.6(6) . . ?
F13 C59 C55 112.7(6) . . ?
F16 C60 F18 108.2(10) . . ?
F18B C60 F16B 112.4(15) . . ?
F18B C60 F17B 111.6(15) . . ?
F16B C60 F17B 99.1(11) . . ?
F16 C60 F17 107.2(10) . . ?
F18 C60 F17 99.4(8) . . ?
F18B C60 C57 112.4(11) . . ?
F16 C60 C57 114.6(8) . . ?
F18 C60 C57 113.8(7) . . ?
F16B C60 C57 109.9(8) . . ?
F17B C60 C57 110.7(9) . . ?
F17 C60 C57 112.5(7) . . ?
C62 C61 C66 116.0(6) . . ?
C62 C61 B1 121.7(6) . . ?
C66 C61 B1 122.1(6) . . ?
C61 C62 C63 122.0(7) . . ?
C61 C62 H62 119.0 . . ?
C63 C62 H62 119.0 . . ?
C64 C63 C62 120.8(7) . . ?
C64 C63 C67 121.7(7) . . ?
C62 C63 C67 117.4(8) . . ?
C63 C64 C65 118.3(7) . . ?
C63 C64 H64 120.8 . . ?
C65 C64 H64 120.8 . . ?
C64 C65 C66 121.5(7) . . ?
C64 C65 C68 119.2(7) . . ?
C66 C65 C68 119.3(7) . . ?
C65 C66 C61 121.2(7) . . ?
C65 C66 H66 119.4 . . ?
C61 C66 H66 119.4 . . ?
F19B C67 F21B 103.9(11) . . ?
F19B C67 F20B 104.7(10) . . ?
F21B C67 F20B 105.9(10) . . ?
F20 C67 F21 139(2) . . ?
F20 C67 C63 124.0(15) . . ?
F19B C67 C63 114.9(9) . . ?
F21B C67 C63 115.1(9) . . ?
F20B C67 C63 111.4(9) . . ?
F21 C67 C63 97(2) . . ?
F20 C67 F19 89(2) . . ?
F21 C67 F19 83(3) . . ?
C63 C67 F19 95.9(11) . . ?
F23 C68 F24 110.3(12) . . ?
F22B C68 F24B 111.3(16) . . ?
F23 C68 F22 106.1(16) . . ?
F24 C68 F22 102.9(12) . . ?
F22B C68 F23B 102.4(18) . . ?
F24B C68 F23B 98.7(12) . . ?
F23 C68 C65 114.0(13) . . ?
F22B C68 C65 116.1(17) . . ?
F24 C68 C65 112.2(9) . . ?
F24B C68 C65 116.3(9) . . ?
F22 C68 C65 110.6(13) . . ?
F23B C68 C65 109.6(12) . . ?
C93 B2 C77 104.5(5) . . ?
C93 B2 C69 111.9(5) . . ?
C77 B2 C69 113.6(6) . . ?
C93 B2 C85 112.4(5) . . ?
C77 B2 C85 111.4(6) . . ?
C69 B2 C85 103.4(5) . . ?
C74 C69 C70 115.8(6) . . ?
C74 C69 B2 122.6(6) . . ?
C70 C69 B2 121.5(6) . . ?
C71 C70 C69 122.1(7) . . ?
C71 C70 H70 119.0 . . ?
C69 C70 H70 119.0 . . ?
C72 C71 C70 120.8(7) . . ?
C72 C71 C75 117.2(7) . . ?
C70 C71 C75 122.0(7) . . ?
C71 C72 C73 118.1(7) . . ?
C71 C72 H72 120.9 . . ?
C73 C72 H72 120.9 . . ?
C74 C73 C72 120.5(7) . . ?
C74 C73 C76 120.8(6) . . ?
C72 C73 C76 118.7(7) . . ?
C69 C74 C73 122.7(6) . . ?
C69 C74 H74 118.6 . . ?
C73 C74 H74 118.6 . . ?
F26B C75 F25B 105.6(16) . . ?
F27 C75 F25 106.5(15) . . ?
F26B C75 F27B 105(2) . . ?
F25B C75 F27B 108.0(15) . . ?
F27 C75 F26 107.9(19) . . ?
F25 C75 F26 102.0(14) . . ?
F27 C75 C71 118.1(13) . . ?
F26B C75 C71 117.0(16) . . ?
F25B C75 C71 111.6(14) . . ?
F25 C75 C71 113.3(14) . . ?
F27B C75 C71 109.0(11) . . ?
F26 C75 C71 107.7(13) . . ?
F30B C76 F28B 109.7(16) . . ?
F29 C76 F28 108.6(9) . . ?
F29 C76 F30 99.5(9) . . ?
F28 C76 F30 102.4(9) . . ?
F30B C76 F29B 103.5(15) . . ?
F28B C76 F29B 108.9(15) . . ?
F30B C76 C73 115.0(10) . . ?
F28B C76 C73 112.8(14) . . ?
F29 C76 C73 115.2(7) . . ?
F28 C76 C73 116.9(8) . . ?
F30 C76 C73 112.2(7) . . ?
F29B C76 C73 106.4(9) . . ?
C82 C77 C78 116.0(6) . . ?
C82 C77 B2 124.6(7) . . ?
C78 C77 B2 119.2(6) . . ?
C79 C78 C77 121.3(7) . . ?
C79 C78 H78 119.3 . . ?
C77 C78 H78 119.3 . . ?
C80 C79 C78 121.1(8) . . ?
C80 C79 C83 119.4(8) . . ?
C78 C79 C83 119.5(8) . . ?
C79 C80 C81 118.7(7) . . ?
C79 C80 H80 120.7 . . ?
C81 C80 H80 120.7 . . ?
C80 C81 C82 121.4(8) . . ?
C80 C81 C84 120.1(8) . . ?
C82 C81 C84 118.5(9) . . ?
C77 C82 C81 121.5(8) . . ?
C77 C82 H82 119.2 . . ?
C81 C82 H82 119.2 . . ?
F32 C84 F31 111.9(15) . . ?
F33B C84 F31B 104.6(19) . . ?
F32 C84 F33 106.7(11) . . ?
F31 C84 F33 105.0(13) . . ?
F33B C84 F32B 106.1(15) . . ?
F31B C84 F32B 93.9(17) . . ?
F32 C84 C81 111.7(9) . . ?
F31 C84 C81 111.3(13) . . ?
F33B C84 C81 118.8(17) . . ?
F31B C84 C81 113.1(15) . . ?
F33 C84 C81 109.9(11) . . ?
F32B C84 C81 116.9(10) . . ?
F35 C83 F34 103.9(10) . . ?
F34B C83 F35B 114.7(17) . . ?
F34B C83 F36B 107.4(17) . . ?
F35B C83 F36B 107.6(17) . . ?
F35 C83 F36 102.2(11) . . ?
F34 C83 F36 103.1(11) . . ?
F35 C83 C79 118.2(10) . . ?
F34B C83 C79 113.9(13) . . ?
F34 C83 C79 112.2(10) . . ?
F35B C83 C79 105.6(16) . . ?
F36B C83 C79 107.3(11) . . ?
F36 C83 C79 115.4(8) . . ?
C86 C85 C90 115.8(6) . . ?
C86 C85 B2 122.5(6) . . ?
C90 C85 B2 121.5(6) . . ?
C87 C86 C85 121.8(7) . . ?
C87 C86 H86 119.1 . . ?
C85 C86 H86 119.1 . . ?
C88 C87 C86 121.5(7) . . ?
C88 C87 C91 119.1(7) . . ?
C86 C87 C91 119.2(7) . . ?
C87 C88 C89 117.9(7) . . ?
C87 C88 H88 121.0 . . ?
C89 C88 H88 121.0 . . ?
C90 C89 C88 120.7(6) . . ?
C90 C89 C92 120.6(6) . . ?
C88 C89 C92 118.7(6) . . ?
C89 C90 C85 122.3(6) . . ?
C89 C90 H90 118.9 . . ?
C85 C90 H90 118.9 . . ?
F39 C91 F38 106.5(9) . . ?
F39 C91 F37 108.0(8) . . ?
F38 C91 F37 108.0(8) . . ?
F39 C91 C87 113.4(8) . . ?
F38 C91 C87 111.3(8) . . ?
F37 C91 C87 109.4(8) . . ?
F40 C92 F41 110.2(19) . . ?
F40 C92 F42 103.7(17) . . ?
F41 C92 F42 104.1(14) . . ?
F40B C92 F42B 107.1(12) . . ?
F40B C92 F41B 106.6(12) . . ?
F42B C92 F41B 105.5(9) . . ?
F40 C92 C89 114(2) . . ?
F41 C92 C89 114.1(13) . . ?
F40B C92 C89 113.6(12) . . ?
F42 C92 C89 109.9(12) . . ?
F42B C92 C89 111.9(9) . . ?
F41B C92 C89 111.6(9) . . ?
C94 C93 C98 114.4(6) . . ?
C94 C93 B2 124.9(6) . . ?
C98 C93 B2 120.6(6) . . ?
C93 C94 C95 123.0(7) . . ?
C93 C94 H94 118.5 . . ?
C95 C94 H94 118.5 . . ?
C96 C95 C94 120.7(7) . . ?
C96 C95 C99 120.6(7) . . ?
C94 C95 C99 118.7(7) . . ?
C95 C96 C97 118.7(6) . . ?
C95 C96 H96 120.6 . . ?
C97 C96 H96 120.6 . . ?
C96 C97 C98 119.9(6) . . ?
C96 C97 C100 120.8(6) . . ?
C98 C97 C100 119.3(7) . . ?
C97 C98 C93 123.3(7) . . ?
C97 C98 H98 118.4 . . ?
C93 C98 H98 118.4 . . ?
F45 C99 F43 106.7(7) . . ?
F45 C99 F44 107.1(8) . . ?
F43 C99 F44 105.9(6) . . ?
F45 C99 C95 112.3(6) . . ?
F43 C99 C95 112.9(7) . . ?
F44 C99 C95 111.5(7) . . ?
F47 C100 F46 114.9(18) . . ?
F48B C100 F46B 106.1(11) . . ?
F48B C100 F47B 100.3(10) . . ?
F46B C100 F47B 102.2(14) . . ?
F47 C100 F48 103.5(12) . . ?
F46 C100 F48 106.7(11) . . ?
F47 C100 C97 114.6(9) . . ?
F46 C100 C97 111.3(16) . . ?
F48B C100 C97 118.4(8) . . ?
F46B C100 C97 117.8(14) . . ?
F47B C100 C97 109.5(8) . . ?
F48 C100 C97 104.7(8) . . ?
C106 C101 C102 122.9(10) . . ?
C106 C101 H101 118.6 . . ?
C102 C101 H101 118.6 . . ?
C101 C102 C103 119.4(9) . . ?
C101 C102 H102 120.3 . . ?
C103 C102 H102 120.3 . . ?
C104 C103 C102 116.4(10) . . ?
C104 C103 H103 121.8 . . ?
C102 C103 H103 121.8 . . ?
C103 C104 C105 122.6(10) . . ?
C103 C104 H104 118.7 . . ?
C105 C104 H104 118.7 . . ?
C106 C105 C104 119.2(9) . . ?
C106 C105 H105 120.4 . . ?
C104 C105 H105 120.4 . . ?
C101 C106 C105 119.4(10) . . ?
C101 C106 H106 120.3 . . ?
C105 C106 H106 120.3 . . ?
C108 C107 C109 122.3(12) . 2_676 ?
C108 C107 H107 118.9 . . ?
C109 C107 H107 118.9 2_676 . ?
C109 C108 C107 119.1(13) . . ?
C109 C108 H108 120.4 . . ?
C107 C108 H108 120.4 . . ?
C108 C109 C107 118.6(12) . 2_676 ?
C108 C109 H109 120.7 . . ?
C107 C109 H109 120.7 2_676 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C2 N2 1.7(8) . . . . ?
C3 N1 C2 N2 174.0(7) . . . . ?
C4 N1 C2 Ir1 175.8(6) . . . . ?
C3 N1 C2 Ir1 -11.9(12) . . . . ?
C5 N2 C2 N1 -2.2(8) . . . . ?
C6 N2 C2 N1 -177.9(7) . . . . ?
C5 N2 C2 Ir1 -176.8(6) . . . . ?
C6 N2 C2 Ir1 7.5(11) . . . . ?
C2 N1 C4 C5 -0.7(9) . . . . ?
C3 N1 C4 C5 -173.6(7) . . . . ?
N1 C4 C5 N2 -0.6(9) . . . . ?
C2 N2 C5 C4 1.8(10) . . . . ?
C6 N2 C5 C4 177.7(7) . . . . ?
C9 N3 C7 N4 1.1(8) . . . . ?
C8 N3 C7 N4 -175.3(7) . . . . ?
C9 N3 C7 Ir2 -179.2(6) . . . . ?
C8 N3 C7 Ir2 4.4(11) . . . . ?
C10 N4 C7 N3 -1.1(8) . . . . ?
C11 N4 C7 N3 177.7(7) . . . . ?
C10 N4 C7 Ir2 179.2(6) . . . . ?
C11 N4 C7 Ir2 -2.1(11) . . . . ?
C7 N3 C9 C10 -0.7(10) . . . . ?
C8 N3 C9 C10 175.8(8) . . . . ?
N3 C9 C10 N4 0.0(10) . . . . ?
C7 N4 C10 C9 0.7(10) . . . . ?
C11 N4 C10 C9 -178.1(8) . . . . ?
C15 N6 C12 N5 -2.7(8) . . . . ?
C16 N6 C12 N5 -178.6(6) . . . . ?
C15 N6 C12 Ir2 177.4(5) . . . . ?
C16 N6 C12 Ir2 1.5(10) . . . . ?
C14 N5 C12 N6 2.4(8) . . . . ?
C13 N5 C12 N6 -174.0(7) . . . . ?
C14 N5 C12 Ir2 -177.7(5) . . . . ?
C13 N5 C12 Ir2 5.9(10) . . . . ?
C12 N5 C14 C15 -1.2(10) . . . . ?
C13 N5 C14 C15 175.3(7) . . . . ?
N5 C14 C15 N6 -0.5(10) . . . . ?
C12 N6 C15 C14 2.1(10) . . . . ?
C16 N6 C15 C14 178.2(7) . . . . ?
C20 N8 C17 N7 1.6(7) . . . . ?
C21 N8 C17 N7 175.2(6) . . . . ?
C20 N8 C17 Ir3 -175.4(5) . . . . ?
C21 N8 C17 Ir3 -1.8(10) . . . . ?
C19 N7 C17 N8 -1.3(7) . . . . ?
C18 N7 C17 N8 -179.6(6) . . . . ?
C19 N7 C17 Ir3 175.7(5) . . . . ?
C18 N7 C17 Ir3 -2.6(9) . . . . ?
C17 N7 C19 C20 0.6(8) . . . . ?
C18 N7 C19 C20 179.0(6) . . . . ?
N7 C19 C20 N8 0.4(8) . . . . ?
C17 N8 C20 C19 -1.3(8) . . . . ?
C21 N8 C20 C19 -175.0(6) . . . . ?
C25 N10 C22 N9 -1.0(7) . . . . ?
C26 N10 C22 N9 178.7(6) . . . . ?
C25 N10 C22 Ir3 175.5(4) . . . . ?
C26 N10 C22 Ir3 -4.8(9) . . . . ?
C24 N9 C22 N10 0.5(7) . . . . ?
C23 N9 C22 N10 -179.5(6) . . . . ?
C24 N9 C22 Ir3 -175.9(5) . . . . ?
C23 N9 C22 Ir3 4.2(10) . . . . ?
C22 N9 C24 C25 0.3(7) . . . . ?
C23 N9 C24 C25 -179.8(6) . . . . ?
N9 C24 C25 N10 -0.9(7) . . . . ?
C22 N10 C25 C24 1.2(7) . . . . ?
C26 N10 C25 C24 -178.5(6) . . . . ?
C30 N12 C27 N11 -0.6(8) . . . . ?
C31 N12 C27 N11 177.9(7) . . . . ?
C30 N12 C27 Ir4 -177.0(6) . . . . ?
C31 N12 C27 Ir4 1.5(11) . . . . ?
C29 N11 C27 N12 0.9(8) . . . . ?
C28 N11 C27 N12 -179.7(7) . . . . ?
C29 N11 C27 Ir4 177.4(5) . . . . ?
C28 N11 C27 Ir4 -3.2(11) . . . . ?
C27 N11 C29 C30 -0.9(9) . . . . ?
C28 N11 C29 C30 179.7(7) . . . . ?
N11 C29 C30 N12 0.5(9) . . . . ?
C27 N12 C30 C29 0.1(9) . . . . ?
C31 N12 C30 C29 -178.5(7) . . . . ?
C35 N14 C32 N13 -2.1(9) . . . . ?
C36 N14 C32 N13 -175.5(7) . . . . ?
C35 N14 C32 Ir4 178.6(6) . . . . ?
C36 N14 C32 Ir4 5.2(11) . . . . ?
C34 N13 C32 N14 2.3(9) . . . . ?
C33 N13 C32 N14 -180.0(7) . . . . ?
C34 N13 C32 Ir4 -178.4(6) . . . . ?
C33 N13 C32 Ir4 -0.7(11) . . . . ?
C32 N13 C34 C35 -1.7(12) . . . . ?
C33 N13 C34 C35 -179.5(9) . . . . ?
N13 C34 C35 N14 0.3(12) . . . . ?
C32 N14 C35 C34 1.2(11) . . . . ?
C36 N14 C35 C34 175.0(8) . . . . ?
C61 B1 C37 C38 27.7(8) . . . . ?
C53 B1 C37 C38 -92.9(7) . . . . ?
C45 B1 C37 C38 143.4(6) . . . . ?
C61 B1 C37 C42 -160.0(6) . . . . ?
C53 B1 C37 C42 79.4(7) . . . . ?
C45 B1 C37 C42 -44.3(8) . . . . ?
C42 C37 C38 C39 1.1(10) . . . . ?
B1 C37 C38 C39 173.8(7) . . . . ?
C37 C38 C39 C40 -0.8(12) . . . . ?
C37 C38 C39 C43 -179.9(8) . . . . ?
C38 C39 C40 C41 -0.1(11) . . . . ?
C43 C39 C40 C41 179.0(8) . . . . ?
C39 C40 C41 C42 0.7(10) . . . . ?
C39 C40 C41 C44 -176.9(7) . . . . ?
C40 C41 C42 C37 -0.4(10) . . . . ?
C44 C41 C42 C37 177.2(6) . . . . ?
