# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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data_exp1391


# start Validation Reply Form
_vrf_PLAT971_exp1391             
;
PROBLEM: Check Calcd Residual Density  0.81A From    Ir2#       3.62 eA-3  
RESPONSE: see refine_special_details for discussion of this problem.
;
# end Validation Reply Form


_audit_creation_date             2013-09-04
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2013.08.21 svn.r2771 for OlexSys, GUI svn.r4586)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H12 B F24, C36 H54 Ir N P'
_chemical_formula_sum            'C68 H66 B F24 Ir N P'
_chemical_formula_weight         1587.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C68 H65 B1 F24 Ir1 N1 P1'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.42933(10)
_cell_length_b                   18.87158(14)
_cell_length_c                   27.7213(2)
_cell_angle_alpha                77.2224(6)
_cell_angle_beta                 88.4024(6)
_cell_angle_gamma                77.9371(6)
_cell_volume                     6698.97(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32971
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.3790
_cell_measurement_theta_min      3.0040
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.125
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3176
_exptl_crystal_size_max          0.4478
_exptl_crystal_size_mid          0.2515
_exptl_crystal_size_min          0.1980
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            122524
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.313
_diffrn_reflns_theta_min         1.491
_diffrn_ambient_temperature      180.15
_diffrn_detector_area_resol_mean 10.4679
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.8482
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0383156000
_diffrn_orient_matrix_UB_12      -0.0168413000
_diffrn_orient_matrix_UB_13      0.0131069000
_diffrn_orient_matrix_UB_21      0.0037158000
_diffrn_orient_matrix_UB_22      -0.0241350000
_diffrn_orient_matrix_UB_23      -0.0166319000
_diffrn_orient_matrix_UB_31      0.0380426000
_diffrn_orient_matrix_UB_32      -0.0262747000
_diffrn_orient_matrix_UB_33      0.0155425000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                24646
_reflns_number_total             26772
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    ?
_refine_diff_density_max         3.383
_refine_diff_density_min         -1.607
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2277
_refine_ls_number_reflns         26772
_refine_ls_number_restraints     815
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0591
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0962P)²+14.8384P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1641
_refine_ls_wR_factor_ref         0.1674
_refine_special_details          
;
The BARF ions (residu 1 and 2)have disordered  CF3 group. Four CF3 groups
for residue 1 and three for residue 2 were refined using 2 components. C-F distance
were restrained to their ideal values and F-F distances were restrained to be similar 
to regularize the angles. For CF3 groups containing F8 F21 and F21 in residue one, 
the restrains are stronger due to difficulties to get a raisonnable geometry. 
RIGU restrains were also applied on anisotropic displacement parameters.

(SHELX restrains used :
DFIX_1 1.32 0.005 F8B C8 F8A C8 F8C C8 F8D C8 F8E C8 F8F C8
DFIX_1 1.32 0.005 F21A C21 F21B C21 F21C C21 F21D C21 F21E C21
DFIX_1 1.32 0.005 F25A C25 F25B C25 F25C C25 F25D C25 F25E C25
DFIX_1 1.32 F13B C13 F13A C13 F13C C13 F13D C13 F13E C13 F13F C13
DFIX_2 1.32 F8A C8 F8B C8 F8C C8 F8D C8 F8E C8
DFIX_2 1.32 F29A C29 F29B C29 F29C C29 F29D C29 F29E C29
DFIX_2 1.32 F32A C32 F32B C32 F32C C32 F32D C32 F32E C32
SADI_1 0.04 F8A F8C F8C F8E F8E F8A F8B F8D F8D F8F F8F F8B
SADI_1 0.04 F21A F21C F21C F21E F21E F21A F21B F21D F21D F21F F21F F21B
SADI_1 0.04 F25A F25C F25C F25E F25E F25A F25B F25D F25D F25F F25F F25B
SADI_1 0.04 F13A F13C F13C F13E F13E F13A F13B F13D F13D F13F F13F F13B
SADI_2 0.04 F8A F8C F8C F8E F8E F8A F8B F8D F8D F8F F8F F8B
SADI_2 0.04 F32A F32C F32C F32E F32E F32A F32B F32D F32D F32F F32F F32B
SADI_2 0.04 F29A F29C F29C F29E F29E F29A F29B F29D F29D F29F F29F F29
RIGU_1 F8E F25F F8A C8 F8C F8F F8B
RIGU_1 C25 F25D F25C F25B F25A F25F F25E
RIGU_1 C21 F21B F21A F21C F21D F21E F21F
RIGU_1 C13 F13B F13A F13C F13D F13E F13F
RIGU_2 F8A C8 F8B F8C F8D F8E F8F
RIGU_2 F32A C32 F32B F32C F32D F32E F32F
RIGU_2 F29A C29 F29B F29C F29D F29E F29F)

Residue 4 and 5 are two components of a disordered complexe with respective occupancies
0.72 and 0.28. Restrains were also applied to regulrize the geometry :
-all the C6H10 groups were restrained to have similar C-C distances.
-the C-C bond lengths of the COD of residu 5 were restrained to ideal values
-the fused ring of residu 5 was restrained to be flat
-RIGU restrains were applied on anisotropic displacement parameters of the fused ring of residu 4
and 5 and on the COD and C6H10 of residu 5


(ShelX restrains used

SADI_5 C4 C3 C5 C4 C6 C5 C7 C6 C8 C7 C8 C3
SADI_5 C9 C14 C9 C10 C11 C10 C12 C11 C13 C12 C14 C13
SADI_5 C20 C15 C20 C19 C19 C18 C18 C17 C17 C16 C16 C15
SADI_4 C20 C19 C19 C18 C18 C17 C17 C16 C16 C15 C20 C15
SADI_4 C14 C13 C9 C14 C13 C12 C12 C11 C11 C10 C9 C10
SADI_4 C4 C3 C8 C3 C8 C7 C7 C6 C6 C5 C5 C4
DFIX_5 1.4 C36 C33 C37 C32
DFIX_5 1.53 C39 C34 C38 C35
DFIX_5 1.52 C38 C37 C36 C35 C39 C32 C34 C33
FLAT_5 N21 C22 C31 C23 C24 C25 C26 C27 C28 C29 C30
RIGU_5 N21 C22 C23 C24 C25 C26 C27 C28 C29 C31 C30
RIGU_4 C29 C31 N21 C22 C23 C24 C25 C26 C27 C28 C30
RIGU_5 C34 C33 C36 C39 C32 C35 C38 C37
RIGU_5 C15 C20 C19 C18 C17 C16
RIGU_5 C3 C4 C5 C6 C7 C8
RIGU_5 C9 C14 C13 C12 C11 C10)


All the hydrogen were positionned geometrically. The hydrogen linked to
 the Iridium atom was
not visible and was also positionned manually at 1.6 A
and refined with a riding model.

There os still residual density close to the iridium atoms. Care was taken to minimize the absorption problems (
collect with Mo radiation,analytical absoption correction based on the facies of the crystal) and no sign of twinning 
was see during data integration. THe largest residual density appear next to the disordered Iridium atom, 
and may indicate that our two-component model for the disorder may not be sufficient. However, these density peaks
represent only a small fraction of a possible iridium atom and the model was therefore left as it is.




;

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
B1_1 B 0.8292(5) 0.2489(3) 0.6808(2) 0.0479(13) Uani 1 1 d . . . . .
C2_1 C 0.8890(5) 0.1708(3) 0.66696(18) 0.0534(12) Uani 1 1 d . . . . .
C3_1 C 0.8561(5) 0.1462(3) 0.6278(2) 0.0561(13) Uani 1 1 d . . . . .
H3_1 H 0.7954 0.1734 0.6102 0.067 Uiso 1 1 calc R U . . .
C4_1 C 0.9094(6) 0.0826(3) 0.6135(2) 0.0664(17) Uani 1 1 d . . . . .
C5_1 C 0.8639(7) 0.0562(4) 0.5731(3) 0.083(2) Uani 1 1 d . . . . .
C6_1 C 0.9990(6) 0.0427(3) 0.6367(2) 0.0698(18) Uani 1 1 d . . . . .
H6_1 H 1.0349 -0.0007 0.6269 0.084 Uiso 1 1 calc R U . . .
C7_1 C 1.0360(6) 0.0672(3) 0.6748(2) 0.0733(19) Uani 1 1 d . . . . .
C8_1 C 1.1329(6) 0.0259(3) 0.7002(2) 0.096(2) Uani 1 1 d D U . . .
F8E_1 F 1.1599(15) 0.0476(11) 0.7392(6) 0.142(6) Uani 0.408(14) 1 d D U P A 3
F8C_1 F 1.1292(13) -0.0451(4) 0.7142(8) 0.130(5) Uani 0.408(14) 1 d D U P A 3
F8A_1 F 1.2126(8) 0.0233(9) 0.6711(4) 0.100(5) Uani 0.408(14) 1 d D U P A 3
F8D_1 F 1.1160(8) -0.0025(8) 0.7468(3) 0.129(5) Uani 0.592(14) 1 d D . P A 4
F8F_1 F 1.1967(7) 0.0693(5) 0.7025(6) 0.135(5) Uani 0.592(14) 1 d D U P A 4
F8B_1 F 1.1776(13) -0.0304(9) 0.6812(7) 0.192(8) Uani 0.592(14) 1 d D U P A 4
C9_1 C 0.9803(6) 0.1302(3) 0.6899(2) 0.0654(16) Uani 1 1 d . . . . .
H9_1 H 1.0061 0.1454 0.7166 0.079 Uiso 1 1 calc R U . . .
C10_1 C 0.8418(5) 0.2517(3) 0.73918(18) 0.0547(13) Uani 1 1 d . . . . .
F5A_1 F 0.9350(5) 0.0195(5) 0.5487(3) 0.156(3) Uani 1 1 d . . . . .
F5C_1 F 0.8141(7) 0.1088(4) 0.5394(2) 0.147(3) Uani 1 1 d . . . . .
F5B_1 F 0.8054(5) 0.0100(4) 0.5901(2) 0.128(2) Uani 1 1 d . . . . .
C11_1 C 0.8449(5) 0.1895(3) 0.77841(18) 0.0535(12) Uani 1 1 d . . . . .
H11_1 H 0.8481 0.1423 0.7710 0.064 Uiso 1 1 calc R U . . .
C12_1 C 0.8433(5) 0.1949(3) 0.82738(19) 0.0602(14) Uani 1 1 d . . . . .
C13_1 C 0.8464(5) 0.1274(4) 0.8680(2) 0.0692(14) Uani 1 1 d D U . . .
F13E_1 F 0.9006(14) 0.1269(10) 0.9071(5) 0.110(5) Uani 0.479(17) 1 d D U P B 5
F13A_1 F 0.8973(14) 0.0648(6) 0.8548(4) 0.107(4) Uani 0.479(17) 1 d D U P B 5
F13C_1 F 0.7611(8) 0.1149(9) 0.8813(7) 0.112(5) Uani 0.479(17) 1 d D U P B 5
F13D_1 F 0.7778(10) 0.1421(7) 0.9038(4) 0.098(4) Uani 0.521(17) 1 d D U P B 6
F13B_1 F 0.8162(16) 0.0729(6) 0.8546(4) 0.111(5) Uani 0.521(17) 1 d D U P B 6
F13F_1 F 0.9313(8) 0.1036(8) 0.8906(6) 0.095(4) Uani 0.521(17) 1 d D U P B 6
C14_1 C 0.8402(6) 0.2623(4) 0.8402(2) 0.0699(17) Uani 1 1 d . . . . .
H14_1 H 0.8404 0.2656 0.8739 0.084 Uiso 1 1 calc R U . . .
C15_1 C 0.8368(7) 0.3239(4) 0.8029(2) 0.0732(19) Uani 1 1 d . . . . .
C16_1 C 0.8313(11) 0.3981(5) 0.8156(3) 0.108(4) Uani 1 1 d . . . . .
F16A_1 F 0.7733(6) 0.4531(3) 0.7843(3) 0.143(3) Uani 1 1 d . . . . .
F16B_1 F 0.9276(7) 0.4176(3) 0.8078(2) 0.142(3) Uani 1 1 d . . . . .
F16C_1 F 0.8150(10) 0.4001(4) 0.8602(2) 0.217(5) Uani 1 1 d . . . . .
C17_1 C 0.8378(6) 0.3184(3) 0.7534(2) 0.0664(17) Uani 1 1 d . . . . .
H17_1 H 0.8356 0.3622 0.7284 0.080 Uiso 1 1 calc R U . . .
C18_1 C 0.8782(4) 0.3132(3) 0.64409(16) 0.0433(10) Uani 1 1 d . . . . .
C19_1 C 0.8376(4) 0.3474(3) 0.59674(17) 0.0459(10) Uani 1 1 d . . . . .
H19_1 H 0.7780 0.3350 0.5863 0.055 Uiso 1 1 calc R U . . .
C20_1 C 0.8818(4) 0.3991(3) 0.56440(17) 0.0458(10) Uani 1 1 d . . . . .
C21_1 C 0.8356(4) 0.4344(3) 0.51420(17) 0.0652(14) Uani 1 1 d D U . . .
F21D_1 F 0.8600(9) 0.4991(5) 0.4943(4) 0.093(4) Uani 0.457(13) 1 d D U P C 7
F21B_1 F 0.8305(13) 0.3894(8) 0.4851(5) 0.100(4) Uani 0.457(13) 1 d D U P C 7
F21F_1 F 0.7330(8) 0.4639(7) 0.5191(5) 0.085(3) Uani 0.457(13) 1 d D U P C 7
F21A_1 F 0.7913(11) 0.3883(7) 0.4966(4) 0.094(4) Uani 0.543(13) 1 d D U P C 8
F21C_1 F 0.9052(5) 0.4433(6) 0.4796(2) 0.078(3) Uani 0.543(13) 1 d D U P C 8
F21E_1 F 0.7635(11) 0.4925(7) 0.5133(5) 0.119(5) Uani 0.543(13) 1 d D U P C 8
C22_1 C 0.9695(4) 0.4184(3) 0.57810(19) 0.0487(11) Uani 1 1 d . . . . .
H22_1 H 0.9995 0.4540 0.5562 0.058 Uiso 1 1 calc R U . . .
C23_1 C 1.0116(4) 0.3844(3) 0.6241(2) 0.0502(11) Uani 1 1 d . . . . .
C24_1 C 0.9679(4) 0.3326(3) 0.65624(18) 0.0493(11) Uani 1 1 d . . . . .
H24_1 H 0.9999 0.3094 0.6875 0.059 Uiso 1 1 calc R U . . .
C25_1 C 1.1061(5) 0.4035(3) 0.6413(2) 0.0803(17) Uani 1 1 d D U . . .
F25A_1 F 1.1851(5) 0.3477(5) 0.6482(5) 0.100(4) Uani 0.566(13) 1 d D U P D 9
F25C_1 F 1.1287(12) 0.4666(5) 0.6182(6) 0.089(4) Uani 0.566(13) 1 d D U P D 9
F25E_1 F 1.0935(7) 0.4136(5) 0.6881(2) 0.074(2) Uani 0.566(13) 1 d D U P D 9
F25F_1 F 1.1480(15) 0.3755(10) 0.6791(6) 0.130(6) Uani 0.434(13) 1 d D U P D 10
F25B_1 F 1.1769(7) 0.3888(8) 0.6076(4) 0.109(4) Uani 0.434(13) 1 d D U P D 10
F25D_1 F 1.0997(16) 0.4762(4) 0.6269(8) 0.082(4) Uani 0.434(13) 1 d D U P D 10
C26_1 C 0.7059(4) 0.2638(3) 0.67277(18) 0.0505(12) Uani 1 1 d . . . . .
C27_1 C 0.6465(5) 0.3360(3) 0.6655(2) 0.0548(12) Uani 1 1 d . . . . .
H27_1 H 0.6797 0.3764 0.6629 0.066 Uiso 1 1 calc R U . . .
C28_1 C 0.5404(5) 0.3507(4) 0.6619(2) 0.0659(15) Uani 1 1 d . . . . .
C29_1 C 0.4846(6) 0.4303(5) 0.6549(4) 0.089(2) Uani 1 1 d . . . . .
F29B_1 F 0.4718(4) 0.4519(3) 0.6981(2) 0.1163(18) Uani 1 1 d . . . . .
F29A_1 F 0.3912(4) 0.4418(3) 0.6352(2) 0.1181(19) Uani 1 1 d . . . . .
F29C_1 F 0.5326(5) 0.4772(3) 0.6268(3) 0.135(2) Uani 1 1 d . . . . .
C30_1 C 0.4892(6) 0.2949(5) 0.6654(2) 0.0746(18) Uani 1 1 d . . . . .
H30_1 H 0.4170 0.3052 0.6630 0.090 Uiso 1 1 calc R U . . .
C31_1 C 0.5439(6) 0.2237(4) 0.6723(2) 0.0751(19) Uani 1 1 d . . . . .
C32_1 C 0.4873(8) 0.1607(6) 0.6720(3) 0.100(3) Uani 1 1 d . . . . .
F32A_1 F 0.5420(6) 0.0947(4) 0.6960(2) 0.146(3) Uani 1 1 d . . . . .
F32C_1 F 0.3987(6) 0.1719(5) 0.6883(4) 0.175(4) Uani 1 1 d . . . . .
F32B_1 F 0.4768(5) 0.1500(3) 0.6268(2) 0.123(2) Uani 1 1 d . . . . .
C33_1 C 0.6502(5) 0.2079(3) 0.6765(2) 0.0617(14) Uani 1 1 d . . . . .
H33_1 H 0.6858 0.1576 0.6822 0.074 Uiso 1 1 calc R U . . .
B1_2 B 1.1856(4) 0.7398(3) 0.82005(18) 0.0409(11) Uani 1 1 d . . . . .
C2_2 C 1.0611(4) 0.7601(3) 0.82238(17) 0.0438(10) Uani 1 1 d . . . . .
C3_2 C 1.0051(4) 0.7056(3) 0.84133(18) 0.0478(11) Uani 1 1 d . . . . .
H3_2 H 1.0410 0.6569 0.8558 0.057 Uiso 1 1 calc R U . . .
C4_2 C 0.9009(5) 0.7195(3) 0.8399(2) 0.0556(13) Uani 1 1 d . . . . .
C5_2 C 0.8458(5) 0.6579(4) 0.8615(3) 0.0676(16) Uani 1 1 d . . . . .
F5B_2 F 0.8606(4) 0.6378(3) 0.91092(16) 0.1015(15) Uani 1 1 d . . . . .
F5C_2 F 0.8790(4) 0.5975(2) 0.84474(18) 0.0888(13) Uani 1 1 d . . . . .
F5A_2 F 0.7466(3) 0.6758(3) 0.8540(2) 0.0967(15) Uani 1 1 d . . . . .
C6_2 C 0.8449(5) 0.7899(3) 0.8188(3) 0.0658(15) Uani 1 1 d . . . . .
H6_2 H 0.7726 0.7998 0.8177 0.079 Uiso 1 1 calc R U . . .
C7_2 C 0.8974(5) 0.8445(3) 0.7997(2) 0.0626(14) Uani 1 1 d . . . . .
C8_2 C 0.8382(6) 0.9210(4) 0.7765(3) 0.094(2) Uani 1 1 d D U . . .
F8A_2 F 0.8754(11) 0.9464(5) 0.7304(4) 0.102(4) Uani 0.458(13) 1 d D U P E 11
F8C_2 F 0.8541(15) 0.9725(6) 0.7977(6) 0.120(5) Uani 0.458(13) 1 d D U P E 11
F8E_2 F 0.7424(9) 0.9290(9) 0.7690(8) 0.136(6) Uani 0.458(13) 1 d D U P E 11
F8B_2 F 0.8884(9) 0.9718(6) 0.7663(8) 0.139(5) Uani 0.542(13) 1 d D U P E 12
F8F_2 F 0.7796(11) 0.9196(7) 0.7406(5) 0.125(4) Uani 0.542(13) 1 d D U P E 12
F8D_2 F 0.7670(9) 0.9453(5) 0.8084(5) 0.114(4) Uani 0.542(13) 1 d D U P E 12
C9_2 C 1.0011(5) 0.8305(3) 0.8013(2) 0.0523(12) Uani 1 1 d . . . . .
H9_2 H 1.0345 0.8698 0.7876 0.063 Uiso 1 1 calc R U . . .
C10_2 C 1.2347(4) 0.8128(2) 0.81603(16) 0.0405(9) Uani 1 1 d . . . . .
C11_2 C 1.1993(4) 0.8617(3) 0.84679(18) 0.0467(11) Uani 1 1 d . . . . .
H11_2 H 1.1425 0.8545 0.8671 0.056 Uiso 1 1 calc R U . . .
C12_2 C 1.2454(4) 0.9209(3) 0.8485(2) 0.0517(12) Uani 1 1 d . . . . .
C13_2 C 1.2015(7) 0.9713(5) 0.8824(4) 0.090(2) Uani 1 1 d . . . . .
F13A_2 F 1.2688(4) 1.0120(4) 0.8901(3) 0.137(3) Uani 1 1 d . . . . .
F13B_2 F 1.1222(5) 1.0176(3) 0.8659(3) 0.145(3) Uani 1 1 d . . . . .
F13C_2 F 1.1807(7) 0.9338(4) 0.9264(3) 0.159(3) Uani 1 1 d . . . . .
C14_2 C 1.3270(4) 0.9342(3) 0.81952(19) 0.0507(12) Uani 1 1 d . . . . .
H14_2 H 1.3568 0.9755 0.8202 0.061 Uiso 1 1 calc R U . . .
C15_2 C 1.3640(5) 0.8859(3) 0.78952(18) 0.0521(12) Uani 1 1 d . . . . .
C16_2 C 1.4563(8) 0.8955(5) 0.7600(3) 0.085(2) Uani 1 1 d . . . . .
F16A_2 F 1.5384(5) 0.8545(6) 0.7819(3) 0.174(4) Uani 1 1 d . . . . .
F16B_2 F 1.4702(7) 0.9628(4) 0.7494(3) 0.175(4) Uani 1 1 d . . . . .
F16C_2 F 1.4554(5) 0.8767(3) 0.71678(18) 0.1089(17) Uani 1 1 d . . . . .
C17_2 C 1.3190(4) 0.8260(3) 0.78771(17) 0.0481(11) Uani 1 1 d . . . . .
H17_2 H 1.3466 0.7936 0.7667 0.058 Uiso 1 1 calc R U . . .
C18_2 C 1.2072(4) 0.6999(3) 0.77235(17) 0.0455(10) Uani 1 1 d . . . . .
C19_2 C 1.2205(4) 0.6224(3) 0.7795(2) 0.0493(11) Uani 1 1 d . . . . .
H19_2 H 1.2233 0.5937 0.8125 0.059 Uiso 1 1 calc R U . . .
C20_2 C 1.2299(4) 0.5857(4) 0.7406(2) 0.0608(15) Uani 1 1 d . . . . .
C21_2 C 1.2410(5) 0.5031(4) 0.7531(3) 0.079(2) Uani 1 1 d . . . . .
F21B_2 F 1.1627(3) 0.4815(2) 0.7774(2) 0.0957(15) Uani 1 1 d . . . . .
F21A_2 F 1.2521(4) 0.4735(3) 0.7134(2) 0.117(2) Uani 1 1 d . . . . .
F21C_2 F 1.3231(3) 0.4688(3) 0.7826(2) 0.1014(16) Uani 1 1 d . . . . .
C22_2 C 1.2243(4) 0.6243(4) 0.6933(3) 0.0690(18) Uani 1 1 d . . . . .
H22_2 H 1.2289 0.5994 0.6668 0.083 Uiso 1 1 calc R U . . .
C23_2 C 1.2117(4) 0.7000(5) 0.6841(2) 0.0678(18) Uani 1 1 d . . . . .
C24_2 C 1.2020(4) 0.7385(4) 0.72331(19) 0.0554(13) Uani 1 1 d . . . . .
H24_2 H 1.1920 0.7912 0.7158 0.067 Uiso 1 1 calc R U . . .
C25_2 C 1.2007(6) 0.7450(7) 0.6322(2) 0.097(3) Uani 1 1 d . . . . .
F25A_2 F 1.1226(4) 0.7320(4) 0.60878(17) 0.128(2) Uani 1 1 d . . . . .
F25B_2 F 1.2784(4) 0.7228(5) 0.60443(16) 0.137(3) Uani 1 1 d . . . . .
F25C_2 F 1.1889(8) 0.8150(4) 0.62703(17) 0.162(3) Uani 1 1 d . . . . .
C26_2 C 1.2406(4) 0.6836(2) 0.87009(17) 0.0434(10) Uani 1 1 d . . . . .
C27_2 C 1.3382(4) 0.6410(3) 0.86921(18) 0.0481(11) Uani 1 1 d . . . . .
H27_2 H 1.3714 0.6427 0.8384 0.058 Uiso 1 1 calc R U . . .
C28_2 C 1.3892(5) 0.5960(3) 0.9115(2) 0.0594(14) Uani 1 1 d . . . . .
F29C_2 F 1.5571(8) 0.5591(7) 0.9466(4) 0.093(3) Uani 0.506(16) 1 d D U P F 13
F29E_2 F 1.5476(8) 0.5738(9) 0.8723(4) 0.110(5) Uani 0.506(16) 1 d D U P F 13
F29A_2 F 1.5014(19) 0.4795(8) 0.9222(7) 0.100(5) Uani 0.506(16) 1 d D U P F 13
F29B_2 F 1.499(2) 0.4834(8) 0.9388(5) 0.094(5) Uani 0.494(16) 1 d D U P F 14
F29D_2 F 1.5651(10) 0.5786(9) 0.9146(9) 0.140(6) Uani 0.494(16) 1 d D U P F 14
F29F_2 F 1.5061(10) 0.5313(7) 0.8625(4) 0.099(4) Uani 0.494(16) 1 d D U P F 14
C29_2 C 1.4932(6) 0.5499(4) 0.9087(3) 0.0788(17) Uani 1 1 d D U . . .
C30_2 C 1.3426(6) 0.5919(4) 0.9571(2) 0.0743(18) Uani 1 1 d . . . . .
H30_2 H 1.3763 0.5607 0.9862 0.089 Uiso 1 1 calc R U . . .
C31_2 C 1.2485(6) 0.6332(4) 0.9592(2) 0.0705(17) Uani 1 1 d . . . . .
C32_2 C 1.1993(7) 0.6339(6) 1.0077(2) 0.105(2) Uani 1 1 d D U . . .
F32A_2 F 1.1001(8) 0.6394(10) 1.0038(6) 0.122(4) Uani 0.639(15) 1 d D U P G 15
F32C_2 F 1.1922(9) 0.7001(6) 1.0235(3) 0.126(4) Uani 0.639(15) 1 d D U P G 15
F32E_2 F 1.2392(11) 0.5840(9) 1.0443(3) 0.150(6) Uani 0.639(15) 1 d D U P G 15
F32B_2 F 1.1074(13) 0.6646(12) 1.0106(9) 0.098(5) Uani 0.361(15) 1 d D U P G 16
F32D_2 F 1.2586(14) 0.6419(15) 1.0412(5) 0.124(6) Uani 0.361(15) 1 d D U P G 16
F32F_2 F 1.1982(16) 0.5559(9) 1.0303(6) 0.107(5) Uani 0.361(15) 1 d D U P G 16
C33_2 C 1.1964(5) 0.6791(3) 0.91683(18) 0.0532(12) Uani 1 1 d . . . . .
H33_2 H 1.1301 0.7075 0.9198 0.064 Uiso 1 1 calc R U . . .
