# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               J.Mater.Chem.
_journal_coden_cambridge         1145
_journal_year                    2012
#TrackingRef '- Mhamedi.cif'

_publ_contact_author             'Andrei S.Batsanov'
_publ_contact_author_email       a.s.batsanov@durham.ac.uk
_journal_volume                  ?
_journal_page_first              ?
_journal_page_last               ?
_database_code_depnum_ccdc_journal ?

_publ_section_title              
;Dinuclear iridium(III) complexes of cyclometalated fluorenylpyridine
ligands as phosphorescent dopants for efficient solution-processed
OLEDs
;
_publ_contact_author_name        'Andrei S.Batsanov'
loop_
_publ_author_name
A.M'hamedi
A.S.Batsanov
M.A.Fox
M.R.Bryce
K.Abdullah
;
H.A.Al-Attar
;
A.P.Monkman
#=============================================================

data_2a
_database_code_depnum_ccdc_archive 'CCDC 869121'
#TrackingRef '- Mhamedi.cif'

_audit_creation_date             2012-02-15
_audit_creation_method           
;
Olex2 1.1-beta (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C120 H144 Cl2 Ir2 N4,1.5(C6 H5 Cl)'
_chemical_formula_sum            'C129 H151.5 Cl3.5 Ir2 N4'
_chemical_formula_weight         2266.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/4, -y+1/4, z'
3 'x, -y+1/4, -z+1/4'
4 '-x+1/4, y, -z+1/4'
5 'x, y+1/2, z+1/2'
6 '-x+1/4, -y+3/4, z+1/2'
7 'x, -y+3/4, -z+3/4'
8 '-x+1/4, y+1/2, -z+3/4'
9 'x+1/2, y, z+1/2'
10 '-x+3/4, -y+1/4, z+1/2'
11 'x+1/2, -y+1/4, -z+3/4'
12 '-x+3/4, y, -z+3/4'
13 'x+1/2, y+1/2, z'
14 '-x+3/4, -y+3/4, z'
15 'x+1/2, -y+3/4, -z+1/4'
16 '-x+3/4, y+1/2, -z+1/4'
17 '-x, -y, -z'
18 'x-1/4, y-1/4, -z'
19 '-x, y-1/4, z-1/4'
20 'x-1/4, -y, z-1/4'
21 '-x, -y+1/2, -z+1/2'
22 'x-1/4, y+1/4, -z+1/2'
23 '-x, y+1/4, z+1/4'
24 'x-1/4, -y+1/2, z+1/4'
25 '-x+1/2, -y, -z+1/2'
26 'x+1/4, y-1/4, -z+1/2'
27 '-x+1/2, y-1/4, z+1/4'
28 'x+1/4, -y, z+1/4'
29 '-x+1/2, -y+1/2, -z'
30 'x+1/4, y+1/4, -z'
31 '-x+1/2, y+1/4, z-1/4'
32 'x+1/4, -y+1/2, z-1/4'

_cell_length_a                   21.584(3)
_cell_length_b                   25.772(4)
_cell_length_c                   40.899(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     22751(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.477
_cell_measurement_theta_min      2.462
_exptl_absorpt_coefficient_mu    2.470
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS 2009/1 was used for absorption correction.
R(int) was 0.0860 before and 0.0693 after correction.
The Ratio of minimum to maximum transmission is 0.7733.
The \l/2 correction factor is 0.0015.
;

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 1.00 0.0650
0.00 1.00 -1.00 0.0650
1.00 0.00 -1.00 0.0600
-1.00 0.00 1.00 0.0600
0.00 1.00 0.00 0.0600
0.00 -1.00 0.00 0.0600
-1.00 0.00 0.00 0.0700
1.00 0.00 0.00 0.0700

_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombohedron
_exptl_crystal_F_000             9336
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
The data collection nominally covered a full sphere of reciprocal space by
a combination of 4 sets of \w scans each set at different \f and/or
2\q angles and each scan (20 s exposure) covering -0.3\% in \w.
The crystal to detector distance was 4.85 cm.
;
_diffrn_reflns_av_R_equivalents  0.0900
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            60393
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.33
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           35.0
_diffrn_source_power             1.75
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_number_gt                4542
_reflns_number_total             6536
_reflns_threshold_expression     I>2\s(I)
_computing_cell_refinement       'SAINT v7.46A (Bruker, 2008)'
_computing_data_collection       'SMART v5.630 (Bruker, 2003)'
_computing_data_reduction        'SAINT v7.46A (Bruker, 2008)'
_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  
;
XL, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122
;
_computing_structure_solution    
'XS, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122'
_refine_diff_density_max         2.370
_refine_diff_density_min         -2.038
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.259
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         6536
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.263
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+282.6382P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1332
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.
C(23) and C(24) with attached hydrogens are disordered between positions
A and B in a 2:1 ratio. The chlorobenzene molecule is disordered between
2 overlapping positions related by a twofold axis, both with the estimated
occupaancy of 0.375.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir 0.6250 0.553697(15) 0.6250 0.04031(12) Uani 1 2 d S . .
Cl1 Cl 0.6250 0.6250 0.66635(4) 0.0404(4) Uani 1 2 d S . .
N N 0.5308(2) 0.5484(2) 0.62582(11) 0.0406(11) Uani 1 1 d . . .
C1 C 0.6173(3) 0.5016(3) 0.66078(12) 0.0410(14) Uani 1 1 d . . .
C2 C 0.6639(3) 0.4807(3) 0.68019(14) 0.0454(16) Uani 1 1 d . . .
H2 H 0.7061 0.4884 0.6755 0.054 Uiso 1 1 d R . .
C3 C 0.6499(3) 0.4490(3) 0.70634(14) 0.0471(16) Uani 1 1 d . . .
C4 C 0.6900(3) 0.4222(3) 0.73038(14) 0.0473(16) Uani 1 1 d . . .
C5 C 0.7537(3) 0.4237(3) 0.73412(15) 0.0536(18) Uani 1 1 d . . .
H5 H 0.7786 0.4448 0.7203 0.064 Uiso 1 1 d R . .
C6 C 0.7800(4) 0.3934(3) 0.75844(17) 0.063(2) Uani 1 1 d . . .
H6 H 0.8235 0.3946 0.7618 0.075 Uiso 1 1 d R . .
C7 C 0.7433(4) 0.3621(3) 0.77798(18) 0.066(2) Uani 1 1 d . . .
H7 H 0.7624 0.3402 0.7938 0.079 Uiso 1 1 d R . .
C8 C 0.6802(4) 0.3617(3) 0.77479(17) 0.064(2) Uani 1 1 d . . .
H8 H 0.6556 0.3403 0.7885 0.077 Uiso 1 1 d R . .
C9 C 0.6526(4) 0.3933(3) 0.75099(16) 0.0543(18) Uani 1 1 d . . .
C10 C 0.5848(3) 0.4003(3) 0.74315(17) 0.0561(18) Uani 1 1 d . . .
C11 C 0.5884(3) 0.4369(3) 0.71361(15) 0.0518(18) Uani 1 1 d . . .
C12 C 0.5402(3) 0.4575(3) 0.69554(16) 0.0542(18) Uani 1 1 d . . .
H12 H 0.4984 0.4492 0.7006 0.065 Uiso 1 1 d R . .
C13 C 0.5544(3) 0.4906(3) 0.66956(14) 0.0450(15) Uani 1 1 d . . .
C14 C 0.5071(3) 0.5153(3) 0.64909(14) 0.0458(16) Uani 1 1 d . . .
C15 C 0.4436(3) 0.5081(3) 0.65150(17) 0.062(2) Uani 1 1 d . . .
H15 H 0.4272 0.4862 0.6681 0.074 Uiso 1 1 d R . .
C16 C 0.4043(3) 0.5321(3) 0.62958(17) 0.061(2) Uani 1 1 d . . .
H16 H 0.3607 0.5268 0.6311 0.074 Uiso 1 1 d R . .
C17 C 0.4282(3) 0.5635(3) 0.60602(16) 0.0538(18) Uani 1 1 d . . .
H17 H 0.4018 0.5800 0.5906 0.065 Uiso 1 1 d R . .
C18 C 0.4916(3) 0.5713(3) 0.60484(14) 0.0480(16) Uani 1 1 d . . .
H18 H 0.5081 0.5937 0.5886 0.058 Uiso 1 1 d R . .
C19 C 0.5534(4) 0.3485(3) 0.73324(18) 0.062(2) Uani 1 1 d . . .
H19A H 0.5510 0.3257 0.7527 0.075 Uiso 1 1 d R . .
H19B H 0.5104 0.3563 0.7263 0.075 Uiso 1 1 d R . .
C20 C 0.5846(4) 0.3186(4) 0.7061(2) 0.072(2) Uani 1 1 d . . .
H20A H 0.6258 0.3070 0.7139 0.087 Uiso 1 1 d R . .
H20B H 0.5913 0.3423 0.6873 0.087 Uiso 1 1 d R . .
C21 C 0.5472(5) 0.2721(4) 0.6942(3) 0.097(3) Uani 1 1 d . B .
H21A H 0.5081 0.2845 0.6842 0.116 Uiso 1 1 d R . .
H21B H 0.5360 0.2511 0.7136 0.116 Uiso 1 1 d R . .
C22 C 0.5804(5) 0.2386(4) 0.6693(3) 0.103(4) Uani 1 1 d D . .
H22A H 0.6067 0.2608 0.6552 0.124 Uiso 0.67 1 d PR A 1
H22B H 0.6085 0.2156 0.6818 0.124 Uiso 0.67 1 d PR A 1
H22C H 0.5695 0.2498 0.6469 0.124 Uiso 0.33 1 d PR A 2
H22D H 0.6258 0.2422 0.6719 0.124 Uiso 0.33 1 d PR A 2
C23A C 0.5418(7) 0.2032(6) 0.6454(4) 0.098(5) Uani 0.67 1 d PD B 1
H23A H 0.5104 0.2239 0.6335 0.117 Uiso 0.67 1 calc PR B 1
H23B H 0.5692 0.1859 0.6294 0.117 Uiso 0.67 1 calc PR B 1
C24A C 0.5116(10) 0.1646(8) 0.6672(4) 0.115(7) Uani 0.67 1 d PD B 1
H24D H 0.5434 0.1464 0.6799 0.173 Uiso 0.67 1 calc PR B 1
H24E H 0.4885 0.1396 0.6540 0.173 Uiso 0.67 1 calc PR B 1
H24F H 0.4832 0.1825 0.6821 0.173 Uiso 0.67 1 calc PR B 1
C24B C 0.4933(12) 0.1832(13) 0.6570(8) 0.077(9) Uiso 0.33 1 d PD B 2
H24A H 0.4641 0.1976 0.6730 0.115 Uiso 0.33 1 calc PR B 2
H24B H 0.4806 0.1478 0.6513 0.115 Uiso 0.33 1 calc PR B 2
H24C H 0.4934 0.2048 0.6373 0.115 Uiso 0.33 1 calc PR B 2
C23B C 0.5579(12) 0.1821(8) 0.6717(8) 0.079(8) Uiso 0.33 1 d PD B 2
H23C H 0.5854 0.1587 0.6592 0.094 Uiso 0.33 1 calc PR B 2
H23D H 0.5566 0.1705 0.6948 0.094 Uiso 0.33 1 calc PR B 2
C25 C 0.5487(3) 0.4251(3) 0.77159(16) 0.0588(19) Uani 1 1 d . . .
H25A H 0.5046 0.4280 0.7651 0.071 Uiso 1 1 d R . .
H25B H 0.5509 0.4013 0.7906 0.071 Uiso 1 1 d R . .
C26 C 0.5710(3) 0.4789(3) 0.78245(16) 0.0562(19) Uani 1 1 d . . .
H26A H 0.5727 0.5022 0.7632 0.067 Uiso 1 1 d R . .
H26B H 0.6134 0.4757 0.7914 0.067 Uiso 1 1 d R . .
C27 C 0.5291(4) 0.5026(4) 0.8084(2) 0.071(2) Uani 1 1 d . . .
H27A H 0.4872 0.5069 0.7989 0.085 Uiso 1 1 d R . .
H27B H 0.5256 0.4780 0.8270 0.085 Uiso 1 1 d R . .
C28 C 0.5505(4) 0.5546(3) 0.82153(18) 0.064(2) Uani 1 1 d . . .
H28A H 0.5565 0.5786 0.8029 0.077 Uiso 1 1 d R . .
H28B H 0.5912 0.5499 0.8323 0.077 Uiso 1 1 d R . .
C29 C 0.5057(5) 0.5790(5) 0.8457(3) 0.104(4) Uani 1 1 d . . .
H29A H 0.4653 0.5842 0.8347 0.124 Uiso 1 1 d R . .
H29B H 0.4989 0.5544 0.8639 0.124 Uiso 1 1 d R . .
C30 C 0.5260(5) 0.6287(4) 0.8604(2) 0.093(3) Uani 1 1 d . . .
H30A H 0.5363 0.6528 0.8426 0.139 Uiso 1 1 d R . .
H30B H 0.5627 0.6235 0.8742 0.139 Uiso 1 1 d R . .
H30C H 0.4925 0.6435 0.8737 0.139 Uiso 1 1 d R . .
Cl2 Cl 0.3828(3) 0.2793(3) 0.73310(17) 0.0884(18) Uiso 0.38 1 d P C -1
C31 C 0.3738(9) 0.3486(4) 0.7287(4) 0.074(6) Uiso 0.38 1 d PG C -1
C32 C 0.3837(8) 0.3846(6) 0.7534(3) 0.068(6) Uiso 0.38 1 d PG C -1
H32 H 0.3987 0.3732 0.7740 0.081 Uiso 0.38 1 d PR C -1
C33 C 0.3744(8) 0.4263(6) 0.7496(3) 0.084(7) Uiso 0.38 1 d PR C -1
H33 H 0.3757 0.4504 0.7672 0.101 Uiso 0.38 1 d PR C -1
C34 C 0.3610(8) 0.4412(4) 0.7188(4) 0.095(8) Uiso 0.38 1 d PR C -1
H34 H 0.3522 0.4771 0.7160 0.113 Uiso 0.38 1 d PR C -1
C35 C 0.3585(8) 0.4151(6) 0.6939(3) 0.083(7) Uiso 0.38 1 d PR C -1
H35 H 0.3526 0.4312 0.6732 0.099 Uiso 0.38 1 d PR C -1
C36 C 0.3641(8) 0.3644(6) 0.6961(3) 0.079(7) Uiso 0.38 1 d PR C -1
H36 H 0.3619 0.3414 0.6780 0.095 Uiso 0.38 1 d PR C -1