C38 C37 C42 C41 -0.5(9) . . . . ?
B1 C37 C42 C41 -173.4(6) . . . . ?
C40 C39 C43 F2B -134(2) . . . . ?
C38 C39 C43 F2B 45(2) . . . . ?
C40 C39 C43 F1 12.9(17) . . . . ?
C38 C39 C43 F1 -168.0(12) . . . . ?
C40 C39 C43 F3 137.1(10) . . . . ?
C38 C39 C43 F3 -43.8(13) . . . . ?
C40 C39 C43 F1B -11.3(19) . . . . ?
C38 C39 C43 F1B 167.8(17) . . . . ?
C40 C39 C43 F2 -108.5(11) . . . . ?
C38 C39 C43 F2 70.6(13) . . . . ?
C40 C39 C43 F3B 98.2(15) . . . . ?
C38 C39 C43 F3B -82.6(15) . . . . ?
C40 C41 C44 F6 -178.1(7) . . . . ?
C42 C41 C44 F6 4.3(10) . . . . ?
C40 C41 C44 F4 -51.4(9) . . . . ?
C42 C41 C44 F4 131.0(7) . . . . ?
C40 C41 C44 F5 62.8(9) . . . . ?
C42 C41 C44 F5 -114.8(7) . . . . ?
C61 B1 C45 C46 97.0(7) . . . . ?
C53 B1 C45 C46 -142.7(6) . . . . ?
C37 B1 C45 C46 -24.2(9) . . . . ?
C61 B1 C45 C50 -76.0(7) . . . . ?
C53 B1 C45 C50 44.3(8) . . . . ?
C37 B1 C45 C50 162.7(6) . . . . ?
C50 C45 C46 C47 0.3(11) . . . . ?
B1 C45 C46 C47 -173.2(7) . . . . ?
C45 C46 C47 C48 -0.4(13) . . . . ?
C45 C46 C47 C51 -176.7(8) . . . . ?
C46 C47 C48 C49 -0.6(13) . . . . ?
C51 C47 C48 C49 175.7(8) . . . . ?
C47 C48 C49 C50 1.5(12) . . . . ?
C47 C48 C49 C52 -177.7(7) . . . . ?
C48 C49 C50 C45 -1.7(11) . . . . ?
C52 C49 C50 C45 177.5(6) . . . . ?
C46 C45 C50 C49 0.7(10) . . . . ?
B1 C45 C50 C49 174.2(6) . . . . ?
C48 C47 C51 F7 -85.6(10) . . . . ?
C46 C47 C51 F7 90.7(10) . . . . ?
C48 C47 C51 F9 156.0(9) . . . . ?
C46 C47 C51 F9 -27.7(13) . . . . ?
C48 C47 C51 F8 33.2(14) . . . . ?
C46 C47 C51 F8 -150.4(8) . . . . ?
C50 C49 C52 F12 4.7(11) . . . . ?
C48 C49 C52 F12 -176.1(7) . . . . ?
C50 C49 C52 F10 -116.3(8) . . . . ?
C48 C49 C52 F10 62.8(9) . . . . ?
C50 C49 C52 F11 126.5(7) . . . . ?
C48 C49 C52 F11 -54.3(9) . . . . ?
C61 B1 C53 C54 133.3(6) . . . . ?
C45 B1 C53 C54 17.5(9) . . . . ?
C37 B1 C53 C54 -105.1(7) . . . . ?
C61 B1 C53 C58 -49.4(8) . . . . ?
C45 B1 C53 C58 -165.2(5) . . . . ?
C37 B1 C53 C58 72.2(7) . . . . ?
C58 C53 C54 C55 1.5(9) . . . . ?
B1 C53 C54 C55 178.9(6) . . . . ?
C53 C54 C55 C56 -0.9(10) . . . . ?
C53 C54 C55 C59 -177.2(6) . . . . ?
C54 C55 C56 C57 -1.0(10) . . . . ?
C59 C55 C56 C57 175.4(6) . . . . ?
C55 C56 C57 C58 2.2(10) . . . . ?
C55 C56 C57 C60 -176.8(6) . . . . ?
C56 C57 C58 C53 -1.5(10) . . . . ?
C60 C57 C58 C53 177.4(6) . . . . ?
C54 C53 C58 C57 -0.3(9) . . . . ?
B1 C53 C58 C57 -177.9(6) . . . . ?
C56 C55 C59 F14 -87.7(8) . . . . ?
C54 C55 C59 F14 88.7(8) . . . . ?
C56 C55 C59 F15 32.9(9) . . . . ?
C54 C55 C59 F15 -150.7(6) . . . . ?
C56 C55 C59 F13 152.6(6) . . . . ?
C54 C55 C59 F13 -31.0(9) . . . . ?
C58 C57 C60 F18B 85.2(17) . . . . ?
C56 C57 C60 F18B -95.8(17) . . . . ?
C58 C57 C60 F16 -100.7(12) . . . . ?
C56 C57 C60 F16 78.3(13) . . . . ?
C58 C57 C60 F18 24.5(12) . . . . ?
C56 C57 C60 F18 -156.5(9) . . . . ?
C58 C57 C60 F16B -40.8(12) . . . . ?
C56 C57 C60 F16B 138.1(10) . . . . ?
C58 C57 C60 F17B -149.3(10) . . . . ?
C56 C57 C60 F17B 29.7(13) . . . . ?
C58 C57 C60 F17 136.6(8) . . . . ?
C56 C57 C60 F17 -44.5(10) . . . . ?
C53 B1 C61 C62 156.4(6) . . . . ?
C45 B1 C61 C62 -81.4(7) . . . . ?
C37 B1 C61 C62 39.5(8) . . . . ?
C53 B1 C61 C66 -28.8(8) . . . . ?
C45 B1 C61 C66 93.3(7) . . . . ?
C37 B1 C61 C66 -145.7(6) . . . . ?
C66 C61 C62 C63 1.7(11) . . . . ?
B1 C61 C62 C63 176.7(7) . . . . ?
C61 C62 C63 C64 -1.4(13) . . . . ?
C61 C62 C63 C67 175.7(8) . . . . ?
C62 C63 C64 C65 0.1(12) . . . . ?
C67 C63 C64 C65 -176.9(9) . . . . ?
C63 C64 C65 C66 0.8(11) . . . . ?
C63 C64 C65 C68 -179.9(8) . . . . ?
C64 C65 C66 C61 -0.5(11) . . . . ?
C68 C65 C66 C61 -179.8(7) . . . . ?
C62 C61 C66 C65 -0.8(10) . . . . ?
B1 C61 C66 C65 -175.8(6) . . . . ?
C64 C63 C67 F20 -164(3) . . . . ?
C62 C63 C67 F20 19(3) . . . . ?
C64 C63 C67 F19B 126.7(10) . . . . ?
C62 C63 C67 F19B -50.4(13) . . . . ?
C64 C63 C67 F21B 6.1(16) . . . . ?
C62 C63 C67 F21B -171.1(11) . . . . ?
C64 C63 C67 F20B -114.4(11) . . . . ?
C62 C63 C67 F20B 68.5(13) . . . . ?
C64 C63 C67 F21 12(3) . . . . ?
C62 C63 C67 F21 -165(3) . . . . ?
C64 C63 C67 F19 -71.5(14) . . . . ?
C62 C63 C67 F19 111.3(13) . . . . ?
C64 C65 C68 F23 -88.1(12) . . . . ?
C66 C65 C68 F23 91.2(13) . . . . ?
C64 C65 C68 F22B 51.2(16) . . . . ?
C66 C65 C68 F22B -129.5(14) . . . . ?
C64 C65 C68 F24 145.6(9) . . . . ?
C66 C65 C68 F24 -35.1(12) . . . . ?
C64 C65 C68 F24B -174.9(11) . . . . ?
C66 C65 C68 F24B 4.4(14) . . . . ?
C64 C65 C68 F22 31.4(14) . . . . ?
C66 C65 C68 F22 -149.3(11) . . . . ?
C64 C65 C68 F23B -64.2(12) . . . . ?
C66 C65 C68 F23B 115.1(11) . . . . ?
C93 B2 C69 C74 -23.4(8) . . . . ?
C77 B2 C69 C74 -141.4(6) . . . . ?
C85 B2 C69 C74 97.8(7) . . . . ?
C93 B2 C69 C70 160.8(6) . . . . ?
C77 B2 C69 C70 42.8(8) . . . . ?
C85 B2 C69 C70 -78.0(7) . . . . ?
C74 C69 C70 C71 0.6(9) . . . . ?
B2 C69 C70 C71 176.7(6) . . . . ?
C69 C70 C71 C72 -0.3(11) . . . . ?
C69 C70 C71 C75 -179.8(7) . . . . ?
C70 C71 C72 C73 0.1(11) . . . . ?
C75 C71 C72 C73 179.6(7) . . . . ?
C71 C72 C73 C74 -0.2(10) . . . . ?
C71 C72 C73 C76 178.3(7) . . . . ?
C70 C69 C74 C73 -0.8(9) . . . . ?
B2 C69 C74 C73 -176.8(6) . . . . ?
C72 C73 C74 C69 0.6(10) . . . . ?
C76 C73 C74 C69 -177.9(6) . . . . ?
C72 C71 C75 F27 165.3(13) . . . . ?
C70 C71 C75 F27 -15.1(16) . . . . ?
C72 C71 C75 F26B -56.3(17) . . . . ?
C70 C71 C75 F26B 123.3(16) . . . . ?
C72 C71 C75 F25B 65.5(14) . . . . ?
C70 C71 C75 F25B -114.9(13) . . . . ?
C72 C71 C75 F25 39.8(13) . . . . ?
C70 C71 C75 F25 -140.6(11) . . . . ?
C72 C71 C75 F27B -175.3(11) . . . . ?
C70 C71 C75 F27B 4.3(14) . . . . ?
C72 C71 C75 F26 -72.2(14) . . . . ?
C70 C71 C75 F26 107.4(13) . . . . ?
C74 C73 C76 F30B -28.3(16) . . . . ?
C72 C73 C76 F30B 153.2(14) . . . . ?
C74 C73 C76 F28B -155.1(14) . . . . ?
C72 C73 C76 F28B 26.4(16) . . . . ?
C74 C73 C76 F29 38.7(12) . . . . ?
C72 C73 C76 F29 -139.8(9) . . . . ?
C74 C73 C76 F28 168.0(8) . . . . ?
C72 C73 C76 F28 -10.5(12) . . . . ?
C74 C73 C76 F30 -74.1(10) . . . . ?
C72 C73 C76 F30 107.4(9) . . . . ?
C74 C73 C76 F29B 85.6(12) . . . . ?
C72 C73 C76 F29B -92.9(12) . . . . ?
C93 B2 C77 C82 -99.9(7) . . . . ?
C69 B2 C77 C82 22.3(9) . . . . ?
C85 B2 C77 C82 138.5(6) . . . . ?
C93 B2 C77 C78 74.4(7) . . . . ?
C69 B2 C77 C78 -163.4(6) . . . . ?
C85 B2 C77 C78 -47.1(8) . . . . ?
C82 C77 C78 C79 -1.8(10) . . . . ?
B2 C77 C78 C79 -176.6(6) . . . . ?
C77 C78 C79 C80 0.8(11) . . . . ?
C77 C78 C79 C83 178.8(7) . . . . ?
C78 C79 C80 C81 0.0(12) . . . . ?
C83 C79 C80 C81 -178.0(8) . . . . ?
C79 C80 C81 C82 0.4(12) . . . . ?
C79 C80 C81 C84 -178.2(8) . . . . ?
C78 C77 C82 C81 2.1(10) . . . . ?
B2 C77 C82 C81 176.6(6) . . . . ?
C80 C81 C82 C77 -1.5(11) . . . . ?
C84 C81 C82 C77 177.1(7) . . . . ?
C80 C81 C84 F32 115.5(12) . . . . ?
C82 C81 C84 F32 -63.1(13) . . . . ?
C80 C81 C84 F31 -118.6(12) . . . . ?
C82 C81 C84 F31 62.8(13) . . . . ?
C80 C81 C84 F33B 27.1(16) . . . . ?
C82 C81 C84 F33B -151.5(13) . . . . ?
C80 C81 C84 F31B -96.2(16) . . . . ?
C82 C81 C84 F31B 85.2(15) . . . . ?
C80 C81 C84 F33 -2.7(13) . . . . ?
C82 C81 C84 F33 178.7(10) . . . . ?
C80 C81 C84 F32B 156.4(12) . . . . ?
C82 C81 C84 F32B -22.2(15) . . . . ?
C80 C79 C83 F35 -45.3(14) . . . . ?
C78 C79 C83 F35 136.7(10) . . . . ?
C80 C79 C83 F34B 117.0(15) . . . . ?
C78 C79 C83 F34B -61.0(17) . . . . ?
C80 C79 C83 F34 75.6(12) . . . . ?
C78 C79 C83 F34 -102.4(11) . . . . ?
C80 C79 C83 F35B -9.7(17) . . . . ?
C78 C79 C83 F35B 172.3(14) . . . . ?
C80 C79 C83 F36B -124.3(13) . . . . ?
C78 C79 C83 F36B 57.7(14) . . . . ?
C80 C79 C83 F36 -166.6(10) . . . . ?
C78 C79 C83 F36 15.4(14) . . . . ?
C93 B2 C85 C86 -145.7(6) . . . . ?
C77 B2 C85 C86 -28.8(9) . . . . ?
C69 B2 C85 C86 93.5(7) . . . . ?
C93 B2 C85 C90 40.2(9) . . . . ?
C77 B2 C85 C90 157.0(6) . . . . ?
C69 B2 C85 C90 -80.6(7) . . . . ?
C90 C85 C86 C87 1.4(11) . . . . ?
B2 C85 C86 C87 -173.1(7) . . . . ?
C85 C86 C87 C88 -1.5(13) . . . . ?
C85 C86 C87 C91 -176.8(8) . . . . ?
C86 C87 C88 C89 0.6(13) . . . . ?
C91 C87 C88 C89 175.9(8) . . . . ?
C87 C88 C89 C90 0.3(12) . . . . ?
C87 C88 C89 C92 -178.9(8) . . . . ?
C88 C89 C90 C85 -0.3(11) . . . . ?
C92 C89 C90 C85 178.8(7) . . . . ?
C86 C85 C90 C89 -0.5(10) . . . . ?
B2 C85 C90 C89 174.0(6) . . . . ?
C88 C87 C91 F39 160.8(9) . . . . ?
C86 C87 C91 F39 -23.8(13) . . . . ?
C88 C87 C91 F38 -79.1(11) . . . . ?
C86 C87 C91 F38 96.4(10) . . . . ?
C88 C87 C91 F37 40.2(13) . . . . ?
C86 C87 C91 F37 -144.4(8) . . . . ?
C90 C89 C92 F40 8.4(16) . . . . ?
C88 C89 C92 F40 -172.5(14) . . . . ?
C90 C89 C92 F41 136.2(12) . . . . ?
C88 C89 C92 F41 -44.7(14) . . . . ?
C90 C89 C92 F40B -15.2(13) . . . . ?
C88 C89 C92 F40B 163.9(10) . . . . ?
C90 C89 C92 F42 -107.4(12) . . . . ?
C88 C89 C92 F42 71.8(13) . . . . ?
C90 C89 C92 F42B -136.7(8) . . . . ?
C88 C89 C92 F42B 42.5(11) . . . . ?
C90 C89 C92 F41B 105.3(9) . . . . ?
C88 C89 C92 F41B -75.6(11) . . . . ?
C77 B2 C93 C94 -95.1(7) . . . . ?
C69 B2 C93 C94 141.6(6) . . . . ?
C85 B2 C93 C94 25.8(9) . . . . ?
C77 B2 C93 C98 80.9(7) . . . . ?
C69 B2 C93 C98 -42.4(8) . . . . ?
C85 B2 C93 C98 -158.2(6) . . . . ?
C98 C93 C94 C95 0.9(9) . . . . ?
B2 C93 C94 C95 177.1(6) . . . . ?
C93 C94 C95 C96 0.3(10) . . . . ?
C93 C94 C95 C99 178.2(6) . . . . ?
C94 C95 C96 C97 -0.5(10) . . . . ?
C99 C95 C96 C97 -178.4(7) . . . . ?
C95 C96 C97 C98 -0.6(10) . . . . ?
C95 C96 C97 C100 176.5(7) . . . . ?
C96 C97 C98 C93 1.9(10) . . . . ?
C100 C97 C98 C93 -175.2(6) . . . . ?
C94 C93 C98 C97 -2.0(9) . . . . ?
B2 C93 C98 C97 -178.4(6) . . . . ?
C96 C95 C99 F45 131.1(8) . . . . ?
C94 C95 C99 F45 -46.8(10) . . . . ?
C96 C95 C99 F43 10.4(10) . . . . ?
C94 C95 C99 F43 -167.5(6) . . . . ?
C96 C95 C99 F44 -108.7(8) . . . . ?
C94 C95 C99 F44 73.3(9) . . . . ?
C96 C97 C100 F47 -129.2(12) . . . . ?
C98 C97 C100 F47 47.9(13) . . . . ?
C96 C97 C100 F46 3.2(15) . . . . ?
C98 C97 C100 F46 -179.7(12) . . . . ?
C96 C97 C100 F48B 155.0(10) . . . . ?
C98 C97 C100 F48B -27.9(12) . . . . ?
C96 C97 C100 F46B 25.2(14) . . . . ?
C98 C97 C100 F46B -157.7(11) . . . . ?
C96 C97 C100 F47B -91.0(10) . . . . ?
C98 C97 C100 F47B 86.1(10) . . . . ?
C96 C97 C100 F48 118.1(10) . . . . ?
C98 C97 C100 F48 -64.8(10) . . . . ?
C106 C101 C102 C103 2.6(16) . . . . ?
C101 C102 C103 C104 -0.3(15) . . . . ?
C102 C103 C104 C105 -1.1(15) . . . . ?
C103 C104 C105 C106 0.3(15) . . . . ?
C102 C101 C106 C105 -3.4(16) . . . . ?
C104 C105 C106 C101 2.0(15) . . . . ?
C109 C107 C108 C109 1.9(18) 2_676 . . . ?
C107 C108 C109 C107 -1.8(18) . . . 2_676 ?