Ir1_3 Ir 0.77801(2) 0.74454(2) 0.54057(2) 0.04712(8) Uani 1 1 d . . . . .
H1_3 H 0.7228 0.7310 0.4940 0.057 Uiso 1 1 d R U . . .
P2_3 P 0.61544(9) 0.75485(7) 0.57669(4) 0.0447(3) Uani 1 1 d . . . . .
C3_3 C 0.6143(4) 0.6999(3) 0.64181(17) 0.0477(11) Uani 1 1 d . . . . .
H3_3 H 0.6677 0.6537 0.6435 0.057 Uiso 1 1 calc R U . . .
C4_3 C 0.6467(4) 0.7381(3) 0.68044(18) 0.0520(12) Uani 1 1 d . . . . .
H4A_3 H 0.7086 0.7573 0.6693 0.062 Uiso 1 1 calc R U . . .
H4B_3 H 0.5918 0.7806 0.6839 0.062 Uiso 1 1 calc R U . . .
C5_3 C 0.6685(5) 0.6832(4) 0.7306(2) 0.0628(14) Uani 1 1 d . . . . .
H5A_3 H 0.7254 0.6417 0.7275 0.075 Uiso 1 1 calc R U . . .
H5B_3 H 0.6890 0.7086 0.7552 0.075 Uiso 1 1 calc R U . . .
C6_3 C 0.5737(5) 0.6529(4) 0.7481(2) 0.0710(17) Uani 1 1 d . . . . .
H6A_3 H 0.5902 0.6146 0.7792 0.085 Uiso 1 1 calc R U . . .
H6B_3 H 0.5197 0.6936 0.7552 0.085 Uiso 1 1 calc R U . . .
C7_3 C 0.5351(6) 0.6193(4) 0.7096(2) 0.0737(18) Uani 1 1 d . . . . .
H7A_3 H 0.4711 0.6035 0.7210 0.088 Uiso 1 1 calc R U . . .
H7B_3 H 0.5857 0.5745 0.7059 0.088 Uiso 1 1 calc R U . . .
C8_3 C 0.5156(5) 0.6734(4) 0.6592(2) 0.0655(16) Uani 1 1 d . . . . .
H8A_3 H 0.4611 0.7166 0.6619 0.079 Uiso 1 1 calc R U . . .
H8B_3 H 0.4931 0.6486 0.6348 0.079 Uiso 1 1 calc R U . . .
C9_3 C 0.5455(5) 0.8510(3) 0.5734(2) 0.0621(16) Uani 1 1 d . . . . .
H9_3 H 0.5458 0.8758 0.5376 0.075 Uiso 1 1 calc R U . . .
C10_3 C 0.5969(6) 0.8974(3) 0.6001(2) 0.076(2) Uani 1 1 d . . . . .
H10A_3 H 0.5922 0.8799 0.6364 0.091 Uiso 1 1 calc R U . . .
H10B_3 H 0.6699 0.8911 0.5917 0.091 Uiso 1 1 calc R U . . .
C11_3 C 0.5451(8) 0.9800(4) 0.5848(3) 0.107(4) Uani 1 1 d . . . . .
H11A_3 H 0.5777 1.0091 0.6029 0.129 Uiso 1 1 calc R U . . .
H11B_3 H 0.5540 0.9982 0.5490 0.129 Uiso 1 1 calc R U . . .
C12_3 C 0.4322(10) 0.9913(6) 0.5961(4) 0.135(6) Uani 1 1 d . . . . .
H12A_3 H 0.4234 0.9791 0.6324 0.162 Uiso 1 1 calc R U . . .
H12B_3 H 0.3995 1.0441 0.5835 0.162 Uiso 1 1 calc R U . . .
C13_3 C 0.3814(8) 0.9439(7) 0.5730(3) 0.130(5) Uani 1 1 d . . . . .
H13A_3 H 0.3814 0.9613 0.5366 0.156 Uiso 1 1 calc R U . . .
H13B_3 H 0.3096 0.9497 0.5835 0.156 Uiso 1 1 calc R U . . .
C14_3 C 0.4325(5) 0.8618(5) 0.5867(3) 0.085(2) Uani 1 1 d . . . . .
H14A_3 H 0.3981 0.8335 0.5687 0.102 Uiso 1 1 calc R U . . .
H14B_3 H 0.4261 0.8424 0.6226 0.102 Uiso 1 1 calc R U . . .
C15_3 C 0.5283(4) 0.7157(4) 0.5433(2) 0.0660(17) Uani 1 1 d . . . . .
H15_3 H 0.4639 0.7182 0.5625 0.079 Uiso 1 1 calc R U . . .
C16_3 C 0.4978(5) 0.7601(5) 0.4907(2) 0.078(2) Uani 1 1 d . . . . .
H16A_3 H 0.5586 0.7591 0.4696 0.093 Uiso 1 1 calc R U . . .
H16B_3 H 0.4676 0.8125 0.4911 0.093 Uiso 1 1 calc R U . . .
C17_3 C 0.4175(6) 0.7238(7) 0.4692(3) 0.107(4) Uani 1 1 d . . . . .
H17A_3 H 0.3548 0.7291 0.4889 0.128 Uiso 1 1 calc R U . . .
H17B_3 H 0.3994 0.7507 0.4347 0.128 Uiso 1 1 calc R U . . .
C18_3 C 0.4582(8) 0.6422(7) 0.4703(3) 0.109(3) Uani 1 1 d . . . . .
H18A_3 H 0.4055 0.6213 0.4572 0.131 Uiso 1 1 calc R U . . .
H18B_3 H 0.5186 0.6366 0.4491 0.131 Uiso 1 1 calc R U . . .
C19_3 C 0.4869(7) 0.6008(6) 0.5224(3) 0.099(3) Uani 1 1 d . . . . .
H19A_3 H 0.5138 0.5476 0.5231 0.119 Uiso 1 1 calc R U . . .
H19B_3 H 0.4259 0.6048 0.5434 0.119 Uiso 1 1 calc R U . . .
C20_3 C 0.5680(5) 0.6333(4) 0.5430(2) 0.0688(16) Uani 1 1 d . . . . .
H20A_3 H 0.6295 0.6281 0.5225 0.083 Uiso 1 1 calc R U . . .
H20B_3 H 0.5875 0.6050 0.5772 0.083 Uiso 1 1 calc R U . . .
N21_3 N 0.8514(3) 0.7584(3) 0.60641(16) 0.0519(10) Uani 1 1 d . . . . .
C22_3 C 0.8682(5) 0.8196(4) 0.6170(2) 0.0676(16) Uani 1 1 d . . . . .
H22_3 H 0.8500 0.8645 0.5926 0.081 Uiso 1 1 calc R U . . .
C23_3 C 0.9107(7) 0.8229(6) 0.6612(3) 0.089(2) Uani 1 1 d . . . . .
H23_3 H 0.9180 0.8690 0.6675 0.106 Uiso 1 1 calc R U . . .
C24_3 C 0.9419(6) 0.7581(6) 0.6955(3) 0.091(3) Uani 1 1 d . . . . .
H24_3 H 0.9722 0.7591 0.7258 0.110 Uiso 1 1 calc R U . . .
C25_3 C 0.9299(5) 0.6914(5) 0.6867(2) 0.0734(19) Uani 1 1 d . . . . .
C26_3 C 0.9580(6) 0.6237(7) 0.7195(3) 0.094(3) Uani 1 1 d . . . . .
H26_3 H 0.9890 0.6216 0.7503 0.113 Uiso 1 1 calc R U . . .
C27_3 C 0.9427(6) 0.5610(6) 0.7088(3) 0.096(3) Uani 1 1 d . . . . .
H27_3 H 0.9632 0.5152 0.7321 0.115 Uiso 1 1 calc R U . . .
C28_3 C 0.8955(5) 0.5620(4) 0.6625(3) 0.080(2) Uani 1 1 d . . . . .
H28_3 H 0.8839 0.5172 0.6557 0.096 Uiso 1 1 calc R U . . .
C29_3 C 0.8674(4) 0.6278(4) 0.6282(2) 0.0614(14) Uani 1 1 d . . . . .
C30_3 C 0.8195(5) 0.6332(3) 0.5784(2) 0.0551(12) Uani 1 1 d . . . . .
H30A_3 H 0.7585 0.6109 0.5831 0.066 Uiso 1 1 calc R U . . .
H30B_3 H 0.8686 0.6052 0.5586 0.066 Uiso 1 1 calc R U . . .
C31_3 C 0.8822(4) 0.6927(4) 0.6401(2) 0.0572(13) Uani 1 1 d . . . . .
C32_3 C 0.8871(4) 0.7168(3) 0.4805(2) 0.0558(13) Uani 1 1 d . . . . .
H32_3 H 0.9036 0.6628 0.4799 0.067 Uiso 1 1 calc R U . . .
C33_3 C 0.9408(4) 0.7349(4) 0.5164(2) 0.0604(14) Uani 1 1 d . . . . .
H33_3 H 0.9899 0.6921 0.5366 0.072 Uiso 1 1 calc R U . . .
C34_3 C 0.9721(5) 0.8085(5) 0.5089(3) 0.0763(19) Uani 1 1 d . . . . .
H34A_3 H 1.0281 0.8091 0.4849 0.092 Uiso 1 1 calc R U . . .
H34B_3 H 0.9994 0.8128 0.5407 0.092 Uiso 1 1 calc R U . . .
C35_3 C 0.8866(6) 0.8767(4) 0.4902(3) 0.0745(19) Uani 1 1 d . . . . .
H35A_3 H 0.8901 0.8917 0.4538 0.089 Uiso 1 1 calc R U . . .
H35B_3 H 0.8984 0.9184 0.5041 0.089 Uiso 1 1 calc R U . . .
C36_3 C 0.7782(5) 0.8636(3) 0.5040(2) 0.0645(16) Uani 1 1 d . . . . .
H36_3 H 0.7379 0.9005 0.5218 0.077 Uiso 1 1 calc R U . . .
C37_3 C 0.7212(5) 0.8382(3) 0.4750(2) 0.0615(15) Uani 1 1 d . . . . .
H37_3 H 0.6467 0.8596 0.4759 0.074 Uiso 1 1 calc R U . . .
C38_3 C 0.7534(5) 0.8154(4) 0.4272(2) 0.0675(16) Uani 1 1 d . . . . .
H38A_3 H 0.7495 0.8605 0.4006 0.081 Uiso 1 1 calc R U . . .
H38B_3 H 0.7051 0.7869 0.4185 0.081 Uiso 1 1 calc R U . . .
C39_3 C 0.8611(5) 0.7681(4) 0.4298(2) 0.0634(15) Uani 1 1 d . . . . .
H39A_3 H 0.8677 0.7379 0.4045 0.076 Uiso 1 1 calc R U . . .
H39B_3 H 0.9105 0.8012 0.4223 0.076 Uiso 1 1 calc R U . . .
Ir1_4 Ir 0.41177(2) 0.19495(2) 0.97473(2) 0.04532(10) Uani 0.7224(7) 1 d . . P
H 1
H1_4 H 0.3509 0.1670 1.0232 0.054 Uiso 0.7224(7) 1 d R U P H 1
P2_4 P 0.24675(11) 0.23821(8) 0.93904(6) 0.0316(3) Uani 0.7224(7) 1 d . . P H 1
C3_4 C 0.2358(5) 0.2213(4) 0.8761(3) 0.0399(16) Uani 0.7224(7) 1 d D . P H 1
H3_4 H 0.2851 0.1737 0.8759 0.048 Uiso 0.7224(7) 1 calc R U P H 1
C4_4 C 0.2702(6) 0.2800(4) 0.8347(2) 0.0513(16) Uani 0.7224(7) 1 d D . P H 1
H4A_4 H 0.2202 0.3276 0.8310 0.062 Uiso 0.7224(7) 1 calc R U P H 1
H4B_4 H 0.3367 0.2881 0.8442 0.062 Uiso 0.7224(7) 1 calc R U P H 1
C5_4 C 0.2798(6) 0.2564(5) 0.7853(3) 0.065(2) Uani 0.7224(7) 1 d D . P H 1
H5A_4 H 0.3312 0.2095 0.7884 0.078 Uiso 0.7224(7) 1 calc R U P H 1
H5B_4 H 0.3027 0.2950 0.7598 0.078 Uiso 0.7224(7) 1 calc R U P H 1
C6_4 C 0.1769(7) 0.2451(7) 0.7697(3) 0.079(3) Uani 0.7224(7) 1 d D . P H 1
H6A_4 H 0.1842 0.2273 0.7385 0.094 Uiso 0.7224(7) 1 calc R U P H 1
H6B_4 H 0.1272 0.2931 0.7637 0.094 Uiso 0.7224(7) 1 calc R U P H 1
C7_4 C 0.1377(7) 0.1885(6) 0.8100(3) 0.072(3) Uani 0.7224(7) 1 d D . P H 1
H7A_4 H 0.0690 0.1846 0.8003 0.086 Uiso 0.7224(7) 1 calc R U P H 1
H7B_4 H 0.1834 0.1392 0.8130 0.086 Uiso 0.7224(7) 1 calc R U P H 1
C8_4 C 0.1323(6) 0.2100(6) 0.8601(3) 0.053(2) Uani 0.7224(7) 1 d D . P H 1
H8A_4 H 0.1105 0.1705 0.8853 0.064 Uiso 0.7224(7) 1 calc R U P H 1
H8B_4 H 0.0807 0.2565 0.8582 0.064 Uiso 0.7224(7) 1 calc R U P H 1
C9_4 C 0.1522(6) 0.1901(3) 0.9753(2) 0.0358(13) Uani 0.7224(7) 1 d D . P H 1
H9_4 H 0.0867 0.2075 0.9558 0.043 Uiso 0.7224(7) 1 calc R U P H 1
C10_4 C 0.1802(6) 0.1049(3) 0.9816(3) 0.0455(15) Uani 0.7224(7) 1 d D . P H 1
H10A_4 H 0.2437 0.0846 1.0018 0.055 Uiso 0.7224(7) 1 calc R U P H 1
H10B_4 H 0.1922 0.0923 0.9489 0.055 Uiso 0.7224(7) 1 calc R U P H 1
C11_4 C 0.0929(10) 0.0701(8) 1.0074(5) 0.062(4) Uani 0.7224(7) 1 d D . P H 1
H11A_4 H 0.0300 0.0894 0.9867 0.075 Uiso 0.7224(7) 1 calc R U P H 1
H11B_4 H 0.1108 0.0155 1.0112 0.075 Uiso 0.7224(7) 1 calc R U P H 1
C12_4 C 0.0741(7) 0.0889(4) 1.0586(3) 0.062(2) Uani 0.7224(7) 1 d D . P H 1
H12A_4 H 0.0181 0.0663 1.0748 0.074 Uiso 0.7224(7) 1 calc R U P H 1
H12B_4 H 0.1362 0.0683 1.0796 0.074 Uiso 0.7224(7) 1 calc R U P H 1
C13_4 C 0.0461(6) 0.1728(4) 1.0526(3) 0.0511(16) Uani 0.7224(7) 1 d D . P H 1
H13A_4 H 0.0354 0.1848 1.0856 0.061 Uiso 0.7224(7) 1 calc R U P H 1
H13B_4 H -0.0186 0.1926 1.0334 0.061 Uiso 0.7224(7) 1 calc R U P H 1
C14_4 C 0.1303(14) 0.2103(10) 1.0260(3) 0.041(3) Uani 0.7224(7) 1 d D . P H 1
H14A_4 H 0.1086 0.2649 1.0213 0.049 Uiso 0.7224(7) 1 calc R U P H 1
H14B_4 H 0.1933 0.1941 1.0467 0.049 Uiso 0.7224(7) 1 calc R U P H 1
C15_4 C 0.1900(7) 0.3376(4) 0.9375(3) 0.0464(19) Uani 0.7224(7) 1 d D . P H 1
H15_4 H 0.1924 0.3420 0.9728 0.056 Uiso 0.7224(7) 1 calc R U P H 1
C16_4 C 0.0785(5) 0.3642(4) 0.9222(3) 0.0515(17) Uani 0.7224(7) 1 d D . P H 1
H16A_4 H 0.0388 0.3280 0.9398 0.062 Uiso 0.7224(7) 1 calc R U P H 1
H16B_4 H 0.0707 0.3684 0.8862 0.062 Uiso 0.7224(7) 1 calc R U P H 1
C17_4 C 0.0380(6) 0.4401(4) 0.9347(4) 0.066(2) Uani 0.7224(7) 1 d D . P H 1
H17A_4 H -0.0336 0.4584 0.9230 0.080 Uiso 0.7224(7) 1 calc R U P H 1
H17B_4 H 0.0393 0.4343 0.9711 0.080 Uiso 0.7224(7) 1 calc R U P H 1
C18_4 C 0.1000(11) 0.4969(7) 0.9114(7) 0.083(5) Uani 0.7224(7) 1 d D . P H 1
H18A_4 H 0.0752 0.5434 0.9229 0.099 Uiso 0.7224(7) 1 calc R U P H 1
H18B_4 H 0.0910 0.5082 0.8750 0.099 Uiso 0.7224(7) 1 calc R U P H 1
C19_4 C 0.2131(7) 0.4680(4) 0.9250(4) 0.079(3) Uani 0.7224(7) 1 d D . P H 1
H19A_4 H 0.2233 0.4611 0.9611 0.095 Uiso 0.7224(7) 1 calc R U P H 1
H19B_4 H 0.2527 0.5046 0.9079 0.095 Uiso 0.7224(7) 1 calc R U P H 1
C20_4 C 0.2508(6) 0.3935(3) 0.9095(3) 0.0575(19) Uani 0.7224(7) 1 d D . P H 1
H20A_4 H 0.2408 0.4002 0.8734 0.069 Uiso 0.7224(7) 1 calc R U P H 1
H20B_4 H 0.3243 0.3750 0.9176 0.069 Uiso 0.7224(7) 1 calc R U P H 1
N21_4 N 0.4855(4) 0.2360(3) 0.9055(2) 0.0488(13) Uani 0.7224(7) 1 d . U P H 1
C22_4 C 0.5074(6) 0.3024(5) 0.8885(4) 0.070(2) Uani 0.7224(7) 1 d . U P H 1
H22_4 H 0.4917 0.3379 0.9085 0.083 Uiso 0.7224(7) 1 calc R U P H 1
C23_4 C 0.5525(9) 0.3233(8) 0.8425(6) 0.083(3) Uani 0.7224(7) 1 d . U P H 1
H23_4 H 0.5679 0.3713 0.8324 0.100 Uiso 0.7224(7) 1 calc R U P H 1
C24_4 C 0.5740(8) 0.2732(7) 0.8126(5) 0.086(3) Uani 0.7224(7) 1 d . U P H 1
H24_4 H 0.6022 0.2867 0.7809 0.104 Uiso 0.7224(7) 1 calc R U P H 1
C25_4 C 0.5540(6) 0.2020(5) 0.8292(3) 0.0640(18) Uani 0.7224(7) 1 d . U P H 1
C26_4 C 0.5774(7) 0.1446(6) 0.8035(4) 0.072(2) Uani 0.7224(7) 1 d . U P H 1
H26_4 H 0.6119 0.1519 0.7730 0.087 Uiso 0.7224(7) 1 calc R U P H 1
C27_4 C 0.5506(8) 0.0790(6) 0.8221(4) 0.076(2) Uani 0.7224(7) 1 d . U P H 1
H27_4 H 0.5637 0.0422 0.8030 0.091 Uiso 0.7224(7) 1 calc R U P H 1
C28_4 C 0.5080(6) 0.0635(5) 0.8647(3) 0.0623(18) Uani 0.7224(7) 1 d . U P H 1
H28_4 H 0.4934 0.0155 0.8759 0.075 Uiso 0.7224(7) 1 calc R U P H 1
C29_4 C 0.4828(5) 0.1153(4) 0.8944(3) 0.0447(13) Uani 0.7224(7) 1 d . U P H 1
C30_4 C 0.4312(8) 0.1012(8) 0.9437(4) 0.044(2) Uani 0.7224(7) 1 d . U P H 1
H30A_4 H 0.4731 0.0579 0.9665 0.052 Uiso 0.7224(7) 1 calc R U P H 1
H30B_4 H 0.3640 0.0895 0.9392 0.052 Uiso 0.7224(7) 1 calc R U P H 1
C31_4 C 0.5067(5) 0.1854(4) 0.8768(3) 0.0494(14) Uani 0.7224(7) 1 d . U P H 1
C32_4 C 0.4412(7) 0.2938(5) 1.0022(4) 0.071(3) Uani 0.7224(7) 1 d . . P H 1
H32_4 H 0.4085 0.3430 0.9812 0.085 Uiso 0.7224(7) 1 calc R U P H 1
C33_4 C 0.5759(6) 0.1556(5) 0.9981(4) 0.061(2) Uani 0.7224(7) 1 d . . P H 1
H33_4 H 0.6142 0.1185 0.9799 0.074 Uiso 0.7224(7) 1 calc R U P H 1
C34_4 C 0.6259(8) 0.2213(6) 0.9962(5) 0.091(4) Uani 0.7224(7) 1 d . . P H 1
H34A_4 H 0.6474 0.2390 0.9620 0.109 Uiso 0.7224(7) 1 calc R U P H 1
H34B_4 H 0.6877 0.2050 1.0178 0.109 Uiso 0.7224(7) 1 calc R U P H 1
C35_4 C 0.5038(8) 0.1543(6) 1.0843(4) 0.079(3) Uani 0.7224(7) 1 d . . P H 1
H35A_4 H 0.5033 0.1120 1.1127 0.095 Uiso 0.7224(7) 1 calc R U P H 1
H35B_4 H 0.5626 0.1762 1.0891 0.095 Uiso 0.7224(7) 1 calc R U P H 1
C36_4 C 0.5189(7) 0.1247(5) 1.0367(3) 0.068(2) Uani 0.7224(7) 1 d . . P H 1
H36_4 H 0.5243 0.0699 1.0416 0.081 Uiso 0.7224(7) 1 calc R U P H 1
C37_4 C 0.3739(7) 0.2599(5) 1.0355(4) 0.065(3) Uani 0.7224(7) 1 d . . P H 1
H37_4 H 0.3026 0.2896 1.0339 0.078 Uiso 0.7224(7) 1 calc R U P H 1
C38_4 C 0.4063(11) 0.2124(8) 1.0845(4) 0.091(4) Uani 0.7224(7) 1 d . . P H 1
H38A_4 H 0.3509 0.1868 1.0979 0.109 Uiso 0.7224(7) 1 calc R U P H 1
H38B_4 H 0.4164 0.2444 1.1071 0.109 Uiso 0.7224(7) 1 calc R U P H 1
C39_4 C 0.5537(8) 0.2860(6) 1.0131(5) 0.091(4) Uani 0.7224(7) 1 d . . P H 1
H39A_4 H 0.5632 0.2795 1.0492 0.109 Uiso 0.7224(7) 1 calc R U P H 1
H39B_4 H 0.5740 0.3330 0.9969 0.109 Uiso 0.7224(7) 1 calc R U P H 1
Ir1_5 Ir 0.26722(5) 0.15933(3) 0.97645(2) 0.0417(2) Uani 0.2776(7) 1 d . . P H
2
H1_5 H 0.1876 0.1420 0.9410 0.050 Uiso 0.2776(7) 1 d R U P H 2
P2_5 P 0.2736(3) 0.2593(2) 0.9102(2) 0.0403(9) Uani 0.2776(7) 1 d . . P H 2
C3_5 C 0.4046(13) 0.2739(10) 0.8932(6) 0.049(4) Uani 0.2776(7) 1 d D U P H 2
H3_5 H 0.4495 0.2232 0.8998 0.058 Uiso 0.2776(7) 1 calc R U P H 2
C4_5 C 0.4499(12) 0.3176(10) 0.9244(8) 0.053(4) Uani 0.2776(7) 1 d D U P H 2
H4A_5 H 0.4172 0.3710 0.9145 0.064 Uiso 0.2776(7) 1 calc R U P H 2
H4B_5 H 0.4354 0.2999 0.9598 0.064 Uiso 0.2776(7) 1 calc R U P H 2
C5_5 C 0.5651(14) 0.3083(14) 0.9178(9) 0.070(5) Uani 0.2776(7) 1 d D U P H 2
H5A_5 H 0.5933 0.3361 0.9386 0.084 Uiso 0.2776(7) 1 calc R U P H 2
H5B_5 H 0.5987 0.2552 0.9278 0.084 Uiso 0.2776(7) 1 calc R U P H 2
C6_5 C 0.583(2) 0.3385(16) 0.8632(8) 0.072(6) Uani 0.2776(7) 1 d D U P H 2
H6A_5 H 0.6577 0.3306 0.8581 0.087 Uiso 0.2776(7) 1 calc R U P H 2
H6B_5 H 0.5560 0.3928 0.8554 0.087 Uiso 0.2776(7) 1 calc R U P H 2
C7_5 C 0.5363(17) 0.3046(17) 0.8261(11) 0.066(6) Uani 0.2776(7) 1 d D U P H 2
H7A_5 H 0.5711 0.2521 0.8288 0.079 Uiso 0.2776(7) 1 calc R U P H 2
H7B_5 H 0.5433 0.3324 0.7918 0.079 Uiso 0.2776(7) 1 calc R U P H 2
C8_5 C 0.4225(15) 0.3096(14) 0.8387(7) 0.066(5) Uani 0.2776(7) 1 d D U P H 2
H8A_5 H 0.3875 0.3625 0.8317 0.079 Uiso 0.2776(7) 1 calc R U P H 2
H8B_5 H 0.3915 0.2847 0.8169 0.079 Uiso 0.2776(7) 1 calc R U P H 2
C9_5 C 0.2267(11) 0.2442(10) 0.8547(8) 0.038(4) Uani 0.2776(7) 1 d D U P H 2
H9_5 H 0.2367 0.2885 0.8291 0.046 Uiso 0.2776(7) 1 calc R U P H 2
C10_5 C 0.2849(16) 0.1781(10) 0.8346(6) 0.056(4) Uani 0.2776(7) 1 d D U P H 2
H10A_5 H 0.3588 0.1770 0.8362 0.067 Uiso 0.2776(7) 1 calc R U P H 2
H10B_5 H 0.2724 0.1316 0.8561 0.067 Uiso 0.2776(7) 1 calc R U P H 2
C11_5 C 0.2552(14) 0.1803(13) 0.7813(7) 0.061(4) Uani 0.2776(7) 1 d D U P H 2
H11A_5 H 0.2739 0.2239 0.7588 0.073 Uiso 0.2776(7) 1 calc R U P H 2
H11B_5 H 0.2928 0.1350 0.7713 0.073 Uiso 0.2776(7) 1 calc R U P H 2
C12_5 C 0.1415(14) 0.1849(13) 0.7771(9) 0.067(5) Uani 0.2776(7) 1 d D U P H 2
H12A_5 H 0.1248 0.1379 0.7958 0.080 Uiso 0.2776(7) 1 calc R U P H 2
H12B_5 H 0.1223 0.1911 0.7420 0.080 Uiso 0.2776(7) 1 calc R U P H 2