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
Ir 0.03559(17) 0.0659(2) 0.01941(14) 0.000 -0.00397(14) 0.000
Cl1 0.0361(9) 0.0659(13) 0.0192(7) 0.000 0.000 -0.0021(11)
N 0.038(2) 0.065(3) 0.0191(19) -0.003(2) -0.004(2) 0.000(2)
C1 0.042(3) 0.064(4) 0.017(2) -0.009(2) -0.003(2) -0.007(3)
C2 0.034(3) 0.073(5) 0.029(3) -0.001(3) -0.004(2) 0.004(3)
C3 0.045(3) 0.067(5) 0.029(3) -0.004(3) -0.009(3) -0.003(3)
C4 0.050(4) 0.066(5) 0.026(3) 0.000(3) -0.008(3) 0.005(3)
C5 0.053(4) 0.076(5) 0.032(3) -0.002(3) -0.010(3) 0.011(4)
C6 0.061(5) 0.089(6) 0.038(4) -0.007(4) -0.016(3) 0.022(4)
C7 0.082(6) 0.072(6) 0.043(4) -0.003(3) -0.026(4) 0.015(4)
C8 0.086(6) 0.066(5) 0.040(4) 0.005(3) -0.021(4) -0.001(4)
C9 0.063(4) 0.062(5) 0.038(3) -0.004(3) -0.020(3) 0.000(4)
C10 0.053(4) 0.072(5) 0.043(4) 0.007(3) -0.015(3) -0.016(4)
C11 0.058(4) 0.065(5) 0.033(3) -0.002(3) -0.015(3) -0.002(4)
C12 0.042(4) 0.079(5) 0.041(3) 0.006(3) -0.014(3) -0.012(4)
C13 0.036(3) 0.070(5) 0.029(3) 0.002(3) -0.009(2) -0.005(3)
C14 0.039(3) 0.071(5) 0.027(3) -0.003(3) -0.004(2) -0.006(3)
C15 0.048(4) 0.095(6) 0.043(4) 0.016(4) -0.008(3) -0.014(4)
C16 0.036(3) 0.100(6) 0.048(4) 0.001(4) -0.007(3) -0.004(4)
C17 0.043(4) 0.081(5) 0.037(3) -0.003(3) -0.010(3) -0.001(4)
C18 0.046(4) 0.071(5) 0.026(3) -0.002(3) -0.006(2) 0.006(3)
C19 0.059(5) 0.076(5) 0.053(4) 0.011(4) -0.015(4) -0.014(4)
C20 0.079(6) 0.077(6) 0.060(5) 0.004(4) -0.017(4) -0.013(5)
C21 0.089(7) 0.093(8) 0.108(8) -0.012(6) -0.017(6) -0.010(6)
C22 0.066(6) 0.103(9) 0.140(10) -0.028(7) -0.008(6) -0.004(6)
C23A 0.076(10) 0.140(16) 0.077(10) 0.000(10) 0.001(8) -0.026(10)
C24A 0.118(16) 0.16(2) 0.070(11) 0.030(12) 0.005(10) 0.012(15)
C25 0.055(4) 0.080(5) 0.041(4) 0.008(3) -0.013(3) -0.010(4)
C26 0.053(4) 0.081(5) 0.034(3) 0.006(3) -0.011(3) -0.003(4)
C27 0.056(5) 0.096(7) 0.060(5) -0.011(4) 0.003(4) -0.002(5)
C28 0.071(5) 0.078(6) 0.043(4) 0.005(4) -0.008(4) 0.010(4)
C29 0.099(8) 0.114(9) 0.097(8) -0.040(7) 0.023(6) -0.008(7)
C30 0.113(8) 0.099(8) 0.065(5) -0.019(5) -0.003(5) 0.020(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
Ir Cl1 2.4975(12) . ?
Ir Cl1 2.4975(12) 3_566 ?
Ir N 2.038(5) 4_656 ?
Ir N 2.038(5) . ?
Ir C1 1.993(6) 4_656 ?
Ir C1 1.993(6) . ?
Cl1 Ir 2.4975(12) 2_665 ?
N C14 1.377(8) . ?
N C18 1.341(8) . ?
C1 C2 1.391(8) . ?
C1 C13 1.432(8) . ?
C2 C3 1.379(9) . ?
C3 C4 1.482(9) . ?
C3 C11 1.396(10) . ?
C4 C5 1.383(9) . ?
C4 C9 1.385(10) . ?
C5 C6 1.387(9) . ?
C6 C7 1.384(12) . ?
C7 C8 1.369(11) . ?
C8 C9 1.403(10) . ?
C9 C10 1.507(10) . ?
C10 C11 1.535(10) . ?
C10 C19 1.551(11) . ?
C10 C25 1.539(11) . ?
C11 C12 1.382(9) . ?
C12 C13 1.396(9) . ?
C13 C14 1.466(9) . ?
C14 C15 1.387(9) . ?
C15 C16 1.381(10) . ?
C16 C17 1.361(10) . ?
C17 C18 1.384(9) . ?
C19 C20 1.510(12) . ?
C20 C21 1.527(13) . ?
C21 C22 1.514(14) . ?
C22 C23A 1.574(13) . ?
C22 C23B 1.537(17) . ?
C23A C24A 1.486(14) . ?
C24B C23B 1.520(17) . ?
C25 C26 1.535(11) . ?
C26 C27 1.522(10) . ?
C27 C28 1.514(12) . ?
C28 C29 1.519(12) . ?
C29 C30 1.482(14) . ?
Cl2 C31 1.807(13) . ?
C31 C32 1.3888 . ?
C31 C36 1.4107 . ?
C32 C33 1.1036 . ?
C33 C34 1.3509 . ?
C34 C35 1.2220 . ?
C35 C36 1.3149 . ?

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
Cl1 Ir Cl1 85.25(6) 3_566 . ?
N Ir Cl1 92.18(14) 4_656 3_566 ?
N Ir Cl1 93.46(14) . 3_566 ?
N Ir Cl1 92.18(14) . . ?
N Ir Cl1 93.46(14) 4_656 . ?
N Ir N 172.3(3) . 4_656 ?
C1 Ir Cl1 89.91(17) . . ?
C1 Ir Cl1 173.19(18) 4_656 . ?
C1 Ir Cl1 173.19(18) . 3_566 ?
C1 Ir Cl1 89.91(17) 4_656 3_566 ?
C1 Ir N 81.9(2) . . ?
C1 Ir N 92.9(2) 4_656 . ?
C1 Ir N 92.9(2) . 4_656 ?
C1 Ir N 81.9(2) 4_656 4_656 ?
C1 Ir C1 95.3(3) 4_656 . ?
Ir Cl1 Ir 94.75(6) 2_665 . ?
C14 N Ir 115.0(4) . . ?
C18 N Ir 126.1(4) . . ?
C18 N C14 118.7(5) . . ?
C2 C1 Ir 128.3(5) . . ?
C2 C1 C13 117.8(6) . . ?
C13 C1 Ir 113.4(4) . . ?
C3 C2 C1 120.8(6) . . ?
C2 C3 C4 131.4(6) . . ?
C2 C3 C11 120.5(6) . . ?
C11 C3 C4 108.1(6) . . ?
C5 C4 C3 129.9(7) . . ?
C5 C4 C9 121.8(6) . . ?
C9 C4 C3 108.3(6) . . ?
C4 C5 C6 118.1(7) . . ?
C7 C6 C5 120.6(7) . . ?
C8 C7 C6 121.2(7) . . ?
C7 C8 C9 119.0(8) . . ?
C4 C9 C8 119.1(7) . . ?
C4 C9 C10 111.9(6) . . ?
C8 C9 C10 129.0(7) . . ?
C9 C10 C11 101.1(6) . . ?
C9 C10 C19 112.2(7) . . ?
C9 C10 C25 112.3(6) . . ?
C11 C10 C19 110.2(6) . . ?
C11 C10 C25 111.4(7) . . ?
C25 C10 C19 109.4(6) . . ?
C3 C11 C10 110.7(6) . . ?
C12 C11 C3 121.0(6) . . ?
C12 C11 C10 128.3(7) . . ?
C11 C12 C13 118.4(6) . . ?
C1 C13 C14 115.5(6) . . ?
C12 C13 C1 121.4(6) . . ?
C12 C13 C14 123.1(6) . . ?
N C14 C13 114.0(5) . . ?
N C14 C15 119.9(6) . . ?
C15 C14 C13 126.1(6) . . ?
C16 C15 C14 120.1(7) . . ?
C17 C16 C15 119.5(7) . . ?
C16 C17 C18 119.1(6) . . ?
N C18 C17 122.6(6) . . ?
C20 C19 C10 115.7(7) . . ?
C19 C20 C21 113.5(8) . . ?
C22 C21 C20 114.3(9) . . ?
C21 C22 C23A 119.8(10) . . ?
C21 C22 C23B 110.4(15) . . ?
C23B C22 C23A 47.5(11) . . ?
C24A C23A C22 104.3(13) . . ?
C24B C23B C22 104(2) . . ?
C26 C25 C10 115.8(6) . . ?
C27 C26 C25 112.2(6) . . ?
C28 C27 C26 114.9(7) . . ?
C27 C28 C29 113.8(8) . . ?
C30 C29 C28 115.7(9) . . ?
C32 C31 Cl2 124.9(9) . . ?
C32 C31 C36 121.3 . . ?
C36 C31 Cl2 113.3(9) . . ?
C33 C32 C31 121.3 . . ?
C32 C33 C34 116.6 . . ?
C35 C34 C33 129.1 . . ?
C34 C35 C36 119.1 . . ?
C35 C36 C31 111.4 . . ?

_iucr_refine_instructions_details 
;
TITL 07srv520 in Fddd #70
CELL 0.71073 21.584 25.772 40.899 90 90 90
ZERR 8 0.003 0.004 0.004 0 0 0
LATT 4
SYMM 0.25-X,0.25-Y,+Z
SYMM +X,0.25-Y,0.25-Z
SYMM 0.25-X,+Y,0.25-Z
SFAC C H Cl Ir N
UNIT 1032 1212 28 16 32
SADI C24B C23B C24A C23A C23B C22 C23A C22
L.S. 4 0 0 511
PLAN 7
SIZE 0.13 0.13 0.25
TEMP -153.15
REM reset to Fddd #70
BOND
fmap 2
acta
OMIT -3 55
OMIT 14 6 18
OMIT 12 6 12
OMIT 10 6 10
OMIT 14 6 10
OMIT 12 8 6
REM <HKL>I:/andrei/papers/Bryce/AM_Ir/07srv520/07srv520.hkl</HKL>
WGHT 0.0363 282.638214
FVAR 0.02249
Ir 4 0.62500 0.55370 0.62500 10.50000 0.03559 0.06593 0.01941 =
0.00000 -0.00397 0.00000
Cl1 3 0.62500 0.62500 0.66635 10.50000 0.03612 0.06593 0.01919 =
0.00000 0.00000 -0.00211
N 5 0.53081 0.54841 0.62582 11.00000 0.03820 0.06459 0.01912 =
-0.00331 -0.00388 0.00027
C1 1 0.61728 0.50160 0.66078 11.00000 0.04211 0.06406 0.01695 =
-0.00926 -0.00290 -0.00727
C2 1 0.66394 0.48072 0.68019 11.00000 0.03391 0.07338 0.02889 =
-0.00079 -0.00399 0.00375
AFIX 3
H2 2 0.70607 0.48839 0.67550 11.00000 -1.20000
AFIX 0
C3 1 0.64986 0.44905 0.70634 11.00000 0.04457 0.06723 0.02941 =
-0.00397 -0.00880 -0.00270
C4 1 0.69001 0.42225 0.73038 11.00000 0.04966 0.06608 0.02620 =
0.00013 -0.00835 0.00520
C5 1 0.75367 0.42373 0.73412 11.00000 0.05280 0.07603 0.03184 =
-0.00246 -0.01011 0.01087
AFIX 3
H5 2 0.77860 0.44483 0.72031 11.00000 -1.20000
AFIX 0
C6 1 0.77999 0.39340 0.75844 11.00000 0.06058 0.08862 0.03835 =
-0.00654 -0.01565 0.02193
AFIX 3
H6 2 0.82351 0.39461 0.76181 11.00000 -1.20000
AFIX 0
C7 1 0.74334 0.36207 0.77798 11.00000 0.08230 0.07169 0.04268 =
-0.00323 -0.02594 0.01530
AFIX 3
H7 2 0.76236 0.34025 0.79379 11.00000 -1.20000
AFIX 0
C8 1 0.68021 0.36169 0.77479 11.00000 0.08640 0.06558 0.04028 =
0.00506 -0.02136 -0.00119
AFIX 3
H8 2 0.65560 0.34030 0.78852 11.00000 -1.20000
AFIX 0
C9 1 0.65256 0.39333 0.75099 11.00000 0.06315 0.06187 0.03793 =
-0.00373 -0.01963 0.00037
C10 1 0.58484 0.40026 0.74315 11.00000 0.05335 0.07218 0.04288 =
0.00727 -0.01472 -0.01634
C11 1 0.58836 0.43691 0.71362 11.00000 0.05751 0.06523 0.03261 =
-0.00226 -0.01473 -0.00233
C12 1 0.54020 0.45753 0.69554 11.00000 0.04203 0.07937 0.04109 =
0.00622 -0.01352 -0.01191
AFIX 3
H12 2 0.49842 0.44921 0.70061 11.00000 -1.20000
AFIX 0
C13 1 0.55443 0.49056 0.66956 11.00000 0.03631 0.07008 0.02858 =
0.00214 -0.00917 -0.00486
C14 1 0.50714 0.51528 0.64909 11.00000 0.03924 0.07132 0.02676 =
-0.00298 -0.00446 -0.00591
C15 1 0.44361 0.50807 0.65150 11.00000 0.04751 0.09482 0.04307 =
0.01612 -0.00801 -0.01357
AFIX 3
H15 2 0.42718 0.48619 0.66806 11.00000 -1.20000
AFIX 0
C16 1 0.40425 0.53206 0.62958 11.00000 0.03615 0.09987 0.04774 =
0.00106 -0.00740 -0.00446
AFIX 3
H16 2 0.36074 0.52683 0.63107 11.00000 -1.20000
AFIX 0
C17 1 0.42820 0.56353 0.60603 11.00000 0.04345 0.08084 0.03700 =
-0.00252 -0.01017 -0.00074
AFIX 3
H17 2 0.40183 0.57997 0.59059 11.00000 -1.20000
AFIX 0
C18 1 0.49162 0.57125 0.60484 11.00000 0.04634 0.07140 0.02619 =
-0.00233 -0.00567 0.00592
AFIX 3
H18 2 0.50814 0.59365 0.58856 11.00000 -1.20000
AFIX 0
C19 1 0.55336 0.34848 0.73324 11.00000 0.05876 0.07591 0.05261 =
0.01065 -0.01469 -0.01409
AFIX 3
H19a 2 0.55097 0.32574 0.75270 11.00000 -1.20000
H19b 2 0.51040 0.35625 0.72631 11.00000 -1.20000
AFIX 0
C20 1 0.58465 0.31864 0.70611 11.00000 0.07922 0.07723 0.06027 =
0.00380 -0.01679 -0.01258
AFIX 3
H20a 2 0.62583 0.30700 0.71387 11.00000 -1.20000
H20b 2 0.59126 0.34230 0.68735 11.00000 -1.20000
AFIX 0
C21 1 0.54719 0.27209 0.69418 11.00000 0.08913 0.09280 0.10846 =
-0.01220 -0.01692 -0.00991
AFIX 3
H21a 2 0.50809 0.28451 0.68423 11.00000 -1.20000
H21b 2 0.53602 0.25108 0.71358 11.00000 -1.20000
AFIX 0
C22 1 0.58035 0.23861 0.66932 11.00000 0.06568 0.10308 0.14028 =
-0.02841 -0.00753 -0.00370
PART 1
AFIX 3
H22a 2 0.60666 0.26079 0.65525 10.67000 -1.20000
H22b 2 0.60854 0.21562 0.68176 10.67000 -1.20000
PART 0
PART 2
H22C 2 0.56946 0.24981 0.64688 10.33000 -1.20000
H22D 2 0.62577 0.24218 0.67186 10.33000 -1.20000
AFIX 0
PART 0
PART 1
C23A 1 0.54179 0.20324 0.64542 10.67000 0.07553 0.14033 0.07748 =
-0.00017 0.00102 -0.02606
AFIX 23
H23a 2 0.51044 0.22389 0.63347 10.67000 -1.20000
H23b 2 0.56921 0.18589 0.62939 10.67000 -1.20000
AFIX 0
C24A 1 0.51163 0.16464 0.66721 10.67000 0.11777 0.15791 0.07046 =
0.03038 0.00479 0.01247
AFIX 137
H24d 2 0.54336 0.14640 0.67993 10.67000 -1.50000
H24e 2 0.48848 0.13957 0.65397 10.67000 -1.50000
H24f 2 0.48317 0.18249 0.68211 10.67000 -1.50000
AFIX 0
PART 2
C23B 1 0.55793 0.18213 0.67172 10.33000 0.07859
AFIX 23
H23C 2 0.58542 0.15866 0.65920 10.33000 -1.20000
H23D 2 0.55664 0.17049 0.69478 10.33000 -1.20000
AFIX 0
C24B 1 0.49326 0.18321 0.65701 10.33000 0.07665
AFIX 137
H24A 2 0.46409 0.19764 0.67296 10.33000 -1.50000
H24B 2 0.48061 0.14783 0.65129 10.33000 -1.50000
H24C 2 0.49338 0.20483 0.63730 10.33000 -1.50000
AFIX 0
PART 0
C25 1 0.54869 0.42506 0.77159 11.00000 0.05514 0.08044 0.04074 =
0.00837 -0.01268 -0.00980
AFIX 3
H25a 2 0.50463 0.42802 0.76513 11.00000 -1.20000
H25b 2 0.55085 0.40132 0.79058 11.00000 -1.20000
AFIX 0
C26 1 0.57098 0.47894 0.78244 11.00000 0.05264 0.08139 0.03449 =
0.00648 -0.01093 -0.00311
AFIX 3
H26a 2 0.57269 0.50215 0.76321 11.00000 -1.20000
H26b 2 0.61345 0.47573 0.79136 11.00000 -1.20000
AFIX 0
C27 1 0.52914 0.50259 0.80842 11.00000 0.05582 0.09619 0.05962 =
-0.01084 0.00287 -0.00185
AFIX 3
H27a 2 0.48724 0.50694 0.79895 11.00000 -1.20000
H27b 2 0.52562 0.47803 0.82696 11.00000 -1.20000
AFIX 0
C28 1 0.55046 0.55457 0.82152 11.00000 0.07110 0.07767 0.04339 =
0.00476 -0.00810 0.00983
AFIX 3
H28a 2 0.55646 0.57858 0.80290 11.00000 -1.20000
H28b 2 0.59116 0.54987 0.83230 11.00000 -1.20000
AFIX 0
C29 1 0.50565 0.57901 0.84569 11.00000 0.09925 0.11448 0.09692 =
-0.04030 0.02342 -0.00754
AFIX 3
H29a 2 0.46528 0.58422 0.83465 11.00000 -1.20000
H29b 2 0.49886 0.55442 0.86392 11.00000 -1.20000
AFIX 0
C30 1 0.52599 0.62874 0.86040 11.00000 0.11326 0.09927 0.06502 =
-0.01873 -0.00289 0.01959
AFIX 7
H30a 2 0.53631 0.65282 0.84259 11.00000 -1.50000
H30b 2 0.56269 0.62350 0.87416 11.00000 -1.50000
H30c 2 0.49247 0.64348 0.87365 11.00000 -1.50000
AFIX 0
PART -1
Cl2 3 0.38280 0.27928 0.73310 10.37500 0.08840
AFIX 6
C31 1 0.37379 0.34863 0.72871 10.37500 0.07425
C32 1 0.38369 0.38463 0.75343 10.37500 0.06768
AFIX 3
H32 2 0.39873 0.37316 0.77404 10.37500 -1.20000
C33 1 0.37439 0.42630 0.74962 10.37500 0.08441
H33 2 0.37574 0.45044 0.76716 10.37500 -1.20000
C34 1 0.36095 0.44122 0.71876 10.37500 0.09452
H34 2 0.35220 0.47710 0.71604 10.37500 -1.20000
C35 1 0.35850 0.41509 0.69386 10.37500 0.08253
H35 2 0.35265 0.43118 0.67319 10.37500 -1.20000
C36 1 0.36411 0.36441 0.69608 10.37500 0.07921
H36 2 0.36191 0.34137 0.67802 10.37500 -1.20000
AFIX 0
PART 0
HKLF 4
END
;