_refine_diff_density_max         2.520
_refine_diff_density_min         -2.031
_refine_diff_density_rms         0.167

_shelxl_version_number           2014/6



_exptl_crystal_recrystallization_method 'Diffusion in gel matrix'
####################################################################### 
# 
# 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_gel
_database_code_depnum_ccdc_archive 'CCDC 1410899'
_audit_update_record             
;
2015-07-06 deposited with the CCDC.
2015-09-25 downloaded from the CCDC.
;

#=========================================================================
# Data for compound 4 (local labelling gel_a)
#========================================================================= 

# start Validation Reply Form


_vrf_PLAT973_gel                 
;
PROBLEM: Check Calcd Negative Residual Density  
RESPONSE: This unusually number of negative residual density around the
four heavy Ir atoms and some of the W nuclei may arise from a combination
of several reasons: (i) the overall quality of the crystal is poor, as 
explained in RINTA01. (ii) the crystal contains large accessible voids
(around 20% of the total volume) that seems to be filled with water
molecules. This also could favor some disorder on the Keggin anion,
which has been previously found to be easily disordered over several
positions. However, in our model, we were unable to model any clear
disorder on the POM. (iii) Initial analysis of the X-Ray diffraction
images suggests potential twinning present in the crystals, which would
also be consistent with the fact that they grow as small flowers whose
tiny leaves need to be cut for X-Ray analysis. However, although several
small twinned set of data could be separated from the main data using
TwinSolve software, this did not improve the model, even poorer 
statistical parameters were obtained. We believe that the number of 
negative residual density peaks around some of the heavy scatterers is due
to the potential combination of these issues. However, the structure
solution and refinement are unambiguous and fully consistent with
the spectroscopic characterization of the compound. The final model 
is of a reasonable quality.
;


_vrf_RINTA01_gel                 
;
PROBLEM: The value of Rint is greater than 0.18  
RESPONSE: The quality of the data was poor due to the low crystal quality. 
The crystals were grown as tiny flowers inside an agarose gel. Those 
crystals had to be manually cut to very small thin leaves 
(ca. 0.05 x 0.03 x 0.01mm). The crystals were very weakly diffracting,
even using a very bright microfocus rotating anode X-Ray source. Thus a
large proportion of essentially "unobserved" reflections are being used 
in the refinement.  Attempts to grow single crystals of higher quality 
were unsuccessful, using both conventional and more sophisticated 
crystallization techniques. This could be in part due to the excess 
glycerol, lactate and other polar organic compounds present in solution
with the cluster and that could not be removed from the mixture. In fact,
and as discussed in the manuscript, we could only obtain the small 
crystals that have been analyzed here by the precise choice of the 
counteranion (Keggin POM) and the crystallization matrix 
agarose hydrogel). However, the structure solution and refinement are
unambiguous and fully consistent with the spectroscopic characterization
of the compound. The final model is of a reasonable quality.
;

_vrf_PLAT020_gel                 
;
PROBLEM: The value of Rint is greater than 0.12 .........  
RESPONSE: Same as RINTA01
;
_vrf_PLAT342_gel                 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0357 Ang  
RESPONSE: The low bond precision on C-C bonds is again due to the low
quality of the X-Ray data. See RINTA01.
;

_vrf_RFACG01_gel                 
;
PROBLEM: The value of the R factor is > 0.10  
RESPONSE: Same as RINTA01. Although the overall quality of the data is 
poor and the structure contains big solvent voids, the R factor is only
slightly higher than 0.10, being 0.108. As mentioned before the 
structure solution and refinement are unambiguous and fully consistent
with the spectroscopic characterization of the compound. The final
model is of a reasonable quality.
;

_vrf_RFACR01_gel                 
;
PROBLEM: The value of the weighted R factor is > 0.25  
RESPONSE: Same as RFACG01.
;

_vrf_PLAT082_gel                 
;
PROBLEM: High R1 Value .....................       0.11 Report  
RESPONSE: Same as RFACG01.
;

_vrf_PLAT084_gel                 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ..........       0.34 Report  
RESPONSE: Same as RFACG01.
;

_vrf_PLAT910_gel                 
;
PROBLEM: Missing # of FCF Reflections Below Th(Min) .....     14 Report  
RESPONSE: Theta min = 3.0. This is the reason for the missing reflections
at low angle. It is not possible to increase the distance from the
crystal to the detector in this instrument, so we could not
collect useful additional images to overcome this alert. However this does
not present a problem since the high number of independent reflections
(9370) collected and the high data/parameter ratio (ca. 15).
.
;

_vrf_PLAT041_gel                 
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check
RESPONSE: The reason of the difference between reported and calculated molecular
weights is due to the atoms belonging to the highly disordered H2O solvent
molecules,that have not been located whithin the Fourier electron density map.
Instead,they have been treated as a diffuse contribution to the overall
scattering without specific atom positions by SQUEEZE/PLATON.
;


_vrf_PLAT068_gel                 
;
PROBLEM: Reported F000 Differs from Calcd (or Missing)...     Please Check 
RESPONSE: Same as PLAT041.
;


_vrf_CHEMW03_gel                 
;
PROBLEM: The ratio of given/expected molecular weight as... range 0.90 <> 1.10
RESPONSE: The reason of the difference between reported and calculated molecular
weights is due to the atoms belonging to the highly disordered solvent
molecules,that have not been located whithin the Fourier electron density map.
Instead,they have been treated as a diffuse contribution to the overall
scattering without specific atom positions by SQUEEZE/PLATON.
;

_vrf_PLAT234_gel                 
;
PROBLEM: Large Hirshfeld Difference P1     --  O3      ..       0.21 Ang. 
RESPONSE: See PLAT974 and RINTA01.
;
_vrf_PLAT241_gel                 
;
PROBLEM: High      Ueq as Compared to Neighbors for W3 
RESPONSE: See PLAT974 and RINTA01.
;

_vrf_PLAT242_gel                 
;
PROBLEM: High      Ueq as Compared to Neighbors 
RESPONSE: See PLAT974 and RINTA01.
;

_vrf_PLAT906_gel                 
;
PROBLEM: Large K value in the Analysis of Variance  
RESPONSE: The large K value is probably a result of the very low
intensities obtained at higher angles due to the tiny crystals were
weakly diffracting..
;

_vrf_PLAT413_gel                 
;
PROBLEM: Short Inter XH3 .. XHn    
RESPONSE: This short intermolecular H-H contacts involve
hydrogen atoms located in ideal calculated positions and thus 
susceptible to inaccuracies.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H74 Ir4 N21 O40 P W12'
_chemical_formula_weight         4495.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   11.7020(3)
_cell_length_b                   36.5532(8)
_cell_length_c                   22.0062(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.138(7)
_cell_angle_gamma                90.00
_cell_volume                     9359.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    30796
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      66.2

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7968
_exptl_absorpt_coefficient_mu    37.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.318
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private Communication'


_exptl_special_details           
; 
 'Rigaku SCX Mini, Rigaku Mercury275R CCD' 
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       
;
AFC11 (Left): Eulerian 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn944+ (2x2 bin mode)
;
_diffrn_detector_area_resol_mean 22.2222
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_reflns_number            223893
_diffrn_reflns_av_R_equivalents  0.1901
_diffrn_reflns_av_sigmaI/netI    0.1158
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         66.59
_reflns_number_total             16296
_reflns_number_gt                10011
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r12'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r12'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r12'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          SQUEEZE

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 -0.011 0.000 0.000 557 232 ' '
2 0.004 0.000 0.500 446 173 ' '
3 0.023 0.500 0.500 557 231 ' '
4 -0.005 0.500 1.000 446 172 ' '
_platon_squeeze_details          
;
The unit cell contains 80 water molecules which have been treated as a 
diffuse contribution to the overall scattering without specific atom positions
by SQUEEZE/PLATON. These solvent molecules are allocated in monodimensional 
channels (voids) along the [1 0 0] direction, occupying around 20% of the 
volume of the unit cell (ca. 2000 A3).
;