C13_5 C 0.0799(16) 0.2493(13) 0.7970(7) 0.062(4) Uani 0.2776(7) 1 d D U P H 2
H13A_5 H 0.0066 0.2480 0.7960 0.074 Uiso 0.2776(7) 1 calc R U P H 2
H13B_5 H 0.0895 0.2968 0.7757 0.074 Uiso 0.2776(7) 1 calc R U P H 2
C14_5 C 0.1127(14) 0.2449(13) 0.8499(7) 0.048(4) Uani 0.2776(7) 1 d D U P H 2
H14A_5 H 0.0976 0.1993 0.8716 0.057 Uiso 0.2776(7) 1 calc R U P H 2
H14B_5 H 0.0726 0.2881 0.8616 0.057 Uiso 0.2776(7) 1 calc R U P H 2
C15_5 C 0.191(2) 0.3511(12) 0.9184(7) 0.049(5) Uani 0.2776(7) 1 d D U P H 2
H15_5 H 0.1226 0.3401 0.9270 0.059 Uiso 0.2776(7) 1 calc R U P H 2
C16_5 C 0.1743(16) 0.4125(9) 0.8718(8) 0.062(4) Uani 0.2776(7) 1 d D U P H 2
H16A_5 H 0.1588 0.3921 0.8436 0.074 Uiso 0.2776(7) 1 calc R U P H 2
H16B_5 H 0.2372 0.4321 0.8643 0.074 Uiso 0.2776(7) 1 calc R U P H 2
C17_5 C 0.0861(17) 0.4759(11) 0.8781(11) 0.065(5) Uani 0.2776(7) 1 d D U P H 2
H17A_5 H 0.0777 0.5165 0.8481 0.078 Uiso 0.2776(7) 1 calc R U P H 2
H17B_5 H 0.0218 0.4577 0.8835 0.078 Uiso 0.2776(7) 1 calc R U P H 2
C18_5 C 0.112(4) 0.504(2) 0.9227(10) 0.064(7) Uani 0.2776(7) 1 d D U P H 2
H18A_5 H 0.1717 0.5272 0.9149 0.077 Uiso 0.2776(7) 1 calc R U P H 2
H18B_5 H 0.0541 0.5423 0.9290 0.077 Uiso 0.2776(7) 1 calc R U P H 2
C19_5 C 0.1358(15) 0.4431(9) 0.9693(9) 0.060(4) Uani 0.2776(7) 1 d D U P H 2
H19A_5 H 0.0742 0.4228 0.9794 0.072 Uiso 0.2776(7) 1 calc R U P H 2
H19B_5 H 0.1552 0.4644 0.9964 0.072 Uiso 0.2776(7) 1 calc R U P H 2
C20_5 C 0.2218(13) 0.3812(9) 0.9610(7) 0.052(4) Uani 0.2776(7) 1 d D U P H 2
H20A_5 H 0.2349 0.3412 0.9913 0.063 Uiso 0.2776(7) 1 calc R U P H 2
H20B_5 H 0.2849 0.4004 0.9530 0.063 Uiso 0.2776(7) 1 calc R U P H 2
N21_5 N 0.3776(12) 0.1877(7) 1.0242(5) 0.050(3) Uani 0.2776(7) 1 d . U P H 2
C22_5 C 0.3592(19) 0.2284(10) 1.0565(7) 0.047(4) Uani 0.2776(7) 1 d . U P H 2
H22_5 H 0.2900 0.2476 1.0626 0.056 Uiso 0.2776(7) 1 calc R U P H 2
C23_5 C 0.437(2) 0.2472(14) 1.0842(9) 0.061(5) Uani 0.2776(7) 1 d . U P H 2
H23_5 H 0.4205 0.2774 1.1078 0.073 Uiso 0.2776(7) 1 calc R U P H 2
C24_5 C 0.5346(17) 0.2179(11) 1.0736(7) 0.057(4) Uani 0.2776(7) 1 d . U P H 2
H24_5 H 0.5888 0.2272 1.0909 0.068 Uiso 0.2776(7) 1 calc R U P H 2
C25_5 C 0.5575(15) 0.1758(10) 1.0391(7) 0.051(3) Uani 0.2776(7) 1 d . U P H 2
C26_5 C 0.6590(17) 0.1438(12) 1.0279(8) 0.058(4) Uani 0.2776(7) 1 d . U P H 2
H26_5 H 0.7149 0.1519 1.0446 0.070 Uiso 0.2776(7) 1 calc R U P H 2
C27_5 C 0.6760(15) 0.1018(11) 0.9935(8) 0.055(4) Uani 0.2776(7) 1 d . U P H 2
H27_5 H 0.7444 0.0834 0.9854 0.066 Uiso 0.2776(7) 1 calc R U P H 2
C28_5 C 0.5946(15) 0.0840(11) 0.9684(8) 0.056(4) Uani 0.2776(7) 1 d . U P H 2
H28_5 H 0.6090 0.0526 0.9455 0.067 Uiso 0.2776(7) 1 calc R U P H 2
C29_5 C 0.4961(14) 0.1136(9) 0.9785(6) 0.045(3) Uani 0.2776(7) 1 d . U P H 2
C30_5 C 0.402(2) 0.0992(17) 0.9528(11) 0.041(6) Uani 0.2776(7) 1 d . U P H 2
H30A_5 H 0.4012 0.0455 0.9613 0.049 Uiso 0.2776(7) 1 calc R U P H 2
H30B_5 H 0.4066 0.1147 0.9164 0.049 Uiso 0.2776(7) 1 calc R U P H 2
C31_5 C 0.4772(15) 0.1570(8) 1.0135(6) 0.046(3) Uani 0.2776(7) 1 d . U P H 2
C32_5 C 0.140(5) 0.208(3) 1.0214(8) 0.048(7) Uani 0.2776(7) 1 d D U P H 2
H32_5 H 0.1366 0.2620 1.0202 0.058 Uiso 0.2776(7) 1 calc R U P H 2
C33_5 C 0.2771(15) 0.0675(9) 1.0452(5) 0.049(3) Uani 0.2776(7) 1 d D U P H 2
H33_5 H 0.3467 0.0357 1.0530 0.059 Uiso 0.2776(7) 1 calc R U P H 2
C34_5 C 0.2260(16) 0.0977(10) 1.0882(7) 0.062(4) Uani 0.2776(7) 1 d D U P H 2
H34A_5 H 0.2770 0.1144 1.1056 0.074 Uiso 0.2776(7) 1 calc R U P H 2
H34B_5 H 0.2034 0.0567 1.1118 0.074 Uiso 0.2776(7) 1 calc R U P H 2
C35_5 C 0.1072(18) 0.0569(18) 1.0110(12) 0.050(7) Uani 0.2776(7) 1 d D U P H 2
H35A_5 H 0.0892 0.0161 0.9981 0.060 Uiso 0.2776(7) 1 calc R U P H 2
H35B_5 H 0.0866 0.0503 1.0460 0.060 Uiso 0.2776(7) 1 calc R U P H 2
C36_5 C 0.2222(14) 0.0482(9) 1.0095(6) 0.049(3) Uani 0.2776(7) 1 d D U P H 2
H36_5 H 0.2592 0.0054 0.9959 0.059 Uiso 0.2776(7) 1 calc R U P H 2
C37_5 C 0.0955(18) 0.1960(11) 0.9795(7) 0.049(4) Uani 0.2776(7) 1 d D U P H 2
H37_5 H 0.0647 0.2419 0.9546 0.059 Uiso 0.2776(7) 1 calc R U P H 2
C38_5 C 0.0451(15) 0.1298(10) 0.9823(7) 0.051(4) Uani 0.2776(7) 1 d D U P H 2
H38A_5 H -0.0220 0.1398 0.9980 0.061 Uiso 0.2776(7) 1 calc R U P H 2
H38B_5 H 0.0329 0.1249 0.9483 0.061 Uiso 0.2776(7) 1 calc R U P H 2
C39_5 C 0.1336(17) 0.1627(11) 1.0736(7) 0.064(4) Uani 0.2776(7) 1 d D U P H 2
H39A_5 H 0.0706 0.1428 1.0762 0.076 Uiso 0.2776(7) 1 calc R U P H 2
H39B_5 H 0.1290 0.1956 1.0973 0.076 Uiso 0.2776(7) 1 calc R U P H 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
B1_1 0.068(4) 0.037(3) 0.035(2) -0.004(2) 0.000(2) -0.007(2)
C2_1 0.081(4) 0.037(2) 0.037(2) -0.0023(19) 0.005(2) -0.008(2)
C3_1 0.078(4) 0.043(3) 0.048(3) -0.008(2) 0.013(3) -0.019(3)
C4_1 0.105(5) 0.045(3) 0.057(3) -0.017(2) 0.030(3) -0.031(3)
C5_1 0.110(6) 0.071(4) 0.089(5) -0.042(4) 0.031(4) -0.044(4)
C6_1 0.102(5) 0.036(3) 0.064(4) -0.005(2) 0.029(3) -0.006(3)
C7_1 0.104(5) 0.045(3) 0.052(3) 0.004(2) 0.013(3) 0.011(3)
C8_1 0.109(5) 0.071(4) 0.074(4) 0.009(3) 0.004(4) 0.029(3)
F8E_1 0.136(12) 0.137(12) 0.113(9) -0.027(8) -0.036(8) 0.070(8)
F8C_1 0.126(10) 0.068(6) 0.147(13) 0.030(5) 0.020(9) 0.034(5)
F8A_1 0.098(7) 0.089(9) 0.085(7) 0.011(6) 0.002(5) 0.013(6)
F8D_1 0.125(8) 0.140(11) 0.090(6) 0.060(7) -0.039(6) -0.040(8)
F8F_1 0.092(6) 0.103(6) 0.173(12) 0.016(6) -0.019(7) 0.018(5)
F8B_1 0.169(13) 0.156(11) 0.226(18) -0.102(13) -0.041(11) 0.090(9)
C9_1 0.094(5) 0.047(3) 0.043(3) -0.003(2) 0.005(3) 0.007(3)
C10_1 0.077(4) 0.046(3) 0.036(2) -0.004(2) 0.003(2) -0.006(2)
F5A_1 0.133(5) 0.225(8) 0.180(6) -0.166(6) 0.064(5) -0.075(5)
F5C_1 0.248(9) 0.106(4) 0.106(4) -0.050(4) -0.055(5) -0.046(5)
F5B_1 0.148(5) 0.129(5) 0.147(5) -0.055(4) 0.045(4) -0.097(4)
C11_1 0.067(3) 0.047(3) 0.039(2) -0.001(2) 0.000(2) -0.007(2)
C12_1 0.078(4) 0.059(3) 0.037(2) 0.001(2) 0.003(2) -0.011(3)
C13_1 0.078(3) 0.069(3) 0.046(3) 0.014(2) 0.002(2) -0.013(3)
F13E_1 0.146(10) 0.115(11) 0.056(5) 0.031(5) -0.025(6) -0.044(8)
F13A_1 0.134(10) 0.075(5) 0.075(6) 0.032(4) 0.013(6) 0.005(5)
F13C_1 0.082(5) 0.113(10) 0.114(11) 0.034(7) 0.007(5) -0.024(5)
F13D_1 0.120(7) 0.090(7) 0.065(5) 0.012(4) 0.035(5) -0.015(5)
F13B_1 0.190(13) 0.076(6) 0.065(5) 0.023(4) -0.017(7) -0.058(7)
F13F_1 0.076(5) 0.076(7) 0.105(9) 0.032(6) -0.009(5) -0.007(4)
C14_1 0.104(5) 0.072(4) 0.033(2) -0.010(2) 0.003(3) -0.019(4)
C15_1 0.120(6) 0.059(3) 0.042(3) -0.016(2) 0.007(3) -0.016(4)
C16_1 0.206(12) 0.067(5) 0.057(4) -0.016(3) 0.033(5) -0.037(6)
F16A_1 0.221(8) 0.070(3) 0.131(5) -0.053(3) -0.021(5) 0.018(4)
F16B_1 0.229(8) 0.085(4) 0.122(5) -0.019(3) -0.023(5) -0.056(5)
F16C_1 0.496(17) 0.116(5) 0.081(4) -0.064(3) 0.099(6) -0.122(7)
C17_1 0.110(5) 0.045(3) 0.040(3) -0.006(2) 0.006(3) -0.009(3)
C18_1 0.054(3) 0.038(2) 0.034(2) -0.0070(17) -0.0001(19) -0.003(2)
C19_1 0.047(3) 0.050(3) 0.039(2) -0.0049(19) -0.0020(19) -0.012(2)
C20_1 0.050(3) 0.049(3) 0.035(2) -0.0018(19) -0.0025(19) -0.011(2)
C21_1 0.062(3) 0.083(3) 0.044(3) 0.013(2) -0.007(2) -0.028(2)
F21D_1 0.103(8) 0.102(7) 0.065(5) 0.042(5) -0.035(5) -0.057(6)
F21B_1 0.119(11) 0.126(8) 0.043(6) -0.013(6) -0.017(6) -0.002(6)
F21F_1 0.066(4) 0.092(6) 0.070(5) 0.034(5) -0.016(4) -0.010(4)
F21A_1 0.114(8) 0.140(7) 0.035(4) 0.008(4) -0.008(4) -0.072(7)
F21C_1 0.079(4) 0.103(7) 0.041(3) 0.021(3) 0.000(3) -0.029(4)
F21E_1 0.132(9) 0.108(7) 0.084(7) 0.000(6) -0.036(7) 0.030(6)
C22_1 0.046(3) 0.051(3) 0.049(3) -0.011(2) 0.005(2) -0.012(2)
C23_1 0.052(3) 0.045(3) 0.056(3) -0.019(2) -0.006(2) -0.007(2)
C24_1 0.064(3) 0.043(2) 0.039(2) -0.0114(19) -0.012(2) -0.001(2)
C25_1 0.068(4) 0.081(4) 0.098(4) -0.018(3) -0.027(3) -0.026(3)
F25A_1 0.051(4) 0.111(6) 0.147(9) -0.049(6) -0.034(5) -0.007(3)
F25C_1 0.072(8) 0.114(6) 0.089(7) -0.004(5) -0.008(5) -0.054(5)
F25E_1 0.081(5) 0.076(5) 0.076(4) -0.021(3) -0.022(3) -0.031(4)
F25F_1 0.145(13) 0.114(11) 0.128(7) 0.027(7) -0.076(8) -0.068(9)
F25B_1 0.063(5) 0.123(9) 0.154(8) -0.043(7) -0.033(5) -0.034(5)
F25D_1 0.074(10) 0.078(5) 0.106(9) -0.025(4) 0.013(6) -0.040(4)
C26_1 0.068(3) 0.046(3) 0.036(2) -0.0060(19) 0.011(2) -0.014(2)
C27_1 0.063(3) 0.053(3) 0.047(3) -0.009(2) 0.008(2) -0.011(2)
C28_1 0.066(4) 0.072(4) 0.058(3) -0.016(3) 0.013(3) -0.008(3)
C29_1 0.069(5) 0.084(5) 0.103(6) -0.024(5) 0.009(4) 0.007(4)
F29B_1 0.106(4) 0.114(4) 0.135(5) -0.066(4) -0.001(3) 0.004(3)
F29A_1 0.080(3) 0.122(4) 0.144(5) -0.043(4) -0.023(3) 0.015(3)
F29C_1 0.105(4) 0.065(3) 0.197(7) 0.015(3) 0.031(4) 0.012(3)
C30_1 0.072(4) 0.094(5) 0.062(4) -0.017(3) 0.021(3) -0.029(4)
C31_1 0.086(5) 0.087(5) 0.062(4) -0.017(3) 0.028(3) -0.042(4)
C32_1 0.117(7) 0.118(7) 0.078(5) -0.012(5) 0.021(5) -0.069(6)
F32A_1 0.201(7) 0.113(4) 0.134(5) 0.027(4) -0.048(5) -0.106(5)
F32C_1 0.157(6) 0.191(7) 0.243(9) -0.112(7) 0.114(6) -0.127(6)
F32B_1 0.155(5) 0.124(4) 0.111(4) -0.023(3) -0.002(4) -0.081(4)
C33_1 0.083(4) 0.056(3) 0.049(3) -0.008(2) 0.017(3) -0.025(3)
B1_2 0.058(3) 0.032(2) 0.034(2) -0.0060(18) 0.003(2) -0.012(2)
C2_2 0.062(3) 0.035(2) 0.037(2) -0.0124(17) 0.008(2) -0.012(2)
C3_2 0.060(3) 0.035(2) 0.047(2) -0.0086(19) 0.014(2) -0.008(2)
C4_2 0.061(3) 0.045(3) 0.062(3) -0.015(2) 0.018(3) -0.013(2)
C5_2 0.062(4) 0.063(4) 0.076(4) -0.015(3) 0.026(3) -0.014(3)
F5B_2 0.133(4) 0.108(3) 0.072(3) -0.002(2) 0.029(3) -0.066(3)
F5C_2 0.099(3) 0.061(2) 0.123(3) -0.036(2) 0.051(3) -0.040(2)
F5A_2 0.063(2) 0.083(3) 0.140(4) -0.008(3) 0.027(2) -0.026(2)
C6_2 0.059(3) 0.056(3) 0.081(4) -0.017(3) 0.015(3) -0.009(3)
C7_2 0.064(4) 0.044(3) 0.073(4) -0.011(3) 0.006(3) 0.001(2)
C8_2 0.084(4) 0.053(3) 0.126(5) -0.001(3) 0.002(4) 0.013(3)
F8A_2 0.134(9) 0.039(5) 0.110(7) 0.009(4) 0.003(6) 0.007(5)
F8C_2 0.158(13) 0.047(5) 0.137(10) -0.016(6) -0.006(8) 0.017(6)
F8E_2 0.085(6) 0.092(10) 0.195(16) 0.022(10) -0.014(6) 0.010(5)
F8B_2 0.096(6) 0.054(5) 0.231(16) 0.021(7) 0.003(8) 0.009(4)
F8F_2 0.116(8) 0.081(6) 0.146(9) -0.011(6) -0.029(6) 0.042(6)
F8D_2 0.096(7) 0.065(5) 0.163(8) -0.029(5) 0.014(6) 0.024(5)
C9_2 0.068(3) 0.037(2) 0.052(3) -0.007(2) 0.005(2) -0.014(2)
C10_2 0.058(3) 0.031(2) 0.0312(19) -0.0036(16) -0.0054(18) -0.0100(19)
C11_2 0.062(3) 0.039(2) 0.040(2) -0.0121(19) -0.003(2) -0.010(2)
C12_2 0.065(3) 0.042(3) 0.050(3) -0.016(2) -0.013(2) -0.005(2)
C13_2 0.097(6) 0.079(5) 0.120(7) -0.066(5) 0.007(5) -0.029(5)
F13A_2 0.120(4) 0.160(5) 0.202(6) -0.153(5) 0.055(4) -0.074(4)
F13B_2 0.095(4) 0.101(4) 0.259(9) -0.104(5) 0.041(5) -0.004(3)
F13C_2 0.243(8) 0.164(6) 0.129(5) -0.117(5) 0.094(5) -0.097(6)
C14_2 0.069(3) 0.034(2) 0.049(3) -0.0028(19) -0.013(2) -0.015(2)
C15_2 0.078(4) 0.043(3) 0.040(2) -0.0045(19) -0.002(2) -0.025(2)
C16_2 0.115(7) 0.083(5) 0.078(5) -0.032(4) 0.032(4) -0.060(5)
F16A_2 0.078(4) 0.312(11) 0.121(5) 0.008(6) 0.017(3) -0.076(5)
F16B_2 0.264(9) 0.121(5) 0.200(7) -0.083(5) 0.153(7) -0.145(6)
F16C_2 0.133(4) 0.134(4) 0.086(3) -0.046(3) 0.049(3) -0.070(4)
C17_2 0.071(3) 0.038(2) 0.039(2) -0.0078(18) 0.004(2) -0.022(2)
C18_2 0.049(3) 0.055(3) 0.039(2) -0.016(2) 0.0043(19) -0.021(2)
C19_2 0.049(3) 0.054(3) 0.057(3) -0.030(2) 0.011(2) -0.019(2)
C20_2 0.043(3) 0.085(4) 0.075(4) -0.053(3) 0.013(2) -0.024(3)
C21_2 0.066(4) 0.074(4) 0.120(6) -0.070(4) 0.007(4) -0.011(3)
F21B_2 0.070(2) 0.061(2) 0.170(5) -0.051(3) 0.013(3) -0.0195(19)
F21A_2 0.100(3) 0.132(4) 0.162(5) -0.120(4) 0.010(3) -0.026(3)
F21C_2 0.070(3) 0.077(3) 0.171(5) -0.069(3) -0.015(3) -0.002(2)
C22_2 0.048(3) 0.105(5) 0.074(4) -0.054(4) 0.009(3) -0.027(3)
C23_2 0.048(3) 0.125(6) 0.039(3) -0.020(3) 0.007(2) -0.036(3)
C24_2 0.054(3) 0.078(4) 0.042(2) -0.015(2) 0.004(2) -0.030(3)
C25_2 0.062(4) 0.190(10) 0.041(3) -0.018(5) 0.004(3) -0.041(5)
F25A_2 0.089(3) 0.238(7) 0.064(3) -0.023(3) -0.015(2) -0.055(4)
F25B_2 0.093(3) 0.274(8) 0.055(2) -0.034(4) 0.031(2) -0.068(4)
F25C_2 0.315(11) 0.123(5) 0.042(2) 0.008(3) 0.010(4) -0.063(6)
C26_2 0.064(3) 0.031(2) 0.037(2) -0.0081(17) 0.005(2) -0.014(2)
C27_2 0.068(3) 0.033(2) 0.042(2) -0.0040(18) 0.003(2) -0.011(2)
C28_2 0.073(4) 0.046(3) 0.051(3) 0.002(2) 0.000(3) -0.008(3)
F29C_2 0.073(5) 0.104(7) 0.082(6) 0.000(5) -0.008(4) 0.002(4)
F29E_2 0.064(5) 0.140(10) 0.079(5) 0.033(6) 0.013(4) 0.021(5)
F29A_2 0.094(8) 0.072(5) 0.119(11) -0.017(5) 0.019(9) 0.012(4)
F29B_2 0.114(10) 0.071(5) 0.072(7) 0.001(5) -0.010(7) 0.018(6)
F29D_2 0.096(7) 0.123(10) 0.207(16) -0.048(11) 0.001(9) -0.024(7)
F29F_2 0.089(8) 0.097(7) 0.084(5) -0.008(4) -0.003(4) 0.032(5)
C29_2 0.071(4) 0.071(3) 0.077(3) 0.004(3) -0.001(3) 0.004(3)
C30_2 0.082(4) 0.076(4) 0.049(3) 0.015(3) -0.002(3) -0.009(3)
C31_2 0.093(5) 0.077(4) 0.038(3) -0.002(3) 0.010(3) -0.021(4)
C32_2 0.125(5) 0.134(6) 0.041(3) -0.003(3) 0.021(3) -0.015(4)
F32A_2 0.131(6) 0.164(11) 0.061(6) -0.024(7) 0.037(4) -0.016(6)
F32C_2 0.153(9) 0.160(8) 0.057(4) -0.030(5) 0.031(5) -0.011(6)
F32E_2 0.178(11) 0.176(10) 0.042(5) 0.027(6) 0.023(5) 0.030(8)
F32B_2 0.130(7) 0.118(11) 0.040(8) -0.012(7) 0.029(5) -0.021(7)
F32D_2 0.152(10) 0.186(16) 0.041(6) -0.031(8) 0.024(6) -0.047(10)
F32F_2 0.142(12) 0.120(8) 0.048(8) 0.009(5) 0.017(7) -0.030(7)
C33_2 0.073(3) 0.050(3) 0.035(2) -0.007(2) 0.007(2) -0.012(2)
Ir1_3 0.04722(12) 0.04759(12) 0.04548(12) -0.01190(8) 0.00539(8) -0.00630(8)
P2_3 0.0400(6) 0.0518(7) 0.0364(6) -0.0034(5) 0.0047(5) -0.0038(5)
C3_3 0.044(3) 0.056(3) 0.039(2) -0.004(2) 0.0026(19) -0.007(2)
C4_3 0.053(3) 0.059(3) 0.041(2) -0.008(2) 0.008(2) -0.010(2)
C5_3 0.064(3) 0.078(4) 0.042(3) -0.003(3) -0.004(2) -0.015(3)
C6_3 0.072(4) 0.083(4) 0.044(3) 0.008(3) 0.008(3) -0.011(3)
C7_3 0.075(4) 0.089(5) 0.053(3) 0.006(3) 0.008(3) -0.032(4)
C8_3 0.056(3) 0.087(4) 0.049(3) 0.004(3) 0.002(2) -0.023(3)
C9_3 0.065(3) 0.058(3) 0.045(3) 0.001(2) 0.017(2) 0.014(3)
C10_3 0.102(5) 0.049(3) 0.059(3) -0.003(3) 0.029(3) 0.010(3)
C11_3 0.167(9) 0.052(4) 0.075(5) -0.001(3) 0.046(5) 0.021(5)
C12_3 0.172(11) 0.091(6) 0.076(5) 0.017(5) 0.049(6) 0.076(7)
C13_3 0.114(8) 0.138(9) 0.072(5) 0.018(6) 0.034(5) 0.071(7)
C14_3 0.063(4) 0.100(5) 0.061(4) 0.004(4) 0.015(3) 0.024(4)
C15_3 0.046(3) 0.108(5) 0.041(3) -0.005(3) -0.005(2) -0.020(3)
C16_3 0.054(3) 0.127(6) 0.044(3) -0.001(3) -0.005(2) -0.018(4)
C17_3 0.062(4) 0.206(12) 0.047(3) -0.003(5) -0.012(3) -0.042(6)
C18_3 0.099(6) 0.169(10) 0.081(5) -0.040(6) -0.010(5) -0.062(7)
C19_3 0.101(6) 0.146(8) 0.075(5) -0.032(5) -0.005(4) -0.070(6)
C20_3 0.074(4) 0.084(4) 0.060(3) -0.023(3) -0.003(3) -0.034(3)
N21_3 0.051(2) 0.064(3) 0.046(2) -0.020(2) 0.0070(18) -0.018(2)
C22_3 0.077(4) 0.082(4) 0.060(3) -0.028(3) 0.019(3) -0.041(3)
C23_3 0.104(6) 0.125(7) 0.065(4) -0.046(5) 0.018(4) -0.062(5)
C24_3 0.066(4) 0.171(9) 0.065(4) -0.056(5) 0.014(3) -0.056(5)
C25_3 0.046(3) 0.120(6) 0.051(3) -0.014(4) 0.008(2) -0.016(3)
C26_3 0.055(4) 0.153(9) 0.054(4) -0.001(5) -0.001(3) -0.001(5)
C27_3 0.066(4) 0.115(7) 0.067(4) 0.026(5) 0.002(3) 0.021(5)
C28_3 0.065(4) 0.073(4) 0.076(4) 0.012(3) 0.005(3) 0.014(3)
C29_3 0.045(3) 0.068(4) 0.058(3) -0.005(3) 0.003(2) 0.007(3)