#===END

data_2d
_database_code_depnum_ccdc_archive 'CCDC 869122'
#TrackingRef '- Mhamedi.cif'

_audit_creation_date             2011-10-24
_audit_creation_method           
;
Olex2 1.1-beta (compiled 2011.09.28 svn.r2007, GUI svn.r3868)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C120 H140 Cl2 F4 Ir2 N4,1.5(C6 H5 Cl)'
_chemical_formula_sum            'C129 H147.5 Cl3.5 F4 Ir2 N4'
_chemical_formula_weight         2338.48
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+3/4, -y+3/4, z'
3 '-x+3/4, y, -z+3/4'
4 'x, -y+3/4, -z+3/4'
5 'x, y+1/2, z+1/2'
6 '-x+3/4, -y+5/4, z+1/2'
7 '-x+3/4, y+1/2, -z+5/4'
8 'x, -y+5/4, -z+5/4'
9 'x+1/2, y, z+1/2'
10 '-x+5/4, -y+3/4, z+1/2'
11 '-x+5/4, y, -z+5/4'
12 'x+1/2, -y+3/4, -z+5/4'
13 'x+1/2, y+1/2, z'
14 '-x+5/4, -y+5/4, z'
15 '-x+5/4, y+1/2, -z+3/4'
16 'x+1/2, -y+5/4, -z+3/4'
17 '-x, -y, -z'
18 'x-3/4, y-3/4, -z'
19 'x-3/4, -y, z-3/4'
20 '-x, y-3/4, z-3/4'
21 '-x, -y+1/2, -z+1/2'
22 'x-3/4, y-1/4, -z+1/2'
23 'x-3/4, -y+1/2, z-1/4'
24 '-x, y-1/4, z-1/4'
25 '-x+1/2, -y, -z+1/2'
26 'x-1/4, y-3/4, -z+1/2'
27 'x-1/4, -y, z-1/4'
28 '-x+1/2, y-3/4, z-1/4'
29 '-x+1/2, -y+1/2, -z'
30 'x-1/4, y-1/4, -z'
31 'x-1/4, -y+1/2, z-3/4'
32 '-x+1/2, y-1/4, z-3/4'

_cell_length_a                   21.975(2)
_cell_length_b                   25.478(2)
_cell_length_c                   40.842(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     22867(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6475
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.677
_cell_measurement_theta_min      2.447
_exptl_absorpt_coefficient_mu    2.464
_exptl_absorpt_correction_T_max  0.7403
_exptl_absorpt_correction_T_min  0.6486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
R(int) was 0.0857 before and 0.0730 after correction.
The Ratio of minimum to maximum transmission is 0.8761.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             9592
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
The data collection nominally covered a full sphere of reciprocal space by
a combination of 4 sets of \w scans each set at different \f and/or
2\q angles and each scan (60 s exposure) covering -0.3\% in \w.
The crystal to detector distance was 4.42 cm.
;
_diffrn_reflns_av_R_equivalents  0.1458
_diffrn_reflns_av_unetI/netI     0.0769
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            47032
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.32
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1000 area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           35.0
_diffrn_source_power             1.75
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_number_gt                2946
_reflns_number_total             5039
_reflns_threshold_expression     I>2\s(I)
_computing_cell_refinement       'SAINT v7.46A (Bruker, 2008)'
_computing_data_collection       'SMART v5.630 (Bruker, 2003)'
_computing_data_reduction        'SAINT v7.46A (Bruker, 2008)'
_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  
'XL, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122'
_computing_structure_solution    
'XS, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122'
_refine_diff_density_max         2.348
_refine_diff_density_min         -1.800
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.443
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5039
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0514
_refine_ls_restrained_S_all      1.444
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+8P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1385
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.
The chlorobenzene molecule of crystallisation is disordered between two
overlapping positions related by the twofold axis, the occupancies of which
were optimised to 0.375. The benzene ring was refined as a rigid body
(AFIX 66).
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir 0.3750 0.30289(2) 0.3750 0.03267(17) Uani 1 2 d S . .
Cl1 Cl 0.3750 0.3750 0.41645(6) 0.0377(7) Uani 1 2 d S . .
F F 0.6509(3) 0.2779(3) 0.38549(13) 0.0680(19) Uani 1 1 d . . .
N N 0.4665(3) 0.2975(3) 0.37610(18) 0.0389(17) Uani 1 1 d . . .
C1 C 0.3830(4) 0.2515(3) 0.41097(18) 0.035(2) Uani 1 1 d . . .
C2 C 0.3358(4) 0.2293(4) 0.43033(19) 0.037(2) Uani 1 1 d . . .
H2 H 0.2944 0.2360 0.4252 0.045 Uiso 1 1 d R . .
C3 C 0.3507(4) 0.1978(4) 0.4569(2) 0.036(2) Uani 1 1 d . . .
C4 C 0.3103(5) 0.1718(4) 0.4812(2) 0.038(2) Uani 1 1 d . . .
C5 C 0.2483(4) 0.1727(4) 0.4842(2) 0.042(2) Uani 1 1 d . . .
H5 H 0.2247 0.1936 0.4697 0.050 Uiso 1 1 d R . .
C6 C 0.2209(5) 0.1426(4) 0.5090(2) 0.049(3) Uani 1 1 d . . .
H6 H 0.1780 0.1432 0.5120 0.058 Uiso 1 1 d R . .
C7 C 0.2579(5) 0.1115(4) 0.5289(2) 0.051(3) Uani 1 1 d . . .
H7 H 0.2397 0.0901 0.5451 0.061 Uiso 1 1 d R . .
C8 C 0.3201(5) 0.1113(4) 0.5258(2) 0.050(3) Uani 1 1 d . . .
H8 H 0.3446 0.0902 0.5397 0.060 Uiso 1 1 d R . .
C9 C 0.3470(5) 0.1429(4) 0.5018(2) 0.041(3) Uani 1 1 d . . .
C10 C 0.4135(5) 0.1492(4) 0.4942(2) 0.044(3) Uani 1 1 d . . .
C11 C 0.4102(4) 0.1862(4) 0.4645(2) 0.035(2) Uani 1 1 d . . .
C12 C 0.4575(4) 0.2064(4) 0.4464(2) 0.040(2) Uani 1 1 d . . .
H12 H 0.4985 0.1976 0.4514 0.048 Uiso 1 1 d R . .
C13 C 0.4434(4) 0.2404(4) 0.4199(2) 0.037(2) Uani 1 1 d . . .
C14 C 0.4892(4) 0.2654(4) 0.4002(2) 0.038(2) Uani 1 1 d . . .
C15 C 0.5527(4) 0.2592(4) 0.4037(2) 0.045(3) Uani 1 1 d . . .
H15 H 0.5688 0.2375 0.4206 0.054 Uiso 1 1 d R . .
C16 C 0.5904(5) 0.2830(4) 0.3819(2) 0.048(3) Uani 1 1 d . . .
C17 C 0.5682(4) 0.3131(4) 0.3569(2) 0.046(3) Uani 1 1 d . . .
H17 H 0.5945 0.3280 0.3409 0.056 Uiso 1 1 d R . .
C18 C 0.5068(4) 0.3202(4) 0.35531(19) 0.040(2) Uani 1 1 d . . .
H18 H 0.4910 0.3423 0.3386 0.048 Uiso 1 1 d R . .
C19 C 0.4494(5) 0.1744(4) 0.5221(2) 0.048(3) Uani 1 1 d . . .
H19A H 0.4926 0.1769 0.5154 0.057 Uiso 1 1 d R . .
H19B H 0.4474 0.1506 0.5412 0.057 Uiso 1 1 d R . .
C20 C 0.4278(5) 0.2293(4) 0.5332(2) 0.045(3) Uani 1 1 d . . .
H20A H 0.3867 0.2263 0.5429 0.054 Uiso 1 1 d R . .
H20B H 0.4247 0.2523 0.5137 0.054 Uiso 1 1 d R . .
C21 C 0.4702(5) 0.2546(4) 0.5583(2) 0.056(3) Uani 1 1 d . . .
H21A H 0.4762 0.2299 0.5767 0.068 Uiso 1 1 d R . .
H21B H 0.5103 0.2600 0.5478 0.068 Uiso 1 1 d R . .
C22 C 0.4492(5) 0.3056(4) 0.5716(2) 0.056(3) Uani 1 1 d . . .
H22A H 0.4105 0.2999 0.5835 0.067 Uiso 1 1 d R . .
H22B H 0.4406 0.3298 0.5532 0.067 Uiso 1 1 d R . .
C23 C 0.4945(5) 0.3314(5) 0.5948(3) 0.073(4) Uani 1 1 d . . .
H23A H 0.5050 0.3062 0.6124 0.088 Uiso 1 1 d R . .
H23B H 0.5323 0.3389 0.5825 0.088 Uiso 1 1 d R . .
C24 C 0.4728(6) 0.3815(5) 0.6107(3) 0.085(4) Uani 1 1 d . . .
H24A H 0.4995 0.3901 0.6292 0.127 Uiso 1 1 d R . .
H24B H 0.4309 0.3773 0.6187 0.127 Uiso 1 1 d R . .
H24C H 0.4741 0.4102 0.5946 0.127 Uiso 1 1 d R . .
C25 C 0.4440(5) 0.0973(4) 0.4845(2) 0.048(3) Uani 1 1 d . . .
H25A H 0.4863 0.1052 0.4777 0.058 Uiso 1 1 d R . .
H25B H 0.4459 0.0740 0.5038 0.058 Uiso 1 1 d R . .
C26 C 0.4126(5) 0.0676(4) 0.4572(3) 0.058(3) Uani 1 1 d . . .
H26A H 0.4057 0.0927 0.4391 0.070 Uiso 1 1 d R . .
H26B H 0.3723 0.0559 0.4651 0.070 Uiso 1 1 d R . .
C27 C 0.4470(6) 0.0202(5) 0.4445(3) 0.084(4) Uani 1 1 d . . .
H27A H 0.4852 0.0326 0.4342 0.101 Uiso 1 1 d R . .
H27B H 0.4584 -0.0029 0.4630 0.101 Uiso 1 1 d R . .
C28 C 0.4136(7) -0.0111(5) 0.4189(3) 0.094(5) Uani 1 1 d D . .
H28A H 0.3931 0.0132 0.4035 0.113 Uiso 1 1 d R . .
H28B H 0.3814 -0.0308 0.4306 0.113 Uiso 1 1 d R . .
C29 C 0.4491(8) -0.0489(6) 0.3977(5) 0.152(8) Uani 1 1 d D . .
H29A H 0.4221 -0.0648 0.3810 0.182 Uiso 1 1 calc R . .
H29B H 0.4824 -0.0302 0.3862 0.182 Uiso 1 1 calc R . .
C30 C 0.4746(10) -0.0903(7) 0.4194(5) 0.187(11) Uani 1 1 d D . .
H30A H 0.4979 -0.1155 0.4063 0.280 Uiso 1 1 calc R . .
H30B H 0.4412 -0.1086 0.4306 0.280 Uiso 1 1 calc R . .
H30C H 0.5013 -0.0741 0.4358 0.280 Uiso 1 1 calc R . .
C31 C 0.6274(14) 0.1542(7) 0.4739(6) 0.074(8) Uiso 0.375 1 d PG A -1
C32 C 0.6123(13) 0.1334(10) 0.4435(5) 0.121(15) Uiso 0.375 1 d PG A -1
H32 H 0.6108 0.1556 0.4248 0.146 Uiso 0.375 1 calc PR A -1
C33 C 0.5994(14) 0.0802(11) 0.4405(5) 0.119(15) Uiso 0.375 1 d PG A -1
H33 H 0.5891 0.0660 0.4197 0.143 Uiso 0.375 1 calc PR A -1
C34 C 0.6015(14) 0.0478(7) 0.4678(8) 0.17(3) Uiso 0.375 1 d PG A -1
H34 H 0.5927 0.0115 0.4657 0.209 Uiso 0.375 1 calc PR A -1
C35 C 0.6166(15) 0.0686(9) 0.4982(6) 0.100(12) Uiso 0.375 1 d PG A -1
H35 H 0.6181 0.0465 0.5169 0.120 Uiso 0.375 1 calc PR A -1
C36 C 0.6295(16) 0.1218(10) 0.5013(4) 0.085(8) Uiso 0.375 1 d PG A -1
H36 H 0.6399 0.1360 0.5221 0.102 Uiso 0.375 1 calc PR A -1
Cl2 Cl 0.6336(6) 0.2182(4) 0.4805(3) 0.106(3) Uiso 0.375 1 d P A -1

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
Ir 0.0355(3) 0.0434(3) 0.0191(2) 0.000 0.0031(3) 0.000
Cl1 0.0460(19) 0.0451(18) 0.0221(13) 0.000 0.000 0.002(2)
F 0.036(4) 0.114(5) 0.054(4) 0.006(3) 0.008(3) 0.005(4)
N 0.058(5) 0.041(4) 0.017(3) -0.004(4) 0.006(4) -0.001(4)
C1 0.037(6) 0.046(6) 0.021(4) -0.014(4) -0.004(4) 0.014(5)
C2 0.032(6) 0.058(7) 0.022(5) 0.001(4) 0.015(4) 0.001(5)
C3 0.046(6) 0.037(6) 0.025(4) -0.001(4) 0.001(4) 0.001(5)
C4 0.050(7) 0.034(6) 0.029(5) -0.006(4) 0.002(4) 0.001(5)
C5 0.051(7) 0.044(6) 0.030(5) 0.002(4) 0.003(4) -0.012(5)
C6 0.057(7) 0.056(7) 0.033(5) -0.001(5) 0.015(5) -0.016(5)
C7 0.085(9) 0.040(7) 0.028(5) 0.007(4) 0.011(5) -0.015(6)
C8 0.065(8) 0.054(8) 0.032(5) 0.005(5) 0.004(5) 0.001(6)
C9 0.052(6) 0.048(7) 0.024(5) -0.002(4) 0.002(4) 0.004(5)
C10 0.052(7) 0.043(6) 0.036(5) 0.000(5) -0.001(5) 0.003(5)
C11 0.040(6) 0.040(6) 0.024(5) -0.006(4) 0.005(4) 0.000(5)
C12 0.036(6) 0.050(7) 0.036(5) -0.007(5) 0.002(4) 0.006(5)
C13 0.046(6) 0.038(6) 0.026(5) -0.004(4) 0.010(4) -0.002(5)
C14 0.038(6) 0.046(6) 0.031(5) -0.016(4) 0.005(4) 0.002(5)
C15 0.039(6) 0.057(7) 0.039(5) -0.003(5) 0.000(5) 0.005(5)
C16 0.039(7) 0.061(7) 0.044(7) -0.014(5) 0.008(5) 0.007(5)
C17 0.036(6) 0.062(7) 0.040(6) -0.007(5) 0.012(5) -0.011(5)
C18 0.047(7) 0.050(6) 0.022(5) -0.001(4) 0.008(4) -0.011(5)
C19 0.057(7) 0.056(7) 0.031(5) 0.006(5) -0.002(5) 0.001(6)
C20 0.053(7) 0.047(7) 0.035(5) 0.007(5) 0.000(5) -0.004(5)
C21 0.062(8) 0.066(8) 0.041(6) -0.008(5) 0.004(5) -0.002(6)
C22 0.062(7) 0.065(8) 0.040(5) -0.002(5) 0.003(5) -0.003(6)
C23 0.073(9) 0.081(9) 0.066(8) -0.015(7) -0.001(6) -0.009(7)
C24 0.120(12) 0.062(9) 0.072(7) -0.021(7) 0.010(7) -0.024(8)
C25 0.061(7) 0.045(6) 0.040(5) 0.001(5) -0.008(5) 0.003(6)
C26 0.060(8) 0.050(7) 0.064(7) 0.001(6) 0.006(6) 0.009(6)
C27 0.093(11) 0.082(10) 0.078(9) -0.029(7) 0.002(8) 0.005(8)
C28 0.109(12) 0.099(12) 0.073(9) -0.024(8) -0.002(8) -0.033(10)
C29 0.143(18) 0.140(18) 0.172(19) -0.072(15) -0.005(15) 0.017(14)
C30 0.26(3) 0.115(16) 0.18(2) 0.011(15) -0.099(19) 0.065(17)

_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
Ir Cl1 2.4983(17) 3 ?
Ir Cl1 2.4982(17) . ?
Ir N 2.016(7) 3 ?
Ir N 2.016(7) . ?
Ir C1 1.977(8) 3 ?
Ir C1 1.977(8) . ?
Cl1 Ir 2.4981(17) 2 ?
F C16 1.344(11) . ?
N C14 1.374(11) . ?
N C18 1.357(11) . ?
C1 C2 1.422(12) . ?
C1 C13 1.405(13) . ?
C2 C3 1.388(12) . ?
C3 C4 1.487(12) . ?
C3 C11 1.378(12) . ?
C4 C5 1.368(13) . ?
C4 C9 1.378(12) . ?
C5 C6 1.406(12) . ?
C6 C7 1.394(13) . ?
C7 C8 1.373(14) . ?
C8 C9 1.401(12) . ?
C9 C10 1.502(13) . ?
C10 C11 1.537(12) . ?
C10 C19 1.526(13) . ?
C10 C25 1.535(13) . ?
C11 C12 1.375(12) . ?
C12 C13 1.419(12) . ?
C13 C14 1.437(12) . ?
C14 C15 1.412(13) . ?
C15 C16 1.360(13) . ?
C16 C17 1.367(13) . ?
C17 C18 1.363(13) . ?
C19 C20 1.545(13) . ?
C20 C21 1.525(13) . ?
C21 C22 1.483(13) . ?
C22 C23 1.523(14) . ?
C23 C24 1.509(15) . ?
C25 C26 1.511(13) . ?
C26 C27 1.516(15) . ?
C27 C28 1.505(16) . ?
C28 C29 1.514(14) . ?
C29 C30 1.490(15) . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C31 Cl2 1.66(2) . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?