_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)+(0.2000P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16296
_refine_ls_number_parameters     1032
_refine_ls_number_restraints     704
_refine_ls_R_factor_all          0.1422
_refine_ls_R_factor_gt           0.1075
_refine_ls_wR_factor_ref         0.3353
_refine_ls_wR_factor_gt          0.3096
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.38491(10) 0.20742(3) 0.35720(6) 0.0709(3) Uani 1 1 d . . .
Ir2 Ir 0.22211(10) 0.16317(3) 0.30131(6) 0.0688(3) Uani 1 1 d . . .
Ir3 Ir 0.23482(12) 0.18701(3) 0.17327(6) 0.0786(4) Uani 1 1 d . . .
Ir4 Ir 0.43398(10) 0.16892(3) 0.24410(5) 0.0657(3) Uani 1 1 d . . .
N1 N 0.237(2) 0.2646(6) 0.4075(14) 0.106(7) Uani 1 1 d DU . .
N2 N 0.279(2) 0.2214(7) 0.4738(12) 0.097(6) Uani 1 1 d DU . .
N3 N 0.581(2) 0.2431(6) 0.4375(12) 0.100(7) Uani 1 1 d DU . .
N4 N 0.5863(19) 0.1817(6) 0.4450(12) 0.088(6) Uani 1 1 d DU . .
N5 N 0.057(2) 0.1674(7) 0.3981(10) 0.089(6) Uani 1 1 d DU . .
N6 N 0.0108(18) 0.2084(6) 0.3288(11) 0.086(5) Uani 1 1 d DU . .
N7 N 0.048(2) 0.1003(7) 0.2838(15) 0.115(8) Uani 1 1 d DU . .
N8 N 0.216(2) 0.0810(5) 0.3304(12) 0.100(7) Uani 1 1 d DU . .
N9 N 0.0163(17) 0.1872(5) 0.0830(10) 0.076(5) Uani 1 1 d DU . .
N10 N 0.074(3) 0.1322(5) 0.1051(12) 0.109(9) Uani 1 1 d DU . .
N11 N 0.345(2) 0.1944(6) 0.0568(9) 0.080(5) Uani 1 1 d DU . .
N12 N 0.365(3) 0.2430(6) 0.1075(12) 0.117(9) Uani 1 1 d DU . .
N13 N 0.619(2) 0.1747(6) 0.1563(10) 0.083(6) Uani 1 1 d DU . .
N14 N 0.6157(17) 0.2238(4) 0.2086(10) 0.074(5) Uani 1 1 d DU . .
N15 N 0.5215(17) 0.0901(4) 0.2476(13) 0.100(8) Uani 1 1 d DU . .
N16 N 0.6497(16) 0.1267(4) 0.2946(11) 0.080(6) Uani 1 1 d DU . .
C1 C 0.293(3) 0.2314(5) 0.4144(12) 0.092(8) Uani 1 1 d DU . .
C2 C 0.223(3) 0.2862(8) 0.3534(16) 0.129(12) Uani 1 1 d DU . .
H2A H 0.1418 0.2928 0.3441 0.193 Uiso 1 1 calc R . .
H2B H 0.2481 0.2721 0.3193 0.193 Uiso 1 1 calc R . .
H2C H 0.2692 0.3085 0.3595 0.193 Uiso 1 1 calc R . .
C3 C 0.186(3) 0.2710(12) 0.458(2) 0.120(10) Uani 1 1 d DU . .
H3 H 0.1403 0.2921 0.4629 0.144 Uiso 1 1 calc R . .
C4 C 0.205(4) 0.2456(12) 0.499(2) 0.130(11) Uani 1 1 d DU . .
H4 H 0.1759 0.2439 0.5376 0.156 Uiso 1 1 calc R . .
C5 C 0.329(4) 0.1900(10) 0.5058(17) 0.138(15) Uani 1 1 d DU . .
H5A H 0.3354 0.1700 0.4767 0.208 Uiso 1 1 calc R . .
H5B H 0.2792 0.1823 0.5367 0.208 Uiso 1 1 calc R . .
H5C H 0.4049 0.1964 0.5257 0.208 Uiso 1 1 calc R . .
C6 C 0.527(2) 0.2111(5) 0.4168(14) 0.084(7) Uani 1 1 d DU . .
C7 C 0.553(3) 0.2801(6) 0.4219(13) 0.103(9) Uani 1 1 d DU . .
H7A H 0.5288 0.2818 0.3780 0.155 Uiso 1 1 calc R . .
H7B H 0.6214 0.2955 0.4320 0.155 Uiso 1 1 calc R . .
H7C H 0.4912 0.2884 0.4450 0.155 Uiso 1 1 calc R . .
C8 C 0.685(3) 0.2313(11) 0.4734(18) 0.118(11) Uani 1 1 d DU . .
H8 H 0.7457 0.2472 0.4886 0.142 Uiso 1 1 calc R . .
C9 C 0.686(3) 0.1962(11) 0.4821(15) 0.107(9) Uani 1 1 d DU . .
H9 H 0.7410 0.1826 0.5077 0.128 Uiso 1 1 calc R . .
C10 C 0.555(2) 0.1443(6) 0.4349(14) 0.081(7) Uani 1 1 d DU . .
H10A H 0.4711 0.1420 0.4308 0.122 Uiso 1 1 calc R . .
H10B H 0.5881 0.1295 0.4696 0.122 Uiso 1 1 calc R . .
H10C H 0.5844 0.1356 0.3974 0.122 Uiso 1 1 calc R . .
C11 C 0.089(2) 0.1800(6) 0.3429(11) 0.078(6) Uani 1 1 d DU . .
C12 C 0.106(3) 0.1371(9) 0.4330(16) 0.113(11) Uani 1 1 d DU . .
H12A H 0.1853 0.1333 0.4241 0.170 Uiso 1 1 calc R . .
H12B H 0.0606 0.1151 0.4223 0.170 Uiso 1 1 calc R . .
H12C H 0.1051 0.1423 0.4767 0.170 Uiso 1 1 calc R . .
C13 C -0.034(3) 0.1887(10) 0.4151(16) 0.108(9) Uani 1 1 d DU . .
H13 H -0.0688 0.1859 0.4518 0.129 Uiso 1 1 calc R . .
C14 C -0.063(3) 0.2128(10) 0.3734(19) 0.120(11) Uani 1 1 d DU . .
H14 H -0.1228 0.2303 0.3734 0.144 Uiso 1 1 calc R . .
C15 C 0.009(3) 0.2300(9) 0.2752(16) 0.118(11) Uani 1 1 d DU . .
H15A H -0.0343 0.2171 0.2410 0.177 Uiso 1 1 calc R . .
H15B H 0.0874 0.2344 0.2658 0.177 Uiso 1 1 calc R . .
H15C H -0.0289 0.2534 0.2817 0.177 Uiso 1 1 calc R . .
C16 C 0.160(2) 0.1112(6) 0.3037(11) 0.087(7) Uani 1 1 d DU . .
C17 C -0.038(3) 0.1224(11) 0.2521(15) 0.119(10) Uani 1 1 d DU . .
H17A H -0.0652 0.1404 0.2804 0.178 Uiso 1 1 calc R . .
H17B H -0.1022 0.1070 0.2354 0.178 Uiso 1 1 calc R . .
H17C H -0.0060 0.1353 0.2186 0.178 Uiso 1 1 calc R . .
C18 C 0.039(4) 0.0636(9) 0.3047(18) 0.125(12) Uani 1 1 d DU . .
H18 H -0.0305 0.0497 0.3005 0.150 Uiso 1 1 calc R . .
C19 C 0.136(4) 0.0518(9) 0.3299(15) 0.118(11) Uani 1 1 d DU . .
H19 H 0.1517 0.0279 0.3454 0.142 Uiso 1 1 calc R . .
C20 C 0.324(3) 0.0797(7) 0.3673(15) 0.105(9) Uani 1 1 d DU . .
H20A H 0.3864 0.0816 0.3410 0.157 Uiso 1 1 calc R . .
H20B H 0.3310 0.0565 0.3897 0.157 Uiso 1 1 calc R . .
H20C H 0.3291 0.1001 0.3964 0.157 Uiso 1 1 calc R . .
C21 C 0.102(2) 0.1683(5) 0.1182(12) 0.081(7) Uani 1 1 d DU . .
C22 C 0.010(3) 0.2263(6) 0.0824(17) 0.101(9) Uani 1 1 d DU . .
H22A H 0.0704 0.2362 0.0598 0.151 Uiso 1 1 calc R . .
H22B H 0.0195 0.2355 0.1245 0.151 Uiso 1 1 calc R . .
H22C H -0.0655 0.2339 0.0625 0.151 Uiso 1 1 calc R . .
C23 C -0.054(3) 0.1627(8) 0.0482(17) 0.096(8) Uani 1 1 d DU . .
H23 H -0.1186 0.1683 0.0200 0.115 Uiso 1 1 calc R . .
C24 C -0.012(3) 0.1307(8) 0.0625(17) 0.106(10) Uani 1 1 d DU . .
H24 H -0.0407 0.1086 0.0440 0.128 Uiso 1 1 calc R . .
C25 C 0.135(3) 0.1008(8) 0.1307(18) 0.111(11) Uani 1 1 d DU . .
H25A H 0.1524 0.0844 0.0977 0.167 Uiso 1 1 calc R . .
H25B H 0.0879 0.0880 0.1580 0.167 Uiso 1 1 calc R . .
H25C H 0.2073 0.1087 0.1538 0.167 Uiso 1 1 calc R . .
C26 C 0.312(2) 0.2090(5) 0.1107(11) 0.082(6) Uani 1 1 d DU . .
C27 C 0.318(5) 0.1588(8) 0.0338(17) 0.139(14) Uani 1 1 d DU . .
H27A H 0.3125 0.1419 0.0679 0.208 Uiso 1 1 calc R . .
H27B H 0.3783 0.1505 0.0094 0.208 Uiso 1 1 calc R . .
H27C H 0.2442 0.1594 0.0080 0.208 Uiso 1 1 calc R . .
C28 C 0.426(2) 0.2136(9) 0.0246(14) 0.091(6) Uani 1 1 d DU . .
H28 H 0.4639 0.2063 -0.0093 0.110 Uiso 1 1 calc R . .
C29 C 0.431(4) 0.2442(8) 0.0554(18) 0.129(13) Uani 1 1 d DU . .
H29 H 0.4739 0.2649 0.0449 0.155 Uiso 1 1 calc R . .
C30 C 0.342(3) 0.2758(8) 0.1386(19) 0.122(11) Uani 1 1 d DU . .
H30A H 0.2737 0.2876 0.1178 0.183 Uiso 1 1 calc R . .
H30B H 0.4081 0.2924 0.1386 0.183 Uiso 1 1 calc R . .
H30C H 0.3293 0.2701 0.1808 0.183 Uiso 1 1 calc R . .
C31 C 0.5593(19) 0.1905(5) 0.2010(11) 0.069(5) Uani 1 1 d DU . .
C32 C 0.602(3) 0.1387(9) 0.1280(15) 0.100(10) Uani 1 1 d U . .
H32A H 0.6510 0.1208 0.1512 0.150 Uiso 1 1 calc R . .
H32B H 0.6211 0.1397 0.0858 0.150 Uiso 1 1 calc R . .
H32C H 0.5209 0.1315 0.1280 0.150 Uiso 1 1 calc R . .
C33 C 0.709(2) 0.1961(7) 0.1373(13) 0.090(7) Uani 1 1 d DU . .
H33 H 0.7572 0.1912 0.1061 0.108 Uiso 1 1 calc R . .
C34 C 0.709(2) 0.2242(7) 0.1730(11) 0.075(6) Uani 1 1 d DU . .
H34 H 0.7660 0.2429 0.1752 0.090 Uiso 1 1 calc R . .
C35 C 0.597(3) 0.2517(8) 0.2558(17) 0.100(9) Uani 1 1 d U . .
H35A H 0.5149 0.2548 0.2581 0.150 Uiso 1 1 calc R . .
H35B H 0.6310 0.2750 0.2448 0.150 Uiso 1 1 calc R . .
H35C H 0.6345 0.2435 0.2955 0.150 Uiso 1 1 calc R . .
C36 C 0.5377(17) 0.1259(4) 0.2674(11) 0.065(5) Uani 1 1 d DU . .
C37 C 0.415(2) 0.0745(8) 0.2195(14) 0.088(8) Uani 1 1 d DU . .
H37A H 0.3512 0.0908 0.2262 0.132 Uiso 1 1 calc R . .
H37B H 0.4031 0.0506 0.2377 0.132 Uiso 1 1 calc R . .
H37C H 0.4193 0.0717 0.1755 0.132 Uiso 1 1 calc R . .
C38 C 0.6212(18) 0.0695(6) 0.2653(15) 0.095(9) Uani 1 1 d DU . .
H38 H 0.6319 0.0443 0.2568 0.114 Uiso 1 1 calc R . .
C39 C 0.697(3) 0.0910(5) 0.2954(13) 0.093(8) Uani 1 1 d DU . .
H39 H 0.7698 0.0839 0.3145 0.112 Uiso 1 1 calc R . .
C40 C 0.706(2) 0.1590(6) 0.3170(16) 0.087(8) Uani 1 1 d DU . .
H40A H 0.7716 0.1638 0.2942 0.130 Uiso 1 1 calc R . .
H40B H 0.7323 0.1559 0.3604 0.130 Uiso 1 1 calc R . .
H40C H 0.6518 0.1796 0.3118 0.130 Uiso 1 1 calc R . .
P1 P 0.7661(7) 0.41220(16) 0.2439(3) 0.0741(18) Uani 1 1 d . . .
W1 W 0.64129(16) 0.49100(4) 0.30260(9) 0.1025(5) Uani 1 1 d U . .
W2 W 0.9242(3) 0.46919(8) 0.35850(16) 0.1807(11) Uani 1 1 d DU . .
W3 W 0.71718(14) 0.48834(3) 0.14570(7) 0.0843(4) Uani 1 1 d U . .
W4 W 0.47246(19) 0.43442(5) 0.18590(10) 0.1189(6) Uani 1 1 d U . .
W5 W 0.69054(16) 0.41520(4) 0.39494(7) 0.0970(5) Uani 1 1 d U . .
W6 W 0.52850(15) 0.35788(4) 0.27728(8) 0.0952(5) Uani 1 1 d U . .
W7 W 0.82289(14) 0.33337(3) 0.33720(7) 0.0823(4) Uani 1 1 d U . .
W8 W 0.6019(2) 0.35666(4) 0.13103(8) 0.1203(7) Uani 1 1 d DU . .
W9 W 0.90205(17) 0.33162(3) 0.19011(7) 0.0971(5) Uani 1 1 d DU . .
W10 W 0.84529(19) 0.41187(4) 0.09061(7) 0.1088(6) Uani 1 1 d U . .
W11 W 1.05177(15) 0.38818(4) 0.30186(9) 0.1003(5) Uani 1 1 d U . .
W12 W 0.99695(16) 0.46683(4) 0.20407(9) 0.1036(5) Uani 1 1 d U . .
O1 O 0.8429(19) 0.3797(4) 0.2600(9) 0.088(4) Uani 1 1 d U . .