C30_3 0.061(3) 0.043(3) 0.056(3) -0.010(2) 0.004(2) 0.002(2)
C31_3 0.039(3) 0.082(4) 0.046(3) -0.011(3) 0.006(2) -0.009(3)
C32_3 0.051(3) 0.059(3) 0.055(3) -0.020(2) 0.019(2) 0.000(2)
C33_3 0.038(3) 0.076(4) 0.064(3) -0.018(3) 0.016(2) -0.002(2)
C34_3 0.069(4) 0.112(6) 0.062(4) -0.025(4) 0.019(3) -0.047(4)
C35_3 0.096(5) 0.070(4) 0.068(4) -0.022(3) 0.029(4) -0.039(4)
C36_3 0.092(4) 0.039(3) 0.054(3) -0.005(2) 0.030(3) -0.005(3)
C37_3 0.069(4) 0.055(3) 0.044(3) 0.002(2) 0.013(3) 0.008(3)
C38_3 0.073(4) 0.078(4) 0.041(3) -0.005(3) 0.011(3) -0.003(3)
C39_3 0.067(4) 0.074(4) 0.052(3) -0.024(3) 0.017(3) -0.010(3)
Ir1_4 0.04260(15) 0.04026(15) 0.05377(17) -0.01460(11) -0.00684(11)
-0.00459(10)
P2_4 0.0326(7) 0.0262(7) 0.0344(7) 0.0004(6) 0.0029(6) -0.0104(6)
C3_4 0.038(3) 0.043(4) 0.032(3) 0.006(3) 0.001(3) -0.010(3)
C4_4 0.047(4) 0.051(4) 0.046(4) 0.007(3) 0.003(3) -0.010(3)
C5_4 0.062(5) 0.086(6) 0.039(4) 0.006(4) 0.009(3) -0.018(4)
C6_4 0.062(5) 0.127(9) 0.036(4) -0.005(4) -0.006(3) -0.010(5)
C7_4 0.064(5) 0.117(8) 0.046(4) -0.021(5) -0.001(4) -0.039(5)
C8_4 0.048(4) 0.071(6) 0.042(4) -0.007(4) -0.002(3) -0.021(4)
C9_4 0.042(4) 0.029(3) 0.035(3) -0.001(2) 0.000(3) -0.012(3)
C10_4 0.060(4) 0.036(3) 0.047(3) -0.012(3) 0.015(3) -0.022(3)
C11_4 0.078(7) 0.052(7) 0.071(9) -0.018(5) 0.030(6) -0.043(5)
C12_4 0.080(5) 0.051(4) 0.053(4) 0.003(3) 0.026(4) -0.028(4)
C13_4 0.059(4) 0.053(4) 0.039(3) -0.005(3) 0.013(3) -0.014(3)
C14_4 0.049(6) 0.036(5) 0.038(4) -0.010(3) 0.006(4) -0.012(4)
C15_4 0.047(4) 0.026(4) 0.061(5) 0.003(3) 0.002(4) -0.011(3)
C16_4 0.045(4) 0.036(3) 0.064(4) 0.004(3) 0.008(3) -0.003(3)
C17_4 0.052(4) 0.039(4) 0.098(6) -0.004(4) 0.018(4) -0.001(3)
C18_4 0.068(9) 0.029(5) 0.133(12) 0.003(8) 0.022(8) 0.005(5)
C19_4 0.068(5) 0.028(3) 0.134(9) -0.001(4) 0.021(5) -0.012(3)
C20_4 0.044(4) 0.031(3) 0.091(6) 0.002(3) 0.010(4) -0.011(3)
N21_4 0.032(3) 0.046(3) 0.065(3) -0.002(2) 0.004(2) -0.011(2)
C22_4 0.036(4) 0.048(4) 0.117(6) -0.001(3) 0.013(4) -0.012(3)
C23_4 0.052(6) 0.074(6) 0.110(7) 0.009(5) 0.018(5) -0.016(5)
C24_4 0.060(6) 0.078(5) 0.106(7) 0.007(4) 0.023(5) -0.013(4)
C25_4 0.040(4) 0.081(4) 0.062(4) -0.001(3) 0.008(3) -0.007(3)
C26_4 0.050(4) 0.097(5) 0.065(4) -0.021(4) 0.014(4) -0.006(4)
C27_4 0.078(6) 0.091(5) 0.060(4) -0.025(4) -0.011(4) -0.009(4)
C28_4 0.051(4) 0.063(4) 0.071(4) -0.023(3) -0.007(3) 0.001(3)
C29_4 0.038(3) 0.047(3) 0.047(3) -0.010(2) -0.006(2) -0.005(2)
C30_4 0.051(5) 0.030(4) 0.049(4) -0.009(3) -0.004(4) -0.005(4)
C31_4 0.032(3) 0.052(3) 0.058(3) -0.005(2) 0.001(2) -0.004(2)
C32_4 0.067(5) 0.051(4) 0.103(7) -0.038(5) -0.024(5) -0.007(4)
C33_4 0.044(4) 0.059(5) 0.081(6) -0.024(4) -0.021(4) 0.004(3)
C34_4 0.060(5) 0.079(6) 0.141(10) -0.034(7) -0.036(6) -0.014(5)
C35_4 0.086(7) 0.091(7) 0.058(5) -0.032(5) -0.025(5) 0.008(5)
C36_4 0.064(5) 0.062(5) 0.068(5) -0.023(4) -0.033(4) 0.020(4)
C37_4 0.068(5) 0.062(6) 0.072(6) -0.048(5) -0.022(5) 0.011(5)
C38_4 0.105(9) 0.106(9) 0.059(6) -0.050(6) -0.028(6) 0.019(7)
C39_4 0.066(6) 0.075(6) 0.148(11) -0.047(7) -0.026(6) -0.022(5)
Ir1_5 0.0489(4) 0.0344(3) 0.0438(4) -0.0091(2) 0.0000(3) -0.0127(3)
P2_5 0.034(2) 0.031(2) 0.055(3) -0.0100(19) -0.006(2) -0.0037(16)
C3_5 0.038(7) 0.041(8) 0.064(8) 0.000(6) 0.002(6) -0.012(6)
C4_5 0.044(7) 0.042(8) 0.071(8) -0.004(7) -0.002(6) -0.013(6)
C5_5 0.045(8) 0.065(12) 0.096(10) -0.002(8) 0.000(6) -0.019(7)
C6_5 0.051(10) 0.067(13) 0.096(10) -0.004(8) 0.006(7) -0.019(9)
C7_5 0.053(10) 0.053(14) 0.083(11) 0.007(8) 0.007(7) -0.019(9)
C8_5 0.054(9) 0.073(12) 0.066(8) 0.005(7) 0.005(6) -0.024(8)
C9_5 0.037(7) 0.039(8) 0.039(8) -0.003(7) -0.001(6) -0.013(6)
C10_5 0.057(8) 0.053(9) 0.055(8) -0.012(7) -0.008(6) -0.002(7)
C11_5 0.068(9) 0.064(11) 0.054(8) -0.016(7) -0.006(6) -0.014(7)
C12_5 0.070(9) 0.081(11) 0.049(9) -0.007(8) -0.007(6) -0.020(7)
C13_5 0.055(8) 0.080(11) 0.050(8) -0.006(7) -0.006(6) -0.023(7)
C14_5 0.042(7) 0.054(11) 0.046(8) 0.000(7) -0.004(6) -0.017(7)
C15_5 0.045(10) 0.027(8) 0.071(9) -0.007(7) 0.006(8) -0.004(6)
C16_5 0.066(10) 0.036(7) 0.076(9) -0.002(6) 0.006(7) -0.004(7)
C17_5 0.064(10) 0.037(8) 0.088(10) -0.007(7) 0.008(7) -0.003(7)
C18_5 0.061(14) 0.042(9) 0.085(10) -0.009(7) 0.017(8) -0.009(8)
C19_5 0.057(9) 0.039(7) 0.082(9) -0.015(6) 0.017(7) -0.008(6)
C20_5 0.048(8) 0.034(7) 0.076(9) -0.011(6) 0.012(6) -0.013(6)
N21_5 0.048(6) 0.053(7) 0.055(7) -0.020(6) -0.011(5) -0.016(5)
C22_5 0.066(8) 0.035(8) 0.039(7) -0.003(6) -0.006(6) -0.014(6)
C23_5 0.070(8) 0.059(11) 0.061(10) -0.021(9) -0.010(6) -0.018(7)
C24_5 0.067(7) 0.050(8) 0.057(8) -0.012(7) -0.010(6) -0.020(6)
C25_5 0.054(6) 0.046(7) 0.055(7) -0.009(6) -0.009(5) -0.018(5)
C26_5 0.055(7) 0.056(9) 0.061(8) -0.007(7) -0.008(6) -0.012(6)
C27_5 0.046(7) 0.057(9) 0.061(8) -0.008(7) -0.007(6) -0.012(6)
C28_5 0.052(6) 0.055(9) 0.060(9) -0.010(7) -0.006(5) -0.013(5)
C29_5 0.054(6) 0.032(6) 0.049(7) -0.002(5) -0.007(5) -0.017(5)
C30_5 0.049(9) 0.022(9) 0.058(14) -0.021(10) -0.007(8) -0.008(8)
C31_5 0.050(6) 0.041(7) 0.051(7) -0.011(6) -0.008(5) -0.015(5)
C32_5 0.058(15) 0.047(12) 0.049(8) -0.018(7) 0.011(7) -0.024(11)
C33_5 0.079(9) 0.034(7) 0.038(6) 0.005(5) -0.002(6) -0.031(6)
C34_5 0.089(10) 0.056(8) 0.049(7) -0.012(6) 0.002(6) -0.034(7)
C35_5 0.070(9) 0.047(10) 0.039(12) -0.013(7) 0.002(7) -0.023(6)
C36_5 0.072(8) 0.029(7) 0.049(7) -0.006(6) -0.003(6) -0.020(6)
C37_5 0.058(10) 0.047(8) 0.050(8) -0.018(6) 0.011(7) -0.023(8)
C38_5 0.063(8) 0.049(8) 0.049(8) -0.014(6) -0.001(7) -0.028(6)
C39_5 0.087(10) 0.062(8) 0.051(8) -0.016(6) 0.009(7) -0.033(7)

_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
B1_1 C2_1 1.644(8) . ?
B1_1 C10_1 1.646(7) . ?
B1_1 C18_1 1.641(7) . ?
B1_1 C26_1 1.635(9) . ?
C2_1 C3_1 1.389(8) . ?
C2_1 C9_1 1.389(9) . ?
C3_1 H3_1 0.9500 . ?
C3_1 C4_1 1.395(8) . ?
C4_1 C5_1 1.512(10) . ?
C4_1 C6_1 1.371(11) . ?
C5_1 F5A_1 1.320(9) . ?
C5_1 F5C_1 1.285(11) . ?
C5_1 F5B_1 1.298(9) . ?
C6_1 H6_1 0.9500 . ?
C6_1 C7_1 1.384(10) . ?
C7_1 C8_1 1.477(10) . ?
C7_1 C9_1 1.405(8) . ?
C8_1 F8E_1 1.322(5) . ?
C8_1 F8C_1 1.323(5) . ?
C8_1 F8A_1 1.320(5) . ?
C8_1 F8D_1 1.317(5) . ?
C8_1 F8F_1 1.315(5) . ?
C8_1 F8B_1 1.316(5) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.407(7) . ?
C10_1 C17_1 1.390(8) . ?
C11_1 H11_1 0.9500 . ?
C11_1 C12_1 1.383(8) . ?
C12_1 C13_1 1.497(7) . ?
C12_1 C14_1 1.386(9) . ?
C13_1 F13E_1 1.317(11) . ?
C13_1 F13A_1 1.356(11) . ?
C13_1 F13C_1 1.247(11) . ?
C13_1 F13D_1 1.369(10) . ?
C13_1 F13B_1 1.309(10) . ?
C13_1 F13F_1 1.262(11) . ?
C14_1 H14_1 0.9500 . ?
C14_1 C15_1 1.368(9) . ?
C15_1 C16_1 1.504(10) . ?
C15_1 C17_1 1.398(8) . ?
C16_1 F16A_1 1.317(12) . ?
C16_1 F16B_1 1.416(14) . ?
C16_1 F16C_1 1.258(9) . ?
C17_1 H17_1 0.9500 . ?
C18_1 C19_1 1.398(6) . ?
C18_1 C24_1 1.400(8) . ?
C19_1 H19_1 0.9500 . ?
C19_1 C20_1 1.390(7) . ?
C20_1 C21_1 1.494(7) . ?
C20_1 C22_1 1.389(7) . ?
C21_1 F21D_1 1.328(5) . ?
C21_1 F21B_1 1.306(5) . ?
C21_1 F21F_1 1.388(13) . ?
C21_1 F21A_1 1.329(5) . ?
C21_1 F21C_1 1.329(5) . ?
C21_1 F21E_1 1.298(5) . ?
C22_1 H22_1 0.9500 . ?
C22_1 C23_1 1.372(7) . ?
C23_1 C24_1 1.387(8) . ?
C23_1 C25_1 1.506(8) . ?
C24_1 H24_1 0.9500 . ?
C25_1 F25A_1 1.314(5) . ?
C25_1 F25C_1 1.313(5) . ?
C25_1 F25E_1 1.353(5) . ?
C25_1 F25F_1 1.164(13) . ?
C25_1 F25B_1 1.344(5) . ?
C25_1 F25D_1 1.327(5) . ?
C26_1 C27_1 1.403(8) . ?
C26_1 C33_1 1.400(8) . ?
C27_1 H27_1 0.9500 . ?
C27_1 C28_1 1.395(9) . ?
C28_1 C29_1 1.505(10) . ?
C28_1 C30_1 1.358(10) . ?
C29_1 F29B_1 1.344(10) . ?
C29_1 F29A_1 1.339(10) . ?
C29_1 F29C_1 1.308(10) . ?
C30_1 H30_1 0.9500 . ?
C30_1 C31_1 1.364(11) . ?
C31_1 C32_1 1.542(11) . ?
C31_1 C33_1 1.399(10) . ?
C32_1 F32A_1 1.346(12) . ?
C32_1 F32C_1 1.254(12) . ?
C32_1 F32B_1 1.327(10) . ?
C33_1 H33_1 0.9500 . ?
B1_2 C2_2 1.638(8) . ?
B1_2 C10_2 1.628(7) . ?
B1_2 C18_2 1.651(7) . ?
B1_2 C26_2 1.635(7) . ?
C2_2 C3_2 1.400(7) . ?
C2_2 C9_2 1.411(7) . ?
C3_2 H3_2 0.9500 . ?
C3_2 C4_2 1.368(8) . ?
C4_2 C5_2 1.512(8) . ?
C4_2 C6_2 1.391(9) . ?
C5_2 F5B_2 1.346(8) . ?
C5_2 F5C_2 1.314(8) . ?
C5_2 F5A_2 1.314(8) . ?
C6_2 H6_2 0.9500 . ?
C6_2 C7_2 1.371(9) . ?
C7_2 C8_2 1.506(9) . ?
C7_2 C9_2 1.363(9) . ?
C8_2 F8A_2 1.380(12) . ?
C8_2 F8C_2 1.298(13) . ?
C8_2 F8E_2 1.281(13) . ?
C8_2 F8B_2 1.262(12) . ?
C8_2 F8F_2 1.292(15) . ?
C8_2 F8D_2 1.363(11) . ?
C9_2 H9_2 0.9500 . ?
C10_2 C11_2 1.395(7) . ?
C10_2 C17_2 1.394(7) . ?
C11_2 H11_2 0.9500 . ?
C11_2 C12_2 1.396(7) . ?
C12_2 C13_2 1.505(9) . ?
C12_2 C14_2 1.373(8) . ?
C13_2 F13A_2 1.351(9) . ?
C13_2 F13B_2 1.253(11) . ?
C13_2 F13C_2 1.322(12) . ?
C14_2 H14_2 0.9500 . ?
C14_2 C15_2 1.376(8) . ?
C15_2 C16_2 1.486(10) . ?
C15_2 C17_2 1.400(7) . ?
C16_2 F16A_2 1.287(12) . ?
C16_2 F16B_2 1.291(9) . ?
C16_2 F16C_2 1.324(9) . ?
C17_2 H17_2 0.9500 . ?
C18_2 C19_2 1.405(7) . ?
C18_2 C24_2 1.389(7) . ?
C19_2 H19_2 0.9500 . ?
C19_2 C20_2 1.395(7) . ?
C20_2 C21_2 1.496(10) . ?
C20_2 C22_2 1.347(10) . ?
C21_2 F21B_2 1.321(9) . ?
C21_2 F21A_2 1.331(8) . ?
C21_2 F21C_2 1.351(9) . ?
C22_2 H22_2 0.9500 . ?
C22_2 C23_2 1.370(11) . ?
C23_2 C24_2 1.423(8) . ?
C23_2 C25_2 1.494(10) . ?
C24_2 H24_2 0.9500 . ?
C25_2 F25A_2 1.340(9) . ?
C25_2 F25B_2 1.331(10) . ?
C25_2 F25C_2 1.274(13) . ?
C26_2 C27_2 1.390(8) . ?
C26_2 C33_2 1.403(7) . ?
C27_2 H27_2 0.9500 . ?
C27_2 C28_2 1.387(7) . ?
C28_2 C29_2 1.492(9) . ?
C28_2 C30_2 1.390(9) . ?
F29C_2 C29_2 1.437(11) . ?
F29E_2 C29_2 1.286(10) . ?
F29A_2 C29_2 1.281(13) . ?
F29B_2 C29_2 1.334(12) . ?
F29D_2 C29_2 1.233(12) . ?
F29F_2 C29_2 1.400(13) . ?
C30_2 H30_2 0.9500 . ?
C30_2 C31_2 1.345(10) . ?
C31_2 C32_2 1.485(9) . ?
C31_2 C33_2 1.400(8) . ?
C32_2 F32A_2 1.319(13) . ?
C32_2 F32C_2 1.397(12) . ?
C32_2 F32E_2 1.265(11) . ?
C32_2 F32B_2 1.258(16) . ?
C32_2 F32D_2 1.294(14) . ?
C32_2 F32F_2 1.470(19) . ?
C33_2 H33_2 0.9500 . ?
Ir1_3 H1_3 1.5999 . ?
Ir1_3 P2_3 2.3651(12) . ?
Ir1_3 N21_3 2.188(4) . ?
Ir1_3 C30_3 2.096(5) . ?
Ir1_3 C32_3 2.263(5) . ?
Ir1_3 C33_3 2.251(5) . ?
Ir1_3 C36_3 2.252(5) . ?
Ir1_3 C37_3 2.258(5) . ?
P2_3 C3_3 1.874(5) . ?
P2_3 C9_3 1.844(6) . ?
P2_3 C15_3 1.869(6) . ?
C3_3 H3_3 1.0000 . ?
C3_3 C4_3 1.534(8) . ?
C3_3 C8_3 1.541(7) . ?
C4_3 H4A_3 0.9900 . ?
C4_3 H4B_3 0.9900 . ?
C4_3 C5_3 1.533(7) . ?
C5_3 H5A_3 0.9900 . ?
C5_3 H5B_3 0.9900 . ?
C5_3 C6_3 1.526(9) . ?
C6_3 H6A_3 0.9900 . ?
C6_3 H6B_3 0.9900 . ?
C6_3 C7_3 1.511(10) . ?
C7_3 H7A_3 0.9900 . ?
C7_3 H7B_3 0.9900 . ?
C7_3 C8_3 1.530(8) . ?
C8_3 H8A_3 0.9900 . ?
C8_3 H8B_3 0.9900 . ?
C9_3 H9_3 1.0000 . ?
C9_3 C10_3 1.538(11) . ?
C9_3 C14_3 1.534(9) . ?
C10_3 H10A_3 0.9900 . ?
C10_3 H10B_3 0.9900 . ?
C10_3 C11_3 1.537(9) . ?
C11_3 H11A_3 0.9900 . ?
C11_3 H11B_3 0.9900 . ?
C11_3 C12_3 1.519(16) . ?
C12_3 H12A_3 0.9900 . ?
C12_3 H12B_3 0.9900 . ?
C12_3 C13_3 1.484(18) . ?
C13_3 H13A_3 0.9900 . ?
C13_3 H13B_3 0.9900 . ?
C13_3 C14_3 1.525(12) . ?
C14_3 H14A_3 0.9900 . ?
C14_3 H14B_3 0.9900 . ?
C15_3 H15_3 1.0000 . ?
C15_3 C16_3 1.533(8) . ?
C15_3 C20_3 1.538(10) . ?
C16_3 H16A_3 0.9900 . ?
C16_3 H16B_3 0.9900 . ?
C16_3 C17_3 1.584(11) . ?
C17_3 H17A_3 0.9900 . ?
C17_3 H17B_3 0.9900 . ?
C17_3 C18_3 1.516(15) . ?
C18_3 H18A_3 0.9900 . ?
C18_3 H18B_3 0.9900 . ?
C18_3 C19_3 1.501(13) . ?
C19_3 H19A_3 0.9900 . ?
C19_3 H19B_3 0.9900 . ?
C19_3 C20_3 1.535(9) . ?
C20_3 H20A_3 0.9900 . ?
C20_3 H20B_3 0.9900 . ?
N21_3 C22_3 1.317(8) . ?
N21_3 C31_3 1.370(8) . ?
C22_3 H22_3 0.9500 . ?
C22_3 C23_3 1.385(10) . ?
C23_3 H23_3 0.9500 . ?
C23_3 C24_3 1.368(13) . ?
C24_3 H24_3 0.9500 . ?
C24_3 C25_3 1.374(12) . ?
C25_3 C26_3 1.379(12) . ?
C25_3 C31_3 1.452(9) . ?
C26_3 H26_3 0.9500 . ?
C26_3 C27_3 1.338(14) . ?
C27_3 H27_3 0.9500 . ?
C27_3 C28_3 1.442(13) . ?
C28_3 H28_3 0.9500 . ?
C28_3 C29_3 1.374(9) . ?
C29_3 C30_3 1.513(8) . ?
C29_3 C31_3 1.390(9) . ?
C30_3 H30A_3 0.9900 . ?
C30_3 H30B_3 0.9900 . ?
C32_3 H32_3 1.0000 . ?
C32_3 C33_3 1.384(9) . ?
C32_3 C39_3 1.523(8) . ?
C33_3 H33_3 1.0000 . ?
C33_3 C34_3 1.504(10) . ?
C34_3 H34A_3 0.9900 . ?
C34_3 H34B_3 0.9900 . ?
C34_3 C35_3 1.538(11) . ?
C35_3 H35A_3 0.9900 . ?
C35_3 H35B_3 0.9900 . ?
C35_3 C36_3 1.550(10) . ?
C36_3 H36_3 1.0000 . ?
C36_3 C37_3 1.350(10) . ?
C37_3 H37_3 1.0000 . ?
C37_3 C38_3 1.506(8) . ?
C38_3 H38A_3 0.9900 . ?
C38_3 H38B_3 0.9900 . ?
C38_3 C39_3 1.527(9) . ?
C39_3 H39A_3 0.9900 . ?
C39_3 H39B_3 0.9900 . ?
Ir1_4 H1_4 1.5999 . ?
Ir1_4 P2_4 2.3591(15) . ?
Ir1_4 N21_4 2.196(6) . ?
Ir1_4 C30_4 2.099(13) . ?
Ir1_4 C32_4 2.274(7) . ?
Ir1_4 C33_4 2.238(7) . ?
Ir1_4 C36_4 2.261(8) . ?
Ir1_4 C37_4 2.283(7) . ?
P2_4 C3_4 1.857(8) . ?
P2_4 C9_4 1.859(7) . ?
P2_4 C15_4 1.863(9) . ?
C3_4 H3_4 1.0000 . ?
C3_4 C4_4 1.541(8) . ?
C3_4 C8_4 1.541(9) . ?
C4_4 H4A_4 0.9900 . ?
C4_4 H4B_4 0.9900 . ?
C4_4 C5_4 1.525(9) . ?
C5_4 H5A_4 0.9900 . ?
C5_4 H5B_4 0.9900 . ?
C5_4 C6_4 1.529(10) . ?
C6_4 H6A_4 0.9900 . ?
C6_4 H6B_4 0.9900 . ?
C6_4 C7_4 1.530(10) . ?
C7_4 H7A_4 0.9900 . ?
C7_4 H7B_4 0.9900 . ?
C7_4 C8_4 1.526(10) . ?
C8_4 H8A_4 0.9900 . ?
C8_4 H8B_4 0.9900 . ?
C9_4 H9_4 1.0000 . ?
C9_4 C10_4 1.543(8) . ?
C9_4 C14_4 1.542(12) . ?
C10_4 H10A_4 0.9900 . ?
C10_4 H10B_4 0.9900 . ?
C10_4 C11_4 1.544(10) . ?
C11_4 H11A_4 0.9900 . ?
C11_4 H11B_4 0.9900 . ?
C11_4 C12_4 1.540(14) . ?
C12_4 H12A_4 0.9900 . ?
C12_4 H12B_4 0.9900 . ?
C12_4 C13_4 1.521(9) . ?
C13_4 H13A_4 0.9900 . ?
C13_4 H13B_4 0.9900 . ?
C13_4 C14_4 1.543(12) . ?
C14_4 H14A_4 0.9900 . ?
C14_4 H14B_4 0.9900 . ?
C15_4 H15_4 1.0000 . ?
C15_4 C16_4 1.518(10) . ?
C15_4 C20_4 1.530(8) . ?
C16_4 H16A_4 0.9900 . ?
C16_4 H16B_4 0.9900 . ?
C16_4 C17_4 1.533(9) . ?
C17_4 H17A_4 0.9900 . ?
C17_4 H17B_4 0.9900 . ?
C17_4 C18_4 1.515(12) . ?
C18_4 H18A_4 0.9900 . ?
C18_4 H18B_4 0.9900 . ?
C18_4 C19_4 1.529(13) . ?
C19_4 H19A_4 0.9900 . ?
C19_4 H19B_4 0.9900 . ?
C19_4 C20_4 1.541(10) . ?
C20_4 H20A_4 0.9900 . ?
C20_4 H20B_4 0.9900 . ?
N21_4 C22_4 1.329(10) . ?
N21_4 C31_4 1.354(10) . ?
C22_4 H22_4 0.9500 . ?
C22_4 C23_4 1.408(16) . ?
C23_4 H23_4 0.9500 . ?
C23_4 C24_4 1.37(2) . ?
C24_4 H24_4 0.9500 . ?
C24_4 C25_4 1.401(14) . ?
C25_4 C26_4 1.404(14) . ?
C25_4 C31_4 1.446(11) . ?
C26_4 H26_4 0.9500 . ?
C26_4 C27_4 1.348(15) . ?
C27_4 H27_4 0.9500 . ?
C27_4 C28_4 1.298(14) . ?
C28_4 H28_4 0.9500 . ?
C28_4 C29_4 1.398(11) . ?
C29_4 C30_4 1.512(13) . ?
C29_4 C31_4 1.405(10) . ?
C30_4 H30A_4 0.9900 . ?
C30_4 H30B_4 0.9900 . ?
C32_4 H32_4 1.0000 . ?
C32_4 C37_4 1.419(16) . ?
C32_4 C39_4 1.518(13) . ?
C33_4 H33_4 1.0000 . ?
C33_4 C34_4 1.520(13) . ?
C33_4 C36_4 1.391(14) . ?
C34_4 H34A_4 0.9900 . ?
C34_4 H34B_4 0.9900 . ?
C34_4 C39_4 1.544(16) . ?
C35_4 H35A_4 0.9900 . ?
C35_4 H35B_4 0.9900 . ?
C35_4 C36_4 1.535(12) . ?
C35_4 C38_4 1.523(15) . ?
C36_4 H36_4 1.0000 . ?
C37_4 H37_4 1.0000 . ?
C37_4 C38_4 1.472(15) . ?
C38_4 H38A_4 0.9900 . ?
C38_4 H38B_4 0.9900 . ?
C39_4 H39A_4 0.9900 . ?
C39_4 H39B_4 0.9900 . ?
Ir1_5 H1_5 1.6001 . ?
Ir1_5 P2_5 2.338(5) . ?
Ir1_5 N21_5 2.233(14) . ?
Ir1_5 C30_5 2.10(3) . ?
Ir1_5 C32_5 2.25(6) . ?