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
Cl1 Ir Cl1 85.32(9) . 3 ?
N Ir Cl1 91.99(19) . . ?
N Ir Cl1 93.7(2) 3 . ?
N Ir Cl1 91.99(19) 3 3 ?
N Ir Cl1 93.7(2) . 3 ?
N Ir N 172.2(4) . 3 ?
C1 Ir Cl1 172.4(3) . 3 ?
C1 Ir Cl1 89.1(2) 3 3 ?
C1 Ir Cl1 89.1(2) . . ?
C1 Ir Cl1 172.4(3) 3 . ?
C1 Ir N 93.5(3) 3 . ?
C1 Ir N 81.3(3) . . ?
C1 Ir N 93.5(3) . 3 ?
C1 Ir N 81.3(3) 3 3 ?
C1 Ir C1 96.9(4) 3 . ?
Ir Cl1 Ir 94.68(9) 2 . ?
C14 N Ir 114.8(6) . . ?
C18 N Ir 127.5(6) . . ?
C18 N C14 117.7(8) . . ?
C2 C1 Ir 127.7(7) . . ?
C2 C1 C13 117.7(8) . . ?
C13 C1 Ir 114.2(7) . . ?
C3 C2 C1 119.6(9) . . ?
C2 C3 C4 129.7(9) . . ?
C11 C3 C2 121.5(8) . . ?
C11 C3 C4 108.8(8) . . ?
C5 C4 C3 130.3(9) . . ?
C5 C4 C9 122.6(9) . . ?
C9 C4 C3 107.1(9) . . ?
C4 C5 C6 118.8(10) . . ?
C7 C6 C5 118.6(10) . . ?
C8 C7 C6 122.1(9) . . ?
C7 C8 C9 118.8(9) . . ?
C4 C9 C8 119.1(10) . . ?
C4 C9 C10 112.8(9) . . ?
C8 C9 C10 128.1(9) . . ?
C9 C10 C11 100.5(8) . . ?
C9 C10 C19 113.2(8) . . ?
C9 C10 C25 112.6(8) . . ?
C19 C10 C11 110.9(8) . . ?
C19 C10 C25 109.3(8) . . ?
C25 C10 C11 110.1(7) . . ?
C3 C11 C10 110.7(8) . . ?
C12 C11 C3 121.1(8) . . ?
C12 C11 C10 128.2(9) . . ?
C11 C12 C13 118.3(9) . . ?
C1 C13 C12 121.7(8) . . ?
C1 C13 C14 115.3(8) . . ?
C12 C13 C14 123.0(9) . . ?
N C14 C13 114.3(9) . . ?
N C14 C15 119.9(9) . . ?
C15 C14 C13 125.8(9) . . ?
C16 C15 C14 119.0(10) . . ?
F C16 C15 119.1(9) . . ?
F C16 C17 119.4(9) . . ?
C15 C16 C17 121.5(10) . . ?
C16 C17 C18 117.7(9) . . ?
N C18 C17 124.1(9) . . ?
C10 C19 C20 116.3(8) . . ?
C21 C20 C19 113.2(8) . . ?
C22 C21 C20 115.3(9) . . ?
C21 C22 C23 113.8(9) . . ?
C24 C23 C22 115.2(10) . . ?
C26 C25 C10 115.1(9) . . ?
C27 C26 C25 115.1(10) . . ?
C28 C27 C26 114.7(12) . . ?
C27 C28 C29 118.9(13) . . ?
C30 C29 C28 107.6(17) . . ?
C32 C31 C36 120.0 . . ?
C32 C31 Cl2 122.7(17) . . ?
C36 C31 Cl2 116.8(17) . . ?
C33 C32 C31 120.0 . . ?
C34 C33 C32 120.0 . . ?
C33 C34 C35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C35 C36 C31 120.0 . . ?

_iucr_refine_instructions_details 
;
TITL 08srv375 in Fddd
CELL 0.71073 21.9751 25.4777 40.8424 90 90 90
ZERR 32 0.002 0.0022 0.0035 0 0 0
LATT 4
SYMM 0.75-X,0.75-Y,+Z
SYMM 0.75-X,+Y,0.75-Z
SYMM +X,0.75-Y,0.75-Z
SFAC C H Cl F Ir N
UNIT 1032 1180 28 32 16 32
SADI 0.01 C28 C29 C29 C30
L.S. 6
PLAN 5
TEMP -153
BOND
fmap 2
acta
REM <HKL>I:/andrei/datasets/08srv375/work/sad.hkl</HKL>
WGHT 0.044 8
FVAR 0.03772
Ir 5 0.37500 0.30289 0.37500 10.50000 0.03546 0.04333 0.01900 =
0.00000 0.00300 0.00000
Cl1 3 0.37500 0.37500 0.41646 10.50000 0.04625 0.04499 0.02189 =
-0.00000 0.00000 0.00252
F 4 0.65078 0.27787 0.38538 11.00000 0.03648 0.11350 0.05417 =
0.00603 0.00692 0.00543
N 6 0.46656 0.29751 0.37604 11.00000 0.05849 0.04067 0.01778 =
-0.00394 0.00660 -0.00072
C1 1 0.38261 0.25139 0.41104 11.00000 0.03730 0.04650 0.02096 =
-0.01373 -0.00353 0.01355
C2 1 0.33573 0.22927 0.43019 11.00000 0.03188 0.05780 0.02087 =
0.00048 0.01530 0.00062
AFIX 3
H2 2 0.29431 0.23595 0.42503 11.00000 -1.20000
AFIX 0
C3 1 0.35096 0.19770 0.45675 11.00000 0.04683 0.03706 0.02593 =
-0.00075 0.00295 0.00012
C4 1 0.31015 0.17168 0.48131 11.00000 0.05157 0.03368 0.02879 =
-0.00625 0.00266 0.00062
C5 1 0.24792 0.17278 0.48419 11.00000 0.05092 0.04440 0.02968 =
0.00198 0.00433 -0.01230
AFIX 3
H5 2 0.22434 0.19365 0.46969 11.00000 -1.20000
AFIX 0
C6 1 0.22100 0.14248 0.50898 11.00000 0.05684 0.05592 0.03327 =
-0.00175 0.01574 -0.01559
AFIX 3
H6 2 0.17812 0.14313 0.51191 11.00000 -1.20000
AFIX 0
C7 1 0.25794 0.11156 0.52886 11.00000 0.08559 0.03959 0.02762 =
0.00777 0.01017 -0.01345
AFIX 3
H7 2 0.23971 0.09007 0.54511 11.00000 -1.20000
AFIX 0
C8 1 0.32021 0.11139 0.52577 11.00000 0.06485 0.05489 0.03104 =
0.00487 0.00404 0.00127
AFIX 3
H8 2 0.34473 0.09030 0.53970 11.00000 -1.20000
AFIX 0
C9 1 0.34706 0.14293 0.50187 11.00000 0.05138 0.04791 0.02421 =
-0.00114 0.00169 0.00412
C10 1 0.41352 0.14927 0.49421 11.00000 0.05127 0.04279 0.03639 =
-0.00021 -0.00123 0.00275
C11 1 0.41051 0.18630 0.46447 11.00000 0.03765 0.04029 0.02368 =
-0.00568 0.00455 0.00020
C12 1 0.45738 0.20646 0.44648 11.00000 0.03537 0.04973 0.03506 =
-0.00516 0.00191 0.00568
AFIX 3
H12 2 0.49838 0.19766 0.45145 11.00000 -1.20000
AFIX 0
C13 1 0.44348 0.24041 0.42002 11.00000 0.04726 0.03815 0.02638 =
-0.00417 0.01007 -0.00168
C14 1 0.48956 0.26536 0.40021 11.00000 0.03968 0.04479 0.03078 =
-0.01600 0.00508 0.00129
C15 1 0.55285 0.25908 0.40368 11.00000 0.03674 0.05862 0.03777 =
-0.00324 0.00036 0.00455
AFIX 3
H15 2 0.56894 0.23742 0.42055 11.00000 -1.20000
AFIX 0
C16 1 0.59035 0.28287 0.38201 11.00000 0.03776 0.06146 0.04188 =
-0.01347 0.00558 0.00784
C17 1 0.56830 0.31321 0.35712 11.00000 0.03744 0.06151 0.04190 =
-0.00861 0.01342 -0.01134
AFIX 3
H17 2 0.59460 0.32809 0.34115 11.00000 -1.20000
AFIX 0
C18 1 0.50657 0.32023 0.35532 11.00000 0.04757 0.04987 0.02260 =
-0.00150 0.00907 -0.01004
AFIX 3
H18 2 0.49079 0.34233 0.33862 11.00000 -1.20000
AFIX 0
C19 1 0.44935 0.17429 0.52206 11.00000 0.05735 0.05524 0.03151 =
0.00511 -0.00251 0.00131
AFIX 3
H19a 2 0.49255 0.17672 0.51533 11.00000 -1.20000
H19b 2 0.44739 0.15043 0.54116 11.00000 -1.20000
AFIX 0
C20 1 0.42758 0.22928 0.53321 11.00000 0.05441 0.04706 0.03598 =
0.00725 0.00003 -0.00440
AFIX 3
H20a 2 0.38644 0.22623 0.54287 11.00000 -1.20000
H20b 2 0.42446 0.25221 0.51370 11.00000 -1.20000
AFIX 0
C21 1 0.47029 0.25460 0.55841 11.00000 0.06150 0.06637 0.04111 =
-0.00813 0.00217 -0.00131
AFIX 3
H21a 2 0.47636 0.22985 0.57680 11.00000 -1.20000
H21b 2 0.51045 0.25996 0.54790 11.00000 -1.20000
AFIX 0
C22 1 0.44928 0.30551 0.57180 11.00000 0.06132 0.06506 0.03972 =
-0.00299 0.00244 -0.00205
AFIX 3
H22a 2 0.41057 0.29982 0.58368 11.00000 -1.20000
H22b 2 0.44071 0.32973 0.55341 11.00000 -1.20000
AFIX 0
C23 1 0.49412 0.33137 0.59481 11.00000 0.07269 0.08054 0.06609 =
-0.01479 -0.00124 -0.00681
AFIX 3
H23a 2 0.50466 0.30622 0.61240 11.00000 -1.20000
H23b 2 0.53191 0.33888 0.58249 11.00000 -1.20000
AFIX 0
C24 1 0.47279 0.38138 0.61082 11.00000 0.11955 0.06241 0.07170 =
-0.01915 0.00743 -0.02274
AFIX 7
H24a 2 0.49793 0.38882 0.63012 11.00000 -1.50000
H24b 2 0.43010 0.37793 0.61756 11.00000 -1.50000
H24c 2 0.47656 0.41050 0.59514 11.00000 -1.50000
AFIX 0
C25 1 0.44401 0.09736 0.48455 11.00000 0.06092 0.04428 0.04012 =
-0.00004 -0.00926 0.00254
AFIX 3
H25a 2 0.48631 0.10524 0.47781 11.00000 -1.20000
H25b 2 0.44590 0.07402 0.50389 11.00000 -1.20000
AFIX 0
C26 1 0.41237 0.06773 0.45698 11.00000 0.06256 0.04923 0.06542 =
0.00238 0.00630 0.00990
AFIX 3
H26a 2 0.40539 0.09283 0.43888 11.00000 -1.20000
H26b 2 0.37202 0.05602 0.46486 11.00000 -1.20000
AFIX 0
C27 1 0.44715 0.02050 0.44399 11.00000 0.09475 0.08014 0.07517 =
-0.02677 0.00534 0.00438
AFIX 3
H27a 2 0.48532 0.03285 0.43368 11.00000 -1.20000
H27b 2 0.45851 -0.00260 0.46251 11.00000 -1.20000
AFIX 0
C28 1 0.41374 -0.01085 0.41883 11.00000 0.10706 0.09707 0.06892 =
-0.02698 -0.00130 -0.02960
AFIX 3
H28a 2 0.39327 0.01342 0.40344 11.00000 -1.20000
H28b 2 0.38156 -0.03061 0.43051 11.00000 -1.20000
AFIX 0
C29 1 0.44888 -0.04873 0.39818 11.00000 0.13481 0.13857 0.15736 =
-0.05813 -0.01430 0.01338
AFIX 23
H29a 2 0.42190 -0.06436 0.38139 11.00000 -1.20000
H29b 2 0.48246 -0.03025 0.38687 11.00000 -1.20000
AFIX 0
C30 1 0.47365 -0.09020 0.41940 11.00000 0.25348 0.11537 0.16758 =
0.01012 -0.09187 0.06115
AFIX 33
H30a 2 0.49690 -0.11519 0.40613 11.00000 -1.50000
H30b 2 0.44015 -0.10858 0.43033 11.00000 -1.50000
H30c 2 0.50041 -0.07447 0.43590 11.00000 -1.50000
AFIX 0
PART -1
AFIX 66
C31 1 0.62807 0.15397 0.47397 10.37500 0.07206
C32 1 0.61210 0.13361 0.44359 10.37500 0.12282
AFIX 43
H32 2 0.61062 0.15591 0.42496 10.37500 -1.20000
AFIX 0
AFIX 65
C33 1 0.59828 0.08060 0.44045 10.37500 0.12232
AFIX 43
H33 2 0.58736 0.06668 0.41969 10.37500 -1.20000
AFIX 0
AFIX 65
C34 1 0.60044 0.04797 0.46770 10.37500 0.15410
AFIX 43
H34 2 0.59099 0.01174 0.46556 10.37500 -1.20000
AFIX 0
AFIX 65
C35 1 0.61641 0.06833 0.49808 10.37500 0.09936
AFIX 43
H35 2 0.61788 0.04603 0.51670 10.37500 -1.20000
AFIX 0
AFIX 65
C36 1 0.63022 0.12133 0.50122 10.37500 0.08386
AFIX 43
H36 2 0.64114 0.13525 0.52198 10.37500 -1.20000
AFIX 0
Cl2 3 0.63392 0.21833 0.48048 10.37500 0.10467
HKLF 4
END
;

#===END

data_2e
_database_code_depnum_ccdc_archive 'CCDC 869123'
#TrackingRef '- Mhamedi.cif'

_audit_creation_date             2012-02-20
_audit_creation_method           
;
Olex2 1.1-beta
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C124 H152 Cl2 Ir2 N4 O4,2(C6 H5 Cl),3(C5 H12)'
_chemical_formula_sum            'C151 H198 Cl4 Ir2 N4 O4'
_chemical_formula_weight         2659.33
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.2668(8)
_cell_length_b                   19.4756(9)
_cell_length_c                   22.8218(11)
_cell_angle_alpha                105.980(6)
_cell_angle_beta                 101.103(6)
_cell_angle_gamma                91.648(7)
_cell_volume                     6794.9(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9679
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.989
_cell_measurement_theta_min      2.434
_exptl_absorpt_coefficient_mu    2.089
_exptl_absorpt_correction_T_max  0.8752
_exptl_absorpt_correction_T_min  0.4172
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
SADABS-2009/1 was used for absorption correction.
R(int) was 0.0547 before and 0.0429 after correction.
The Ratio of minimum to maximum transmission is 0.4767.
The \l/2 correction factor is 0.0015.
;