O2 O 0.645(2) 0.3974(5) 0.2206(11) 0.101(3) Uani 1 1 d U . .
O3 O 0.8008(19) 0.4352(5) 0.1941(10) 0.094(5) Uani 1 1 d U . .
O4 O 0.748(2) 0.4360(5) 0.2997(10) 0.107(5) Uani 1 1 d U . .
O5 O 0.519(2) 0.4621(6) 0.2559(11) 0.112(4) Uani 1 1 d U . .
O6 O 0.6086(18) 0.4590(7) 0.3740(11) 0.106(4) Uani 1 1 d U . .
O7 O 0.6906(18) 0.5027(5) 0.2260(10) 0.092(4) Uani 1 1 d U . .
O8 O 0.776(3) 0.5020(7) 0.3424(12) 0.121(4) Uani 1 1 d U . .
O9 O 0.564(3) 0.5270(6) 0.3206(13) 0.129(6) Uani 1 1 d U . .
O10 O 0.810(2) 0.4391(7) 0.4189(11) 0.114(4) Uani 1 1 d U . .
O11 O 0.641(3) 0.4085(7) 0.4617(12) 0.134(6) Uani 1 1 d U . .
O12 O 0.785(2) 0.3719(6) 0.3882(9) 0.098(4) Uani 1 1 d U . .
O13 O 1.008(2) 0.4958(7) 0.4031(14) 0.156(7) Uani 1 1 d DU . .
O14 O 1.009(2) 0.4238(8) 0.3508(12) 0.120(6) Uani 1 1 d U . .
O15 O 0.977(3) 0.4824(6) 0.2761(15) 0.153(8) Uani 1 1 d U . .
O16 O 1.121(2) 0.4899(6) 0.1895(16) 0.131(7) Uani 1 1 d U . .
O17 O 0.872(2) 0.4972(6) 0.1609(13) 0.116(5) Uani 1 1 d U . .
O18 O 0.964(2) 0.4387(5) 0.1194(13) 0.119(5) Uani 1 1 d U . .
O19 O 1.049(3) 0.4209(6) 0.2364(14) 0.142(8) Uani 1 1 d U . .
O20 O 1.194(2) 0.3807(7) 0.3306(19) 0.158(9) Uani 1 1 d U . .
O21 O 1.033(2) 0.3509(6) 0.2330(11) 0.108(4) Uani 1 1 d U . .
O22 O 0.974(2) 0.3524(7) 0.3500(11) 0.111(5) Uani 1 1 d U . .
O23 O 0.829(2) 0.2995(6) 0.3862(10) 0.110(6) Uani 1 1 d U . .
O24 O 0.6697(19) 0.3322(5) 0.3031(9) 0.088(4) Uani 1 1 d U . .
O25 O 0.423(2) 0.3973(7) 0.2395(13) 0.118(4) Uani 1 1 d U . .
O26 O 0.572(2) 0.3876(7) 0.3448(11) 0.109(4) Uani 1 1 d U . .
O27 O 0.422(2) 0.3311(8) 0.3042(16) 0.140(7) Uani 1 1 d U . .
O28 O 0.522(2) 0.3378(5) 0.1997(11) 0.112(4) Uani 1 1 d U . .
O29 O 0.499(3) 0.3952(6) 0.1259(12) 0.136(5) Uani 1 1 d U . .
O30 O 0.552(2) 0.3264(6) 0.0733(12) 0.114(6) Uani 1 1 d U . .
O31 O 0.692(3) 0.3892(6) 0.0949(10) 0.124(5) Uani 1 1 d U . .
O32 O 0.7391(8) 0.3315(5) 0.1650(10) 0.110(4) Uani 1 1 d DU . .
O33 O 0.862(2) 0.3112(5) 0.2656(10) 0.094(4) Uani 1 1 d U . .
O34 O 0.897(3) 0.3711(5) 0.1317(9) 0.115(5) Uani 1 1 d U . .
O35 O 0.948(3) 0.2958(6) 0.1532(13) 0.141(7) Uani 1 1 d U . .
O36 O 0.876(4) 0.4047(8) 0.0176(11) 0.159(8) Uani 1 1 d U . .
O37 O 0.768(2) 0.4558(6) 0.0821(10) 0.114(4) Uani 1 1 d U . .
O38 O 0.668(3) 0.5285(5) 0.1031(12) 0.143(8) Uani 1 1 d U . .
O39 O 0.5758(19) 0.4634(6) 0.1418(10) 0.098(4) Uani 1 1 d U . .
O40 O 0.346(2) 0.4519(8) 0.1546(14) 0.135(7) Uani 1 1 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
Ir1 C1 1.95(3) . ?
Ir1 C6 2.00(2) . ?
Ir1 Ir2 2.6939(16) . ?
Ir1 Ir4 2.9681(16) . ?
Ir2 C11 1.99(2) . ?
Ir2 C16 2.04(2) . ?
Ir2 Ir4 2.9058(17) . ?
Ir2 Ir3 2.9681(18) . ?
Ir3 C26 1.91(2) . ?
Ir3 C21 1.99(2) . ?
Ir3 Ir4 2.7425(17) . ?
Ir4 C31 1.99(2) . ?
Ir4 C36 2.018(19) . ?
N1 C3 1.33(5) . ?
N1 C1 1.384(15) . ?
N1 C2 1.424(16) . ?
N2 C1 1.385(16) . ?
N2 C4 1.39(5) . ?
N2 C5 1.435(16) . ?
N3 C6 1.386(15) . ?
N3 C7 1.421(16) . ?
N3 C8 1.45(4) . ?
N4 C6 1.394(15) . ?
N4 C10 1.426(16) . ?
N4 C9 1.45(4) . ?
N5 C11 1.386(16) . ?
N5 C13 1.40(4) . ?
N5 C12 1.432(16) . ?
N6 C14 1.38(4) . ?
N6 C11 1.398(15) . ?
N6 C15 1.418(16) . ?
N7 C16 1.385(15) . ?
N7 C17 1.419(16) . ?
N7 C18 1.43(4) . ?
N8 C16 1.385(16) . ?
N8 C19 1.42(4) . ?
N8 C20 1.430(16) . ?
N9 C21 1.380(15) . ?
N9 C23 1.39(4) . ?
N9 C22 1.431(15) . ?
N10 C24 1.30(4) . ?
N10 C21 1.382(15) . ?
N10 C25 1.433(16) . ?
N11 C26 1.390(16) . ?
N11 C28 1.42(4) . ?
N11 C27 1.423(16) . ?
N12 C26 1.392(15) . ?
N12 C30 1.420(16) . ?
N12 C29 1.45(5) . ?
N13 C31 1.392(15) . ?
N13 C33 1.413(16) . ?
N13 C32 1.46(4) . ?
N14 C31 1.385(15) . ?
N14 C34 1.413(15) . ?
N14 C35 1.49(4) . ?
N15 C36 1.385(12) . ?
N15 C38 1.409(15) . ?
N15 C37 1.445(12) . ?
N16 C36 1.382(15) . ?
N16 C40 1.412(15) . ?
N16 C39 1.414(12) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.30(2) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.30(2) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.29(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.29(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.30(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.30(2) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.293(19) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.308(15) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
P1 O3 1.47(2) . ?
P1 O1 1.51(2) . ?
P1 O4 1.54(2) . ?
P1 O2 1.55(2) . ?
W1 O9 1.67(2) . ?
W1 O8 1.76(3) . ?
W1 O7 1.89(2) . ?
W1 O5 1.97(3) . ?
W1 O6 2.03(2) . ?
W1 O4 2.37(2) . ?
W2 O13 1.630(18) . ?
W2 O14 1.95(3) . ?
W2 O15 2.03(3) . ?
W2 O8 2.11(3) . ?
W2 O10 2.27(3) . ?
W3 O38 1.80(2) . ?
W3 O17 1.84(2) . ?
W3 O39 1.88(2) . ?
W3 O7 1.90(2) . ?
W3 O37 1.98(2) . ?
W3 O3 2.375(19) . ?
W4 O40 1.69(3) . ?
W4 O5 1.88(3) . ?
W4 O25 1.92(3) . ?
W4 O39 1.94(2) . ?
W4 O29 1.99(3) . ?
W4 O2 2.48(2) . ?
W5 O11 1.65(3) . ?
W5 O10 1.68(3) . ?
W5 O6 1.90(2) . ?
W5 O12 1.94(2) . ?
W5 O26 1.95(3) . ?
W5 O4 2.39(2) . ?
W6 O27 1.74(2) . ?
W6 O28 1.85(3) . ?
W6 O26 1.87(2) . ?
W6 O24 1.93(2) . ?
W6 O25 2.02(3) . ?
W6 O2 2.42(2) . ?
W7 O23 1.638(19) . ?
W7 O24 1.87(2) . ?
W7 O33 1.87(2) . ?
W7 O12 1.88(2) . ?
W7 O22 1.89(3) . ?
W7 O1 2.429(18) . ?
W8 O30 1.74(2) . ?
W8 O31 1.82(2) . ?
W8 O29 1.85(3) . ?
W8 O32 1.930(7) . ?
W8 O28 1.99(3) . ?
W8 O2 2.48(2) . ?
W9 O35 1.66(2) . ?
W9 O21 1.85(3) . ?
W9 O33 1.93(2) . ?
W9 O32 1.928(8) . ?
W9 O34 1.93(2) . ?
W9 O1 2.482(19) . ?
W10 O36 1.71(2) . ?
W10 O18 1.76(3) . ?
W10 O34 1.82(2) . ?
W10 O37 1.84(3) . ?
W10 O31 1.99(3) . ?
W11 O20 1.74(3) . ?
W11 O14 1.80(3) . ?
W11 O19 1.87(3) . ?
W11 O22 1.97(2) . ?
W11 O21 2.03(3) . ?
W12 O15 1.72(3) . ?
W12 O16 1.74(2) . ?
W12 O19 1.90(3) . ?
W12 O17 1.99(3) . ?
W12 O18 2.13(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ir1 C6 91.1(13) . . ?
C1 Ir1 Ir2 98.9(8) . . ?
C6 Ir1 Ir2 146.5(6) . . ?
C1 Ir1 Ir4 157.7(9) . . ?
C6 Ir1 Ir4 111.1(9) . . ?
Ir2 Ir1 Ir4 61.53(4) . . ?
C11 Ir2 C16 88.6(10) . . ?
C11 Ir2 Ir1 98.9(8) . . ?
C16 Ir2 Ir1 141.8(6) . . ?
C11 Ir2 Ir4 157.6(7) . . ?
C16 Ir2 Ir4 113.8(7) . . ?
Ir1 Ir2 Ir4 63.89(4) . . ?
C11 Ir2 Ir3 117.9(6) . . ?
C16 Ir2 Ir3 110.6(7) . . ?
Ir1 Ir2 Ir3 98.76(5) . . ?
Ir4 Ir2 Ir3 55.65(4) . . ?
C26 Ir3 C21 96.2(11) . . ?
C26 Ir3 Ir4 94.1(8) . . ?
C21 Ir3 Ir4 145.7(5) . . ?
C26 Ir3 Ir2 152.3(8) . . ?
C21 Ir3 Ir2 111.2(8) . . ?
Ir4 Ir3 Ir2 61.02(4) . . ?
C31 Ir4 C36 88.6(9) . . ?
C31 Ir4 Ir3 105.0(7) . . ?
C36 Ir4 Ir3 141.6(5) . . ?
C31 Ir4 Ir2 160.1(6) . . ?
C36 Ir4 Ir2 110.6(6) . . ?
Ir3 Ir4 Ir2 63.33(4) . . ?
C31 Ir4 Ir1 115.4(5) . . ?
C36 Ir4 Ir1 108.7(6) . . ?
Ir3 Ir4 Ir1 97.67(5) . . ?
Ir2 Ir4 Ir1 54.58(4) . . ?
C3 N1 C1 108(3) . . ?
C3 N1 C2 125(3) . . ?
C1 N1 C2 126(3) . . ?
C1 N2 C4 111(3) . . ?
C1 N2 C5 126(3) . . ?
C4 N2 C5 123(3) . . ?
C6 N3 C7 130(2) . . ?
C6 N3 C8 105(2) . . ?
C7 N3 C8 125(2) . . ?
C6 N4 C10 124(2) . . ?
C6 N4 C9 108(2) . . ?
C10 N4 C9 128(2) . . ?
C11 N5 C13 110(2) . . ?
C11 N5 C12 127(3) . . ?
C13 N5 C12 124(3) . . ?
C14 N6 C11 112(3) . . ?
C14 N6 C15 125(3) . . ?
C11 N6 C15 123(2) . . ?
C16 N7 C17 126(3) . . ?
C16 N7 C18 106(3) . . ?
C17 N7 C18 128(3) . . ?
C16 N8 C19 108(3) . . ?
C16 N8 C20 128(2) . . ?
C19 N8 C20 122(3) . . ?
C21 N9 C23 110(2) . . ?
C21 N9 C22 123(2) . . ?
C23 N9 C22 128(2) . . ?
C24 N10 C21 109(2) . . ?
C24 N10 C25 124(2) . . ?
C21 N10 C25 126(2) . . ?
C26 N11 C28 120(2) . . ?
C26 N11 C27 126(3) . . ?
C28 N11 C27 114(3) . . ?
C26 N12 C30 129(3) . . ?
C26 N12 C29 110(2) . . ?
C30 N12 C29 120(3) . . ?
C31 N13 C33 115(2) . . ?
C31 N13 C32 128(2) . . ?
C33 N13 C32 117(2) . . ?
C31 N14 C34 109.3(19) . . ?
C31 N14 C35 126(2) . . ?
C34 N14 C35 124(2) . . ?
C36 N15 C38 109.7(18) . . ?
C36 N15 C37 126.1(19) . . ?
C38 N15 C37 124(2) . . ?
C36 N16 C40 123.4(19) . . ?
C36 N16 C39 109.6(18) . . ?
C40 N16 C39 127(2) . . ?
N1 C1 N2 103(2) . . ?
N1 C1 Ir1 128(2) . . ?
N2 C1 Ir1 128.6(18) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 N1 113(4) . . ?
C4 C3 H3 123.4 . . ?
N1 C3 H3 123.4 . . ?
C3 C4 N2 104(4) . . ?
C3 C4 H4 128.0 . . ?
N2 C4 H4 128.0 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 N4 108(2) . . ?
N3 C6 Ir1 126.2(17) . . ?
N4 C6 Ir1 125.4(15) . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 N3 112(3) . . ?
C9 C8 H8 124.2 . . ?
N3 C8 H8 124.2 . . ?
C8 C9 N4 107(3) . . ?
C8 C9 H9 126.7 . . ?
N4 C9 H9 126.7 . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 N6 102(2) . . ?
N5 C11 Ir2 126.8(17) . . ?
N6 C11 Ir2 130.9(18) . . ?
N5 C12 H12A 109.5 . . ?
N5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N5 110(3) . . ?
C14 C13 H13 125.2 . . ?
N5 C13 H13 125.2 . . ?
C13 C14 N6 107(3) . . ?
C13 C14 H14 126.6 . . ?
N6 C14 H14 126.6 . . ?
N6 C15 H15A 109.5 . . ?
N6 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N6 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N7 C16 N8 107(2) . . ?