Ir1_5 C33_5 2.260(15) . ?
Ir1_5 C36_5 2.292(16) . ?
Ir1_5 C37_5 2.27(2) . ?
P2_5 C3_5 1.868(17) . ?
P2_5 C9_5 1.78(2) . ?
P2_5 C15_5 1.91(2) . ?
C3_5 H3_5 1.0000 . ?
C3_5 C4_5 1.536(16) . ?
C3_5 C8_5 1.545(16) . ?
C4_5 H4A_5 0.9900 . ?
C4_5 H4B_5 0.9900 . ?
C4_5 C5_5 1.530(16) . ?
C5_5 H5A_5 0.9900 . ?
C5_5 H5B_5 0.9900 . ?
C5_5 C6_5 1.528(17) . ?
C6_5 H6A_5 0.9900 . ?
C6_5 H6B_5 0.9900 . ?
C6_5 C7_5 1.537(17) . ?
C7_5 H7A_5 0.9900 . ?
C7_5 H7B_5 0.9900 . ?
C7_5 C8_5 1.546(17) . ?
C8_5 H8A_5 0.9900 . ?
C8_5 H8B_5 0.9900 . ?
C9_5 H9_5 1.0000 . ?
C9_5 C10_5 1.535(15) . ?
C9_5 C14_5 1.537(15) . ?
C10_5 H10A_5 0.9900 . ?
C10_5 H10B_5 0.9900 . ?
C10_5 C11_5 1.530(15) . ?
C11_5 H11A_5 0.9900 . ?
C11_5 H11B_5 0.9900 . ?
C11_5 C12_5 1.517(16) . ?
C12_5 H12A_5 0.9900 . ?
C12_5 H12B_5 0.9900 . ?
C12_5 C13_5 1.520(16) . ?
C13_5 H13A_5 0.9900 . ?
C13_5 H13B_5 0.9900 . ?
C13_5 C14_5 1.526(16) . ?
C14_5 H14A_5 0.9900 . ?
C14_5 H14B_5 0.9900 . ?
C15_5 H15_5 1.0000 . ?
C15_5 C16_5 1.520(17) . ?
C15_5 C20_5 1.516(18) . ?
C16_5 H16A_5 0.9900 . ?
C16_5 H16B_5 0.9900 . ?
C16_5 C17_5 1.533(17) . ?
C17_5 H17A_5 0.9900 . ?
C17_5 H17B_5 0.9900 . ?
C17_5 C18_5 1.521(19) . ?
C18_5 H18A_5 0.9900 . ?
C18_5 H18B_5 0.9900 . ?
C18_5 C19_5 1.514(19) . ?
C19_5 H19A_5 0.9900 . ?
C19_5 H19B_5 0.9900 . ?
C19_5 C20_5 1.515(16) . ?
C20_5 H20A_5 0.9900 . ?
C20_5 H20B_5 0.9900 . ?
N21_5 C22_5 1.29(3) . ?
N21_5 C31_5 1.39(3) . ?
C22_5 H22_5 0.9500 . ?
C22_5 C23_5 1.46(3) . ?
C23_5 H23_5 0.9500 . ?
C23_5 C24_5 1.37(3) . ?
C24_5 H24_5 0.9500 . ?
C24_5 C25_5 1.36(3) . ?
C25_5 C26_5 1.43(3) . ?
C25_5 C31_5 1.45(2) . ?
C26_5 H26_5 0.9500 . ?
C26_5 C27_5 1.36(3) . ?
C27_5 H27_5 0.9500 . ?
C27_5 C28_5 1.45(3) . ?
C28_5 H28_5 0.9500 . ?
C28_5 C29_5 1.37(3) . ?
C29_5 C30_5 1.57(3) . ?
C29_5 C31_5 1.39(3) . ?
C30_5 H30A_5 0.9900 . ?
C30_5 H30B_5 0.9900 . ?
C32_5 H32_5 1.0000 . ?
C32_5 C37_5 1.40(2) . ?
C32_5 C39_5 1.52(2) . ?
C33_5 H33_5 1.0000 . ?
C33_5 C34_5 1.520(17) . ?
C33_5 C36_5 1.401(16) . ?
C34_5 H34A_5 0.9900 . ?
C34_5 H34B_5 0.9900 . ?
C34_5 C39_5 1.543(18) . ?
C35_5 H35A_5 0.9900 . ?
C35_5 H35B_5 0.9900 . ?
C35_5 C36_5 1.519(19) . ?
C35_5 C38_5 1.515(19) . ?
C36_5 H36_5 1.0000 . ?
C37_5 H37_5 1.0000 . ?
C37_5 C38_5 1.528(16) . ?
C38_5 H38A_5 0.9900 . ?
C38_5 H38B_5 0.9900 . ?
C39_5 H39A_5 0.9900 . ?
C39_5 H39B_5 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2_1 B1_1 C10_1 114.1(4) . . ?
C18_1 B1_1 C2_1 104.4(4) . . ?
C18_1 B1_1 C10_1 111.1(4) . . ?
C26_1 B1_1 C2_1 112.8(5) . . ?
C26_1 B1_1 C10_1 103.1(4) . . ?
C26_1 B1_1 C18_1 111.5(4) . . ?
C3_1 C2_1 B1_1 121.1(5) . . ?
C3_1 C2_1 C9_1 116.2(5) . . ?
C9_1 C2_1 B1_1 122.4(5) . . ?
C2_1 C3_1 H3_1 119.0 . . ?
C2_1 C3_1 C4_1 121.9(6) . . ?
C4_1 C3_1 H3_1 119.0 . . ?
C3_1 C4_1 C5_1 118.5(7) . . ?
C6_1 C4_1 C3_1 121.2(6) . . ?
C6_1 C4_1 C5_1 120.3(6) . . ?
F5A_1 C5_1 C4_1 111.6(8) . . ?
F5C_1 C5_1 C4_1 114.3(6) . . ?
F5C_1 C5_1 F5A_1 104.2(8) . . ?
F5C_1 C5_1 F5B_1 108.4(9) . . ?
F5B_1 C5_1 C4_1 112.7(7) . . ?
F5B_1 C5_1 F5A_1 104.8(6) . . ?
C4_1 C6_1 H6_1 120.8 . . ?
C4_1 C6_1 C7_1 118.4(6) . . ?
C7_1 C6_1 H6_1 120.8 . . ?
C6_1 C7_1 C8_1 119.7(6) . . ?
C6_1 C7_1 C9_1 120.1(7) . . ?
C9_1 C7_1 C8_1 120.2(7) . . ?
F8E_1 C8_1 C7_1 117.2(8) . . ?
F8E_1 C8_1 F8C_1 107.9(11) . . ?
F8C_1 C8_1 C7_1 108.9(9) . . ?
F8A_1 C8_1 C7_1 114.2(7) . . ?
F8A_1 C8_1 F8E_1 105.9(12) . . ?
F8A_1 C8_1 F8C_1 101.6(9) . . ?
F8D_1 C8_1 C7_1 109.8(7) . . ?
F8F_1 C8_1 C7_1 112.5(7) . . ?
F8F_1 C8_1 F8D_1 104.4(9) . . ?
F8F_1 C8_1 F8B_1 110.3(11) . . ?
F8B_1 C8_1 C7_1 113.3(9) . . ?
F8B_1 C8_1 F8D_1 106.1(11) . . ?
C2_1 C9_1 C7_1 122.2(6) . . ?
C2_1 C9_1 H9_1 118.9 . . ?
C7_1 C9_1 H9_1 118.9 . . ?
C11_1 C10_1 B1_1 123.1(5) . . ?
C17_1 C10_1 B1_1 121.5(4) . . ?
C17_1 C10_1 C11_1 115.0(5) . . ?
C10_1 C11_1 H11_1 119.0 . . ?
C12_1 C11_1 C10_1 122.1(5) . . ?
C12_1 C11_1 H11_1 119.0 . . ?
C11_1 C12_1 C13_1 120.4(6) . . ?
C11_1 C12_1 C14_1 121.3(5) . . ?
C14_1 C12_1 C13_1 118.3(5) . . ?
F13E_1 C13_1 C12_1 113.4(9) . . ?
F13E_1 C13_1 F13A_1 100.9(10) . . ?
F13A_1 C13_1 C12_1 112.0(6) . . ?
F13C_1 C13_1 C12_1 114.5(8) . . ?
F13C_1 C13_1 F13E_1 109.6(10) . . ?
F13C_1 C13_1 F13A_1 105.4(10) . . ?
F13D_1 C13_1 C12_1 111.0(7) . . ?
F13B_1 C13_1 C12_1 114.4(6) . . ?
F13B_1 C13_1 F13D_1 101.4(9) . . ?
F13F_1 C13_1 C12_1 113.9(8) . . ?
F13F_1 C13_1 F13D_1 105.0(9) . . ?
F13F_1 C13_1 F13B_1 110.0(10) . . ?
C12_1 C14_1 H14_1 121.0 . . ?
C15_1 C14_1 C12_1 118.0(5) . . ?
C15_1 C14_1 H14_1 121.0 . . ?
C14_1 C15_1 C16_1 119.3(6) . . ?
C14_1 C15_1 C17_1 120.6(6) . . ?
C17_1 C15_1 C16_1 120.0(6) . . ?
F16A_1 C16_1 C15_1 112.9(8) . . ?
F16A_1 C16_1 F16B_1 101.3(7) . . ?
F16B_1 C16_1 C15_1 108.9(8) . . ?
F16C_1 C16_1 C15_1 115.8(7) . . ?
F16C_1 C16_1 F16A_1 113.5(10) . . ?
F16C_1 C16_1 F16B_1 102.8(10) . . ?
C10_1 C17_1 C15_1 122.9(5) . . ?
C10_1 C17_1 H17_1 118.5 . . ?
C15_1 C17_1 H17_1 118.5 . . ?
C19_1 C18_1 B1_1 121.7(5) . . ?
C19_1 C18_1 C24_1 115.7(4) . . ?
C24_1 C18_1 B1_1 122.4(4) . . ?
C18_1 C19_1 H19_1 118.9 . . ?
C20_1 C19_1 C18_1 122.1(5) . . ?
C20_1 C19_1 H19_1 118.9 . . ?
C19_1 C20_1 C21_1 120.2(4) . . ?
C22_1 C20_1 C19_1 120.6(4) . . ?
C22_1 C20_1 C21_1 119.1(4) . . ?
F21D_1 C21_1 C20_1 113.9(5) . . ?
F21D_1 C21_1 F21F_1 95.3(7) . . ?
F21B_1 C21_1 C20_1 116.1(8) . . ?
F21B_1 C21_1 F21D_1 117.9(9) . . ?
F21B_1 C21_1 F21F_1 101.0(10) . . ?
F21F_1 C21_1 C20_1 108.9(7) . . ?
F21A_1 C21_1 C20_1 111.4(7) . . ?
F21C_1 C21_1 C20_1 112.5(5) . . ?
F21C_1 C21_1 F21A_1 98.3(6) . . ?
F21E_1 C21_1 C20_1 113.9(7) . . ?
F21E_1 C21_1 F21A_1 104.4(10) . . ?
F21E_1 C21_1 F21C_1 114.8(8) . . ?
C20_1 C22_1 H22_1 120.9 . . ?
C23_1 C22_1 C20_1 118.2(5) . . ?
C23_1 C22_1 H22_1 120.9 . . ?
C22_1 C23_1 C24_1 121.2(5) . . ?
C22_1 C23_1 C25_1 120.7(5) . . ?
C24_1 C23_1 C25_1 118.1(5) . . ?
C18_1 C24_1 H24_1 118.9 . . ?
C23_1 C24_1 C18_1 122.1(4) . . ?
C23_1 C24_1 H24_1 118.9 . . ?
F25A_1 C25_1 C23_1 113.4(5) . . ?
F25A_1 C25_1 F25E_1 100.0(7) . . ?
F25C_1 C25_1 C23_1 117.2(9) . . ?
F25C_1 C25_1 F25A_1 113.0(9) . . ?
F25C_1 C25_1 F25E_1 101.6(9) . . ?
F25E_1 C25_1 C23_1 109.4(6) . . ?
F25F_1 C25_1 C23_1 124.6(8) . . ?
F25F_1 C25_1 F25B_1 103.9(12) . . ?
F25F_1 C25_1 F25D_1 115.5(14) . . ?
F25B_1 C25_1 C23_1 105.3(6) . . ?
F25D_1 C25_1 C23_1 109.0(11) . . ?
F25D_1 C25_1 F25B_1 92.5(10) . . ?
C27_1 C26_1 B1_1 120.5(5) . . ?
C33_1 C26_1 B1_1 124.5(5) . . ?
C33_1 C26_1 C27_1 114.7(6) . . ?
C26_1 C27_1 H27_1 118.8 . . ?
C28_1 C27_1 C26_1 122.4(6) . . ?
C28_1 C27_1 H27_1 118.8 . . ?
C27_1 C28_1 C29_1 117.7(6) . . ?
C30_1 C28_1 C27_1 121.1(6) . . ?
C30_1 C28_1 C29_1 121.1(7) . . ?
F29B_1 C29_1 C28_1 111.6(7) . . ?
F29A_1 C29_1 C28_1 112.5(8) . . ?
F29A_1 C29_1 F29B_1 106.0(7) . . ?
F29C_1 C29_1 C28_1 113.3(6) . . ?
F29C_1 C29_1 F29B_1 105.5(8) . . ?
F29C_1 C29_1 F29A_1 107.4(8) . . ?
C28_1 C30_1 H30_1 120.7 . . ?
C28_1 C30_1 C31_1 118.5(7) . . ?
C31_1 C30_1 H30_1 120.7 . . ?
C30_1 C31_1 C32_1 119.0(8) . . ?
C30_1 C31_1 C33_1 121.2(6) . . ?
C33_1 C31_1 C32_1 119.7(8) . . ?
F32A_1 C32_1 C31_1 111.1(8) . . ?
F32C_1 C32_1 C31_1 113.8(9) . . ?
F32C_1 C32_1 F32A_1 110.9(8) . . ?
F32C_1 C32_1 F32B_1 105.2(9) . . ?
F32B_1 C32_1 C31_1 112.5(6) . . ?
F32B_1 C32_1 F32A_1 102.8(9) . . ?
C26_1 C33_1 C31_1 122.1(6) . . ?
C26_1 C33_1 H33_1 119.0 . . ?
C31_1 C33_1 H33_1 119.0 . . ?
C2_2 B1_2 C18_2 103.5(4) . . ?
C10_2 B1_2 C2_2 111.9(4) . . ?
C10_2 B1_2 C18_2 114.8(4) . . ?
C10_2 B1_2 C26_2 102.8(4) . . ?
C26_2 B1_2 C2_2 113.9(4) . . ?
C26_2 B1_2 C18_2 110.4(4) . . ?
C3_2 C2_2 B1_2 121.6(4) . . ?
C3_2 C2_2 C9_2 114.3(5) . . ?
C9_2 C2_2 B1_2 123.8(4) . . ?
C2_2 C3_2 H3_2 118.5 . . ?
C4_2 C3_2 C2_2 123.0(5) . . ?
C4_2 C3_2 H3_2 118.5 . . ?
C3_2 C4_2 C5_2 119.9(5) . . ?
C3_2 C4_2 C6_2 120.7(5) . . ?
C6_2 C4_2 C5_2 119.5(6) . . ?
F5B_2 C5_2 C4_2 110.0(6) . . ?
F5C_2 C5_2 C4_2 112.8(5) . . ?
F5C_2 C5_2 F5B_2 106.1(6) . . ?
F5C_2 C5_2 F5A_2 106.9(6) . . ?
F5A_2 C5_2 C4_2 114.4(6) . . ?
F5A_2 C5_2 F5B_2 106.1(5) . . ?
C4_2 C6_2 H6_2 121.0 . . ?
C7_2 C6_2 C4_2 117.9(6) . . ?
C7_2 C6_2 H6_2 121.0 . . ?
C6_2 C7_2 C8_2 118.8(6) . . ?
C9_2 C7_2 C6_2 121.2(5) . . ?
C9_2 C7_2 C8_2 120.0(6) . . ?
F8A_2 C8_2 C7_2 110.7(7) . . ?
F8C_2 C8_2 C7_2 113.8(9) . . ?
F8C_2 C8_2 F8A_2 98.6(10) . . ?
F8E_2 C8_2 C7_2 117.8(9) . . ?
F8E_2 C8_2 F8A_2 104.5(12) . . ?
F8E_2 C8_2 F8C_2 109.4(12) . . ?
F8B_2 C8_2 C7_2 116.3(8) . . ?
F8B_2 C8_2 F8F_2 113.8(12) . . ?
F8B_2 C8_2 F8D_2 103.3(11) . . ?
F8F_2 C8_2 C7_2 111.7(8) . . ?
F8F_2 C8_2 F8D_2 100.1(9) . . ?
F8D_2 C8_2 C7_2 110.0(8) . . ?
C2_2 C9_2 H9_2 118.5 . . ?
C7_2 C9_2 C2_2 123.0(5) . . ?
C7_2 C9_2 H9_2 118.5 . . ?
C11_2 C10_2 B1_2 119.2(4) . . ?
C17_2 C10_2 B1_2 124.2(4) . . ?
C17_2 C10_2 C11_2 116.2(4) . . ?
C10_2 C11_2 H11_2 119.2 . . ?
C10_2 C11_2 C12_2 121.7(5) . . ?
C12_2 C11_2 H11_2 119.2 . . ?
C11_2 C12_2 C13_2 118.0(6) . . ?
C14_2 C12_2 C11_2 121.5(5) . . ?
C14_2 C12_2 C13_2 120.6(5) . . ?
F13A_2 C13_2 C12_2 110.3(7) . . ?
F13B_2 C13_2 C12_2 114.3(8) . . ?
F13B_2 C13_2 F13A_2 105.3(7) . . ?
F13B_2 C13_2 F13C_2 107.5(9) . . ?
F13C_2 C13_2 C12_2 112.2(7) . . ?
F13C_2 C13_2 F13A_2 106.7(8) . . ?
C12_2 C14_2 H14_2 121.1 . . ?
C12_2 C14_2 C15_2 117.8(5) . . ?
C15_2 C14_2 H14_2 121.1 . . ?
C14_2 C15_2 C16_2 119.5(5) . . ?
C14_2 C15_2 C17_2 121.3(5) . . ?
C17_2 C15_2 C16_2 119.2(5) . . ?
F16A_2 C16_2 C15_2 112.5(7) . . ?
F16A_2 C16_2 F16B_2 106.8(9) . . ?
F16A_2 C16_2 F16C_2 104.5(8) . . ?
F16B_2 C16_2 C15_2 114.0(7) . . ?
F16B_2 C16_2 F16C_2 104.7(7) . . ?
F16C_2 C16_2 C15_2 113.5(6) . . ?
C10_2 C17_2 C15_2 121.6(5) . . ?
C10_2 C17_2 H17_2 119.2 . . ?
C15_2 C17_2 H17_2 119.2 . . ?
C19_2 C18_2 B1_2 120.0(4) . . ?
C24_2 C18_2 B1_2 124.2(5) . . ?
C24_2 C18_2 C19_2 115.4(5) . . ?
C18_2 C19_2 H19_2 118.5 . . ?
C20_2 C19_2 C18_2 123.1(6) . . ?
C20_2 C19_2 H19_2 118.5 . . ?
C19_2 C20_2 C21_2 118.0(6) . . ?
C22_2 C20_2 C19_2 120.5(6) . . ?
C22_2 C20_2 C21_2 121.4(6) . . ?
F21B_2 C21_2 C20_2 113.0(5) . . ?
F21B_2 C21_2 F21A_2 106.8(6) . . ?
F21B_2 C21_2 F21C_2 105.2(7) . . ?
F21A_2 C21_2 C20_2 113.2(7) . . ?
F21A_2 C21_2 F21C_2 106.0(6) . . ?
F21C_2 C21_2 C20_2 112.0(5) . . ?
C20_2 C22_2 H22_2 120.6 . . ?
C20_2 C22_2 C23_2 118.9(5) . . ?
C23_2 C22_2 H22_2 120.6 . . ?
C22_2 C23_2 C24_2 121.4(6) . . ?
C22_2 C23_2 C25_2 120.4(7) . . ?
C24_2 C23_2 C25_2 118.1(8) . . ?
C18_2 C24_2 C23_2 120.7(6) . . ?
C18_2 C24_2 H24_2 119.7 . . ?
C23_2 C24_2 H24_2 119.7 . . ?
F25A_2 C25_2 C23_2 110.6(7) . . ?
F25B_2 C25_2 C23_2 112.1(8) . . ?
F25B_2 C25_2 F25A_2 101.3(7) . . ?
F25C_2 C25_2 C23_2 116.2(7) . . ?
F25C_2 C25_2 F25A_2 107.7(9) . . ?
F25C_2 C25_2 F25B_2 107.8(8) . . ?
C27_2 C26_2 B1_2 121.3(4) . . ?
C27_2 C26_2 C33_2 115.8(5) . . ?
C33_2 C26_2 B1_2 122.8(5) . . ?
C26_2 C27_2 H27_2 118.6 . . ?
C28_2 C27_2 C26_2 122.7(5) . . ?
C28_2 C27_2 H27_2 118.6 . . ?
C27_2 C28_2 C29_2 121.0(5) . . ?
C27_2 C28_2 C30_2 120.0(6) . . ?
C30_2 C28_2 C29_2 119.0(6) . . ?
F29C_2 C29_2 C28_2 109.0(7) . . ?
F29E_2 C29_2 C28_2 116.3(7) . . ?
F29E_2 C29_2 F29C_2 95.8(9) . . ?
F29A_2 C29_2 C28_2 116.0(12) . . ?
F29A_2 C29_2 F29C_2 98.1(11) . . ?
F29A_2 C29_2 F29E_2 117.1(12) . . ?
F29B_2 C29_2 C28_2 108.8(12) . . ?
F29B_2 C29_2 F29F_2 101.6(10) . . ?
F29D_2 C29_2 C28_2 116.3(10) . . ?
F29D_2 C29_2 F29B_2 113.0(14) . . ?
F29D_2 C29_2 F29F_2 106.2(11) . . ?
F29F_2 C29_2 C28_2 110.0(7) . . ?
C28_2 C30_2 H30_2 120.7 . . ?
C31_2 C30_2 C28_2 118.5(6) . . ?
C31_2 C30_2 H30_2 120.7 . . ?
C30_2 C31_2 C32_2 119.8(6) . . ?
C30_2 C31_2 C33_2 122.0(6) . . ?
C33_2 C31_2 C32_2 118.1(7) . . ?
F32A_2 C32_2 C31_2 110.9(9) . . ?
F32A_2 C32_2 F32C_2 95.5(10) . . ?
F32C_2 C32_2 C31_2 114.4(8) . . ?
F32E_2 C32_2 C31_2 117.1(9) . . ?
F32E_2 C32_2 F32A_2 112.7(12) . . ?
F32E_2 C32_2 F32C_2 104.1(10) . . ?
F32B_2 C32_2 C31_2 121.4(12) . . ?
F32B_2 C32_2 F32D_2 114.4(14) . . ?
F32B_2 C32_2 F32F_2 101.7(14) . . ?
F32D_2 C32_2 C31_2 113.5(10) . . ?
F32D_2 C32_2 F32F_2 95.0(12) . . ?
F32F_2 C32_2 C31_2 105.7(10) . . ?
C26_2 C33_2 H33_2 119.5 . . ?
C31_2 C33_2 C26_2 120.9(6) . . ?
C31_2 C33_2 H33_2 119.5 . . ?
P2_3 Ir1_3 H1_3 85.3 . . ?
N21_3 Ir1_3 H1_3 177.3 . . ?
N21_3 Ir1_3 P2_3 93.31(12) . . ?
N21_3 Ir1_3 C32_3 114.3(2) . . ?
N21_3 Ir1_3 C33_3 79.0(2) . . ?
N21_3 Ir1_3 C36_3 89.7(2) . . ?
N21_3 Ir1_3 C37_3 124.0(2) . . ?
C30_3 Ir1_3 H1_3 97.5 . . ?
C30_3 Ir1_3 P2_3 90.73(17) . . ?
C30_3 Ir1_3 N21_3 80.2(2) . . ?
C30_3 Ir1_3 C32_3 88.4(2) . . ?
C30_3 Ir1_3 C33_3 87.1(2) . . ?
C30_3 Ir1_3 C36_3 164.3(3) . . ?
C30_3 Ir1_3 C37_3 155.3(2) . . ?
C32_3 Ir1_3 H1_3 66.8 . . ?
C32_3 Ir1_3 P2_3 151.74(16) . . ?
C33_3 Ir1_3 H1_3 102.4 . . ?
C33_3 Ir1_3 P2_3 172.22(16) . . ?
C33_3 Ir1_3 C32_3 35.7(2) . . ?
C33_3 Ir1_3 C36_3 79.2(2) . . ?
C33_3 Ir1_3 C37_3 92.5(2) . . ?
C36_3 Ir1_3 H1_3 92.8 . . ?
C36_3 Ir1_3 P2_3 101.84(16) . . ?
C36_3 Ir1_3 C32_3 84.9(2) . . ?
C36_3 Ir1_3 C37_3 34.8(3) . . ?
C37_3 Ir1_3 H1_3 58.4 . . ?
C37_3 Ir1_3 P2_3 92.63(16) . . ?
C37_3 Ir1_3 C32_3 77.2(2) . . ?
C3_3 P2_3 Ir1_3 114.66(17) . . ?
C9_3 P2_3 Ir1_3 114.7(2) . . ?
C9_3 P2_3 C3_3 109.2(2) . . ?
C9_3 P2_3 C15_3 103.1(3) . . ?
C15_3 P2_3 Ir1_3 111.2(2) . . ?
C15_3 P2_3 C3_3 102.7(3) . . ?
P2_3 C3_3 H3_3 105.6 . . ?
C4_3 C3_3 P2_3 113.5(4) . . ?
C4_3 C3_3 H3_3 105.6 . . ?
C4_3 C3_3 C8_3 108.2(4) . . ?
C8_3 C3_3 P2_3 117.2(4) . . ?
C8_3 C3_3 H3_3 105.6 . . ?
C3_3 C4_3 H4A_3 109.6 . . ?
C3_3 C4_3 H4B_3 109.6 . . ?
H4A_3 C4_3 H4B_3 108.1 . . ?
C5_3 C4_3 C3_3 110.5(5) . . ?
C5_3 C4_3 H4A_3 109.6 . . ?
C5_3 C4_3 H4B_3 109.6 . . ?
C4_3 C5_3 H5A_3 109.6 . . ?
C4_3 C5_3 H5B_3 109.6 . . ?
H5A_3 C5_3 H5B_3 108.2 . . ?
C6_3 C5_3 C4_3 110.1(5) . . ?
C6_3 C5_3 H5A_3 109.6 . . ?
C6_3 C5_3 H5B_3 109.6 . . ?
C5_3 C6_3 H6A_3 109.4 . . ?
C5_3 C6_3 H6B_3 109.4 . . ?
H6A_3 C6_3 H6B_3 108.0 . . ?
C7_3 C6_3 C5_3 111.2(5) . . ?
C7_3 C6_3 H6A_3 109.4 . . ?
C7_3 C6_3 H6B_3 109.4 . . ?
C6_3 C7_3 H7A_3 109.1 . . ?
C6_3 C7_3 H7B_3 109.1 . . ?
C6_3 C7_3 C8_3 112.5(6) . . ?
H7A_3 C7_3 H7B_3 107.8 . . ?
C8_3 C7_3 H7A_3 109.1 . . ?