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 1.00 0.0350
0.00 1.00 -1.00 0.0350
0.00 0.00 1.00 0.0600
3.00 0.00 -1.00 0.2200
-3.00 0.00 1.00 0.2200
0.00 0.00 -1.00 0.0800

_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2772
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_exptl_special_details           
;
The data collection nominally covered a full sphere of reciprocal space by
a combination of 5 sets of \w scans each set at different \f and/or
2\q angles and each scan (10 s exposure) covering -0.3\% in \w.
The crystal to detector distance was 4.84 cm.
;
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            116210
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         0.95
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           35.0
_diffrn_source_power             1.75
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_number_gt                30569
_reflns_number_total             39645
_reflns_threshold_expression     I>2\s(I)
_computing_cell_refinement       'SAINT v7.46A (Bruker, 2008)'
_computing_data_collection       'SMART v5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT v7.46A (Bruker, 2008)'
_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  
;
XH, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.678
_refine_diff_density_min         -1.541
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1527
_refine_ls_number_reflns         39645
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0406P)^2^+6.8162P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0888
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.
C(30) with attached hydrogens is disordered between 2 positions in a
3:2 ratio, C(90) between 2 positions in a 2:1 ratio. One chlorobenzene
molecule [Cl(4) and C(127) to C(132)] is disordered in a 3:1 ratio between
2 orientations differing by a 30\% rotation of the molecule within its own
plane, the minor position was refined as rigid body (AFIX 66). All three
pentane molecules are disordered, in two of them the disorder was resolved
thus: the C(138)C(139)C(140)c(141) chain is disordered between 2
conformations in a 3:1 ratio, C(135) and C(136) are disordered between 2
positions each, in a 2:1 ratio. The chaotic disorder of the third pentane
molecules could not be rationalised and was approximated by an arbitrary
set of part-occupied atomic positions, C(143) to C(153).
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.668264(6) 0.205139(5) 0.258534(4) 0.01705(3) Uani 1 1 d . . .
Ir2 Ir 0.748263(6) 0.396449(5) 0.332890(4) 0.01751(3) Uani 1 1 d . . .
Cl1 Cl 0.67172(4) 0.30025(3) 0.35824(3) 0.02081(12) Uani 1 1 d . . .
Cl2 Cl 0.76010(4) 0.29769(3) 0.23791(3) 0.02057(12) Uani 1 1 d . . .
O1 O 0.34119(13) 0.28858(13) 0.11745(11) 0.0334(5) Uani 1 1 d . . .
O2 O 1.00112(14) 0.09173(15) 0.35721(11) 0.0430(6) Uani 1 1 d . . .
O3 O 0.42666(13) 0.48229(13) 0.18723(11) 0.0348(5) Uani 1 1 d . . .
O4 O 1.07423(12) 0.33764(12) 0.49388(9) 0.0276(4) Uani 1 1 d . . .
N1 N 0.56237(14) 0.23636(12) 0.21178(10) 0.0188(4) Uani 1 1 d . . .
N2 N 0.77205(13) 0.16424(12) 0.29839(10) 0.0187(4) Uani 1 1 d . . .
N3 N 0.63934(14) 0.42524(12) 0.28782(10) 0.0191(4) Uani 1 1 d . . .
N4 N 0.85960(14) 0.37835(12) 0.38347(10) 0.0192(4) Uani 1 1 d . . .
C01 C 0.2621(2) 0.2702(2) 0.13034(18) 0.0427(9) Uani 1 1 d . . .
H01A H 0.2170 0.2886 0.1052 0.064 Uiso 1 1 d R . .
H01B H 0.2627 0.2915 0.1747 0.064 Uiso 1 1 d R . .
H01C H 0.2522 0.2180 0.1199 0.064 Uiso 1 1 d R . .
C02 C 1.0437(2) 0.1189(2) 0.42145(18) 0.0507(10) Uani 1 1 d . . .
H02A H 1.1009 0.1038 0.4265 0.076 Uiso 1 1 d R . .
H02B H 1.0129 0.1000 0.4474 0.076 Uiso 1 1 d R . .
H02C H 1.0460 0.1714 0.4343 0.076 Uiso 1 1 d R . .
C03 C 0.4328(2) 0.5224(2) 0.14445(18) 0.0456(9) Uani 1 1 d . . .
H03A H 0.4669 0.4982 0.1152 0.068 Uiso 1 1 d R . .
H03B H 0.4595 0.5706 0.1674 0.068 Uiso 1 1 d R . .
H03C H 0.3765 0.5262 0.1214 0.068 Uiso 1 1 d R . .
C04 C 1.09765(19) 0.37519(18) 0.55914(14) 0.0309(7) Uani 1 1 d . . .
H04A H 1.1041 0.4269 0.5646 0.046 Uiso 1 1 d R . .
H04B H 1.1511 0.3596 0.5771 0.046 Uiso 1 1 d R . .
H04C H 1.0539 0.3647 0.5804 0.046 Uiso 1 1 d R . .
C1 C 0.58130(16) 0.14860(14) 0.28052(12) 0.0198(5) Uani 1 1 d . . .
C2 C 0.59255(17) 0.09970(14) 0.31618(13) 0.0218(5) Uani 1 1 d . . .
H2 H 0.6472 0.0862 0.3292 0.026 Uiso 1 1 d R . .
C3 C 0.52409(17) 0.07102(15) 0.33241(13) 0.0221(5) Uani 1 1 d . . .
C4 C 0.51921(18) 0.01926(15) 0.36815(13) 0.0241(5) Uani 1 1 d . . .
C5 C 0.5822(2) -0.01533(16) 0.39598(15) 0.0294(6) Uani 1 1 d . . .
H5 H 0.6391 -0.0067 0.3937 0.035 Uiso 1 1 d R . .
C6 C 0.5606(2) -0.06254(18) 0.42741(16) 0.0341(7) Uani 1 1 d . . .
H6 H 0.6029 -0.0863 0.4470 0.041 Uiso 1 1 d R . .
C7 C 0.4769(2) -0.07517(18) 0.43043(16) 0.0346(7) Uani 1 1 d . . .
H7 H 0.4628 -0.1076 0.4521 0.042 Uiso 1 1 d R . .
C8 C 0.4139(2) -0.04130(17) 0.40209(15) 0.0313(6) Uani 1 1 d . . .
H8 H 0.3570 -0.0507 0.4041 0.038 Uiso 1 1 d R . .
C9 C 0.43470(18) 0.00658(15) 0.37096(13) 0.0256(6) Uani 1 1 d . . .
C10 C 0.37813(18) 0.04995(16) 0.33638(14) 0.0254(6) Uani 1 1 d . . .
C11 C 0.44220(17) 0.08979(14) 0.31428(12) 0.0215(5) Uani 1 1 d . . .
C12 C 0.42904(16) 0.13774(14) 0.27983(12) 0.0207(5) Uani 1 1 d . . .
H12 H 0.3742 0.1518 0.2683 0.025 Uiso 1 1 d R . .
C13 C 0.49791(16) 0.16627(14) 0.26236(12) 0.0198(5) Uani 1 1 d . . .
C14 C 0.48821(16) 0.21306(14) 0.22193(12) 0.0194(5) Uani 1 1 d . . .
C15 C 0.41174(17) 0.23011(15) 0.19185(13) 0.0226(5) Uani 1 1 d . . .
H15 H 0.3604 0.2153 0.2006 0.027 Uiso 1 1 d R . .
C16 C 0.41142(18) 0.26909(16) 0.14929(13) 0.0247(6) Uani 1 1 d . . .
C17 C 0.48785(17) 0.28980(15) 0.13712(13) 0.0236(5) Uani 1 1 d . . .
H17 H 0.4891 0.3146 0.1068 0.028 Uiso 1 1 d R . .
C18 C 0.56081(17) 0.27342(15) 0.16931(12) 0.0225(5) Uani 1 1 d . . .
H18 H 0.6128 0.2883 0.1615 0.027 Uiso 1 1 d R . .
C19 C 0.32930(19) 0.10112(17) 0.37900(14) 0.0291(6) Uani 1 1 d . . .
H19A H 0.2946 0.1282 0.3541 0.035 Uiso 1 1 d R . .
H19B H 0.2903 0.0717 0.3926 0.035 Uiso 1 1 d R . .
C20 C 0.38162(19) 0.15418(16) 0.43674(15) 0.0294(6) Uani 1 1 d . . .
H20A H 0.4197 0.1850 0.4238 0.035 Uiso 1 1 d R . .
H20B H 0.4168 0.1278 0.4622 0.035 Uiso 1 1 d R . .
C21 C 0.3275(2) 0.20107(19) 0.47649(17) 0.0375(7) Uani 1 1 d . . .
H21A H 0.2980 0.2316 0.4525 0.045 Uiso 1 1 d R . .
H21B H 0.2842 0.1697 0.4840 0.045 Uiso 1 1 d R . .
C22 C 0.3751(2) 0.24861(18) 0.53830(17) 0.0391(8) Uani 1 1 d . . .
H22A H 0.4212 0.2776 0.5311 0.047 Uiso 1 1 d R . .
H22B H 0.4010 0.2180 0.5637 0.047 Uiso 1 1 d R . .
C23 C 0.3207(3) 0.2990(2) 0.5747(2) 0.0515(10) Uani 1 1 d . . .
H23A H 0.2953 0.3299 0.5494 0.062 Uiso 1 1 d R . .
H23B H 0.2742 0.2700 0.5814 0.062 Uiso 1 1 d R . .
C24 C 0.3674(3) 0.3457(3) 0.6375(2) 0.0686(14) Uani 1 1 d . . .
H24A H 0.4150 0.3734 0.6318 0.103 Uiso 1 1 d R . .
H24B H 0.3881 0.3160 0.6646 0.103 Uiso 1 1 d R . .
H24C H 0.3293 0.3787 0.6568 0.103 Uiso 1 1 d R . .
C25 C 0.3138(2) 0.00128(17) 0.28017(15) 0.0325(7) Uani 1 1 d . . .
H25A H 0.2694 -0.0186 0.2966 0.039 Uiso 1 1 d R . .
H25B H 0.2867 0.0318 0.2551 0.039 Uiso 1 1 d R . .
C26 C 0.3461(2) -0.05934(19) 0.23768(17) 0.0402(8) Uani 1 1 d . . .
H26A H 0.3616 -0.0961 0.2595 0.048 Uiso 1 1 d R . .
H26B H 0.3976 -0.0418 0.2273 0.048 Uiso 1 1 d R . .
C27 C 0.2820(3) -0.0937(2) 0.17794(18) 0.0470(9) Uani 1 1 d . . .
H27A H 0.2725 -0.0586 0.1536 0.056 Uiso 1 1 d R . .
H27B H 0.2280 -0.1047 0.1887 0.056 Uiso 1 1 d R . .
C28 C 0.3085(3) -0.1622(2) 0.1364(2) 0.0602(12) Uani 1 1 d . B .
H28A H 0.2688 -0.1755 0.0955 0.072 Uiso 1 1 d R . .
H28B H 0.3651 -0.1522 0.1291 0.072 Uiso 1 1 d R . .
C29 C 0.3075(4) -0.2257(3) 0.1622(3) 0.0838(18) Uani 1 1 d . . .
H29A H 0.3274 -0.2667 0.1336 0.101 Uiso 0.60 1 calc PR A 1
H29B H 0.3478 -0.2138 0.2028 0.101 Uiso 0.60 1 calc PR A 1
H29C H 0.3451 -0.2104 0.2040 0.101 Uiso 0.40 1 calc PR A 2
H29D H 0.2499 -0.2321 0.1693 0.101 Uiso 0.40 1 calc PR A 2
C30A C 0.2269(7) -0.2476(6) 0.1711(5) 0.099(3) Uiso 0.60 1 d P B 1
H30A H 0.2089 -0.2113 0.2042 0.149 Uiso 0.60 1 d PR B 1
H30B H 0.2287 -0.2933 0.1813 0.149 Uiso 0.60 1 d PR B 1
H30C H 0.1869 -0.2538 0.1315 0.149 Uiso 0.60 1 d PR B 1
C30B C 0.3293(10) -0.2982(8) 0.1316(7) 0.090(4) Uiso 0.40 1 d P B 2
H30D H 0.2865 -0.3174 0.0933 0.135 Uiso 0.40 1 d PR B 2
H30E H 0.3290 -0.3297 0.1585 0.135 Uiso 0.40 1 d PR B 2
H30F H 0.3847 -0.2956 0.1212 0.135 Uiso 0.40 1 d PR B 2
C31 C 0.68649(16) 0.13165(14) 0.18280(12) 0.0196(5) Uani 1 1 d . . .
C32 C 0.63827(17) 0.11320(15) 0.12243(13) 0.0221(5) Uani 1 1 d . . .
H32 H 0.5851 0.1316 0.1143 0.027 Uiso 1 1 d R . .
C33 C 0.66714(18) 0.06752(15) 0.07383(13) 0.0241(6) Uani 1 1 d . . .
C34 C 0.6295(2) 0.04193(16) 0.00695(13) 0.0274(6) Uani 1 1 d . . .
C35 C 0.5535(2) 0.05527(17) -0.02591(14) 0.0319(7) Uani 1 1 d . . .
H35 H 0.5170 0.0858 -0.0052 0.038 Uiso 1 1 d R . .
C36 C 0.5322(2) 0.02238(19) -0.09002(15) 0.0396(8) Uani 1 1 d . . .