N7 C16 Ir2 126.0(17) . . ?
N8 C16 Ir2 126.8(16) . . ?
N7 C17 H17A 109.5 . . ?
N7 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N7 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N7 111(3) . . ?
C19 C18 H18 124.6 . . ?
N7 C18 H18 124.6 . . ?
C18 C19 N8 108(3) . . ?
C18 C19 H19 126.2 . . ?
N8 C19 H19 126.2 . . ?
N8 C20 H20A 109.5 . . ?
N8 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N8 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N9 C21 N10 102.9(19) . . ?
N9 C21 Ir3 130.0(15) . . ?
N10 C21 Ir3 127.1(17) . . ?
N9 C22 H22A 109.5 . . ?
N9 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N9 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 N9 105(3) . . ?
C24 C23 H23 127.4 . . ?
N9 C23 H23 127.4 . . ?
C23 C24 N10 112(3) . . ?
C23 C24 H24 123.8 . . ?
N10 C24 H24 123.8 . . ?
N10 C25 H25A 109.5 . . ?
N10 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N10 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N11 C26 N12 98(2) . . ?
N11 C26 Ir3 130.6(16) . . ?
N12 C26 Ir3 131.3(19) . . ?
N11 C27 H27A 109.5 . . ?
N11 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N11 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 N11 99(3) . . ?
C29 C28 H28 130.3 . . ?
N11 C28 H28 130.3 . . ?
C28 C29 N12 113(3) . . ?
C28 C29 H29 123.7 . . ?
N12 C29 H29 123.7 . . ?
N12 C30 H30A 109.5 . . ?
N12 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N12 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N14 C31 N13 100.4(19) . . ?
N14 C31 Ir4 131.0(15) . . ?
N13 C31 Ir4 128.5(14) . . ?
N13 C32 H32A 109.5 . . ?
N13 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N13 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N13 102(2) . . ?
C34 C33 H33 128.9 . . ?
N13 C33 H33 128.9 . . ?
C33 C34 N14 112(2) . . ?
C33 C34 H34 123.9 . . ?
N14 C34 H34 123.9 . . ?
N14 C35 H35A 109.5 . . ?
N14 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N14 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N16 C36 N15 104.3(16) . . ?
N16 C36 Ir4 127.7(12) . . ?
N15 C36 Ir4 126.7(14) . . ?
N15 C37 H37A 109.5 . . ?
N15 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N15 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 N15 108(2) . . ?
C39 C38 H38 126.0 . . ?
N15 C38 H38 126.0 . . ?
C38 C39 N16 108(2) . . ?
C38 C39 H39 126.0 . . ?
N16 C39 H39 126.0 . . ?
N16 C40 H40A 109.5 . . ?
N16 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N16 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O3 P1 O1 114.8(13) . . ?
O3 P1 O4 110.0(12) . . ?
O1 P1 O4 112.7(12) . . ?
O3 P1 O2 105.6(12) . . ?
O1 P1 O2 107.7(11) . . ?
O4 P1 O2 105.3(14) . . ?
O9 W1 O8 100.4(14) . . ?
O9 W1 O7 104.9(11) . . ?
O8 W1 O7 92.9(10) . . ?
O9 W1 O5 99.5(13) . . ?
O8 W1 O5 159.7(11) . . ?
O7 W1 O5 86.0(9) . . ?
O9 W1 O6 96.9(11) . . ?
O8 W1 O6 88.8(10) . . ?
O7 W1 O6 157.4(9) . . ?
O5 W1 O6 84.8(10) . . ?
O9 W1 O4 167.4(11) . . ?
O8 W1 O4 76.2(11) . . ?
O7 W1 O4 87.5(8) . . ?
O5 W1 O4 83.5(9) . . ?
O6 W1 O4 71.1(9) . . ?
O13 W2 O14 106.4(13) . . ?
O13 W2 O15 100.2(16) . . ?
O14 W2 O15 85.4(11) . . ?
O13 W2 O8 101.1(13) . . ?
O14 W2 O8 152.4(11) . . ?
O15 W2 O8 92.1(12) . . ?
O13 W2 O10 106.8(14) . . ?
O14 W2 O10 88.7(10) . . ?
O15 W2 O10 153.0(12) . . ?
O8 W2 O10 81.1(8) . . ?
O38 W3 O17 101.7(14) . . ?
O38 W3 O39 98.2(12) . . ?
O17 W3 O39 159.8(10) . . ?
O38 W3 O7 100.6(11) . . ?
O17 W3 O7 92.2(10) . . ?
O39 W3 O7 86.9(9) . . ?
O38 W3 O37 103.0(12) . . ?
O17 W3 O37 82.5(10) . . ?
O39 W3 O37 90.3(10) . . ?
O7 W3 O37 156.4(9) . . ?
O38 W3 O3 172.8(13) . . ?
O17 W3 O3 73.2(9) . . ?
O39 W3 O3 86.7(9) . . ?
O7 W3 O3 84.8(8) . . ?
O37 W3 O3 71.7(9) . . ?
O40 W4 O5 107.3(13) . . ?
O40 W4 O25 102.1(12) . . ?
O5 W4 O25 87.5(10) . . ?
O40 W4 O39 99.0(12) . . ?
O5 W4 O39 88.5(10) . . ?
O25 W4 O39 158.8(10) . . ?
O40 W4 O29 101.1(14) . . ?
O5 W4 O29 151.6(12) . . ?
O25 W4 O29 88.7(11) . . ?
O39 W4 O29 85.0(10) . . ?
O40 W4 O2 168.5(11) . . ?
O5 W4 O2 83.4(9) . . ?
O25 W4 O2 73.4(9) . . ?
O39 W4 O2 85.4(8) . . ?
O29 W4 O2 68.5(10) . . ?
O11 W5 O10 98.9(15) . . ?
O11 W5 O6 97.2(12) . . ?
O10 W5 O6 91.0(10) . . ?
O11 W5 O12 101.7(11) . . ?
O10 W5 O12 89.4(10) . . ?
O6 W5 O12 160.8(10) . . ?
O11 W5 O26 97.6(14) . . ?
O10 W5 O26 163.4(11) . . ?
O6 W5 O26 89.4(10) . . ?
O12 W5 O26 84.9(9) . . ?
O11 W5 O4 169.5(10) . . ?
O10 W5 O4 78.9(11) . . ?
O6 W5 O4 72.6(9) . . ?
O12 W5 O4 88.7(8) . . ?
O26 W5 O4 85.3(10) . . ?
O27 W6 O28 97.4(14) . . ?
O27 W6 O26 101.6(14) . . ?
O28 W6 O26 160.9(11) . . ?
O27 W6 O24 104.3(11) . . ?
O28 W6 O24 91.7(10) . . ?
O26 W6 O24 84.0(9) . . ?
O27 W6 O25 96.6(12) . . ?
O28 W6 O25 86.5(11) . . ?
O26 W6 O25 90.9(10) . . ?
O24 W6 O25 159.0(9) . . ?
O27 W6 O2 167.3(12) . . ?
O28 W6 O2 74.6(9) . . ?
O26 W6 O2 86.6(9) . . ?
O24 W6 O2 86.0(8) . . ?
O25 W6 O2 73.4(9) . . ?
O23 W7 O24 102.8(11) . . ?
O23 W7 O33 103.2(10) . . ?
O24 W7 O33 87.8(9) . . ?
O23 W7 O12 99.8(11) . . ?
O24 W7 O12 88.8(9) . . ?
O33 W7 O12 156.9(9) . . ?
O23 W7 O22 101.8(12) . . ?
O24 W7 O22 155.3(10) . . ?
O33 W7 O22 88.8(11) . . ?
O12 W7 O22 84.9(11) . . ?
O23 W7 O1 170.6(11) . . ?
O24 W7 O1 84.0(8) . . ?
O33 W7 O1 70.3(7) . . ?
O12 W7 O1 86.7(8) . . ?
O22 W7 O1 71.9(9) . . ?
O30 W8 O31 105.1(11) . . ?
O30 W8 O29 105.9(12) . . ?
O31 W8 O29 83.1(14) . . ?
O30 W8 O32 100.4(11) . . ?
O31 W8 O32 89.2(11) . . ?
O29 W8 O32 153.7(10) . . ?
O30 W8 O28 100.7(10) . . ?
O31 W8 O28 154.0(9) . . ?
O29 W8 O28 87.3(12) . . ?
O32 W8 O28 88.9(10) . . ?
O30 W8 O2 171.0(11) . . ?
O31 W8 O2 82.9(8) . . ?
O29 W8 O2 70.6(10) . . ?
O32 W8 O2 83.6(8) . . ?
O28 W8 O2 71.2(8) . . ?
O35 W9 O21 104.7(14) . . ?
O35 W9 O33 103.8(10) . . ?
O21 W9 O33 88.5(10) . . ?
O35 W9 O32 102.8(14) . . ?
O21 W9 O32 152.5(10) . . ?
O33 W9 O32 85.5(10) . . ?
O35 W9 O34 104.5(11) . . ?
O21 W9 O34 91.0(10) . . ?
O33 W9 O34 150.8(9) . . ?
O32 W9 O34 81.6(11) . . ?
O35 W9 O1 171.1(12) . . ?
O21 W9 O1 71.7(9) . . ?
O33 W9 O1 68.3(7) . . ?
O32 W9 O1 81.2(8) . . ?
O34 W9 O1 83.9(8) . . ?
O36 W10 O18 100.6(16) . . ?
O36 W10 O34 104.4(12) . . ?
O18 W10 O34 93.8(11) . . ?
O36 W10 O37 101.0(12) . . ?
O18 W10 O37 85.1(11) . . ?
O34 W10 O37 154.4(10) . . ?
O36 W10 O31 105.4(15) . . ?
O18 W10 O31 153.7(10) . . ?
O34 W10 O31 83.8(11) . . ?
O37 W10 O31 86.0(11) . . ?
O20 W11 O14 102.4(14) . . ?
O20 W11 O19 108.6(16) . . ?
O14 W11 O19 90.8(11) . . ?
O20 W11 O22 100.5(14) . . ?
O14 W11 O22 89.0(12) . . ?
O19 W11 O22 150.2(13) . . ?
O20 W11 O21 100.8(13) . . ?
O14 W11 O21 156.8(11) . . ?
O19 W11 O21 82.1(10) . . ?
O22 W11 O21 86.4(10) . . ?
O15 W12 O16 102.1(16) . . ?
O15 W12 O19 91.0(12) . . ?
O16 W12 O19 104.9(13) . . ?
O15 W12 O17 95.1(13) . . ?
O16 W12 O17 103.1(11) . . ?
O19 W12 O17 149.3(13) . . ?
O15 W12 O18 159.3(14) . . ?
O16 W12 O18 98.5(12) . . ?
O19 W12 O18 85.4(11) . . ?
O17 W12 O18 78.4(10) . . ?
P1 O1 W7 127.9(12) . . ?
P1 O1 W9 127.6(11) . . ?
W7 O1 W9 89.6(6) . . ?
P1 O2 W6 125.6(13) . . ?
P1 O2 W8 125.0(13) . . ?
W6 O2 W8 88.4(6) . . ?
P1 O2 W4 126.6(11) . . ?
W6 O2 W4 89.9(8) . . ?
W8 O2 W4 89.6(8) . . ?
P1 O3 W3 131.9(14) . . ?
P1 O4 W1 128.2(13) . . ?
P1 O4 W5 126.5(12) . . ?
W1 O4 W5 92.7(8) . . ?
W4 O5 W1 148.0(15) . . ?
W5 O6 W1 122.9(12) . . ?
W1 O7 W3 149.7(11) . . ?
W1 O8 W2 129.0(14) . . ?
W5 O10 W2 126.1(13) . . ?
W7 O12 W5 145.8(10) . . ?
W11 O14 W2 147.9(16) . . ?
W12 O15 W2 145.6(15) . . ?
W3 O17 W12 130.4(13) . . ?
W10 O18 W12 130.1(12) . . ?
W11 O19 W12 146.5(14) . . ?
W9 O21 W11 130.7(13) . . ?
W7 O22 W11 130.2(13) . . ?
W7 O24 W6 149.4(11) . . ?
W4 O25 W6 123.2(13) . . ?
W6 O26 W5 150.0(13) . . ?
W6 O28 W8 125.9(11) . . ?
W8 O29 W4 130.7(14) . . ?
W8 O31 W10 149.0(14) . . ?
W9 O32 W8 150.0(12) . . ?
W7 O33 W9 131.5(10) . . ?
W10 O34 W9 158.4(17) . . ?
W10 O37 W3 129.3(13) . . ?
W3 O39 W4 146.3(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Ir1 Ir2 C11 3.7(9) . . . . ?
C6 Ir1 Ir2 C11 109.6(18) . . . . ?
Ir4 Ir1 Ir2 C11 -164.9(6) . . . . ?
C1 Ir1 Ir2 C16 -95.4(14) . . . . ?
C6 Ir1 Ir2 C16 10(2) . . . . ?
Ir4 Ir1 Ir2 C16 96.0(12) . . . . ?
C1 Ir1 Ir2 Ir4 168.6(7) . . . . ?
C6 Ir1 Ir2 Ir4 -85.6(17) . . . . ?
C1 Ir1 Ir2 Ir3 123.9(7) . . . . ?
C6 Ir1 Ir2 Ir3 -130.2(17) . . . . ?
Ir4 Ir1 Ir2 Ir3 -44.66(4) . . . . ?
C11 Ir2 Ir3 C26 126.7(17) . . . . ?
C16 Ir2 Ir3 C26 -133.5(16) . . . . ?
Ir1 Ir2 Ir3 C26 21.7(15) . . . . ?
Ir4 Ir2 Ir3 C26 -28.1(15) . . . . ?
C11 Ir2 Ir3 C21 -62.2(11) . . . . ?
C16 Ir2 Ir3 C21 37.6(10) . . . . ?
Ir1 Ir2 Ir3 C21 -167.2(7) . . . . ?
Ir4 Ir2 Ir3 C21 142.9(7) . . . . ?
C11 Ir2 Ir3 Ir4 154.9(8) . . . . ?
C16 Ir2 Ir3 Ir4 -105.4(7) . . . . ?
Ir1 Ir2 Ir3 Ir4 49.86(4) . . . . ?
C26 Ir3 Ir4 C31 4.6(8) . . . . ?
C21 Ir3 Ir4 C31 111.7(16) . . . . ?