C8_3 C7_3 H7B_3 109.1 . . ?
C3_3 C8_3 H8A_3 109.8 . . ?
C3_3 C8_3 H8B_3 109.8 . . ?
C7_3 C8_3 C3_3 109.4(5) . . ?
C7_3 C8_3 H8A_3 109.8 . . ?
C7_3 C8_3 H8B_3 109.8 . . ?
H8A_3 C8_3 H8B_3 108.3 . . ?
P2_3 C9_3 H9_3 104.7 . . ?
C10_3 C9_3 P2_3 115.5(4) . . ?
C10_3 C9_3 H9_3 104.7 . . ?
C14_3 C9_3 P2_3 117.0(5) . . ?
C14_3 C9_3 H9_3 104.7 . . ?
C14_3 C9_3 C10_3 108.9(6) . . ?
C9_3 C10_3 H10A_3 109.6 . . ?
C9_3 C10_3 H10B_3 109.6 . . ?
H10A_3 C10_3 H10B_3 108.1 . . ?
C11_3 C10_3 C9_3 110.3(7) . . ?
C11_3 C10_3 H10A_3 109.6 . . ?
C11_3 C10_3 H10B_3 109.6 . . ?
C10_3 C11_3 H11A_3 109.5 . . ?
C10_3 C11_3 H11B_3 109.5 . . ?
H11A_3 C11_3 H11B_3 108.1 . . ?
C12_3 C11_3 C10_3 110.8(8) . . ?
C12_3 C11_3 H11A_3 109.5 . . ?
C12_3 C11_3 H11B_3 109.5 . . ?
C11_3 C12_3 H12A_3 109.3 . . ?
C11_3 C12_3 H12B_3 109.3 . . ?
H12A_3 C12_3 H12B_3 108.0 . . ?
C13_3 C12_3 C11_3 111.5(8) . . ?
C13_3 C12_3 H12A_3 109.3 . . ?
C13_3 C12_3 H12B_3 109.3 . . ?
C12_3 C13_3 H13A_3 108.9 . . ?
C12_3 C13_3 H13B_3 108.9 . . ?
C12_3 C13_3 C14_3 113.2(9) . . ?
H13A_3 C13_3 H13B_3 107.7 . . ?
C14_3 C13_3 H13A_3 108.9 . . ?
C14_3 C13_3 H13B_3 108.9 . . ?
C9_3 C14_3 H14A_3 109.6 . . ?
C9_3 C14_3 H14B_3 109.6 . . ?
C13_3 C14_3 C9_3 110.4(8) . . ?
C13_3 C14_3 H14A_3 109.6 . . ?
C13_3 C14_3 H14B_3 109.6 . . ?
H14A_3 C14_3 H14B_3 108.1 . . ?
P2_3 C15_3 H15_3 106.1 . . ?
C16_3 C15_3 P2_3 114.6(5) . . ?
C16_3 C15_3 H15_3 106.1 . . ?
C16_3 C15_3 C20_3 109.9(6) . . ?
C20_3 C15_3 P2_3 113.3(4) . . ?
C20_3 C15_3 H15_3 106.1 . . ?
C15_3 C16_3 H16A_3 110.0 . . ?
C15_3 C16_3 H16B_3 110.0 . . ?
C15_3 C16_3 C17_3 108.4(6) . . ?
H16A_3 C16_3 H16B_3 108.4 . . ?
C17_3 C16_3 H16A_3 110.0 . . ?
C17_3 C16_3 H16B_3 110.0 . . ?
C16_3 C17_3 H17A_3 109.2 . . ?
C16_3 C17_3 H17B_3 109.2 . . ?
H17A_3 C17_3 H17B_3 107.9 . . ?
C18_3 C17_3 C16_3 112.1(7) . . ?
C18_3 C17_3 H17A_3 109.2 . . ?
C18_3 C17_3 H17B_3 109.2 . . ?
C17_3 C18_3 H18A_3 109.7 . . ?
C17_3 C18_3 H18B_3 109.7 . . ?
H18A_3 C18_3 H18B_3 108.2 . . ?
C19_3 C18_3 C17_3 109.7(8) . . ?
C19_3 C18_3 H18A_3 109.7 . . ?
C19_3 C18_3 H18B_3 109.7 . . ?
C18_3 C19_3 H19A_3 109.7 . . ?
C18_3 C19_3 H19B_3 109.7 . . ?
C18_3 C19_3 C20_3 109.9(7) . . ?
H19A_3 C19_3 H19B_3 108.2 . . ?
C20_3 C19_3 H19A_3 109.7 . . ?
C20_3 C19_3 H19B_3 109.7 . . ?
C15_3 C20_3 H20A_3 109.4 . . ?
C15_3 C20_3 H20B_3 109.4 . . ?
C19_3 C20_3 C15_3 111.2(7) . . ?
C19_3 C20_3 H20A_3 109.4 . . ?
C19_3 C20_3 H20B_3 109.4 . . ?
H20A_3 C20_3 H20B_3 108.0 . . ?
C22_3 N21_3 Ir1_3 128.9(4) . . ?
C22_3 N21_3 C31_3 118.3(5) . . ?
C31_3 N21_3 Ir1_3 112.7(4) . . ?
N21_3 C22_3 H22_3 117.8 . . ?
N21_3 C22_3 C23_3 124.4(7) . . ?
C23_3 C22_3 H22_3 117.8 . . ?
C22_3 C23_3 H23_3 120.9 . . ?
C24_3 C23_3 C22_3 118.3(7) . . ?
C24_3 C23_3 H23_3 120.9 . . ?
C23_3 C24_3 H24_3 119.5 . . ?
C23_3 C24_3 C25_3 121.0(7) . . ?
C25_3 C24_3 H24_3 119.5 . . ?
C24_3 C25_3 C26_3 124.7(8) . . ?
C24_3 C25_3 C31_3 117.5(7) . . ?
C26_3 C25_3 C31_3 117.8(8) . . ?
C25_3 C26_3 H26_3 119.2 . . ?
C27_3 C26_3 C25_3 121.5(8) . . ?
C27_3 C26_3 H26_3 119.2 . . ?
C26_3 C27_3 H27_3 119.6 . . ?
C26_3 C27_3 C28_3 120.9(7) . . ?
C28_3 C27_3 H27_3 119.6 . . ?
C27_3 C28_3 H28_3 120.0 . . ?
C29_3 C28_3 C27_3 120.0(8) . . ?
C29_3 C28_3 H28_3 120.0 . . ?
C28_3 C29_3 C30_3 123.2(7) . . ?
C28_3 C29_3 C31_3 118.5(7) . . ?
C31_3 C29_3 C30_3 118.3(5) . . ?
Ir1_3 C30_3 H30A_3 109.6 . . ?
Ir1_3 C30_3 H30B_3 109.6 . . ?
C29_3 C30_3 Ir1_3 110.4(4) . . ?
C29_3 C30_3 H30A_3 109.6 . . ?
C29_3 C30_3 H30B_3 109.6 . . ?
H30A_3 C30_3 H30B_3 108.1 . . ?
N21_3 C31_3 C25_3 120.4(6) . . ?
N21_3 C31_3 C29_3 118.3(5) . . ?
C29_3 C31_3 C25_3 121.3(6) . . ?
Ir1_3 C32_3 H32_3 113.9 . . ?
C33_3 C32_3 Ir1_3 71.7(3) . . ?
C33_3 C32_3 H32_3 113.9 . . ?
C33_3 C32_3 C39_3 122.3(6) . . ?
C39_3 C32_3 Ir1_3 114.3(4) . . ?
C39_3 C32_3 H32_3 113.9 . . ?
Ir1_3 C33_3 H33_3 114.7 . . ?
C32_3 C33_3 Ir1_3 72.6(3) . . ?
C32_3 C33_3 H33_3 114.7 . . ?
C32_3 C33_3 C34_3 122.1(6) . . ?
C34_3 C33_3 Ir1_3 110.9(4) . . ?
C34_3 C33_3 H33_3 114.7 . . ?
C33_3 C34_3 H34A_3 108.5 . . ?
C33_3 C34_3 H34B_3 108.5 . . ?
C33_3 C34_3 C35_3 114.9(6) . . ?
H34A_3 C34_3 H34B_3 107.5 . . ?
C35_3 C34_3 H34A_3 108.5 . . ?
C35_3 C34_3 H34B_3 108.5 . . ?
C34_3 C35_3 H35A_3 108.8 . . ?
C34_3 C35_3 H35B_3 108.8 . . ?
C34_3 C35_3 C36_3 114.0(5) . . ?
H35A_3 C35_3 H35B_3 107.7 . . ?
C36_3 C35_3 H35A_3 108.8 . . ?
C36_3 C35_3 H35B_3 108.8 . . ?
Ir1_3 C36_3 H36_3 113.9 . . ?
C35_3 C36_3 Ir1_3 112.7(4) . . ?
C35_3 C36_3 H36_3 113.9 . . ?
C37_3 C36_3 Ir1_3 72.9(3) . . ?
C37_3 C36_3 C35_3 123.0(5) . . ?
C37_3 C36_3 H36_3 113.9 . . ?
Ir1_3 C37_3 H37_3 113.4 . . ?
C36_3 C37_3 Ir1_3 72.3(3) . . ?
C36_3 C37_3 H37_3 113.4 . . ?
C36_3 C37_3 C38_3 126.2(6) . . ?
C38_3 C37_3 Ir1_3 110.8(4) . . ?
C38_3 C37_3 H37_3 113.4 . . ?
C37_3 C38_3 H38A_3 109.0 . . ?
C37_3 C38_3 H38B_3 109.0 . . ?
C37_3 C38_3 C39_3 113.1(5) . . ?
H38A_3 C38_3 H38B_3 107.8 . . ?
C39_3 C38_3 H38A_3 109.0 . . ?
C39_3 C38_3 H38B_3 109.0 . . ?
C32_3 C39_3 C38_3 112.2(4) . . ?
C32_3 C39_3 H39A_3 109.2 . . ?
C32_3 C39_3 H39B_3 109.2 . . ?
C38_3 C39_3 H39A_3 109.2 . . ?
C38_3 C39_3 H39B_3 109.2 . . ?
H39A_3 C39_3 H39B_3 107.9 . . ?
P2_4 Ir1_4 H1_4 83.1 . . ?
N21_4 Ir1_4 H1_4 176.2 . . ?
N21_4 Ir1_4 P2_4 93.07(15) . . ?
N21_4 Ir1_4 C32_4 88.2(3) . . ?
N21_4 Ir1_4 C33_4 79.5(3) . . ?
N21_4 Ir1_4 C36_4 115.2(3) . . ?
N21_4 Ir1_4 C37_4 123.6(4) . . ?
C30_4 Ir1_4 H1_4 99.6 . . ?
C30_4 Ir1_4 P2_4 90.4(3) . . ?
C30_4 Ir1_4 N21_4 80.2(4) . . ?
C30_4 Ir1_4 C32_4 162.6(4) . . ?
C30_4 Ir1_4 C33_4 86.1(4) . . ?
C30_4 Ir1_4 C36_4 87.6(4) . . ?
C30_4 Ir1_4 C37_4 155.7(5) . . ?
C32_4 Ir1_4 H1_4 92.9 . . ?
C32_4 Ir1_4 P2_4 103.3(2) . . ?
C32_4 Ir1_4 C37_4 36.3(4) . . ?
C33_4 Ir1_4 H1_4 104.3 . . ?
C33_4 Ir1_4 P2_4 172.3(3) . . ?
C33_4 Ir1_4 C32_4 79.0(3) . . ?
C33_4 Ir1_4 C36_4 36.0(4) . . ?
C33_4 Ir1_4 C37_4 93.4(3) . . ?
C36_4 Ir1_4 H1_4 68.6 . . ?
C36_4 Ir1_4 P2_4 150.8(3) . . ?
C36_4 Ir1_4 C32_4 85.6(3) . . ?
C36_4 Ir1_4 C37_4 78.1(3) . . ?
C37_4 Ir1_4 H1_4 56.9 . . ?
C37_4 Ir1_4 P2_4 92.7(2) . . ?
C3_4 P2_4 Ir1_4 114.0(2) . . ?
C3_4 P2_4 C9_4 103.9(3) . . ?
C3_4 P2_4 C15_4 108.6(4) . . ?
C9_4 P2_4 Ir1_4 111.9(2) . . ?
C9_4 P2_4 C15_4 102.1(3) . . ?
C15_4 P2_4 Ir1_4 115.1(3) . . ?
P2_4 C3_4 H3_4 105.5 . . ?
C4_4 C3_4 P2_4 113.8(5) . . ?
C4_4 C3_4 H3_4 105.5 . . ?
C8_4 C3_4 P2_4 117.7(5) . . ?
C8_4 C3_4 H3_4 105.5 . . ?
C8_4 C3_4 C4_4 107.8(6) . . ?
C3_4 C4_4 H4A_4 109.2 . . ?
C3_4 C4_4 H4B_4 109.2 . . ?
H4A_4 C4_4 H4B_4 107.9 . . ?
C5_4 C4_4 C3_4 112.0(6) . . ?
C5_4 C4_4 H4A_4 109.2 . . ?
C5_4 C4_4 H4B_4 109.2 . . ?
C4_4 C5_4 H5A_4 109.7 . . ?
C4_4 C5_4 H5B_4 109.7 . . ?
C4_4 C5_4 C6_4 109.8(7) . . ?
H5A_4 C5_4 H5B_4 108.2 . . ?
C6_4 C5_4 H5A_4 109.7 . . ?
C6_4 C5_4 H5B_4 109.7 . . ?
C5_4 C6_4 H6A_4 109.6 . . ?
C5_4 C6_4 H6B_4 109.6 . . ?
C5_4 C6_4 C7_4 110.4(6) . . ?
H6A_4 C6_4 H6B_4 108.1 . . ?
C7_4 C6_4 H6A_4 109.6 . . ?
C7_4 C6_4 H6B_4 109.6 . . ?
C6_4 C7_4 H7A_4 109.2 . . ?
C6_4 C7_4 H7B_4 109.2 . . ?
H7A_4 C7_4 H7B_4 107.9 . . ?
C8_4 C7_4 C6_4 112.1(8) . . ?
C8_4 C7_4 H7A_4 109.2 . . ?
C8_4 C7_4 H7B_4 109.2 . . ?
C3_4 C8_4 H8A_4 109.2 . . ?
C3_4 C8_4 H8B_4 109.2 . . ?
C7_4 C8_4 C3_4 111.8(7) . . ?
C7_4 C8_4 H8A_4 109.2 . . ?
C7_4 C8_4 H8B_4 109.2 . . ?
H8A_4 C8_4 H8B_4 107.9 . . ?
P2_4 C9_4 H9_4 106.6 . . ?
C10_4 C9_4 P2_4 113.1(5) . . ?
C10_4 C9_4 H9_4 106.6 . . ?
C14_4 C9_4 P2_4 113.4(6) . . ?
C14_4 C9_4 H9_4 106.6 . . ?
C14_4 C9_4 C10_4 110.1(8) . . ?
C9_4 C10_4 H10A_4 109.7 . . ?
C9_4 C10_4 H10B_4 109.7 . . ?
C9_4 C10_4 C11_4 109.7(7) . . ?
H10A_4 C10_4 H10B_4 108.2 . . ?
C11_4 C10_4 H10A_4 109.7 . . ?
C11_4 C10_4 H10B_4 109.7 . . ?
C10_4 C11_4 H11A_4 109.6 . . ?
C10_4 C11_4 H11B_4 109.6 . . ?
H11A_4 C11_4 H11B_4 108.1 . . ?
C12_4 C11_4 C10_4 110.2(9) . . ?
C12_4 C11_4 H11A_4 109.6 . . ?
C12_4 C11_4 H11B_4 109.6 . . ?
C11_4 C12_4 H12A_4 109.8 . . ?
C11_4 C12_4 H12B_4 109.8 . . ?
H12A_4 C12_4 H12B_4 108.2 . . ?
C13_4 C12_4 C11_4 109.5(7) . . ?
C13_4 C12_4 H12A_4 109.8 . . ?
C13_4 C12_4 H12B_4 109.8 . . ?
C12_4 C13_4 H13A_4 109.4 . . ?
C12_4 C13_4 H13B_4 109.4 . . ?
C12_4 C13_4 C14_4 111.3(9) . . ?
H13A_4 C13_4 H13B_4 108.0 . . ?
C14_4 C13_4 H13A_4 109.4 . . ?
C14_4 C13_4 H13B_4 109.4 . . ?
C9_4 C14_4 C13_4 110.8(8) . . ?
C9_4 C14_4 H14A_4 109.5 . . ?
C9_4 C14_4 H14B_4 109.5 . . ?
C13_4 C14_4 H14A_4 109.5 . . ?
C13_4 C14_4 H14B_4 109.5 . . ?
H14A_4 C14_4 H14B_4 108.1 . . ?
P2_4 C15_4 H15_4 104.7 . . ?
C16_4 C15_4 P2_4 116.5(5) . . ?
C16_4 C15_4 H15_4 104.7 . . ?
C16_4 C15_4 C20_4 109.3(6) . . ?
C20_4 C15_4 P2_4 115.4(6) . . ?
C20_4 C15_4 H15_4 104.7 . . ?
C15_4 C16_4 H16A_4 109.8 . . ?
C15_4 C16_4 H16B_4 109.8 . . ?
C15_4 C16_4 C17_4 109.5(7) . . ?
H16A_4 C16_4 H16B_4 108.2 . . ?
C17_4 C16_4 H16A_4 109.8 . . ?
C17_4 C16_4 H16B_4 109.8 . . ?
C16_4 C17_4 H17A_4 109.1 . . ?
C16_4 C17_4 H17B_4 109.1 . . ?
H17A_4 C17_4 H17B_4 107.9 . . ?
C18_4 C17_4 C16_4 112.3(8) . . ?
C18_4 C17_4 H17A_4 109.1 . . ?
C18_4 C17_4 H17B_4 109.1 . . ?
C17_4 C18_4 H18A_4 109.4 . . ?
C17_4 C18_4 H18B_4 109.4 . . ?
C17_4 C18_4 C19_4 111.0(9) . . ?
H18A_4 C18_4 H18B_4 108.0 . . ?
C19_4 C18_4 H18A_4 109.4 . . ?
C19_4 C18_4 H18B_4 109.4 . . ?
C18_4 C19_4 H19A_4 109.7 . . ?
C18_4 C19_4 H19B_4 109.7 . . ?
C18_4 C19_4 C20_4 109.6(9) . . ?
H19A_4 C19_4 H19B_4 108.2 . . ?
C20_4 C19_4 H19A_4 109.7 . . ?
C20_4 C19_4 H19B_4 109.7 . . ?
C15_4 C20_4 C19_4 108.4(7) . . ?
C15_4 C20_4 H20A_4 110.0 . . ?
C15_4 C20_4 H20B_4 110.0 . . ?
C19_4 C20_4 H20A_4 110.0 . . ?
C19_4 C20_4 H20B_4 110.0 . . ?
H20A_4 C20_4 H20B_4 108.4 . . ?
C22_4 N21_4 Ir1_4 128.9(6) . . ?
C22_4 N21_4 C31_4 118.3(7) . . ?
C31_4 N21_4 Ir1_4 112.8(4) . . ?
N21_4 C22_4 H22_4 118.1 . . ?
N21_4 C22_4 C23_4 123.9(11) . . ?
C23_4 C22_4 H22_4 118.1 . . ?
C22_4 C23_4 H23_4 120.6 . . ?
C24_4 C23_4 C22_4 118.9(12) . . ?
C24_4 C23_4 H23_4 120.6 . . ?
C23_4 C24_4 H24_4 120.3 . . ?
C23_4 C24_4 C25_4 119.4(11) . . ?
C25_4 C24_4 H24_4 120.3 . . ?
C24_4 C25_4 C26_4 124.9(9) . . ?
C24_4 C25_4 C31_4 118.1(10) . . ?
C26_4 C25_4 C31_4 117.0(8) . . ?
C25_4 C26_4 H26_4 120.1 . . ?
C27_4 C26_4 C25_4 119.8(9) . . ?
C27_4 C26_4 H26_4 120.1 . . ?
C26_4 C27_4 H27_4 118.1 . . ?
C28_4 C27_4 C26_4 123.8(10) . . ?
C28_4 C27_4 H27_4 118.1 . . ?
C27_4 C28_4 H28_4 119.0 . . ?
C27_4 C28_4 C29_4 121.9(9) . . ?
C29_4 C28_4 H28_4 119.0 . . ?
C28_4 C29_4 C30_4 124.4(8) . . ?
C28_4 C29_4 C31_4 117.3(7) . . ?
C31_4 C29_4 C30_4 118.2(8) . . ?
Ir1_4 C30_4 H30A_4 109.6 . . ?
Ir1_4 C30_4 H30B_4 109.6 . . ?
C29_4 C30_4 Ir1_4 110.2(7) . . ?
C29_4 C30_4 H30A_4 109.6 . . ?
C29_4 C30_4 H30B_4 109.6 . . ?
H30A_4 C30_4 H30B_4 108.1 . . ?
N21_4 C31_4 C25_4 121.5(7) . . ?
N21_4 C31_4 C29_4 118.5(6) . . ?
C29_4 C31_4 C25_4 120.1(7) . . ?
Ir1_4 C32_4 H32_4 113.9 . . ?
C37_4 C32_4 Ir1_4 72.2(4) . . ?
C37_4 C32_4 H32_4 113.9 . . ?
C37_4 C32_4 C39_4 124.1(10) . . ?
C39_4 C32_4 Ir1_4 111.5(6) . . ?
C39_4 C32_4 H32_4 113.9 . . ?
Ir1_4 C33_4 H33_4 113.3 . . ?
C34_4 C33_4 Ir1_4 110.5(6) . . ?
C34_4 C33_4 H33_4 113.3 . . ?
C36_4 C33_4 Ir1_4 72.9(5) . . ?
C36_4 C33_4 H33_4 113.3 . . ?
C36_4 C33_4 C34_4 126.3(9) . . ?
C33_4 C34_4 H34A_4 109.2 . . ?
C33_4 C34_4 H34B_4 109.2 . . ?
C33_4 C34_4 C39_4 112.1(9) . . ?
H34A_4 C34_4 H34B_4 107.9 . . ?
C39_4 C34_4 H34A_4 109.2 . . ?
C39_4 C34_4 H34B_4 109.2 . . ?
H35A_4 C35_4 H35B_4 107.6 . . ?
C36_4 C35_4 H35A_4 108.7 . . ?
C36_4 C35_4 H35B_4 108.7 . . ?
C38_4 C35_4 H35A_4 108.7 . . ?
C38_4 C35_4 H35B_4 108.7 . . ?
C38_4 C35_4 C36_4 114.2(7) . . ?
Ir1_4 C36_4 H36_4 114.9 . . ?
C33_4 C36_4 Ir1_4 71.1(5) . . ?
C33_4 C36_4 C35_4 121.1(9) . . ?
C33_4 C36_4 H36_4 114.9 . . ?
C35_4 C36_4 Ir1_4 112.5(6) . . ?
C35_4 C36_4 H36_4 114.9 . . ?
Ir1_4 C37_4 H37_4 114.4 . . ?
C32_4 C37_4 Ir1_4 71.5(5) . . ?
C32_4 C37_4 H37_4 114.4 . . ?
C32_4 C37_4 C38_4 123.3(10) . . ?
C38_4 C37_4 Ir1_4 111.1(6) . . ?
C38_4 C37_4 H37_4 114.4 . . ?
C35_4 C38_4 H38A_4 108.7 . . ?
C35_4 C38_4 H38B_4 108.7 . . ?
C37_4 C38_4 C35_4 114.3(9) . . ?
C37_4 C38_4 H38A_4 108.7 . . ?
C37_4 C38_4 H38B_4 108.7 . . ?
H38A_4 C38_4 H38B_4 107.6 . . ?
C32_4 C39_4 C34_4 115.5(7) . . ?
C32_4 C39_4 H39A_4 108.4 . . ?
C32_4 C39_4 H39B_4 108.4 . . ?
C34_4 C39_4 H39A_4 108.4 . . ?
C34_4 C39_4 H39B_4 108.4 . . ?
H39A_4 C39_4 H39B_4 107.5 . . ?
P2_5 Ir1_5 H1_5 83.2 . . ?
N21_5 Ir1_5 H1_5 177.9 . . ?
N21_5 Ir1_5 P2_5 94.8(3) . . ?
N21_5 Ir1_5 C32_5 88.7(9) . . ?
N21_5 Ir1_5 C33_5 77.7(5) . . ?
N21_5 Ir1_5 C36_5 113.1(5) . . ?
N21_5 Ir1_5 C37_5 124.2(6) . . ?
C30_5 Ir1_5 H1_5 99.0 . . ?
C30_5 Ir1_5 P2_5 90.0(9) . . ?
C30_5 Ir1_5 N21_5 81.6(9) . . ?
C30_5 Ir1_5 C32_5 165.0(13) . . ?
C30_5 Ir1_5 C33_5 88.3(10) . . ?
C30_5 Ir1_5 C36_5 88.0(9) . . ?
C30_5 Ir1_5 C37_5 154.0(9) . . ?
C32_5 Ir1_5 H1_5 91.1 . . ?
C32_5 Ir1_5 P2_5 102.3(11) . . ?
C32_5 Ir1_5 C33_5 78.4(12) . . ?
C32_5 Ir1_5 C36_5 85.3(12) . . ?
C32_5 Ir1_5 C37_5 36.2(7) . . ?
C33_5 Ir1_5 H1_5 104.2 . . ?
C33_5 Ir1_5 P2_5 172.5(4) . . ?
C33_5 Ir1_5 C36_5 35.9(4) . . ?
C33_5 Ir1_5 C37_5 93.9(7) . . ?
C36_5 Ir1_5 H1_5 68.9 . . ?
C36_5 Ir1_5 P2_5 151.4(4) . . ?
C37_5 Ir1_5 H1_5 55.4 . . ?
C37_5 Ir1_5 P2_5 90.8(5) . . ?
C37_5 Ir1_5 C36_5 79.1(7) . . ?
C3_5 P2_5 Ir1_5 114.8(5) . . ?
C3_5 P2_5 C15_5 108.7(10) . . ?
C9_5 P2_5 Ir1_5 110.8(7) . . ?
C9_5 P2_5 C3_5 102.7(8) . . ?
C9_5 P2_5 C15_5 104.9(8) . . ?
C15_5 P2_5 Ir1_5 113.8(7) . . ?
P2_5 C3_5 H3_5 105.7 . . ?
C4_5 C3_5 P2_5 115.3(12) . . ?
C4_5 C3_5 H3_5 105.7 . . ?
C4_5 C3_5 C8_5 105.8(15) . . ?
C8_5 C3_5 P2_5 117.7(12) . . ?
C8_5 C3_5 H3_5 105.7 . . ?
C3_5 C4_5 H4A_5 109.4 . . ?
C3_5 C4_5 H4B_5 109.4 . . ?
H4A_5 C4_5 H4B_5 108.0 . . ?
C5_5 C4_5 C3_5 111.1(16) . . ?
C5_5 C4_5 H4A_5 109.4 . . ?
C5_5 C4_5 H4B_5 109.4 . . ?
C4_5 C5_5 H5A_5 110.2 . . ?
C4_5 C5_5 H5B_5 110.2 . . ?
H5A_5 C5_5 H5B_5 108.5 . . ?
C6_5 C5_5 C4_5 107.4(18) . . ?
C6_5 C5_5 H5A_5 110.2 . . ?