H36 H 0.4802 0.0303 -0.1135 0.048 Uiso 1 1 d R . .
C37 C 0.5857(3) -0.02211(19) -0.11996(15) 0.0427(9) Uani 1 1 d . . .
H37 H 0.5705 -0.0440 -0.1637 0.051 Uiso 1 1 d R . .
C38 C 0.6619(3) -0.03478(19) -0.08690(15) 0.0401(8) Uani 1 1 d . . .
H38 H 0.6982 -0.0651 -0.1080 0.048 Uiso 1 1 d R . .
C39 C 0.6846(2) -0.00284(17) -0.02301(14) 0.0314(7) Uani 1 1 d . . .
C40 C 0.7621(2) -0.01000(17) 0.02305(14) 0.0304(6) Uani 1 1 d . . .
C41 C 0.74450(19) 0.03797(15) 0.08405(13) 0.0250(6) Uani 1 1 d . . .
C42 C 0.79299(18) 0.05404(15) 0.14312(13) 0.0239(6) Uani 1 1 d . . .
H42 H 0.8452 0.0340 0.1507 0.029 Uiso 1 1 d R . .
C43 C 0.76452(17) 0.10053(15) 0.19242(12) 0.0213(5) Uani 1 1 d . . .
C44 C 0.81108(17) 0.11901(15) 0.25703(13) 0.0215(5) Uani 1 1 d . . .
C45 C 0.88701(18) 0.09416(17) 0.27799(14) 0.0278(6) Uani 1 1 d . . .
H45 H 0.9136 0.0628 0.2489 0.033 Uiso 1 1 d R . .
C46 C 0.92427(18) 0.11511(17) 0.34123(15) 0.0292(6) Uani 1 1 d . . .
C47 C 0.88159(18) 0.15745(16) 0.38289(14) 0.0268(6) Uani 1 1 d . . .
H47 H 0.9033 0.1702 0.4265 0.032 Uiso 1 1 d R . .
C48 C 0.80638(17) 0.18072(15) 0.35952(13) 0.0234(5) Uani 1 1 d . . .
H48 H 0.7771 0.2099 0.3879 0.028 Uiso 1 1 d R . .
C49 C 0.7695(2) -0.08802(17) 0.02530(15) 0.0347(7) Uani 1 1 d . . .
H49A H 0.7859 -0.1156 -0.0135 0.042 Uiso 1 1 d R . .
H49B H 0.8158 -0.0882 0.0605 0.042 Uiso 1 1 d R . .
C50 C 0.6913(2) -0.12731(18) 0.03197(16) 0.0372(7) Uani 1 1 d . . .
H50A H 0.6473 -0.1349 -0.0063 0.045 Uiso 1 1 d R . .
H50B H 0.6695 -0.0972 0.0673 0.045 Uiso 1 1 d R . .
C51 C 0.7092(2) -0.19978(19) 0.04315(17) 0.0411(8) Uani 1 1 d . . .
H51A H 0.7357 -0.2281 0.0097 0.049 Uiso 1 1 d R . .
H51B H 0.7497 -0.1918 0.0833 0.049 Uiso 1 1 d R . .
C52 C 0.6314(3) -0.2430(2) 0.0448(2) 0.0492(9) Uani 1 1 d . . .
H52A H 0.5910 -0.2512 0.0045 0.059 Uiso 1 1 d R . .
H52B H 0.6047 -0.2144 0.0780 0.059 Uiso 1 1 d R . .
C53 C 0.6484(3) -0.3155(2) 0.0563(2) 0.0615(12) Uani 1 1 d . . .
H53A H 0.5964 -0.3371 0.0631 0.074 Uiso 1 1 d R . .
H53B H 0.6921 -0.3078 0.0948 0.074 Uiso 1 1 d R . .
C54 C 0.6767(4) -0.3682(2) 0.0032(3) 0.0793(17) Uani 1 1 d . . .
H54A H 0.6354 -0.3738 -0.0357 0.119 Uiso 1 1 d R . .
H54B H 0.6820 -0.4149 0.0112 0.119 Uiso 1 1 d R . .
H54C H 0.7314 -0.3495 -0.0008 0.119 Uiso 1 1 d R . .
C55 C 0.8451(2) 0.01624(18) 0.00953(15) 0.0347(7) Uani 1 1 d . . .
H55A H 0.8916 0.0145 0.0440 0.042 Uiso 1 1 d R . .
H55B H 0.8549 -0.0181 -0.0289 0.042 Uiso 1 1 d R . .
C56 C 0.8499(2) 0.09085(19) 0.00169(16) 0.0367(7) Uani 1 1 d . . .
H56A H 0.8309 0.1248 0.0365 0.044 Uiso 1 1 d R . .
H56B H 0.8114 0.0909 -0.0376 0.044 Uiso 1 1 d R . .
C57 C 0.9390(2) 0.1159(2) -0.00007(19) 0.0426(8) Uani 1 1 d . . .
H57A H 0.9758 0.1203 0.0410 0.051 Uiso 1 1 d R . .
H57B H 0.9600 0.0787 -0.0316 0.051 Uiso 1 1 d R . .
C58 C 0.9479(2) 0.1864(2) -0.0147(2) 0.0483(9) Uani 1 1 d . . .
H58A H 0.9214 0.2228 0.0136 0.058 Uiso 1 1 d R . .
H58B H 0.9173 0.1807 -0.0579 0.058 Uiso 1 1 d R . .
C59 C 1.0389(3) 0.2126(3) -0.0086(3) 0.0735(15) Uani 1 1 d . . .
H59A H 1.0656 0.1755 -0.0361 0.088 Uiso 1 1 d R . .
H59B H 1.0690 0.2191 0.0348 0.088 Uiso 1 1 d R . .
C60 C 1.0494(4) 0.2820(3) -0.0253(4) 0.099(2) Uani 1 1 d . . .
H60A H 1.0256 0.2751 -0.0698 0.148 Uiso 1 1 d R . .
H60B H 1.1095 0.2980 -0.0165 0.148 Uiso 1 1 d R . .
H60C H 1.0202 0.3189 -0.0003 0.148 Uiso 1 1 d R . .
C61 C 0.79630(17) 0.47038(14) 0.30037(12) 0.0199(5) Uani 1 1 d . . .
C62 C 0.88056(17) 0.49627(15) 0.31036(12) 0.0220(5) Uani 1 1 d . . .
H62 H 0.9230 0.4789 0.3361 0.026 Uiso 1 1 d R . .
C63 C 0.90235(17) 0.54786(15) 0.28296(13) 0.0226(5) Uani 1 1 d . . .
C64 C 0.98432(18) 0.58550(16) 0.28851(14) 0.0261(6) Uani 1 1 d . . .
C65 C 1.06318(19) 0.58132(18) 0.32313(16) 0.0322(7) Uani 1 1 d . . .
H65 H 1.0708 0.5489 0.3478 0.039 Uiso 1 1 d R . .
C66 C 1.1309(2) 0.6254(2) 0.32092(18) 0.0398(8) Uani 1 1 d . . .
H66 H 1.1850 0.6236 0.3449 0.048 Uiso 1 1 d R . .
C67 C 1.1201(2) 0.6717(2) 0.2843(2) 0.0467(9) Uani 1 1 d . . .
H67 H 1.1670 0.7012 0.2831 0.056 Uiso 1 1 d R . .
C68 C 1.0416(2) 0.6760(2) 0.24962(19) 0.0418(8) Uani 1 1 d . . .
H68 H 1.0347 0.7075 0.2242 0.050 Uiso 1 1 d R . .
C69 C 0.9734(2) 0.63305(17) 0.25216(16) 0.0315(7) Uani 1 1 d . . .
C70 C 0.88088(19) 0.63148(17) 0.22150(15) 0.0289(6) Uani 1 1 d . . .
C71 C 0.84195(18) 0.57446(15) 0.24417(13) 0.0241(6) Uani 1 1 d . . .
C72 C 0.75859(18) 0.54882(15) 0.23258(13) 0.0241(6) Uani 1 1 d . . .
H72 H 0.7170 0.5664 0.2064 0.029 Uiso 1 1 d R . .
C73 C 0.73596(16) 0.49712(15) 0.26016(12) 0.0211(5) Uani 1 1 d . . .
C74 C 0.64866(16) 0.47069(14) 0.25326(12) 0.0199(5) Uani 1 1 d . . .
C75 C 0.57881(18) 0.49123(16) 0.21791(13) 0.0246(6) Uani 1 1 d . . .
H75 H 0.5863 0.5213 0.1925 0.029 Uiso 1 1 d R . .
C76 C 0.49837(17) 0.46790(16) 0.22034(13) 0.0255(6) Uani 1 1 d . . .
C77 C 0.48960(17) 0.42584(16) 0.25982(14) 0.0257(6) Uani 1 1 d . . .
H77 H 0.4355 0.4118 0.2648 0.031 Uiso 1 1 d R . .
C78 C 0.56064(17) 0.40507(15) 0.29150(13) 0.0231(5) Uani 1 1 d . . .
H78 H 0.5541 0.3750 0.3170 0.028 Uiso 1 1 d R . .
C79 C 0.8460(2) 0.70479(17) 0.24505(16) 0.0344(7) Uani 1 1 d . . .
H79A H 0.8707 0.7392 0.2270 0.041 Uiso 1 1 d R . .
H79B H 0.7845 0.6993 0.2287 0.041 Uiso 1 1 d R . .
C80 C 0.8627(2) 0.73737(18) 0.31535(17) 0.0386(8) Uani 1 1 d . . .
H80A H 0.9242 0.7448 0.3319 0.046 Uiso 1 1 d R . .
H80B H 0.8392 0.7028 0.3338 0.046 Uiso 1 1 d R . .
C81 C 0.8242(2) 0.80821(19) 0.33580(18) 0.0411(8) Uani 1 1 d . . .
H81A H 0.8391 0.8396 0.3112 0.049 Uiso 1 1 d R . .
H81B H 0.7622 0.7991 0.3260 0.049 Uiso 1 1 d R . .
C82 C 0.8518(3) 0.8472(2) 0.4045(2) 0.0495(10) Uani 1 1 d . . .
H82A H 0.9135 0.8582 0.4137 0.059 Uiso 1 1 d R . .
H82B H 0.8397 0.8147 0.4290 0.059 Uiso 1 1 d R . .
C83 C 0.8116(3) 0.9177(2) 0.4269(2) 0.0527(10) Uani 1 1 d . . .
H83A H 0.7497 0.9078 0.4149 0.063 Uiso 1 1 d R . .
H83B H 0.8273 0.9352 0.4729 0.063 Uiso 1 1 d R . .
C84 C 0.8371(4) 0.9749(3) 0.4002(3) 0.094(2) Uani 1 1 d . . .
H84A H 0.8204 0.9584 0.3545 0.142 Uiso 1 1 d R . .
H84B H 0.8983 0.9856 0.4125 0.142 Uiso 1 1 d R . .
H84C H 0.8096 1.0183 0.4160 0.142 Uiso 1 1 d R . .
C85 C 0.8662(2) 0.61010(18) 0.14986(16) 0.0349(7) Uani 1 1 d . . .
H85A H 0.8051 0.6086 0.1331 0.042 Uiso 1 1 d R . .
H85B H 0.8944 0.6482 0.1377 0.042 Uiso 1 1 d R . .
C86 C 0.8965(2) 0.53898(19) 0.11898(16) 0.0369(7) Uani 1 1 d . . .
H86A H 0.9585 0.5414 0.1319 0.044 Uiso 1 1 d R . .
H86B H 0.8721 0.5007 0.1330 0.044 Uiso 1 1 d R . .
C87 C 0.8725(3) 0.5199(2) 0.04856(17) 0.0466(9) Uani 1 1 d . . .
H87A H 0.8993 0.5574 0.0349 0.056 Uiso 1 1 d R . .
H87B H 0.8108 0.5208 0.0363 0.056 Uiso 1 1 d R . .
C88 C 0.8974(3) 0.4479(2) 0.01426(19) 0.0530(10) Uani 1 1 d . D .
H88A H 0.9587 0.4458 0.0280 0.064 Uiso 1 1 d R . .
H88B H 0.8680 0.4100 0.0259 0.064 Uiso 1 1 d R . .
C89 C 0.8757(4) 0.4312(3) -0.0558(2) 0.0747(15) Uani 1 1 d . . .
H89A H 0.9093 0.4661 -0.0680 0.090 Uiso 0.67 1 calc PR C 1
H89B H 0.8933 0.3830 -0.0739 0.090 Uiso 0.67 1 calc PR C 1
H89C H 0.8150 0.4369 -0.0670 0.090 Uiso 0.33 1 calc PR C 2
H89D H 0.9055 0.4699 -0.0661 0.090 Uiso 0.33 1 calc PR C 2
C90A C 0.7903(5) 0.4325(5) -0.0827(4) 0.081(2) Uiso 0.67 1 d P D 1
H90A H 0.7558 0.4067 -0.0634 0.122 Uiso 0.67 1 d PR D 1
H90B H 0.7795 0.4094 -0.1277 0.122 Uiso 0.67 1 d PR D 1
H90C H 0.7761 0.4823 -0.0748 0.122 Uiso 0.67 1 d PR D 1
C90B C 0.8893(9) 0.3686(8) -0.0960(7) 0.060(3) Uiso 0.33 1 d P D 2
H90D H 0.9452 0.3725 -0.1056 0.090 Uiso 0.33 1 d PR D 2
H90E H 0.8465 0.3565 -0.1348 0.090 Uiso 0.33 1 d PR D 2
H90F H 0.8864 0.3310 -0.0753 0.090 Uiso 0.33 1 d PR D 2
C91 C 0.74498(16) 0.46357(15) 0.41565(12) 0.0198(5) Uani 1 1 d . . .
C92 C 0.67842(17) 0.50317(15) 0.43139(13) 0.0231(5) Uani 1 1 d . . .
H92 H 0.6311 0.5038 0.3998 0.028 Uiso 1 1 d R . .
C93 C 0.68088(16) 0.54135(15) 0.49263(13) 0.0217(5) Uani 1 1 d . . .
C94 C 0.61733(17) 0.58321(15) 0.51995(13) 0.0227(5) Uani 1 1 d . . .
C95 C 0.53630(19) 0.59165(17) 0.49188(15) 0.0302(6) Uani 1 1 d . . .
H95 H 0.5155 0.5697 0.4486 0.036 Uiso 1 1 d R . .
C96 C 0.48655(19) 0.63346(19) 0.52826(16) 0.0345(7) Uani 1 1 d . . .
H96 H 0.4309 0.6401 0.5097 0.041 Uiso 1 1 d R . .
C97 C 0.51745(19) 0.66540(17) 0.59142(16) 0.0323(7) Uani 1 1 d . . .
H97 H 0.4834 0.6948 0.6157 0.039 Uiso 1 1 d R . .
C98 C 0.59792(18) 0.65485(16) 0.61968(14) 0.0272(6) Uani 1 1 d . . .
H98 H 0.6183 0.6754 0.6632 0.033 Uiso 1 1 d R . .
C99 C 0.64850(17) 0.61402(15) 0.58341(13) 0.0227(5) Uani 1 1 d . . .
C100 C 0.73675(16) 0.59187(15) 0.60287(13) 0.0222(5) Uani 1 1 d . . .
C101 C 0.75036(17) 0.54394(15) 0.54058(13) 0.0219(5) Uani 1 1 d . . .
C102 C 0.81757(17) 0.50490(15) 0.52655(13) 0.0218(5) Uani 1 1 d . . .
H102 H 0.8654 0.5061 0.5583 0.026 Uiso 1 1 d R . .
C103 C 0.81416(16) 0.46348(14) 0.46458(12) 0.0198(5) Uani 1 1 d . . .
C104 C 0.87819(16) 0.41556(14) 0.44539(12) 0.0197(5) Uani 1 1 d . . .