Ir2 Ir3 Ir4 C31 -162.7(5) . . . . ?
C26 Ir3 Ir4 C36 -102.7(13) . . . . ?
C21 Ir3 Ir4 C36 4.4(19) . . . . ?
Ir2 Ir3 Ir4 C36 90.0(11) . . . . ?
C26 Ir3 Ir4 Ir2 167.3(6) . . . . ?
C21 Ir3 Ir4 Ir2 -85.5(16) . . . . ?
C26 Ir3 Ir4 Ir1 123.5(6) . . . . ?
C21 Ir3 Ir4 Ir1 -129.3(16) . . . . ?
Ir2 Ir3 Ir4 Ir1 -43.78(4) . . . . ?
C11 Ir2 Ir4 C31 -23(3) . . . . ?
C16 Ir2 Ir4 C31 157(2) . . . . ?
Ir1 Ir2 Ir4 C31 -65.3(19) . . . . ?
Ir3 Ir2 Ir4 C31 57.4(19) . . . . ?
C11 Ir2 Ir4 C36 141.4(19) . . . . ?
C16 Ir2 Ir4 C36 -38.9(9) . . . . ?
Ir1 Ir2 Ir4 C36 98.9(6) . . . . ?
Ir3 Ir2 Ir4 C36 -138.4(6) . . . . ?
C11 Ir2 Ir4 Ir3 -80.2(18) . . . . ?
C16 Ir2 Ir4 Ir3 99.5(7) . . . . ?
Ir1 Ir2 Ir4 Ir3 -122.71(5) . . . . ?
C11 Ir2 Ir4 Ir1 42.5(18) . . . . ?
C16 Ir2 Ir4 Ir1 -137.8(7) . . . . ?
Ir3 Ir2 Ir4 Ir1 122.71(5) . . . . ?
C1 Ir1 Ir4 C31 129.0(18) . . . . ?
C6 Ir1 Ir4 C31 -56.2(10) . . . . ?
Ir2 Ir1 Ir4 C31 160.0(8) . . . . ?
C1 Ir1 Ir4 C36 -133.3(18) . . . . ?
C6 Ir1 Ir4 C36 41.5(9) . . . . ?
Ir2 Ir1 Ir4 C36 -102.4(6) . . . . ?
C1 Ir1 Ir4 Ir3 18.4(17) . . . . ?
C6 Ir1 Ir4 Ir3 -166.8(7) . . . . ?
Ir2 Ir1 Ir4 Ir3 49.34(4) . . . . ?
C1 Ir1 Ir4 Ir2 -30.9(17) . . . . ?
C6 Ir1 Ir4 Ir2 143.9(7) . . . . ?
C3 N1 C1 N2 -5(3) . . . . ?
C2 N1 C1 N2 -178(3) . . . . ?
C3 N1 C1 Ir1 -179(3) . . . . ?
C2 N1 C1 Ir1 8(5) . . . . ?
C4 N2 C1 N1 7(3) . . . . ?
C5 N2 C1 N1 -175(3) . . . . ?
C4 N2 C1 Ir1 -179(3) . . . . ?
C5 N2 C1 Ir1 -1(5) . . . . ?
C6 Ir1 C1 N1 117(3) . . . . ?
Ir2 Ir1 C1 N1 -96(3) . . . . ?
Ir4 Ir1 C1 N1 -68(3) . . . . ?
C6 Ir1 C1 N2 -56(3) . . . . ?
Ir2 Ir1 C1 N2 92(3) . . . . ?
Ir4 Ir1 C1 N2 119(2) . . . . ?
C1 N1 C3 C4 2(5) . . . . ?
C2 N1 C3 C4 175(4) . . . . ?
N1 C3 C4 N2 2(5) . . . . ?
C1 N2 C4 C3 -6(4) . . . . ?
C5 N2 C4 C3 176(4) . . . . ?
C7 N3 C6 N4 179(3) . . . . ?
C8 N3 C6 N4 7(4) . . . . ?
C7 N3 C6 Ir1 -1(5) . . . . ?
C8 N3 C6 Ir1 -173(3) . . . . ?
C10 N4 C6 N3 180(3) . . . . ?
C9 N4 C6 N3 -3(4) . . . . ?
C10 N4 C6 Ir1 0(4) . . . . ?
C9 N4 C6 Ir1 177(2) . . . . ?
C1 Ir1 C6 N3 -65(3) . . . . ?
Ir2 Ir1 C6 N3 -173.1(18) . . . . ?
Ir4 Ir1 C6 N3 117(3) . . . . ?
C1 Ir1 C6 N4 114(3) . . . . ?
Ir2 Ir1 C6 N4 6(4) . . . . ?
Ir4 Ir1 C6 N4 -64(3) . . . . ?
C6 N3 C8 C9 -10(4) . . . . ?
C7 N3 C8 C9 178(3) . . . . ?
N3 C8 C9 N4 7(5) . . . . ?
C6 N4 C9 C8 -3(4) . . . . ?
C10 N4 C9 C8 174(3) . . . . ?
C13 N5 C11 N6 -2(3) . . . . ?
C12 N5 C11 N6 177(3) . . . . ?
C13 N5 C11 Ir2 174(2) . . . . ?
C12 N5 C11 Ir2 -7(4) . . . . ?
C14 N6 C11 N5 1(3) . . . . ?
C15 N6 C11 N5 -180(3) . . . . ?
C14 N6 C11 Ir2 -174(2) . . . . ?
C15 N6 C11 Ir2 5(4) . . . . ?
C16 Ir2 C11 N5 56(2) . . . . ?
Ir1 Ir2 C11 N5 -86(2) . . . . ?
Ir4 Ir2 C11 N5 -124.2(18) . . . . ?
Ir3 Ir2 C11 N5 169(2) . . . . ?
C16 Ir2 C11 N6 -130(3) . . . . ?
Ir1 Ir2 C11 N6 88(2) . . . . ?
Ir4 Ir2 C11 N6 50(4) . . . . ?
Ir3 Ir2 C11 N6 -17(3) . . . . ?
C11 N5 C13 C14 2(4) . . . . ?
C12 N5 C13 C14 -177(3) . . . . ?
N5 C13 C14 N6 -1(4) . . . . ?
C11 N6 C14 C13 0(4) . . . . ?
C15 N6 C14 C13 -179(3) . . . . ?
C17 N7 C16 N8 -178(3) . . . . ?
C18 N7 C16 N8 5(3) . . . . ?
C17 N7 C16 Ir2 7(5) . . . . ?
C18 N7 C16 Ir2 -169(2) . . . . ?
C19 N8 C16 N7 -3(3) . . . . ?
C20 N8 C16 N7 -168(3) . . . . ?
C19 N8 C16 Ir2 171(2) . . . . ?
C20 N8 C16 Ir2 7(5) . . . . ?
C11 Ir2 C16 N7 51(3) . . . . ?
Ir1 Ir2 C16 N7 154(2) . . . . ?
Ir4 Ir2 C16 N7 -129(2) . . . . ?
Ir3 Ir2 C16 N7 -68(3) . . . . ?
C11 Ir2 C16 N8 -122(3) . . . . ?
Ir1 Ir2 C16 N8 -19(3) . . . . ?
Ir4 Ir2 C16 N8 58(3) . . . . ?
Ir3 Ir2 C16 N8 118(2) . . . . ?
C16 N7 C18 C19 -5(4) . . . . ?
C17 N7 C18 C19 178(4) . . . . ?
N7 C18 C19 N8 3(4) . . . . ?
C16 N8 C19 C18 0(4) . . . . ?
C20 N8 C19 C18 166(3) . . . . ?
C23 N9 C21 N10 -3(3) . . . . ?
C22 N9 C21 N10 179(3) . . . . ?
C23 N9 C21 Ir3 175(2) . . . . ?
C22 N9 C21 Ir3 -2(4) . . . . ?
C24 N10 C21 N9 5(4) . . . . ?
C25 N10 C21 N9 -179(3) . . . . ?
C24 N10 C21 Ir3 -173(3) . . . . ?
C25 N10 C21 Ir3 2(5) . . . . ?
C26 Ir3 C21 N9 -66(3) . . . . ?
Ir4 Ir3 C21 N9 -172.2(17) . . . . ?
Ir2 Ir3 C21 N9 118(3) . . . . ?
C26 Ir3 C21 N10 113(3) . . . . ?
Ir4 Ir3 C21 N10 6(4) . . . . ?
Ir2 Ir3 C21 N10 -63(3) . . . . ?
C21 N9 C23 C24 0(4) . . . . ?
C22 N9 C23 C24 177(3) . . . . ?
N9 C23 C24 N10 3(5) . . . . ?
C21 N10 C24 C23 -6(5) . . . . ?
C25 N10 C24 C23 179(4) . . . . ?
C28 N11 C26 N12 9(3) . . . . ?
C27 N11 C26 N12 179(3) . . . . ?
C28 N11 C26 Ir3 -165(2) . . . . ?
C27 N11 C26 Ir3 5(5) . . . . ?
C30 N12 C26 N11 161(3) . . . . ?
C29 N12 C26 N11 -5(3) . . . . ?
C30 N12 C26 Ir3 -25(5) . . . . ?
C29 N12 C26 Ir3 169(3) . . . . ?
C21 Ir3 C26 N11 -53(3) . . . . ?
Ir4 Ir3 C26 N11 94(3) . . . . ?
Ir2 Ir3 C26 N11 118(2) . . . . ?
C21 Ir3 C26 N12 135(3) . . . . ?
Ir4 Ir3 C26 N12 -78(3) . . . . ?
Ir2 Ir3 C26 N12 -54(4) . . . . ?
C26 N11 C28 C29 -9(4) . . . . ?
C27 N11 C28 C29 179(3) . . . . ?
N11 C28 C29 N12 5(4) . . . . ?
C26 N12 C29 C28 0(5) . . . . ?
C30 N12 C29 C28 -167(3) . . . . ?
C34 N14 C31 N13 -5(3) . . . . ?
C35 N14 C31 N13 -173(3) . . . . ?
C34 N14 C31 Ir4 171.6(19) . . . . ?
C35 N14 C31 Ir4 3(4) . . . . ?
C33 N13 C31 N14 1(3) . . . . ?
C32 N13 C31 N14 180(3) . . . . ?
C33 N13 C31 Ir4 -176(2) . . . . ?
C32 N13 C31 Ir4 3(4) . . . . ?
C36 Ir4 C31 N14 -122(2) . . . . ?
Ir3 Ir4 C31 N14 94(2) . . . . ?
Ir2 Ir4 C31 N14 43(4) . . . . ?
Ir1 Ir4 C31 N14 -12(3) . . . . ?
C36 Ir4 C31 N13 54(2) . . . . ?
Ir3 Ir4 C31 N13 -90(2) . . . . ?
Ir2 Ir4 C31 N13 -141.0(16) . . . . ?
Ir1 Ir4 C31 N13 164(2) . . . . ?
C31 N13 C33 C34 4(3) . . . . ?
C32 N13 C33 C34 -175(3) . . . . ?
N13 C33 C34 N14 -7(3) . . . . ?
C31 N14 C34 C33 8(3) . . . . ?
C35 N14 C34 C33 177(3) . . . . ?
C40 N16 C36 N15 175(3) . . . . ?
C39 N16 C36 N15 -5(3) . . . . ?
C40 N16 C36 Ir4 8(4) . . . . ?
C39 N16 C36 Ir4 -172(2) . . . . ?
C38 N15 C36 N16 3(3) . . . . ?
C37 N15 C36 N16 176(3) . . . . ?
C38 N15 C36 Ir4 170(2) . . . . ?
C37 N15 C36 Ir4 -17(4) . . . . ?
C31 Ir4 C36 N16 51(2) . . . . ?
Ir3 Ir4 C36 N16 163.5(16) . . . . ?
Ir2 Ir4 C36 N16 -124(2) . . . . ?
Ir1 Ir4 C36 N16 -66(2) . . . . ?
C31 Ir4 C36 N15 -114(2) . . . . ?
Ir3 Ir4 C36 N15 -1(3) . . . . ?
Ir2 Ir4 C36 N15 72(2) . . . . ?
Ir1 Ir4 C36 N15 130(2) . . . . ?
C36 N15 C38 C39 1(4) . . . . ?
C37 N15 C38 C39 -173(3) . . . . ?
N15 C38 C39 N16 -4(4) . . . . ?
C36 N16 C39 C38 5(4) . . . . ?
C40 N16 C39 C38 -174(3) . . . . ?
O3 P1 O1 W7 -179.4(12) . . . . ?
O4 P1 O1 W7 53.5(17) . . . . ?
O2 P1 O1 W7 -62.2(16) . . . . ?
O3 P1 O1 W9 -53.4(17) . . . . ?
O4 P1 O1 W9 179.6(14) . . . . ?
O2 P1 O1 W9 63.9(16) . . . . ?
O23 W7 O1 P1 -176(5) . . . . ?
O24 W7 O1 P1 47.1(14) . . . . ?
O33 W7 O1 P1 136.9(16) . . . . ?
O12 W7 O1 P1 -42.0(14) . . . . ?
O22 W7 O1 P1 -127.7(16) . . . . ?
O23 W7 O1 W9 44(6) . . . . ?
O24 W7 O1 W9 -93.1(8) . . . . ?
O33 W7 O1 W9 -3.3(9) . . . . ?
O12 W7 O1 W9 177.8(8) . . . . ?
O22 W7 O1 W9 92.1(10) . . . . ?
O35 W9 O1 P1 -166(7) . . . . ?
O21 W9 O1 P1 127.1(16) . . . . ?
O33 W9 O1 P1 -137.1(17) . . . . ?
O32 W9 O1 P1 -48.5(15) . . . . ?
O34 W9 O1 P1 33.9(16) . . . . ?
O35 W9 O1 W7 -25(8) . . . . ?
O21 W9 O1 W7 -92.6(9) . . . . ?
O33 W9 O1 W7 3.2(8) . . . . ?
O32 W9 O1 W7 91.8(8) . . . . ?
O34 W9 O1 W7 174.3(10) . . . . ?
O3 P1 O2 W6 -179.1(13) . . . . ?
O1 P1 O2 W6 57.8(17) . . . . ?
O4 P1 O2 W6 -62.7(16) . . . . ?
O3 P1 O2 W8 63.5(16) . . . . ?
O1 P1 O2 W8 -59.6(16) . . . . ?
O4 P1 O2 W8 179.9(13) . . . . ?
O3 P1 O2 W4 -57.1(17) . . . . ?
O1 P1 O2 W4 179.8(13) . . . . ?
O4 P1 O2 W4 59.3(17) . . . . ?
O27 W6 O2 P1 174(5) . . . . ?
O28 W6 O2 P1 -134.2(18) . . . . ?
O26 W6 O2 P1 42.9(16) . . . . ?
O24 W6 O2 P1 -41.3(15) . . . . ?
O25 W6 O2 P1 134.8(17) . . . . ?
O27 W6 O2 W8 -53(6) . . . . ?
O28 W6 O2 W8 -0.9(9) . . . . ?
O26 W6 O2 W8 176.3(9) . . . . ?
O24 W6 O2 W8 92.0(8) . . . . ?
O25 W6 O2 W8 -91.8(10) . . . . ?
O27 W6 O2 W4 37(6) . . . . ?
O28 W6 O2 W4 88.7(10) . . . . ?
O26 W6 O2 W4 -94.2(9) . . . . ?
O24 W6 O2 W4 -178.4(8) . . . . ?
O25 W6 O2 W4 -2.2(9) . . . . ?
O30 W8 O2 P1 160(6) . . . . ?
O31 W8 O2 P1 -46.5(17) . . . . ?
O29 W8 O2 P1 -131.6(18) . . . . ?
O32 W8 O2 P1 43.5(15) . . . . ?
O28 W8 O2 P1 134.6(17) . . . . ?
O30 W8 O2 W6 27(7) . . . . ?
O31 W8 O2 W6 179.8(11) . . . . ?
O29 W8 O2 W6 94.7(12) . . . . ?
O32 W8 O2 W6 -90.3(9) . . . . ?
O28 W8 O2 W6 0.8(9) . . . . ?
O30 W8 O2 W4 -63(7) . . . . ?
O31 W8 O2 W4 89.9(11) . . . . ?
O29 W8 O2 W4 4.8(10) . . . . ?
O32 W8 O2 W4 179.8(9) . . . . ?
O28 W8 O2 W4 -89.1(10) . . . . ?
O40 W4 O2 P1 157(5) . . . . ?
O5 W4 O2 P1 -44.7(16) . . . . ?
O25 W4 O2 P1 -134.0(18) . . . . ?
O39 W4 O2 P1 44.3(16) . . . . ?
O29 W4 O2 P1 130.7(19) . . . . ?
O40 W4 O2 W6 -66(6) . . . . ?
O5 W4 O2 W6 91.7(9) . . . . ?
O25 W4 O2 W6 2.4(9) . . . . ?
O39 W4 O2 W6 -179.3(8) . . . . ?
O29 W4 O2 W6 -92.9(10) . . . . ?