C6_5 C5_5 H5B_5 110.2 . . ?
C5_5 C6_5 H6A_5 108.2 . . ?
C5_5 C6_5 H6B_5 108.2 . . ?
C5_5 C6_5 C7_5 116(2) . . ?
H6A_5 C6_5 H6B_5 107.4 . . ?
C7_5 C6_5 H6A_5 108.2 . . ?
C7_5 C6_5 H6B_5 108.2 . . ?
C6_5 C7_5 H7A_5 110.3 . . ?
C6_5 C7_5 H7B_5 110.3 . . ?
C6_5 C7_5 C8_5 107(2) . . ?
H7A_5 C7_5 H7B_5 108.5 . . ?
C8_5 C7_5 H7A_5 110.3 . . ?
C8_5 C7_5 H7B_5 110.3 . . ?
C3_5 C8_5 C7_5 113.6(17) . . ?
C3_5 C8_5 H8A_5 108.8 . . ?
C3_5 C8_5 H8B_5 108.8 . . ?
C7_5 C8_5 H8A_5 108.8 . . ?
C7_5 C8_5 H8B_5 108.8 . . ?
H8A_5 C8_5 H8B_5 107.7 . . ?
P2_5 C9_5 H9_5 103.7 . . ?
C10_5 C9_5 P2_5 117.9(13) . . ?
C10_5 C9_5 H9_5 103.7 . . ?
C10_5 C9_5 C14_5 106.8(16) . . ?
C14_5 C9_5 P2_5 119.0(13) . . ?
C14_5 C9_5 H9_5 103.7 . . ?
C9_5 C10_5 H10A_5 108.8 . . ?
C9_5 C10_5 H10B_5 108.8 . . ?
H10A_5 C10_5 H10B_5 107.7 . . ?
C11_5 C10_5 C9_5 113.8(16) . . ?
C11_5 C10_5 H10A_5 108.8 . . ?
C11_5 C10_5 H10B_5 108.8 . . ?
C10_5 C11_5 H11A_5 109.6 . . ?
C10_5 C11_5 H11B_5 109.6 . . ?
H11A_5 C11_5 H11B_5 108.1 . . ?
C12_5 C11_5 C10_5 110.1(17) . . ?
C12_5 C11_5 H11A_5 109.6 . . ?
C12_5 C11_5 H11B_5 109.6 . . ?
C11_5 C12_5 H12A_5 109.2 . . ?
C11_5 C12_5 H12B_5 109.2 . . ?
C11_5 C12_5 C13_5 111.9(18) . . ?
H12A_5 C12_5 H12B_5 107.9 . . ?
C13_5 C12_5 H12A_5 109.2 . . ?
C13_5 C12_5 H12B_5 109.2 . . ?
C12_5 C13_5 H13A_5 109.5 . . ?
C12_5 C13_5 H13B_5 109.5 . . ?
C12_5 C13_5 C14_5 110.9(19) . . ?
H13A_5 C13_5 H13B_5 108.0 . . ?
C14_5 C13_5 H13A_5 109.5 . . ?
C14_5 C13_5 H13B_5 109.5 . . ?
C9_5 C14_5 H14A_5 109.1 . . ?
C9_5 C14_5 H14B_5 109.1 . . ?
C13_5 C14_5 C9_5 112.6(17) . . ?
C13_5 C14_5 H14A_5 109.1 . . ?
C13_5 C14_5 H14B_5 109.1 . . ?
H14A_5 C14_5 H14B_5 107.8 . . ?
P2_5 C15_5 H15_5 105.1 . . ?
C16_5 C15_5 P2_5 114.9(14) . . ?
C16_5 C15_5 H15_5 105.1 . . ?
C20_5 C15_5 P2_5 116.0(14) . . ?
C20_5 C15_5 H15_5 105.1 . . ?
C20_5 C15_5 C16_5 109.5(18) . . ?
C15_5 C16_5 H16A_5 109.4 . . ?
C15_5 C16_5 H16B_5 109.4 . . ?
C15_5 C16_5 C17_5 111.0(19) . . ?
H16A_5 C16_5 H16B_5 108.0 . . ?
C17_5 C16_5 H16A_5 109.4 . . ?
C17_5 C16_5 H16B_5 109.4 . . ?
C16_5 C17_5 H17A_5 110.3 . . ?
C16_5 C17_5 H17B_5 110.3 . . ?
H17A_5 C17_5 H17B_5 108.5 . . ?
C18_5 C17_5 C16_5 107(3) . . ?
C18_5 C17_5 H17A_5 110.3 . . ?
C18_5 C17_5 H17B_5 110.3 . . ?
C17_5 C18_5 H18A_5 108.8 . . ?
C17_5 C18_5 H18B_5 108.8 . . ?
H18A_5 C18_5 H18B_5 107.7 . . ?
C19_5 C18_5 C17_5 114(3) . . ?
C19_5 C18_5 H18A_5 108.8 . . ?
C19_5 C18_5 H18B_5 108.8 . . ?
C18_5 C19_5 H19A_5 109.5 . . ?
C18_5 C19_5 H19B_5 109.5 . . ?
C18_5 C19_5 C20_5 111(2) . . ?
H19A_5 C19_5 H19B_5 108.1 . . ?
C20_5 C19_5 H19A_5 109.5 . . ?
C20_5 C19_5 H19B_5 109.5 . . ?
C15_5 C20_5 H20A_5 110.0 . . ?
C15_5 C20_5 H20B_5 110.0 . . ?
C19_5 C20_5 C15_5 108.5(18) . . ?
C19_5 C20_5 H20A_5 110.0 . . ?
C19_5 C20_5 H20B_5 110.0 . . ?
H20A_5 C20_5 H20B_5 108.4 . . ?
C22_5 N21_5 Ir1_5 128.6(15) . . ?
C22_5 N21_5 C31_5 120.9(17) . . ?
C31_5 N21_5 Ir1_5 110.4(11) . . ?
N21_5 C22_5 H22_5 117.5 . . ?
N21_5 C22_5 C23_5 125(2) . . ?
C23_5 C22_5 H22_5 117.5 . . ?
C22_5 C23_5 H23_5 122.8 . . ?
C24_5 C23_5 C22_5 114(2) . . ?
C24_5 C23_5 H23_5 122.8 . . ?
C23_5 C24_5 H24_5 118.7 . . ?
C25_5 C24_5 C23_5 123(2) . . ?
C25_5 C24_5 H24_5 118.7 . . ?
C24_5 C25_5 C26_5 123.6(18) . . ?
C24_5 C25_5 C31_5 120.6(19) . . ?
C26_5 C25_5 C31_5 115.7(18) . . ?
C25_5 C26_5 H26_5 119.8 . . ?
C27_5 C26_5 C25_5 120.3(19) . . ?
C27_5 C26_5 H26_5 119.8 . . ?
C26_5 C27_5 H27_5 118.6 . . ?
C26_5 C27_5 C28_5 123(2) . . ?
C28_5 C27_5 H27_5 118.6 . . ?
C27_5 C28_5 H28_5 120.8 . . ?
C29_5 C28_5 C27_5 118.4(19) . . ?
C29_5 C28_5 H28_5 120.8 . . ?
C28_5 C29_5 C30_5 122.8(19) . . ?
C28_5 C29_5 C31_5 119.6(17) . . ?
C31_5 C29_5 C30_5 117.6(19) . . ?
Ir1_5 C30_5 H30A_5 109.7 . . ?
Ir1_5 C30_5 H30B_5 109.7 . . ?
C29_5 C30_5 Ir1_5 109.7(16) . . ?
C29_5 C30_5 H30A_5 109.7 . . ?
C29_5 C30_5 H30B_5 109.7 . . ?
H30A_5 C30_5 H30B_5 108.2 . . ?
N21_5 C31_5 C25_5 116.5(16) . . ?
C29_5 C31_5 N21_5 120.4(16) . . ?
C29_5 C31_5 C25_5 123.1(18) . . ?
Ir1_5 C32_5 H32_5 113.0 . . ?
C37_5 C32_5 Ir1_5 73(2) . . ?
C37_5 C32_5 H32_5 113.0 . . ?
C37_5 C32_5 C39_5 124(3) . . ?
C39_5 C32_5 Ir1_5 115(4) . . ?
C39_5 C32_5 H32_5 113.0 . . ?
Ir1_5 C33_5 H33_5 114.5 . . ?
C34_5 C33_5 Ir1_5 110.6(12) . . ?
C34_5 C33_5 H33_5 114.5 . . ?
C36_5 C33_5 Ir1_5 73.3(9) . . ?
C36_5 C33_5 H33_5 114.5 . . ?
C36_5 C33_5 C34_5 122.4(18) . . ?
C33_5 C34_5 H34A_5 108.5 . . ?
C33_5 C34_5 H34B_5 108.5 . . ?
C33_5 C34_5 C39_5 114.9(16) . . ?
H34A_5 C34_5 H34B_5 107.5 . . ?
C39_5 C34_5 H34A_5 108.5 . . ?
C39_5 C34_5 H34B_5 108.5 . . ?
H35A_5 C35_5 H35B_5 107.3 . . ?
C36_5 C35_5 H35A_5 108.2 . . ?
C36_5 C35_5 H35B_5 108.2 . . ?
C38_5 C35_5 H35A_5 108.2 . . ?
C38_5 C35_5 H35B_5 108.2 . . ?
C38_5 C35_5 C36_5 116(2) . . ?
Ir1_5 C36_5 H36_5 114.9 . . ?
C33_5 C36_5 Ir1_5 70.8(8) . . ?
C33_5 C36_5 C35_5 122(2) . . ?
C33_5 C36_5 H36_5 114.9 . . ?
C35_5 C36_5 Ir1_5 111.2(16) . . ?
C35_5 C36_5 H36_5 114.9 . . ?
Ir1_5 C37_5 H37_5 115.3 . . ?
C32_5 C37_5 Ir1_5 71(3) . . ?
C32_5 C37_5 H37_5 115.3 . . ?
C32_5 C37_5 C38_5 122(2) . . ?
C38_5 C37_5 Ir1_5 110.0(14) . . ?
C38_5 C37_5 H37_5 115.3 . . ?
C35_5 C38_5 C37_5 114(2) . . ?
C35_5 C38_5 H38A_5 108.8 . . ?
C35_5 C38_5 H38B_5 108.8 . . ?
C37_5 C38_5 H38A_5 108.8 . . ?
C37_5 C38_5 H38B_5 108.8 . . ?
H38A_5 C38_5 H38B_5 107.7 . . ?
C32_5 C39_5 C34_5 113(3) . . ?
C32_5 C39_5 H39A_5 109.1 . . ?
C32_5 C39_5 H39B_5 109.1 . . ?
C34_5 C39_5 H39A_5 109.1 . . ?
C34_5 C39_5 H39B_5 109.1 . . ?
H39A_5 C39_5 H39B_5 107.8 . . ?

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
B1_1 C2_1 C3_1 C4_1 175.9(5) . . . . ?
B1_1 C2_1 C9_1 C7_1 -174.0(6) . . . . ?
B1_1 C10_1 C11_1 C12_1 -172.2(6) . . . . ?
B1_1 C10_1 C17_1 C15_1 172.7(7) . . . . ?
B1_1 C18_1 C19_1 C20_1 -176.5(5) . . . . ?
B1_1 C18_1 C24_1 C23_1 176.8(5) . . . . ?
B1_1 C26_1 C27_1 C28_1 -175.5(5) . . . . ?
B1_1 C26_1 C33_1 C31_1 176.0(5) . . . . ?
C2_1 B1_1 C10_1 C11_1 -36.6(8) . . . . ?
C2_1 B1_1 C10_1 C17_1 151.3(6) . . . . ?
C2_1 B1_1 C18_1 C19_1 88.8(6) . . . . ?
C2_1 B1_1 C18_1 C24_1 -85.4(6) . . . . ?
C2_1 B1_1 C26_1 C27_1 -157.4(4) . . . . ?
C2_1 B1_1 C26_1 C33_1 28.2(7) . . . . ?
C2_1 C3_1 C4_1 C5_1 175.3(5) . . . . ?
C2_1 C3_1 C4_1 C6_1 -2.1(9) . . . . ?
C3_1 C2_1 C9_1 C7_1 -0.7(9) . . . . ?
C3_1 C4_1 C5_1 F5A_1 152.3(7) . . . . ?
C3_1 C4_1 C5_1 F5C_1 34.3(10) . . . . ?
C3_1 C4_1 C5_1 F5B_1 -90.0(9) . . . . ?
C3_1 C4_1 C6_1 C7_1 -0.2(9) . . . . ?
C4_1 C6_1 C7_1 C8_1 -179.3(6) . . . . ?
C4_1 C6_1 C7_1 C9_1 1.9(9) . . . . ?
C5_1 C4_1 C6_1 C7_1 -177.5(6) . . . . ?
C6_1 C4_1 C5_1 F5A_1 -30.3(10) . . . . ?
C6_1 C4_1 C5_1 F5C_1 -148.2(7) . . . . ?
C6_1 C4_1 C5_1 F5B_1 87.4(9) . . . . ?
C6_1 C7_1 C8_1 F8E_1 -173.9(14) . . . . ?
C6_1 C7_1 C8_1 F8C_1 -51.2(12) . . . . ?
C6_1 C7_1 C8_1 F8A_1 61.5(12) . . . . ?
C6_1 C7_1 C8_1 F8D_1 -115.3(9) . . . . ?
C6_1 C7_1 C8_1 F8F_1 129.0(10) . . . . ?
C6_1 C7_1 C8_1 F8B_1 3.0(15) . . . . ?
C6_1 C7_1 C9_1 C2_1 -1.5(10) . . . . ?
C8_1 C7_1 C9_1 C2_1 179.8(6) . . . . ?
C9_1 C2_1 C3_1 C4_1 2.5(8) . . . . ?
C9_1 C7_1 C8_1 F8E_1 4.9(16) . . . . ?
C9_1 C7_1 C8_1 F8C_1 127.5(11) . . . . ?
C9_1 C7_1 C8_1 F8A_1 -119.8(11) . . . . ?
C9_1 C7_1 C8_1 F8D_1 63.4(10) . . . . ?
C9_1 C7_1 C8_1 F8F_1 -52.3(11) . . . . ?
C9_1 C7_1 C8_1 F8B_1 -178.2(13) . . . . ?
C10_1 B1_1 C2_1 C3_1 153.7(5) . . . . ?
C10_1 B1_1 C2_1 C9_1 -33.4(8) . . . . ?
C10_1 B1_1 C18_1 C19_1 -147.8(5) . . . . ?
C10_1 B1_1 C18_1 C24_1 38.0(7) . . . . ?
C10_1 B1_1 C26_1 C27_1 79.1(5) . . . . ?
C10_1 B1_1 C26_1 C33_1 -95.3(6) . . . . ?
C10_1 C11_1 C12_1 C13_1 179.8(6) . . . . ?
C10_1 C11_1 C12_1 C14_1 -1.0(10) . . . . ?
C11_1 C10_1 C17_1 C15_1 0.0(11) . . . . ?
C11_1 C12_1 C13_1 F13E_1 142.9(12) . . . . ?
C11_1 C12_1 C13_1 F13A_1 29.5(12) . . . . ?
C11_1 C12_1 C13_1 F13C_1 -90.3(14) . . . . ?
C11_1 C12_1 C13_1 F13D_1 -136.1(10) . . . . ?
C11_1 C12_1 C13_1 F13B_1 -22.1(13) . . . . ?
C11_1 C12_1 C13_1 F13F_1 105.6(11) . . . . ?
C11_1 C12_1 C14_1 C15_1 1.1(11) . . . . ?
C12_1 C14_1 C15_1 C16_1 178.8(9) . . . . ?
C12_1 C14_1 C15_1 C17_1 -0.8(12) . . . . ?
C13_1 C12_1 C14_1 C15_1 -179.6(7) . . . . ?
C14_1 C12_1 C13_1 F13E_1 -36.3(14) . . . . ?
C14_1 C12_1 C13_1 F13A_1 -149.7(11) . . . . ?
C14_1 C12_1 C13_1 F13C_1 90.5(14) . . . . ?
C14_1 C12_1 C13_1 F13D_1 44.7(12) . . . . ?
C14_1 C12_1 C13_1 F13B_1 158.7(12) . . . . ?
C14_1 C12_1 C13_1 F13F_1 -73.6(12) . . . . ?
C14_1 C15_1 C16_1 F16A_1 -143.2(9) . . . . ?
C14_1 C15_1 C16_1 F16B_1 105.1(9) . . . . ?
C14_1 C15_1 C16_1 F16C_1 -10.1(17) . . . . ?
C14_1 C15_1 C17_1 C10_1 0.2(13) . . . . ?
C16_1 C15_1 C17_1 C10_1 -179.4(9) . . . . ?
C17_1 C10_1 C11_1 C12_1 0.4(9) . . . . ?
C17_1 C15_1 C16_1 F16A_1 36.4(14) . . . . ?
C17_1 C15_1 C16_1 F16B_1 -75.3(11) . . . . ?
C17_1 C15_1 C16_1 F16C_1 169.5(11) . . . . ?
C18_1 B1_1 C2_1 C3_1 -84.8(6) . . . . ?
C18_1 B1_1 C2_1 C9_1 88.2(6) . . . . ?
C18_1 B1_1 C10_1 C11_1 -154.3(5) . . . . ?
C18_1 B1_1 C10_1 C17_1 33.6(8) . . . . ?
C18_1 B1_1 C26_1 C27_1 -40.2(6) . . . . ?
C18_1 B1_1 C26_1 C33_1 145.3(5) . . . . ?
C18_1 C19_1 C20_1 C21_1 -179.8(5) . . . . ?
C18_1 C19_1 C20_1 C22_1 0.5(8) . . . . ?
C19_1 C18_1 C24_1 C23_1 2.3(7) . . . . ?
C19_1 C20_1 C21_1 F21D_1 157.2(9) . . . . ?
C19_1 C20_1 C21_1 F21B_1 -60.9(11) . . . . ?
C19_1 C20_1 C21_1 F21F_1 52.2(9) . . . . ?
C19_1 C20_1 C21_1 F21A_1 -32.1(9) . . . . ?
C19_1 C20_1 C21_1 F21C_1 -141.5(7) . . . . ?
C19_1 C20_1 C21_1 F21E_1 85.6(11) . . . . ?
C19_1 C20_1 C22_1 C23_1 0.7(8) . . . . ?
C20_1 C22_1 C23_1 C24_1 -0.3(8) . . . . ?
C20_1 C22_1 C23_1 C25_1 -179.4(5) . . . . ?
C21_1 C20_1 C22_1 C23_1 -179.0(5) . . . . ?
C22_1 C20_1 C21_1 F21D_1 -23.2(10) . . . . ?
C22_1 C20_1 C21_1 F21B_1 118.7(10) . . . . ?
C22_1 C20_1 C21_1 F21F_1 -128.1(8) . . . . ?
C22_1 C20_1 C21_1 F21A_1 147.5(8) . . . . ?
C22_1 C20_1 C21_1 F21C_1 38.2(8) . . . . ?
C22_1 C20_1 C21_1 F21E_1 -94.8(10) . . . . ?
C22_1 C23_1 C24_1 C18_1 -1.3(8) . . . . ?
C22_1 C23_1 C25_1 F25A_1 -115.1(8) . . . . ?
C22_1 C23_1 C25_1 F25C_1 19.4(11) . . . . ?
C22_1 C23_1 C25_1 F25E_1 134.2(6) . . . . ?
C22_1 C23_1 C25_1 F25F_1 -177.4(16) . . . . ?
C22_1 C23_1 C25_1 F25B_1 -58.0(9) . . . . ?
C22_1 C23_1 C25_1 F25D_1 40.2(12) . . . . ?
C24_1 C18_1 C19_1 C20_1 -2.0(7) . . . . ?
C24_1 C23_1 C25_1 F25A_1 65.8(9) . . . . ?
C24_1 C23_1 C25_1 F25C_1 -159.7(9) . . . . ?
C24_1 C23_1 C25_1 F25E_1 -44.8(7) . . . . ?
C24_1 C23_1 C25_1 F25F_1 3.5(17) . . . . ?
C24_1 C23_1 C25_1 F25B_1 122.9(8) . . . . ?
C24_1 C23_1 C25_1 F25D_1 -138.9(10) . . . . ?
C25_1 C23_1 C24_1 C18_1 177.8(5) . . . . ?
C26_1 B1_1 C2_1 C3_1 36.5(7) . . . . ?
C26_1 B1_1 C2_1 C9_1 -150.6(5) . . . . ?
C26_1 B1_1 C10_1 C11_1 86.1(6) . . . . ?
C26_1 B1_1 C10_1 C17_1 -86.0(7) . . . . ?
C26_1 B1_1 C18_1 C19_1 -33.3(6) . . . . ?
C26_1 B1_1 C18_1 C24_1 152.5(5) . . . . ?
C26_1 C27_1 C28_1 C29_1 179.1(6) . . . . ?
C26_1 C27_1 C28_1 C30_1 0.1(9) . . . . ?
C27_1 C26_1 C33_1 C31_1 1.2(8) . . . . ?
C27_1 C28_1 C29_1 F29B_1 -82.6(8) . . . . ?
C27_1 C28_1 C29_1 F29A_1 158.3(7) . . . . ?
C27_1 C28_1 C29_1 F29C_1 36.3(11) . . . . ?
C27_1 C28_1 C30_1 C31_1 -0.3(10) . . . . ?
C28_1 C30_1 C31_1 C32_1 -175.0(6) . . . . ?
C28_1 C30_1 C31_1 C33_1 0.9(10) . . . . ?
C29_1 C28_1 C30_1 C31_1 -179.2(7) . . . . ?
C30_1 C28_1 C29_1 F29B_1 96.4(9) . . . . ?
C30_1 C28_1 C29_1 F29A_1 -22.7(11) . . . . ?
C30_1 C28_1 C29_1 F29C_1 -144.7(8) . . . . ?
C30_1 C31_1 C32_1 F32A_1 -157.9(8) . . . . ?
C30_1 C31_1 C32_1 F32C_1 -32.0(12) . . . . ?
C30_1 C31_1 C32_1 F32B_1 87.5(10) . . . . ?
C30_1 C31_1 C33_1 C26_1 -1.5(10) . . . . ?
C32_1 C31_1 C33_1 C26_1 174.4(6) . . . . ?
C33_1 C26_1 C27_1 C28_1 -0.6(8) . . . . ?
C33_1 C31_1 C32_1 F32A_1 26.1(10) . . . . ?
C33_1 C31_1 C32_1 F32C_1 152.1(9) . . . . ?
C33_1 C31_1 C32_1 F32B_1 -88.5(10) . . . . ?
B1_2 C2_2 C3_2 C4_2 -174.3(5) . . . . ?
B1_2 C2_2 C9_2 C7_2 174.0(5) . . . . ?
B1_2 C10_2 C11_2 C12_2 173.5(4) . . . . ?
B1_2 C10_2 C17_2 C15_2 -173.5(5) . . . . ?
B1_2 C18_2 C19_2 C20_2 174.1(5) . . . . ?
B1_2 C18_2 C24_2 C23_2 -173.7(5) . . . . ?
B1_2 C26_2 C27_2 C28_2 176.3(5) . . . . ?
B1_2 C26_2 C33_2 C31_2 -176.4(5) . . . . ?
C2_2 B1_2 C10_2 C11_2 45.3(6) . . . . ?
C2_2 B1_2 C10_2 C17_2 -142.5(5) . . . . ?
C2_2 B1_2 C18_2 C19_2 -91.9(5) . . . . ?
C2_2 B1_2 C18_2 C24_2 80.4(5) . . . . ?
C2_2 B1_2 C26_2 C27_2 157.7(4) . . . . ?
C2_2 B1_2 C26_2 C33_2 -26.9(6) . . . . ?
C2_2 C3_2 C4_2 C5_2 -179.5(5) . . . . ?
C2_2 C3_2 C4_2 C6_2 0.4(9) . . . . ?
C3_2 C2_2 C9_2 C7_2 0.4(8) . . . . ?
C3_2 C4_2 C5_2 F5B_2 66.7(7) . . . . ?
C3_2 C4_2 C5_2 F5C_2 -51.5(9) . . . . ?
C3_2 C4_2 C5_2 F5A_2 -174.0(6) . . . . ?
C3_2 C4_2 C6_2 C7_2 -0.1(9) . . . . ?
C4_2 C6_2 C7_2 C8_2 179.7(7) . . . . ?
C4_2 C6_2 C7_2 C9_2 0.0(10) . . . . ?
C5_2 C4_2 C6_2 C7_2 179.9(6) . . . . ?
C6_2 C4_2 C5_2 F5B_2 -113.3(7) . . . . ?
C6_2 C4_2 C5_2 F5C_2 128.5(7) . . . . ?
C6_2 C4_2 C5_2 F5A_2 6.1(9) . . . . ?
C6_2 C7_2 C8_2 F8A_2 -130.1(10) . . . . ?
C6_2 C7_2 C8_2 F8C_2 119.9(12) . . . . ?
C6_2 C7_2 C8_2 F8E_2 -10.1(17) . . . . ?
C6_2 C7_2 C8_2 F8B_2 169.5(13) . . . . ?
C6_2 C7_2 C8_2 F8F_2 -57.6(12) . . . . ?
C6_2 C7_2 C8_2 F8D_2 52.5(12) . . . . ?
C6_2 C7_2 C9_2 C2_2 -0.1(10) . . . . ?
C8_2 C7_2 C9_2 C2_2 -179.8(6) . . . . ?
C9_2 C2_2 C3_2 C4_2 -0.6(7) . . . . ?
C9_2 C7_2 C8_2 F8A_2 49.6(12) . . . . ?
C9_2 C7_2 C8_2 F8C_2 -60.4(13) . . . . ?
C9_2 C7_2 C8_2 F8E_2 169.6(14) . . . . ?
C9_2 C7_2 C8_2 F8B_2 -10.8(16) . . . . ?
C9_2 C7_2 C8_2 F8F_2 122.1(11) . . . . ?
C9_2 C7_2 C8_2 F8D_2 -127.8(9) . . . . ?
C10_2 B1_2 C2_2 C3_2 -159.3(4) . . . . ?
C10_2 B1_2 C2_2 C9_2 27.6(6) . . . . ?
C10_2 B1_2 C18_2 C19_2 145.9(5) . . . . ?
C10_2 B1_2 C18_2 C24_2 -41.8(7) . . . . ?
C10_2 B1_2 C26_2 C27_2 -81.1(5) . . . . ?
C10_2 B1_2 C26_2 C33_2 94.3(5) . . . . ?
C10_2 C11_2 C12_2 C13_2 179.4(6) . . . . ?
C10_2 C11_2 C12_2 C14_2 0.8(8) . . . . ?
C11_2 C10_2 C17_2 C15_2 -1.2(7) . . . . ?
C11_2 C12_2 C13_2 F13A_2 163.4(7) . . . . ?
C11_2 C12_2 C13_2 F13B_2 -78.2(9) . . . . ?
C11_2 C12_2 C13_2 F13C_2 44.6(10) . . . . ?
C11_2 C12_2 C14_2 C15_2 -1.8(8) . . . . ?
C12_2 C14_2 C15_2 C16_2 -176.0(6) . . . . ?
C12_2 C14_2 C15_2 C17_2 1.3(8) . . . . ?
C13_2 C12_2 C14_2 C15_2 179.6(6) . . . . ?
C14_2 C12_2 C13_2 F13A_2 -18.0(11) . . . . ?
C14_2 C12_2 C13_2 F13B_2 100.5(8) . . . . ?