C105 C 0.95061(16) 0.40523(15) 0.48462(13) 0.0213(5) Uani 1 1 d . . .
H105 H 0.9634 0.4321 0.5273 0.026 Uiso 1 1 d R . .
C106 C 1.00420(17) 0.35513(15) 0.46074(13) 0.0223(5) Uani 1 1 d . . .
C107 C 0.98490(17) 0.31852(15) 0.39736(13) 0.0234(5) Uani 1 1 d . . .
H107 H 1.0209 0.2850 0.3795 0.028 Uiso 1 1 d R . .
C108 C 0.91324(17) 0.33177(15) 0.36104(13) 0.0226(5) Uani 1 1 d . . .
H108 H 0.9007 0.3067 0.3179 0.027 Uiso 1 1 d R . .
C109 C 0.73761(18) 0.55005(16) 0.65137(13) 0.0254(6) Uani 1 1 d . . .
H10A H 0.7962 0.5398 0.6656 0.030 Uiso 1 1 d R . .
H10B H 0.7190 0.5808 0.6880 0.030 Uiso 1 1 d R . .
C110 C 0.6820(2) 0.47964(17) 0.62734(15) 0.0314(6) Uani 1 1 d . . .
H11A H 0.6262 0.4883 0.6056 0.038 Uiso 1 1 d R . .
H11B H 0.7072 0.4453 0.5964 0.038 Uiso 1 1 d R . .
C111 C 0.6698(2) 0.44573(17) 0.67788(15) 0.0330(7) Uani 1 1 d . . .
H11C H 0.7248 0.4480 0.7063 0.040 Uiso 1 1 d R . .
H11D H 0.6319 0.4737 0.7025 0.040 Uiso 1 1 d R . .
C112 C 0.6333(2) 0.36795(18) 0.65151(16) 0.0349(7) Uani 1 1 d . . .
H11E H 0.5777 0.3664 0.6240 0.042 Uiso 1 1 d R . .
H11F H 0.6703 0.3409 0.6254 0.042 Uiso 1 1 d R . .
C113 C 0.6229(3) 0.3308(2) 0.69973(19) 0.0536(11) Uani 1 1 d . . .
H11G H 0.5784 0.3523 0.7212 0.064 Uiso 1 1 d R . .
H11H H 0.6760 0.3386 0.7313 0.064 Uiso 1 1 d R . .
C114 C 0.5977(4) 0.2512(3) 0.6714(2) 0.0766(16) Uani 1 1 d . . .
H11I H 0.5428 0.2431 0.6426 0.115 Uiso 1 1 d R . .
H11J H 0.5948 0.2289 0.7047 0.115 Uiso 1 1 d R . .
H11K H 0.6403 0.2298 0.6486 0.115 Uiso 1 1 d R . .
C115 C 0.80435(18) 0.65642(16) 0.62661(13) 0.0254(6) Uani 1 1 d . . .
H11L H 0.8602 0.6379 0.6348 0.031 Uiso 1 1 d R . .
H11M H 0.8035 0.6792 0.5927 0.031 Uiso 1 1 d R . .
C116 C 0.7955(2) 0.71435(17) 0.68549(15) 0.0334(7) Uani 1 1 d . . .
H11N H 0.7389 0.7318 0.6783 0.040 Uiso 1 1 d R . .
H11O H 0.7996 0.6926 0.7202 0.040 Uiso 1 1 d R . .
C117 C 0.8603(2) 0.77798(17) 0.70447(15) 0.0321(7) Uani 1 1 d . . .
H11P H 0.8553 0.8007 0.6702 0.039 Uiso 1 1 d R . .
H11Q H 0.9170 0.7606 0.7109 0.039 Uiso 1 1 d R . .
C118 C 0.8511(2) 0.83421(18) 0.76370(15) 0.0327(7) Uani 1 1 d . . .
H11R H 0.8586 0.8119 0.7982 0.039 Uiso 1 1 d R . .
H11S H 0.7933 0.8496 0.7579 0.039 Uiso 1 1 d R . .
C119 C 0.9133(3) 0.9000(2) 0.78240(18) 0.0505(10) Uani 1 1 d . . .
H11T H 0.9036 0.9242 0.7491 0.061 Uiso 1 1 d R . .
H11U H 0.9711 0.8846 0.7860 0.061 Uiso 1 1 d R . .
C120 C 0.9068(3) 0.9528(2) 0.84398(19) 0.0565(11) Uani 1 1 d . . .
H12A H 0.8499 0.9686 0.8407 0.085 Uiso 1 1 d R . .
H12B H 0.9477 0.9943 0.8534 0.085 Uiso 1 1 d R . .
H12C H 0.9184 0.9297 0.8775 0.085 Uiso 1 1 d R . .
Cl3 Cl 0.93502(9) 0.20618(13) 0.56210(7) 0.1190(8) Uani 1 1 d . . .
C121 C 0.8303(3) 0.2137(3) 0.53470(19) 0.0584(12) Uani 1 1 d . . .
C122 C 0.7719(4) 0.1515(3) 0.5199(2) 0.0799(17) Uani 1 1 d . . .
H122 H 0.7888 0.1073 0.5260 0.096 Uiso 1 1 d R . .
C123 C 0.6873(3) 0.1616(3) 0.4948(2) 0.0625(13) Uani 1 1 d . . .
H123 H 0.6449 0.1230 0.4835 0.075 Uiso 1 1 d R . .
C124 C 0.6671(3) 0.2261(3) 0.4874(2) 0.0600(12) Uani 1 1 d . . .
H124 H 0.6102 0.2322 0.4715 0.072 Uiso 1 1 d R . .
C125 C 0.7243(3) 0.2814(3) 0.5023(2) 0.0629(12) Uani 1 1 d . . .
H125 H 0.7088 0.3260 0.4962 0.076 Uiso 1 1 d R . .
C126 C 0.8050(3) 0.2743(3) 0.52522(19) 0.0567(11) Uani 1 1 d . . .
H126 H 0.8453 0.3143 0.5356 0.068 Uiso 1 1 d R . .
Cl4A Cl 0.57036(14) 0.43958(12) 0.00431(12) 0.0897(6) Uani 0.75 1 d P E 1
C127 C 0.6288(4) 0.3757(4) 0.0308(3) 0.0445(15) Uiso 0.75 1 d P E 1
C128 C 0.6058(4) 0.3050(5) 0.0019(3) 0.0628(17) Uani 0.75 1 d P E 1
H128 H 0.5595 0.2899 -0.0325 0.075 Uiso 0.75 1 d PR E 1
C129 C 0.6531(7) 0.2546(4) 0.0246(3) 0.0572(19) Uani 0.75 1 d P E 1
H129 H 0.6385 0.2048 0.0056 0.069 Uiso 0.75 1 d PR E 1
C130 C 0.7181(5) 0.2777(6) 0.0727(4) 0.056(2) Uani 0.75 1 d P E 1
H130 H 0.7496 0.2433 0.0876 0.067 Uiso 0.75 1 d PR E 1
C131 C 0.7405(4) 0.3494(4) 0.1015(3) 0.0558(15) Uani 0.75 1 d P E 1
H131 H 0.7868 0.3644 0.1358 0.067 Uiso 0.75 1 d PR E 1
C132 C 0.6956(4) 0.3989(4) 0.0801(3) 0.0485(13) Uani 0.75 1 d P E 1
H132 H 0.7107 0.4487 0.0993 0.058 Uiso 0.75 1 d PR E 1
Cl4B Cl 0.6215(4) 0.4759(3) 0.0556(3) 0.0742(15) Uani 0.25 1 d P F 2
C227 C 0.6430(11) 0.3894(7) 0.0492(9) 0.039(4) Uiso 0.25 1 d PG F 2
C228 C 0.5953(10) 0.3368(12) -0.0011(8) 0.089(11) Uiso 0.25 1 d PG F 2
H228 H 0.5511 0.3497 -0.0289 0.107 Uiso 0.25 1 d PR F 2
C229 C 0.6122(12) 0.2655(10) -0.0109(9) 0.095(10) Uiso 0.25 1 d PR F 2
H229 H 0.5796 0.2296 -0.0453 0.114 Uiso 0.25 1 d PR F 2
C230 C 0.6768(14) 0.2466(7) 0.0297(12) 0.080(13) Uiso 0.25 1 d PR F 2
H230 H 0.6884 0.1979 0.0230 0.096 Uiso 0.25 1 d PR F 2
C231 C 0.7246(11) 0.2991(10) 0.0800(10) 0.047(7) Uiso 0.25 1 d PR F 2
H231 H 0.7687 0.2862 0.1078 0.057 Uiso 0.25 1 d PR F 2
C232 C 0.7076(9) 0.3705(8) 0.0898(7) 0.041(4) Uiso 0.25 1 d PR F 2
H232 H 0.7402 0.4064 0.1242 0.050 Uiso 0.25 1 d PR F 2
C133 C 0.9423(4) 0.2411(5) 0.1677(3) 0.124(3) Uani 1 1 d D G .
H13A H 0.9067 0.2348 0.1264 0.186 Uiso 1 1 d R . .
H13B H 0.9106 0.2227 0.1934 0.186 Uiso 1 1 d R . .
H13C H 0.9922 0.2148 0.1634 0.186 Uiso 1 1 d R . .
C134 C 0.9685(4) 0.3180(5) 0.1985(4) 0.107(2) Uani 1 1 d D . .
H13D H 0.9951 0.3229 0.2425 0.129 Uiso 1 1 d R G .
H13E H 0.9191 0.3465 0.1981 0.129 Uiso 1 1 d R . .
C135 C 1.0327(4) 0.3414(3) 0.1693(3) 0.0496(14) Uani 0.67 1 d PD G 1
H13F H 1.0838 0.3151 0.1724 0.060 Uiso 0.67 1 d PR G 1
H13G H 1.0075 0.3331 0.1246 0.060 Uiso 0.67 1 d PR G 1
C136 C 1.0579(5) 0.4190(4) 0.1976(4) 0.073(2) Uani 0.67 1 d PD G 1
H13H H 1.0795 0.4269 0.2427 0.088 Uiso 0.67 1 d PR G 1
H13I H 1.0067 0.4449 0.1926 0.088 Uiso 0.67 1 d PR G 1
C235 C 1.0040(9) 0.3847(8) 0.1842(8) 0.068(4) Uiso 0.33 1 d PD G 2
H23J H 0.9675 0.3910 0.1464 0.082 Uiso 0.33 1 d PR G 2
H23K H 1.0019 0.4274 0.2193 0.082 Uiso 0.33 1 d PR G 2
C236 C 1.0919(8) 0.3801(7) 0.1744(7) 0.062(4) Uiso 0.33 1 d PD G 2
H23L H 1.1268 0.3669 0.2096 0.074 Uiso 0.33 1 d PR G 2
H23M H 1.0921 0.3413 0.1359 0.074 Uiso 0.33 1 d PR G 2
C137 C 1.1299(4) 0.4464(3) 0.1695(3) 0.102(2) Uani 1 1 d D . .
H13N H 1.1153 0.4310 0.1238 0.153 Uiso 1 1 d R G 1
H13O H 1.1833 0.4282 0.1838 0.153 Uiso 1 1 d R G 1
H13P H 1.1354 0.4989 0.1844 0.153 Uiso 1 1 d R G 1
C138 C 1.1328(5) -0.0470(4) 0.3650(4) 0.076(2) Uiso 0.75 1 d PD H 1
H13T H 1.1474 -0.0064 0.3503 0.114 Uiso 0.75 1 d PR H 1
H13U H 1.1723 -0.0452 0.4038 0.114 Uiso 0.75 1 d PR H 1
H13V H 1.0755 -0.0445 0.3726 0.114 Uiso 0.75 1 d PR H 1
C139 C 1.1382(7) -0.1174(4) 0.3153(4) 0.116(4) Uani 0.75 1 d PD H 1
H13W H 1.1217 -0.1589 0.3290 0.140 Uiso 0.75 1 d PR H 1
H13X H 1.1963 -0.1215 0.3084 0.140 Uiso 0.75 1 d PR H 1
C140 C 1.0742(5) -0.1163(5) 0.2520(4) 0.104(3) Uani 0.75 1 d PD H 1
H14A H 1.0958 -0.0767 0.2381 0.125 Uiso 0.75 1 d PR H 1
H14B H 1.0777 -0.1615 0.2199 0.125 Uiso 0.75 1 d PR H 1
C141 C 0.9819(6) -0.1079(6) 0.2531(5) 0.122(4) Uani 0.75 1 d PD H 1
H14C H 0.9759 -0.0596 0.2799 0.146 Uiso 0.75 1 d PR H 1
H14D H 0.9602 -0.1437 0.2712 0.146 Uiso 0.75 1 d PR H 1
C238 C 1.1203(16) -0.0911(14) 0.4118(10) 0.090(5) Uiso 0.25 1 d PD H 2
H2LA H 1.1369 -0.1396 0.4092 0.136 Uiso 0.25 1 d PR H 2
H2LB H 1.0713 -0.0833 0.4312 0.136 Uiso 0.25 1 d PR H 2
H2LC H 1.1670 -0.0560 0.4369 0.136 Uiso 0.25 1 d PR H 2
C239 C 1.1006(16) -0.0806(17) 0.3441(10) 0.090(5) Uiso 0.25 1 d PD H 2
H2JA H 1.1133 -0.0287 0.3509 0.108 Uiso 0.25 1 d PR H 2
H2JB H 1.1449 -0.1042 0.3236 0.108 Uiso 0.25 1 d PR H 2
C240 C 1.0222(16) -0.0984(17) 0.2915(9) 0.092(9) Uiso 0.25 1 d PD H 2
H2HA H 0.9802 -0.0648 0.3043 0.111 Uiso 0.25 1 d PR H 2
H2HB H 0.9989 -0.1470 0.2887 0.111 Uiso 0.25 1 d PR H 2
C241 C 1.0225(10) -0.1021(14) 0.2229(9) 0.077(6) Uiso 0.25 1 d PD H 2
H2BA H 1.0582 -0.1393 0.2051 0.092 Uiso 0.25 1 d PR H 2
H2BB H 1.0454 -0.0546 0.2225 0.092 Uiso 0.25 1 d PR H 2
C142 C 0.9297(5) -0.1180(4) 0.1876(4) 0.122(3) Uani 1 1 d D . .
H14E H 0.9613 -0.1424 0.1566 0.183 Uiso 0.75 1 d PR H 1
H14F H 0.9170 -0.0710 0.1820 0.183 Uiso 0.75 1 d PR H 1
H14G H 0.8770 -0.1470 0.1822 0.183 Uiso 0.75 1 d PR H 1
H14H H 0.9266 -0.1322 0.1425 0.183 Uiso 0.25 1 d PR H 2
H14I H 0.8991 -0.0754 0.1992 0.183 Uiso 0.25 1 d PR H 2
H14J H 0.9043 -0.1573 0.1992 0.183 Uiso 0.25 1 d PR H 2
C143 C 0.5982(4) -0.2866(3) 0.2132(3) 0.0479(14) Uiso 0.67 1 d P . .
C144 C 0.6714(5) -0.0581(5) 0.2146(4) 0.070(2) Uiso 0.67 1 d P . .
C145 C 0.5857(6) -0.0907(5) 0.2239(4) 0.074(2) Uiso 0.67 1 d P . .
C146 C 0.6135(9) -0.1740(8) 0.2241(6) 0.127(4) Uiso 0.67 1 d P . .
C147 C 0.5586(9) -0.1514(8) 0.2251(6) 0.054(3) Uiso 0.33 1 d P . .
C148 C 0.5921(14) -0.2264(13) 0.2063(10) 0.093(6) Uiso 0.33 1 d P . .
C149 C 0.6923(15) -0.1687(13) 0.2037(11) 0.108(7) Uiso 0.33 1 d P . .
C150 C 0.5471(12) -0.2854(10) 0.2040(8) 0.074(4) Uiso 0.33 1 d P . .
C151 C 0.5531(17) -0.1940(15) 0.2473(12) 0.089(7) Uiso 0.25 1 d P . .
C152 C 0.7041(11) -0.0898(10) 0.2092(8) 0.050(4) Uiso 0.25 1 d P . .
C153 C 0.6373(17) -0.0928(14) 0.2347(12) 0.083(7) Uiso 0.25 1 d P . .