O40 W4 O2 W8 22(6) . . . . ?
O5 W4 O2 W8 -179.9(9) . . . . ?
O25 W4 O2 W8 90.7(9) . . . . ?
O39 W4 O2 W8 -90.9(8) . . . . ?
O29 W4 O2 W8 -4.5(9) . . . . ?
O1 P1 O3 W3 178.2(12) . . . . ?
O4 P1 O3 W3 -53.3(19) . . . . ?
O2 P1 O3 W3 59.8(17) . . . . ?
O38 W3 O3 P1 -180(100) . . . . ?
O17 W3 O3 P1 135.0(18) . . . . ?
O39 W3 O3 P1 -46.0(16) . . . . ?
O7 W3 O3 P1 41.1(16) . . . . ?
O37 W3 O3 P1 -137.4(18) . . . . ?
O3 P1 O4 W1 49(2) . . . . ?
O1 P1 O4 W1 178.2(15) . . . . ?
O2 P1 O4 W1 -64.7(19) . . . . ?
O3 P1 O4 W5 179.7(15) . . . . ?
O1 P1 O4 W5 -51(2) . . . . ?
O2 P1 O4 W5 66.4(19) . . . . ?
O9 W1 O4 P1 155(5) . . . . ?
O8 W1 O4 P1 -129(2) . . . . ?
O7 W1 O4 P1 -35.6(19) . . . . ?
O5 W1 O4 P1 50.6(19) . . . . ?
O6 W1 O4 P1 137(2) . . . . ?
O9 W1 O4 W5 13(6) . . . . ?
O8 W1 O4 W5 88.1(11) . . . . ?
O7 W1 O4 W5 -178.3(9) . . . . ?
O5 W1 O4 W5 -92.0(10) . . . . ?
O6 W1 O4 W5 -5.4(8) . . . . ?
O11 W5 O4 P1 -154(7) . . . . ?
O10 W5 O4 P1 127.5(19) . . . . ?
O6 W5 O4 P1 -138(2) . . . . ?
O12 W5 O4 P1 37.8(18) . . . . ?
O26 W5 O4 P1 -47.1(18) . . . . ?
O11 W5 O4 W1 -10(8) . . . . ?
O10 W5 O4 W1 -88.9(10) . . . . ?
O6 W5 O4 W1 5.7(9) . . . . ?
O12 W5 O4 W1 -178.6(9) . . . . ?
O26 W5 O4 W1 96.5(10) . . . . ?
O40 W4 O5 W1 -128(3) . . . . ?
O25 W4 O5 W1 130(3) . . . . ?
O39 W4 O5 W1 -29(2) . . . . ?
O29 W4 O5 W1 47(4) . . . . ?
O2 W4 O5 W1 56(2) . . . . ?
O9 W1 O5 W4 134(3) . . . . ?
O8 W1 O5 W4 -58(4) . . . . ?
O7 W1 O5 W4 29(2) . . . . ?
O6 W1 O5 W4 -130(3) . . . . ?
O4 W1 O5 W4 -58(2) . . . . ?
O11 W5 O6 W1 169.2(17) . . . . ?
O10 W5 O6 W1 70.1(16) . . . . ?
O12 W5 O6 W1 -21(4) . . . . ?
O26 W5 O6 W1 -93.2(15) . . . . ?
O4 W5 O6 W1 -7.9(13) . . . . ?
O9 W1 O6 W5 -168.0(17) . . . . ?
O8 W1 O6 W5 -67.7(16) . . . . ?
O7 W1 O6 W5 27(3) . . . . ?
O5 W1 O6 W5 93.0(15) . . . . ?
O4 W1 O6 W5 8.1(13) . . . . ?
O9 W1 O7 W3 -138(3) . . . . ?
O8 W1 O7 W3 120(2) . . . . ?
O5 W1 O7 W3 -39(2) . . . . ?
O6 W1 O7 W3 27(4) . . . . ?
O4 W1 O7 W3 44(2) . . . . ?
O38 W3 O7 W1 140(2) . . . . ?
O17 W3 O7 W1 -118(2) . . . . ?
O39 W3 O7 W1 42(2) . . . . ?
O37 W3 O7 W1 -41(4) . . . . ?
O3 W3 O7 W1 -45(2) . . . . ?
O9 W1 O8 W2 170.0(17) . . . . ?
O7 W1 O8 W2 -84.2(16) . . . . ?
O5 W1 O8 W2 2(4) . . . . ?
O6 W1 O8 W2 73.2(17) . . . . ?
O4 W1 O8 W2 2.4(14) . . . . ?
O13 W2 O8 W1 -174.7(18) . . . . ?
O14 W2 O8 W1 0(3) . . . . ?
O15 W2 O8 W1 84.5(18) . . . . ?
O10 W2 O8 W1 -69.1(17) . . . . ?
O11 W5 O10 W2 -169.7(14) . . . . ?
O6 W5 O10 W2 -72.2(14) . . . . ?
O12 W5 O10 W2 88.6(13) . . . . ?
O26 W5 O10 W2 19(4) . . . . ?
O4 W5 O10 W2 -0.2(11) . . . . ?
O13 W2 O10 W5 166.4(16) . . . . ?
O14 W2 O10 W5 -86.9(15) . . . . ?
O15 W2 O10 W5 -10(3) . . . . ?
O8 W2 O10 W5 67.4(14) . . . . ?
O23 W7 O12 W5 -138(3) . . . . ?
O24 W7 O12 W5 -35(3) . . . . ?
O33 W7 O12 W5 46(4) . . . . ?
O22 W7 O12 W5 121(3) . . . . ?
O1 W7 O12 W5 49(2) . . . . ?
O11 W5 O12 W7 133(3) . . . . ?
O10 W5 O12 W7 -128(3) . . . . ?
O6 W5 O12 W7 -36(5) . . . . ?
O26 W5 O12 W7 37(3) . . . . ?
O4 W5 O12 W7 -49(3) . . . . ?
O20 W11 O14 W2 140(3) . . . . ?
O19 W11 O14 W2 31(3) . . . . ?
O22 W11 O14 W2 -120(3) . . . . ?
O21 W11 O14 W2 -41(5) . . . . ?
O13 W2 O14 W11 -136(3) . . . . ?
O15 W2 O14 W11 -37(3) . . . . ?
O8 W2 O14 W11 49(4) . . . . ?
O10 W2 O14 W11 117(3) . . . . ?
O16 W12 O15 W2 -144(4) . . . . ?
O19 W12 O15 W2 -38(4) . . . . ?
O17 W12 O15 W2 112(4) . . . . ?
O18 W12 O15 W2 42(6) . . . . ?
O13 W2 O15 W12 148(4) . . . . ?
O14 W2 O15 W12 42(4) . . . . ?
O8 W2 O15 W12 -110(4) . . . . ?
O10 W2 O15 W12 -36(5) . . . . ?
O38 W3 O17 W12 -178.5(17) . . . . ?
O39 W3 O17 W12 -7(4) . . . . ?
O7 W3 O17 W12 80.2(17) . . . . ?
O37 W3 O17 W12 -76.7(17) . . . . ?
O3 W3 O17 W12 -3.7(14) . . . . ?
O15 W12 O17 W3 -85.3(19) . . . . ?
O16 W12 O17 W3 171.0(18) . . . . ?
O19 W12 O17 W3 15(3) . . . . ?
O18 W12 O17 W3 74.8(17) . . . . ?
O36 W10 O18 W12 172.2(18) . . . . ?
O34 W10 O18 W12 -82.5(18) . . . . ?
O37 W10 O18 W12 71.9(17) . . . . ?
O31 W10 O18 W12 1(4) . . . . ?
O15 W12 O18 W10 2(4) . . . . ?
O16 W12 O18 W10 -172.8(17) . . . . ?
O19 W12 O18 W10 82.7(19) . . . . ?
O17 W12 O18 W10 -71.1(18) . . . . ?
O20 W11 O19 W12 -121(4) . . . . ?
O14 W11 O19 W12 -17(4) . . . . ?
O22 W11 O19 W12 72(5) . . . . ?
O21 W11 O19 W12 141(4) . . . . ?
O15 W12 O19 W11 20(4) . . . . ?
O16 W12 O19 W11 123(4) . . . . ?
O17 W12 O19 W11 -82(4) . . . . ?
O18 W12 O19 W11 -139(4) . . . . ?
O35 W9 O21 W11 -166.5(15) . . . . ?
O33 W9 O21 W11 -62.6(15) . . . . ?
O32 W9 O21 W11 15(3) . . . . ?
O34 W9 O21 W11 88.3(16) . . . . ?
O1 W9 O21 W11 5.1(12) . . . . ?
O20 W11 O21 W9 162.9(18) . . . . ?
O14 W11 O21 W9 -16(4) . . . . ?
O19 W11 O21 W9 -89.6(18) . . . . ?
O22 W11 O21 W9 62.9(16) . . . . ?
O23 W7 O22 W11 168.4(18) . . . . ?
O24 W7 O22 W11 -17(4) . . . . ?
O33 W7 O22 W11 65.2(18) . . . . ?
O12 W7 O22 W11 -92.6(19) . . . . ?
O1 W7 O22 W11 -4.5(15) . . . . ?
O20 W11 O22 W7 -164(2) . . . . ?
O14 W11 O22 W7 93.9(19) . . . . ?
O19 W11 O22 W7 4(3) . . . . ?
O21 W11 O22 W7 -63.3(19) . . . . ?
O23 W7 O24 W6 134(2) . . . . ?
O33 W7 O24 W6 -123(2) . . . . ?
O12 W7 O24 W6 35(2) . . . . ?
O22 W7 O24 W6 -40(4) . . . . ?
O1 W7 O24 W6 -52(2) . . . . ?
O27 W6 O24 W7 -136(2) . . . . ?
O28 W6 O24 W7 126(2) . . . . ?
O26 W6 O24 W7 -35(2) . . . . ?
O25 W6 O24 W7 41(4) . . . . ?
O2 W6 O24 W7 52(2) . . . . ?
O40 W4 O25 W6 165.7(17) . . . . ?
O5 W4 O25 W6 -87.2(16) . . . . ?
O39 W4 O25 W6 -8(4) . . . . ?
O29 W4 O25 W6 64.6(17) . . . . ?
O2 W4 O25 W6 -3.4(13) . . . . ?
O27 W6 O25 W4 -168.5(18) . . . . ?
O28 W6 O25 W4 -71.4(16) . . . . ?
O26 W6 O25 W4 89.6(16) . . . . ?
O24 W6 O25 W4 14(4) . . . . ?
O2 W6 O25 W4 3.5(13) . . . . ?
O27 W6 O26 W5 148(3) . . . . ?
O28 W6 O26 W5 -34(5) . . . . ?
O24 W6 O26 W5 44(3) . . . . ?
O25 W6 O26 W5 -116(3) . . . . ?
O2 W6 O26 W5 -42(3) . . . . ?
O11 W5 O26 W6 -147(3) . . . . ?
O10 W5 O26 W6 25(6) . . . . ?
O6 W5 O26 W6 116(3) . . . . ?
O12 W5 O26 W6 -46(3) . . . . ?
O4 W5 O26 W6 43(3) . . . . ?
O27 W6 O28 W8 171.3(17) . . . . ?
O26 W6 O28 W8 -8(4) . . . . ?
O24 W6 O28 W8 -84.0(16) . . . . ?
O25 W6 O28 W8 75.0(16) . . . . ?
O2 W6 O28 W8 1.3(14) . . . . ?
O30 W8 O28 W6 -177.3(16) . . . . ?
O31 W8 O28 W6 -4(4) . . . . ?
O29 W8 O28 W6 -71.7(17) . . . . ?
O32 W8 O28 W6 82.3(16) . . . . ?
O2 W8 O28 W6 -1.3(14) . . . . ?
O30 W8 O29 W4 163(2) . . . . ?
O31 W8 O29 W4 -93(2) . . . . ?
O32 W8 O29 W4 -19(4) . . . . ?
O28 W8 O29 W4 63(2) . . . . ?
O2 W8 O29 W4 -7.8(17) . . . . ?
O40 W4 O29 W8 -167(2) . . . . ?
O5 W4 O29 W8 18(4) . . . . ?
O25 W4 O29 W8 -65(2) . . . . ?
O39 W4 O29 W8 95(2) . . . . ?
O2 W4 O29 W8 7.9(18) . . . . ?
O30 W8 O31 W10 -119(3) . . . . ?
O29 W8 O31 W10 136(3) . . . . ?
O32 W8 O31 W10 -19(3) . . . . ?
O28 W8 O31 W10 67(5) . . . . ?
O2 W8 O31 W10 65(3) . . . . ?
O36 W10 O31 W8 123(3) . . . . ?
O18 W10 O31 W8 -66(4) . . . . ?
O34 W10 O31 W8 20(3) . . . . ?
O37 W10 O31 W8 -136(3) . . . . ?
O35 W9 O32 W8 -127(3) . . . . ?
O21 W9 O32 W8 52(4) . . . . ?
O33 W9 O32 W8 130(3) . . . . ?
O34 W9 O32 W8 -24(3) . . . . ?
O1 W9 O32 W8 61(2) . . . . ?
O30 W8 O32 W9 128(3) . . . . ?
O31 W8 O32 W9 22(3) . . . . ?
O29 W8 O32 W9 -50(4) . . . . ?
O28 W8 O32 W9 -132(3) . . . . ?
O2 W8 O32 W9 -61(3) . . . . ?
O23 W7 O33 W9 -167.3(17) . . . . ?
O24 W7 O33 W9 90.0(17) . . . . ?
O12 W7 O33 W9 8(4) . . . . ?
O22 W7 O33 W9 -65.5(17) . . . . ?
O1 W7 O33 W9 5.7(15) . . . . ?
O35 W9 O33 W7 170.0(19) . . . . ?
O21 W9 O33 W7 65.2(17) . . . . ?
O32 W9 O33 W7 -87.9(17) . . . . ?
O34 W9 O33 W7 -24(3) . . . . ?
O1 W9 O33 W7 -5.6(14) . . . . ?
O36 W10 O34 W9 -144(3) . . . . ?
O18 W10 O34 W9 114(3) . . . . ?
O37 W10 O34 W9 27(5) . . . . ?
O31 W10 O34 W9 -40(3) . . . . ?
O35 W9 O34 W10 142(3) . . . . ?
O21 W9 O34 W10 -113(3) . . . . ?
O33 W9 O34 W10 -24(5) . . . . ?
O32 W9 O34 W10 41(3) . . . . ?
O1 W9 O34 W10 -41(3) . . . . ?
O36 W10 O37 W3 -171(2) . . . . ?
O18 W10 O37 W3 -71.1(18) . . . . ?
O34 W10 O37 W3 17(4) . . . . ?
O31 W10 O37 W3 84.1(17) . . . . ?
O38 W3 O37 W10 171.5(18) . . . . ?
O17 W3 O37 W10 71.1(18) . . . . ?
O39 W3 O37 W10 -90.0(18) . . . . ?
O7 W3 O37 W10 -7(4) . . . . ?
O3 W3 O37 W10 -3.6(15) . . . . ?
O38 W3 O39 W4 -138(2) . . . . ?
O17 W3 O39 W4 51(4) . . . . ?
O7 W3 O39 W4 -37(2) . . . . ?
O37 W3 O39 W4 119(2) . . . . ?
O3 W3 O39 W4 48(2) . . . . ?
O40 W4 O39 W3 142(2) . . . . ?
O5 W4 O39 W3 35(2) . . . . ?
O25 W4 O39 W3 -44(4) . . . . ?
O29 W4 O39 W3 -117(2) . . . . ?
O2 W4 O39 W3 -48(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        66.59
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         5.198
_refine_diff_density_min         -4.993
_refine_diff_density_rms         0.425
_exptl_crystal_recrystallization_method 'Counterdiffusion in agarose gel'