C14_2 C12_2 C13_2 F13C_2 -136.8(7) . . . . ?
C14_2 C15_2 C16_2 F16A_2 95.1(9) . . . . ?
C14_2 C15_2 C16_2 F16B_2 -26.6(11) . . . . ?
C14_2 C15_2 C16_2 F16C_2 -146.5(6) . . . . ?
C14_2 C15_2 C17_2 C10_2 0.2(8) . . . . ?
C16_2 C15_2 C17_2 C10_2 177.6(6) . . . . ?
C17_2 C10_2 C11_2 C12_2 0.7(7) . . . . ?
C17_2 C15_2 C16_2 F16A_2 -82.3(9) . . . . ?
C17_2 C15_2 C16_2 F16B_2 156.0(8) . . . . ?
C17_2 C15_2 C16_2 F16C_2 36.1(10) . . . . ?
C18_2 B1_2 C2_2 C3_2 76.6(5) . . . . ?
C18_2 B1_2 C2_2 C9_2 -96.6(5) . . . . ?
C18_2 B1_2 C10_2 C11_2 162.9(4) . . . . ?
C18_2 B1_2 C10_2 C17_2 -25.0(7) . . . . ?
C18_2 B1_2 C26_2 C27_2 41.8(6) . . . . ?
C18_2 B1_2 C26_2 C33_2 -142.8(5) . . . . ?
C18_2 C19_2 C20_2 C21_2 -178.4(5) . . . . ?
C18_2 C19_2 C20_2 C22_2 -1.5(8) . . . . ?
C19_2 C18_2 C24_2 C23_2 -1.0(8) . . . . ?
C19_2 C20_2 C21_2 F21B_2 60.1(8) . . . . ?
C19_2 C20_2 C21_2 F21A_2 -178.3(5) . . . . ?
C19_2 C20_2 C21_2 F21C_2 -58.5(8) . . . . ?
C19_2 C20_2 C22_2 C23_2 1.6(8) . . . . ?
C20_2 C22_2 C23_2 C24_2 -1.6(9) . . . . ?
C20_2 C22_2 C23_2 C25_2 -177.4(6) . . . . ?
C21_2 C20_2 C22_2 C23_2 178.4(6) . . . . ?
C22_2 C20_2 C21_2 F21B_2 -116.8(7) . . . . ?
C22_2 C20_2 C21_2 F21A_2 4.8(9) . . . . ?
C22_2 C20_2 C21_2 F21C_2 124.6(7) . . . . ?
C22_2 C23_2 C24_2 C18_2 1.3(8) . . . . ?
C22_2 C23_2 C25_2 F25A_2 56.5(10) . . . . ?
C22_2 C23_2 C25_2 F25B_2 -55.7(10) . . . . ?
C22_2 C23_2 C25_2 F25C_2 179.7(7) . . . . ?
C24_2 C18_2 C19_2 C20_2 1.1(8) . . . . ?
C24_2 C23_2 C25_2 F25A_2 -119.5(8) . . . . ?
C24_2 C23_2 C25_2 F25B_2 128.3(8) . . . . ?
C24_2 C23_2 C25_2 F25C_2 3.8(10) . . . . ?
C25_2 C23_2 C24_2 C18_2 177.2(5) . . . . ?
C26_2 B1_2 C2_2 C3_2 -43.3(6) . . . . ?
C26_2 B1_2 C2_2 C9_2 143.6(5) . . . . ?
C26_2 B1_2 C10_2 C11_2 -77.2(5) . . . . ?
C26_2 B1_2 C10_2 C17_2 94.9(5) . . . . ?
C26_2 B1_2 C18_2 C19_2 30.3(6) . . . . ?
C26_2 B1_2 C18_2 C24_2 -157.3(5) . . . . ?
C26_2 C27_2 C28_2 C29_2 178.8(6) . . . . ?
C26_2 C27_2 C28_2 C30_2 0.3(9) . . . . ?
C27_2 C26_2 C33_2 C31_2 -0.8(8) . . . . ?
C27_2 C28_2 C29_2 F29C_2 133.2(8) . . . . ?
C27_2 C28_2 C29_2 F29E_2 26.4(14) . . . . ?
C27_2 C28_2 C29_2 F29A_2 -117.3(11) . . . . ?
C27_2 C28_2 C29_2 F29B_2 -138.8(10) . . . . ?
C27_2 C28_2 C29_2 F29D_2 92.3(15) . . . . ?
C27_2 C28_2 C29_2 F29F_2 -28.3(11) . . . . ?
C27_2 C28_2 C30_2 C31_2 -1.0(11) . . . . ?
C28_2 C30_2 C31_2 C32_2 -176.1(7) . . . . ?
C28_2 C30_2 C31_2 C33_2 0.8(12) . . . . ?
C29_2 C28_2 C30_2 C31_2 -179.5(7) . . . . ?
C30_2 C28_2 C29_2 F29C_2 -48.3(10) . . . . ?
C30_2 C28_2 C29_2 F29E_2 -155.1(12) . . . . ?
C30_2 C28_2 C29_2 F29A_2 61.2(13) . . . . ?
C30_2 C28_2 C29_2 F29B_2 39.7(12) . . . . ?
C30_2 C28_2 C29_2 F29D_2 -89.2(15) . . . . ?
C30_2 C28_2 C29_2 F29F_2 150.2(9) . . . . ?
C30_2 C31_2 C32_2 F32A_2 -145.1(11) . . . . ?
C30_2 C31_2 C32_2 F32C_2 108.2(10) . . . . ?
C30_2 C31_2 C32_2 F32E_2 -13.9(17) . . . . ?
C30_2 C31_2 C32_2 F32B_2 -171.4(15) . . . . ?
C30_2 C31_2 C32_2 F32D_2 46.1(17) . . . . ?
C30_2 C31_2 C32_2 F32F_2 -56.7(13) . . . . ?
C30_2 C31_2 C33_2 C26_2 0.1(10) . . . . ?
C32_2 C31_2 C33_2 C26_2 177.1(7) . . . . ?
C33_2 C26_2 C27_2 C28_2 0.6(7) . . . . ?
C33_2 C31_2 C32_2 F32A_2 37.8(13) . . . . ?
C33_2 C31_2 C32_2 F32C_2 -68.8(11) . . . . ?
C33_2 C31_2 C32_2 F32E_2 169.0(13) . . . . ?
C33_2 C31_2 C32_2 F32B_2 11.5(18) . . . . ?
C33_2 C31_2 C32_2 F32D_2 -131.0(15) . . . . ?
C33_2 C31_2 C32_2 F32F_2 126.2(11) . . . . ?
Ir1_3 P2_3 C3_3 C4_3 80.5(4) . . . . ?
Ir1_3 P2_3 C3_3 C8_3 -152.1(4) . . . . ?
Ir1_3 P2_3 C9_3 C10_3 -61.6(4) . . . . ?
Ir1_3 P2_3 C9_3 C14_3 168.3(4) . . . . ?
Ir1_3 P2_3 C15_3 C16_3 -68.0(5) . . . . ?
Ir1_3 P2_3 C15_3 C20_3 59.2(5) . . . . ?
Ir1_3 N21_3 C22_3 C23_3 176.4(5) . . . . ?
Ir1_3 N21_3 C31_3 C25_3 -178.3(4) . . . . ?
Ir1_3 N21_3 C31_3 C29_3 2.2(6) . . . . ?
Ir1_3 C32_3 C33_3 C34_3 -104.1(5) . . . . ?
Ir1_3 C32_3 C39_3 C38_3 -14.1(7) . . . . ?
Ir1_3 C33_3 C34_3 C35_3 -32.8(7) . . . . ?
Ir1_3 C36_3 C37_3 C38_3 -103.2(6) . . . . ?
Ir1_3 C37_3 C38_3 C39_3 -39.0(7) . . . . ?
P2_3 C3_3 C4_3 C5_3 -166.6(4) . . . . ?
P2_3 C3_3 C8_3 C7_3 170.6(5) . . . . ?
P2_3 C9_3 C10_3 C11_3 167.0(5) . . . . ?
P2_3 C9_3 C14_3 C13_3 -169.5(6) . . . . ?
P2_3 C15_3 C16_3 C17_3 -175.5(6) . . . . ?
P2_3 C15_3 C20_3 C19_3 171.2(5) . . . . ?
C3_3 P2_3 C9_3 C10_3 68.7(5) . . . . ?
C3_3 P2_3 C9_3 C14_3 -61.5(6) . . . . ?
C3_3 P2_3 C15_3 C16_3 168.9(5) . . . . ?
C3_3 P2_3 C15_3 C20_3 -63.8(5) . . . . ?
C3_3 C4_3 C5_3 C6_3 -59.0(7) . . . . ?
C4_3 C3_3 C8_3 C7_3 -59.5(7) . . . . ?
C4_3 C5_3 C6_3 C7_3 54.7(8) . . . . ?
C5_3 C6_3 C7_3 C8_3 -54.7(8) . . . . ?
C6_3 C7_3 C8_3 C3_3 57.2(8) . . . . ?
C8_3 C3_3 C4_3 C5_3 61.5(6) . . . . ?
C9_3 P2_3 C3_3 C4_3 -49.8(5) . . . . ?
C9_3 P2_3 C3_3 C8_3 77.6(5) . . . . ?
C9_3 P2_3 C15_3 C16_3 55.4(5) . . . . ?
C9_3 P2_3 C15_3 C20_3 -177.4(4) . . . . ?
C9_3 C10_3 C11_3 C12_3 57.8(9) . . . . ?
C10_3 C9_3 C14_3 C13_3 57.2(8) . . . . ?
C10_3 C11_3 C12_3 C13_3 -54.5(10) . . . . ?
C11_3 C12_3 C13_3 C14_3 54.0(10) . . . . ?
C12_3 C13_3 C14_3 C9_3 -55.8(9) . . . . ?
C14_3 C9_3 C10_3 C11_3 -59.0(7) . . . . ?
C15_3 P2_3 C3_3 C4_3 -158.8(4) . . . . ?
C15_3 P2_3 C3_3 C8_3 -31.4(5) . . . . ?
C15_3 P2_3 C9_3 C10_3 177.4(4) . . . . ?
C15_3 P2_3 C9_3 C14_3 47.2(5) . . . . ?
C15_3 C16_3 C17_3 C18_3 -56.6(9) . . . . ?
C16_3 C15_3 C20_3 C19_3 -59.1(7) . . . . ?
C16_3 C17_3 C18_3 C19_3 58.4(9) . . . . ?
C17_3 C18_3 C19_3 C20_3 -59.0(10) . . . . ?
C18_3 C19_3 C20_3 C15_3 60.2(10) . . . . ?
C20_3 C15_3 C16_3 C17_3 55.6(8) . . . . ?
N21_3 C22_3 C23_3 C24_3 3.2(11) . . . . ?
C22_3 N21_3 C31_3 C25_3 1.5(8) . . . . ?
C22_3 N21_3 C31_3 C29_3 -178.0(5) . . . . ?
C22_3 C23_3 C24_3 C25_3 -1.1(11) . . . . ?
C23_3 C24_3 C25_3 C26_3 -179.2(7) . . . . ?
C23_3 C24_3 C25_3 C31_3 -0.6(10) . . . . ?
C24_3 C25_3 C26_3 C27_3 179.0(7) . . . . ?
C24_3 C25_3 C31_3 N21_3 0.4(8) . . . . ?
C24_3 C25_3 C31_3 C29_3 179.9(6) . . . . ?
C25_3 C26_3 C27_3 C28_3 -0.3(12) . . . . ?
C26_3 C25_3 C31_3 N21_3 179.1(6) . . . . ?
C26_3 C25_3 C31_3 C29_3 -1.4(9) . . . . ?
C26_3 C27_3 C28_3 C29_3 1.2(11) . . . . ?
C27_3 C28_3 C29_3 C30_3 178.7(6) . . . . ?
C27_3 C28_3 C29_3 C31_3 -2.2(9) . . . . ?
C28_3 C29_3 C30_3 Ir1_3 175.3(5) . . . . ?
C28_3 C29_3 C31_3 N21_3 -178.2(5) . . . . ?
C28_3 C29_3 C31_3 C25_3 2.4(9) . . . . ?
C30_3 C29_3 C31_3 N21_3 1.0(8) . . . . ?
C30_3 C29_3 C31_3 C25_3 -178.5(5) . . . . ?
C31_3 N21_3 C22_3 C23_3 -3.4(9) . . . . ?
C31_3 C25_3 C26_3 C27_3 0.4(11) . . . . ?
C31_3 C29_3 C30_3 Ir1_3 -3.8(6) . . . . ?
C32_3 C33_3 C34_3 C35_3 49.3(8) . . . . ?
C33_3 C32_3 C39_3 C38_3 -97.1(7) . . . . ?
C33_3 C34_3 C35_3 C36_3 25.9(8) . . . . ?
C34_3 C35_3 C36_3 Ir1_3 -6.0(7) . . . . ?
C34_3 C35_3 C36_3 C37_3 -89.7(8) . . . . ?
C35_3 C36_3 C37_3 Ir1_3 106.3(6) . . . . ?
C35_3 C36_3 C37_3 C38_3 3.1(9) . . . . ?
C36_3 C37_3 C38_3 C39_3 43.8(9) . . . . ?
C37_3 C38_3 C39_3 C32_3 35.1(8) . . . . ?
C39_3 C32_3 C33_3 Ir1_3 107.7(5) . . . . ?
C39_3 C32_3 C33_3 C34_3 3.6(8) . . . . ?
Ir1_4 P2_4 C3_4 C4_4 -82.4(5) . . . . ?
Ir1_4 P2_4 C3_4 C8_4 150.2(6) . . . . ?
Ir1_4 P2_4 C9_4 C10_4 -57.2(5) . . . . ?
Ir1_4 P2_4 C9_4 C14_4 69.2(9) . . . . ?
Ir1_4 P2_4 C15_4 C16_4 -170.9(5) . . . . ?
Ir1_4 P2_4 C15_4 C20_4 58.7(7) . . . . ?
Ir1_4 N21_4 C22_4 C23_4 -178.1(8) . . . . ?
Ir1_4 N21_4 C31_4 C25_4 179.1(5) . . . . ?
Ir1_4 N21_4 C31_4 C29_4 -1.7(8) . . . . ?
Ir1_4 C32_4 C37_4 C38_4 103.6(8) . . . . ?
Ir1_4 C32_4 C39_4 C34_4 9.1(14) . . . . ?
Ir1_4 C33_4 C34_4 C39_4 37.7(12) . . . . ?
Ir1_4 C33_4 C36_4 C35_4 -105.4(7) . . . . ?
Ir1_4 C37_4 C38_4 C35_4 34.7(14) . . . . ?
P2_4 C3_4 C4_4 C5_4 168.8(5) . . . . ?
P2_4 C3_4 C8_4 C7_4 -173.8(7) . . . . ?
P2_4 C9_4 C10_4 C11_4 -174.3(7) . . . . ?
P2_4 C9_4 C14_4 C13_4 176.1(9) . . . . ?
P2_4 C15_4 C16_4 C17_4 166.6(6) . . . . ?
P2_4 C15_4 C20_4 C19_4 -162.9(7) . . . . ?
C3_4 P2_4 C9_4 C10_4 66.2(5) . . . . ?
C3_4 P2_4 C9_4 C14_4 -167.4(9) . . . . ?
C3_4 P2_4 C15_4 C16_4 59.9(7) . . . . ?
C3_4 P2_4 C15_4 C20_4 -70.4(7) . . . . ?
C3_4 C4_4 C5_4 C6_4 60.0(9) . . . . ?
C4_4 C3_4 C8_4 C7_4 55.9(10) . . . . ?
C4_4 C5_4 C6_4 C7_4 -56.4(11) . . . . ?
C5_4 C6_4 C7_4 C8_4 55.0(12) . . . . ?
C6_4 C7_4 C8_4 C3_4 -55.7(11) . . . . ?
C8_4 C3_4 C4_4 C5_4 -58.8(8) . . . . ?
C9_4 P2_4 C3_4 C4_4 155.6(5) . . . . ?
C9_4 P2_4 C3_4 C8_4 28.2(7) . . . . ?
C9_4 P2_4 C15_4 C16_4 -49.5(7) . . . . ?
C9_4 P2_4 C15_4 C20_4 -179.8(6) . . . . ?
C9_4 C10_4 C11_4 C12_4 -59.7(11) . . . . ?
C10_4 C9_4 C14_4 C13_4 -56.0(14) . . . . ?
C10_4 C11_4 C12_4 C13_4 59.5(12) . . . . ?
C11_4 C12_4 C13_4 C14_4 -57.8(10) . . . . ?
C12_4 C13_4 C14_4 C9_4 56.6(13) . . . . ?
C14_4 C9_4 C10_4 C11_4 57.7(11) . . . . ?
C15_4 P2_4 C3_4 C4_4 47.5(6) . . . . ?
C15_4 P2_4 C3_4 C8_4 -80.0(7) . . . . ?
C15_4 P2_4 C9_4 C10_4 179.1(5) . . . . ?
C15_4 P2_4 C9_4 C14_4 -54.5(9) . . . . ?
C15_4 C16_4 C17_4 C18_4 55.8(11) . . . . ?
C16_4 C15_4 C20_4 C19_4 63.4(10) . . . . ?
C16_4 C17_4 C18_4 C19_4 -54.0(16) . . . . ?
C17_4 C18_4 C19_4 C20_4 56.2(16) . . . . ?
C18_4 C19_4 C20_4 C15_4 -60.9(12) . . . . ?
C20_4 C15_4 C16_4 C17_4 -60.3(9) . . . . ?
N21_4 C22_4 C23_4 C24_4 1.2(18) . . . . ?
C22_4 N21_4 C31_4 C25_4 1.3(10) . . . . ?
C22_4 N21_4 C31_4 C29_4 -179.4(7) . . . . ?
C22_4 C23_4 C24_4 C25_4 -2.3(19) . . . . ?
C23_4 C24_4 C25_4 C26_4 -176.5(11) . . . . ?
C23_4 C24_4 C25_4 C31_4 2.8(16) . . . . ?
C24_4 C25_4 C26_4 C27_4 -177.2(10) . . . . ?
C24_4 C25_4 C31_4 N21_4 -2.4(12) . . . . ?
C24_4 C25_4 C31_4 C29_4 178.4(8) . . . . ?
C25_4 C26_4 C27_4 C28_4 -3.6(15) . . . . ?
C26_4 C25_4 C31_4 N21_4 176.9(7) . . . . ?
C26_4 C25_4 C31_4 C29_4 -2.3(11) . . . . ?
C26_4 C27_4 C28_4 C29_4 2.2(15) . . . . ?
C27_4 C28_4 C29_4 C30_4 178.7(9) . . . . ?
C27_4 C28_4 C29_4 C31_4 -0.8(12) . . . . ?
C28_4 C29_4 C30_4 Ir1_4 179.1(6) . . . . ?
C28_4 C29_4 C31_4 N21_4 -178.3(6) . . . . ?
C28_4 C29_4 C31_4 C25_4 0.9(10) . . . . ?
C30_4 C29_4 C31_4 N21_4 2.2(10) . . . . ?
C30_4 C29_4 C31_4 C25_4 -178.6(7) . . . . ?
C31_4 N21_4 C22_4 C23_4 -0.8(13) . . . . ?
C31_4 C25_4 C26_4 C27_4 3.5(13) . . . . ?
C31_4 C29_4 C30_4 Ir1_4 -1.5(9) . . . . ?
C32_4 C37_4 C38_4 C35_4 -46.5(15) . . . . ?
C33_4 C34_4 C39_4 C32_4 -31.2(16) . . . . ?
C34_4 C33_4 C36_4 Ir1_4 103.2(8) . . . . ?
C34_4 C33_4 C36_4 C35_4 -2.2(13) . . . . ?
C36_4 C33_4 C34_4 C39_4 -45.7(13) . . . . ?
C36_4 C35_4 C38_4 C37_4 -32.5(17) . . . . ?
C37_4 C32_4 C39_4 C34_4 91.6(14) . . . . ?
C38_4 C35_4 C36_4 Ir1_4 13.4(14) . . . . ?
C38_4 C35_4 C36_4 C33_4 94.2(13) . . . . ?
C39_4 C32_4 C37_4 Ir1_4 -104.3(8) . . . . ?
C39_4 C32_4 C37_4 C38_4 -0.8(13) . . . . ?
Ir1_5 P2_5 C3_5 C4_5 -82.7(13) . . . . ?
Ir1_5 P2_5 C3_5 C8_5 151.3(14) . . . . ?
Ir1_5 P2_5 C9_5 C10_5 -63.1(16) . . . . ?
Ir1_5 P2_5 C9_5 C14_5 68.7(16) . . . . ?
Ir1_5 N21_5 C22_5 C23_5 -176.6(15) . . . . ?
Ir1_5 N21_5 C31_5 C25_5 175.3(11) . . . . ?
Ir1_5 N21_5 C31_5 C29_5 -1.9(12) . . . . ?
Ir1_5 C32_5 C37_5 C38_5 102(3) . . . . ?
Ir1_5 C32_5 C39_5 C34_5 9(3) . . . . ?
Ir1_5 C33_5 C34_5 C39_5 32.8(19) . . . . ?
Ir1_5 C33_5 C36_5 C35_5 -103.5(19) . . . . ?
Ir1_5 C37_5 C38_5 C35_5 34(2) . . . . ?
P2_5 C3_5 C4_5 C5_5 164.2(13) . . . . ?
P2_5 C3_5 C8_5 C7_5 -168.2(17) . . . . ?
P2_5 C9_5 C10_5 C11_5 -166.1(15) . . . . ?
P2_5 C9_5 C14_5 C13_5 166.7(16) . . . . ?
P2_5 C15_5 C16_5 C17_5 164.7(17) . . . . ?
P2_5 C15_5 C20_5 C19_5 -166.9(14) . . . . ?
C3_5 P2_5 C9_5 C10_5 60.0(17) . . . . ?
C3_5 P2_5 C9_5 C14_5 -168.2(15) . . . . ?
C3_5 C4_5 C5_5 C6_5 61(2) . . . . ?
C4_5 C3_5 C8_5 C7_5 61(2) . . . . ?
C4_5 C5_5 C6_5 C7_5 -55(3) . . . . ?
C5_5 C6_5 C7_5 C8_5 52(3) . . . . ?
C6_5 C7_5 C8_5 C3_5 -54(3) . . . . ?
C8_5 C3_5 C4_5 C5_5 -64(2) . . . . ?
C9_5 P2_5 C3_5 C4_5 156.9(13) . . . . ?
C9_5 P2_5 C3_5 C8_5 30.9(17) . . . . ?
C9_5 C10_5 C11_5 C12_5 -56(2) . . . . ?
C10_5 C9_5 C14_5 C13_5 -57(2) . . . . ?
C10_5 C11_5 C12_5 C13_5 54(3) . . . . ?
C11_5 C12_5 C13_5 C14_5 -55(3) . . . . ?
C12_5 C13_5 C14_5 C9_5 57(2) . . . . ?
C14_5 C9_5 C10_5 C11_5 57(2) . . . . ?
C15_5 P2_5 C3_5 C4_5 46.1(15) . . . . ?
C15_5 P2_5 C3_5 C8_5 -79.9(17) . . . . ?
C15_5 P2_5 C9_5 C10_5 173.6(16) . . . . ?
C15_5 P2_5 C9_5 C14_5 -54.6(18) . . . . ?
C15_5 C16_5 C17_5 C18_5 57(3) . . . . ?
C16_5 C15_5 C20_5 C19_5 61(2) . . . . ?
C16_5 C17_5 C18_5 C19_5 -55(4) . . . . ?
C17_5 C18_5 C19_5 C20_5 56(4) . . . . ?
C18_5 C19_5 C20_5 C15_5 -58(3) . . . . ?
C20_5 C15_5 C16_5 C17_5 -63(3) . . . . ?
N21_5 C22_5 C23_5 C24_5 0(3) . . . . ?
C22_5 N21_5 C31_5 C25_5 -2.4(13) . . . . ?
C22_5 N21_5 C31_5 C29_5 -179.6(13) . . . . ?
C22_5 C23_5 C24_5 C25_5 1(3) . . . . ?
C23_5 C24_5 C25_5 C26_5 -179(2) . . . . ?
C23_5 C24_5 C25_5 C31_5 -3(3) . . . . ?
C24_5 C25_5 C26_5 C27_5 179.3(19) . . . . ?
C24_5 C25_5 C31_5 N21_5 4(2) . . . . ?
C24_5 C25_5 C31_5 C29_5 -179.2(16) . . . . ?
C25_5 C26_5 C27_5 C28_5 -3(3) . . . . ?
C26_5 C25_5 C31_5 N21_5 179.9(13) . . . . ?
C26_5 C25_5 C31_5 C29_5 -3(2) . . . . ?
C26_5 C27_5 C28_5 C29_5 3(3) . . . . ?
C27_5 C28_5 C29_5 C30_5 178.9(19) . . . . ?
C27_5 C28_5 C29_5 C31_5 -2(3) . . . . ?
C28_5 C29_5 C30_5 Ir1_5 -177.0(15) . . . . ?
C28_5 C29_5 C31_5 N21_5 179.8(13) . . . . ?
C28_5 C29_5 C31_5 C25_5 3(2) . . . . ?
C30_5 C29_5 C31_5 N21_5 -2(2) . . . . ?
C30_5 C29_5 C31_5 C25_5 -178.5(17) . . . . ?
C31_5 N21_5 C22_5 C23_5 0.6(16) . . . . ?
C31_5 C25_5 C26_5 C27_5 3(3) . . . . ?
C31_5 C29_5 C30_5 Ir1_5 4(2) . . . . ?
C32_5 C37_5 C38_5 C35_5 -46(4) . . . . ?
C33_5 C34_5 C39_5 C32_5 -28(3) . . . . ?
C34_5 C33_5 C36_5 Ir1_5 104.2(16) . . . . ?
C34_5 C33_5 C36_5 C35_5 1(3) . . . . ?
C36_5 C33_5 C34_5 C39_5 -50(2) . . . . ?
C36_5 C35_5 C38_5 C37_5 -31(3) . . . . ?
C37_5 C32_5 C39_5 C34_5 94(6) . . . . ?
C38_5 C35_5 C36_5 Ir1_5 12(3) . . . . ?
C38_5 C35_5 C36_5 C33_5 92(3) . . . . ?
C39_5 C32_5 C37_5 Ir1_5 -109(6) . . . . ?
C39_5 C32_5 C37_5 C38_5 -7(8) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 1 0 0.1010 0.0000 1.0000 0.0001 -0.0168 -0.0241 -0.0263
1 0 2 0.1871 1.0000 -0.0001 1.9998 -0.0121 -0.0295 0.0691
-1 0 -2 0.2662 -1.0000 0.0001 -1.9998 0.0121 0.0295 -0.0691
0 -1 0 0.1505 -0.0000 -1.0000 -0.0001 0.0168 0.0241 0.0263
0 0 1 0.1259 -0.0000 -0.0000 1.0000 0.0131 -0.0166 0.0155
0 0 -1 0.1049 0.0000 0.0000 -1.0000 -0.0131 0.0166 -0.0155
1 0 -2 0.0860 1.0000 0.0000 -2.0000 -0.0645 0.0370 0.0070
-1 0 2 0.1120 -1.0000 -0.0000 2.0000 0.0645 -0.0370 -0.0070
-1 -1 -1 0.1893 -1.0000 -1.0000 -0.9999 0.0421 0.0370 -0.0273

_database_code_depnum_ccdc_archive 'CCDC 999031'