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
Ir1 0.01739(5) 0.01652(5) 0.01704(5) 0.00325(4) 0.00525(4) 0.00251(4)
Ir2 0.01769(5) 0.01663(5) 0.01791(5) 0.00306(4) 0.00562(4) 0.00239(4)
Cl1 0.0240(3) 0.0185(3) 0.0212(3) 0.0035(2) 0.0106(2) 0.0024(2)
Cl2 0.0220(3) 0.0201(3) 0.0194(3) 0.0030(2) 0.0079(2) 0.0003(2)
O1 0.0241(10) 0.0449(14) 0.0358(12) 0.0213(10) 0.0017(9) 0.0087(9)
O2 0.0275(11) 0.0625(17) 0.0359(13) 0.0116(12) 0.0005(10) 0.0192(11)
O3 0.0225(10) 0.0440(14) 0.0357(12) 0.0112(10) 0.0005(9) 0.0090(9)
O4 0.0223(10) 0.0325(12) 0.0262(10) 0.0057(9) 0.0036(8) 0.0094(8)
N1 0.0201(10) 0.0189(11) 0.0185(10) 0.0054(8) 0.0066(8) 0.0036(8)
N2 0.0186(10) 0.0199(11) 0.0195(10) 0.0068(8) 0.0063(8) 0.0031(8)
N3 0.0191(10) 0.0185(11) 0.0185(10) 0.0030(8) 0.0042(8) 0.0017(8)
N4 0.0192(10) 0.0203(11) 0.0199(11) 0.0067(8) 0.0072(8) 0.0024(8)
C01 0.0236(15) 0.061(2) 0.049(2) 0.0264(18) 0.0035(14) 0.0094(15)
C02 0.0362(19) 0.070(3) 0.039(2) 0.0126(19) -0.0064(15) 0.0158(18)
C03 0.0352(18) 0.059(3) 0.044(2) 0.0232(18) -0.0025(15) 0.0122(17)
C04 0.0261(14) 0.0409(18) 0.0259(15) 0.0105(13) 0.0038(11) 0.0095(13)
C1 0.0218(12) 0.0153(12) 0.0204(12) 0.0016(9) 0.0055(10) -0.0003(9)
C2 0.0200(12) 0.0190(13) 0.0257(13) 0.0052(10) 0.0047(10) 0.0029(10)
C3 0.0249(13) 0.0181(13) 0.0229(13) 0.0052(10) 0.0050(10) 0.0025(10)
C4 0.0288(14) 0.0191(13) 0.0252(14) 0.0063(11) 0.0080(11) 0.0016(11)
C5 0.0309(15) 0.0255(15) 0.0354(16) 0.0130(12) 0.0087(12) 0.0046(12)
C6 0.0402(18) 0.0289(17) 0.0381(18) 0.0159(14) 0.0100(14) 0.0074(13)
C7 0.0445(18) 0.0273(16) 0.0378(18) 0.0163(13) 0.0128(14) 0.0007(14)
C8 0.0319(15) 0.0286(16) 0.0358(17) 0.0119(13) 0.0100(13) -0.0024(12)
C9 0.0295(14) 0.0215(14) 0.0254(14) 0.0058(11) 0.0066(11) -0.0011(11)
C10 0.0235(13) 0.0264(15) 0.0275(14) 0.0090(11) 0.0068(11) -0.0015(11)
C11 0.0232(13) 0.0180(13) 0.0216(13) 0.0030(10) 0.0047(10) -0.0006(10)
C12 0.0177(12) 0.0205(13) 0.0221(13) 0.0038(10) 0.0035(10) 0.0011(10)
C13 0.0212(12) 0.0169(12) 0.0193(12) 0.0024(9) 0.0039(10) 0.0008(9)
C14 0.0197(12) 0.0168(12) 0.0194(12) 0.0015(9) 0.0041(9) 0.0019(9)
C15 0.0211(12) 0.0218(14) 0.0235(13) 0.0046(10) 0.0041(10) 0.0012(10)
C16 0.0238(13) 0.0255(15) 0.0231(13) 0.0065(11) 0.0005(10) 0.0056(11)
C17 0.0257(13) 0.0240(14) 0.0228(13) 0.0089(11) 0.0058(10) 0.0033(11)
C18 0.0236(13) 0.0233(14) 0.0218(13) 0.0064(10) 0.0073(10) 0.0023(10)
C19 0.0256(14) 0.0330(17) 0.0339(16) 0.0146(13) 0.0111(12) 0.0037(12)
C20 0.0317(15) 0.0255(15) 0.0349(16) 0.0098(12) 0.0140(13) 0.0060(12)
C21 0.0368(17) 0.0367(19) 0.0450(19) 0.0127(15) 0.0198(15) 0.0130(14)
C22 0.048(2) 0.0258(17) 0.046(2) 0.0061(14) 0.0212(16) 0.0094(14)
C23 0.065(3) 0.037(2) 0.061(3) 0.0088(18) 0.038(2) 0.0144(18)
C24 0.090(4) 0.049(3) 0.065(3) -0.003(2) 0.038(3) 0.019(2)
C25 0.0292(15) 0.0309(17) 0.0362(17) 0.0108(13) 0.0033(13) -0.0049(12)
C26 0.0408(19) 0.0346(19) 0.0400(19) 0.0057(15) 0.0040(15) -0.0035(15)
C27 0.051(2) 0.042(2) 0.040(2) 0.0076(16) -0.0005(17) -0.0065(17)
C28 0.065(3) 0.055(3) 0.048(2) -0.002(2) 0.008(2) -0.005(2)
C29 0.111(5) 0.049(3) 0.067(3) -0.004(2) -0.011(3) 0.021(3)
C31 0.0203(12) 0.0193(13) 0.0202(12) 0.0051(10) 0.0073(10) 0.0022(10)
C32 0.0223(12) 0.0206(13) 0.0222(13) 0.0053(10) 0.0026(10) 0.0026(10)
C33 0.0284(14) 0.0192(13) 0.0232(13) 0.0040(10) 0.0047(11) 0.0007(11)
C34 0.0364(16) 0.0224(14) 0.0193(13) 0.0005(11) 0.0051(11) -0.0039(12)
C35 0.0372(17) 0.0287(16) 0.0267(15) 0.0059(12) 0.0029(12) -0.0027(13)
C36 0.050(2) 0.0384(19) 0.0244(15) 0.0084(14) -0.0044(14) -0.0109(16)
C37 0.065(2) 0.0373(19) 0.0185(14) 0.0009(13) 0.0041(15) -0.0123(17)
C38 0.063(2) 0.0301(18) 0.0233(15) -0.0003(13) 0.0118(15) -0.0033(16)
C39 0.0454(18) 0.0230(15) 0.0231(14) 0.0022(11) 0.0078(13) -0.0038(13)
C40 0.0411(17) 0.0240(15) 0.0245(14) 0.0002(11) 0.0127(13) 0.0036(13)
C41 0.0311(14) 0.0220(14) 0.0214(13) 0.0015(10) 0.0109(11) 0.0020(11)
C42 0.0245(13) 0.0220(14) 0.0247(14) 0.0030(11) 0.0088(11) 0.0062(11)
C43 0.0221(12) 0.0215(13) 0.0193(12) 0.0036(10) 0.0053(10) 0.0010(10)
C44 0.0205(12) 0.0224(13) 0.0223(13) 0.0054(10) 0.0074(10) 0.0013(10)
C45 0.0237(13) 0.0326(16) 0.0266(14) 0.0055(12) 0.0071(11) 0.0078(12)
C46 0.0219(13) 0.0331(17) 0.0320(16) 0.0105(13) 0.0020(11) 0.0055(12)
C47 0.0277(14) 0.0283(15) 0.0220(13) 0.0067(11) 0.0006(11) 0.0021(11)
C48 0.0250(13) 0.0245(14) 0.0191(12) 0.0044(10) 0.0039(10) 0.0012(11)
C49 0.0460(19) 0.0269(16) 0.0295(16) 0.0008(12) 0.0142(14) 0.0066(14)
C50 0.047(2) 0.0283(17) 0.0354(17) 0.0060(13) 0.0110(15) 0.0048(14)
C51 0.051(2) 0.0321(18) 0.0385(19) 0.0111(15) 0.0047(16) 0.0036(15)
C52 0.056(2) 0.043(2) 0.048(2) 0.0171(18) 0.0044(18) 0.0001(18)
C53 0.066(3) 0.052(3) 0.068(3) 0.033(2) -0.004(2) -0.009(2)
C54 0.099(4) 0.036(2) 0.095(4) 0.026(3) -0.011(3) 0.003(2)
C55 0.0434(18) 0.0323(17) 0.0275(15) 0.0010(13) 0.0161(14) 0.0050(14)
C56 0.0369(17) 0.0395(19) 0.0330(17) 0.0084(14) 0.0089(14) 0.0027(14)
C57 0.0405(19) 0.039(2) 0.048(2) 0.0083(16) 0.0160(16) 0.0035(15)
C58 0.042(2) 0.050(2) 0.059(2) 0.0213(19) 0.0178(18) 0.0045(17)
C59 0.046(2) 0.061(3) 0.126(5) 0.037(3) 0.033(3) 0.006(2)
C60 0.068(4) 0.068(4) 0.184(7) 0.057(4) 0.057(4) 0.005(3)
C61 0.0233(12) 0.0169(12) 0.0201(12) 0.0037(10) 0.0076(10) 0.0036(10)
C62 0.0239(13) 0.0203(13) 0.0211(13) 0.0051(10) 0.0034(10) 0.0044(10)
C63 0.0216(12) 0.0196(13) 0.0264(14) 0.0041(10) 0.0079(10) 0.0013(10)
C64 0.0220(13) 0.0256(15) 0.0301(15) 0.0050(11) 0.0086(11) 0.0008(11)
C65 0.0241(14) 0.0330(17) 0.0387(17) 0.0057(13) 0.0118(12) 0.0018(12)
C66 0.0233(15) 0.040(2) 0.052(2) 0.0055(16) 0.0109(14) -0.0024(13)
C67 0.0339(18) 0.039(2) 0.067(3) 0.0119(18) 0.0190(17) -0.0089(15)
C68 0.0362(18) 0.0369(19) 0.058(2) 0.0188(17) 0.0168(16) -0.0029(15)
C69 0.0296(15) 0.0269(16) 0.0399(17) 0.0102(13) 0.0114(13) 0.0001(12)
C70 0.0283(14) 0.0251(15) 0.0376(17) 0.0147(13) 0.0091(12) 0.0015(12)
C71 0.0264(13) 0.0202(13) 0.0267(14) 0.0071(11) 0.0074(11) 0.0005(11)
C72 0.0246(13) 0.0220(14) 0.0254(14) 0.0071(11) 0.0039(11) 0.0040(11)
C73 0.0193(12) 0.0207(13) 0.0206(12) 0.0021(10) 0.0032(10) 0.0017(10)
C74 0.0184(12) 0.0179(12) 0.0219(12) 0.0029(10) 0.0046(10) 0.0020(9)
C75 0.0249(13) 0.0236(14) 0.0249(14) 0.0074(11) 0.0036(11) 0.0034(11)
C76 0.0213(13) 0.0241(14) 0.0262(14) 0.0003(11) 0.0025(11) 0.0062(11)
C77 0.0188(12) 0.0243(14) 0.0316(15) 0.0021(11) 0.0081(11) 0.0016(10)
C78 0.0204(12) 0.0221(14) 0.0269(14) 0.0043(11) 0.0094(10) 0.0016(10)
C79 0.0339(16) 0.0246(16) 0.049(2) 0.0157(14) 0.0103(14) 0.0027(13)
C80 0.0385(18) 0.0276(17) 0.048(2) 0.0094(14) 0.0060(15) 0.0049(14)
C81 0.0408(19) 0.0302(18) 0.053(2) 0.0115(16) 0.0121(16) 0.0063(14)
C82 0.046(2) 0.037(2) 0.058(2) 0.0047(18) 0.0069(18) 0.0096(17)
C83 0.055(2) 0.045(2) 0.060(3) 0.0110(19) 0.022(2) 0.0156(19)
C84 0.132(6) 0.043(3) 0.123(5) 0.017(3) 0.073(5) 0.015(3)
C85 0.0386(17) 0.0355(18) 0.0384(18) 0.0210(14) 0.0111(14) 0.0029(14)
C86 0.0384(18) 0.041(2) 0.0345(17) 0.0126(14) 0.0111(14) 0.0036(15)
C87 0.049(2) 0.053(2) 0.040(2) 0.0152(17) 0.0123(17) 0.0068(18)
C88 0.047(2) 0.062(3) 0.045(2) 0.0060(19) 0.0124(18) 0.0052(19)
C89 0.081(4) 0.081(4) 0.050(3) 0.003(3) 0.012(3) -0.001(3)
C91 0.0192(12) 0.0218(13) 0.0202(12) 0.0067(10) 0.0073(10) 0.0019(10)
C92 0.0212(13) 0.0233(14) 0.0237(13) 0.0044(11) 0.0047(10) 0.0048(10)
C93 0.0188(12) 0.0193(13) 0.0260(13) 0.0039(10) 0.0059(10) 0.0035(10)
C94 0.0181(12) 0.0214(14) 0.0287(14) 0.0048(11) 0.0083(10) 0.0058(10)
C95 0.0248(14) 0.0338(17) 0.0309(15) 0.0058(13) 0.0072(12) 0.0081(12)
C96 0.0225(14) 0.0398(19) 0.0410(18) 0.0085(14) 0.0095(13) 0.0090(13)
C97 0.0272(15) 0.0308(17) 0.0428(18) 0.0082(13) 0.0194(13) 0.0091(12)
C98 0.0264(14) 0.0290(15) 0.0269(14) 0.0042(12) 0.0124(11) 0.0029(11)
C99 0.0208(12) 0.0194(13) 0.0289(14) 0.0047(11) 0.0111(11) 0.0025(10)
C100 0.0183(12) 0.0243(14) 0.0215(13) 0.0007(10) 0.0064(10) 0.0025(10)
C101 0.0215(12) 0.0211(13) 0.0226(13) 0.0035(10) 0.0073(10) 0.0024(10)
C102 0.0194(12) 0.0227(14) 0.0224(13) 0.0040(10) 0.0060(10) 0.0026(10)
C103 0.0198(12) 0.0168(12) 0.0232(13) 0.0041(10) 0.0073(10) 0.0023(9)
C104 0.0200(12) 0.0197(13) 0.0206(12) 0.0055(10) 0.0074(10) 0.0008(10)
C105 0.0208(12) 0.0219(13) 0.0214(12) 0.0048(10) 0.0068(10) 0.0033(10)
C106 0.0180(12) 0.0237(14) 0.0261(14) 0.0080(11) 0.0053(10) 0.0028(10)
C107 0.0218(13) 0.0221(14) 0.0256(14) 0.0012(11) 0.0111(10) 0.0036(10)
C108 0.0217(12) 0.0207(13) 0.0257(14) 0.0035(10) 0.0106(10) 0.0021(10)
C109 0.0258(13) 0.0260(15) 0.0222(13) 0.0022(11) 0.0067(11) 0.0028(11)
C110 0.0319(15) 0.0297(16) 0.0316(16) 0.0078(13) 0.0061(12) -0.0006(12)
C111 0.0379(17) 0.0298(17) 0.0359(17) 0.0095(13) 0.0179(14) 0.0078(13)
C112 0.0326(16) 0.0369(18) 0.0365(17) 0.0122(14) 0.0078(13) 0.0005(13)
C113 0.073(3) 0.042(2) 0.046(2) 0.0185(18) 0.008(2) -0.008(2)
C114 0.114(5) 0.045(3) 0.070(3) 0.026(2) 0.007(3) -0.014(3)
C115 0.0233(13) 0.0259(15) 0.0240(14) -0.0004(11) 0.0087(11) -0.0001(11)
C116 0.0328(16) 0.0299(16) 0.0316(16) -0.0051(13) 0.0136(13) -0.0045(13)
C117 0.0323(16) 0.0294(16) 0.0304(16) -0.0027(12) 0.0137(13) -0.0029(12)
C118 0.0319(16) 0.0331(17) 0.0280(15) -0.0034(12) 0.0122(12) -0.0010(13)
C119 0.061(2) 0.041(2) 0.039(2) -0.0112(16) 0.0227(18) -0.0181(18)
C120 0.066(3) 0.043(2) 0.043(2) -0.0166(17) 0.0161(19) -0.011(2)
Cl3 0.0596(8) 0.223(2) 0.0640(9) 0.0242(11) 0.0063(7) 0.0515(11)
C121 0.045(2) 0.087(4) 0.040(2) 0.011(2) 0.0132(18) 0.014(2)
C122 0.126(5) 0.070(4) 0.056(3) 0.019(3) 0.043(3) 0.039(4)
C123 0.065(3) 0.066(3) 0.052(3) 0.001(2) 0.025(2) -0.012(2)
C124 0.063(3) 0.070(3) 0.041(2) 0.002(2) 0.016(2) 0.009(2)
C125 0.066(3) 0.082(4) 0.038(2) 0.009(2) 0.016(2) 0.010(3)
C126 0.063(3) 0.069(3) 0.039(2) 0.009(2) 0.0196(19) 0.005(2)
Cl4A 0.0825(13) 0.0838(14) 0.1211(18) 0.0585(14) 0.0194(12) 0.0278(11)
C128 0.053(4) 0.070(6) 0.056(4) 0.014(4) -0.001(3) -0.009(3)
C129 0.084(5) 0.038(3) 0.052(4) 0.007(3) 0.028(4) 0.001(3)
C130 0.071(5) 0.061(5) 0.052(4) 0.032(4) 0.030(3) 0.021(4)
C131 0.053(3) 0.074(5) 0.048(3) 0.031(3) 0.008(3) 0.002(3)
C132 0.055(4) 0.049(4) 0.040(3) 0.012(3) 0.009(3) -0.010(3)
Cl4B 0.091(4) 0.067(3) 0.094(4) 0.046(3) 0.050(3) 0.033(3)
C133 0.074(4) 0.235(11) 0.080(4) 0.053(6) 0.037(4) 0.075(6)
C134 0.068(4) 0.150(7) 0.119(6) 0.051(6) 0.038(4) 0.005(4)
C135 0.051(3) 0.050(4) 0.046(3) 0.006(3) 0.015(3) 0.013(3)
C136 0.092(6) 0.045(4) 0.074(5) 0.011(4) 0.004(4) 0.019(4)
C137 0.133(6) 0.069(4) 0.095(5) 0.033(3) -0.008(4) -0.038(4)
C139 0.177(10) 0.064(5) 0.100(7) -0.006(5) 0.061(7) -0.061(6)
C140 0.121(8) 0.087(6) 0.097(7) 0.032(5) 0.005(6) -0.040(6)
C141 0.091(7) 0.111(8) 0.170(12) 0.032(8) 0.055(8) -0.010(6)
C142 0.098(5) 0.112(6) 0.146(7) 0.056(5) -0.020(5) -0.018(4)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C1 1.988(3) . ?
Ir1 C31 1.996(3) . ?
Ir1 N1 2.046(2) . ?
Ir1 N2 2.049(2) . ?
Ir1 Cl1 2.4972(6) . ?
Ir1 Cl2 2.5070(7) . ?
Ir2 C91 1.991(3) . ?
Ir2 C61 1.995(3) . ?
Ir2 N3 2.046(2) . ?
Ir2 N4 2.048(2) . ?
Ir2 Cl1 2.4770(7) . ?
Ir2 Cl2 2.5143(6) . ?
O1 C16 1.355(3) . ?
O1 C01 1.431(4) . ?
O2 C46 1.361(4) . ?
O2 C02 1.438(4) . ?
O3 C76 1.344(3) . ?
O3 C03 1.424(4) . ?
O4 C106 1.348(3) . ?
O4 C04 1.437(4) . ?
N1 C18 1.356(3) . ?
N1 C14 1.360(3) . ?
N2 C48 1.343(3) . ?
N2 C44 1.369(3) . ?
N3 C78 1.353(3) . ?
N3 C74 1.360(3) . ?
N4 C108 1.345(3) . ?
N4 C104 1.368(3) . ?
C1 C2 1.408(4) . ?
C1 C13 1.421(4) . ?
C2 C3 1.388(4) . ?
C3 C11 1.406(4) . ?
C3 C4 1.470(4) . ?
C4 C5 1.389(4) . ?
C4 C9 1.406(4) . ?
C5 C6 1.387(4) . ?
C6 C7 1.395(5) . ?
C7 C8 1.386(5) . ?
C8 C9 1.389(4) . ?
C9 C10 1.522(4) . ?
C10 C11 1.521(4) . ?
C10 C19 1.542(4) . ?
C10 C25 1.548(4) . ?
C11 C12 1.374(4) . ?
C12 C13 1.408(4) . ?
C13 C14 1.457(4) . ?
C14 C15 1.396(4) . ?
C15 C16 1.387(4) . ?
C16 C17 1.397(4) . ?
C17 C18 1.366(4) . ?
C19 C20 1.515(4) . ?
C20 C21 1.526(4) . ?
C21 C22 1.505(5) . ?
C22 C23 1.524(5) . ?
C23 C24 1.511(6) . ?
C25 C26 1.488(5) . ?
C26 C27 1.518(5) . ?
C27 C28 1.536(6) . ?
C28 C29 1.511(7) . ?
C29 C30A 1.434(12) . ?
C29 C30B 1.480(16) . ?
C31 C32 1.392(4) . ?
C31 C43 1.427(4) . ?
C32 C33 1.387(4) . ?
C33 C41 1.404(4) . ?
C33 C34 1.469(4) . ?
C34 C35 1.388(4) . ?
C34 C39 1.409(4) . ?
C35 C36 1.395(4) . ?
C36 C37 1.387(5) . ?
C37 C38 1.388(5) . ?
C38 C39 1.389(4) . ?
C39 C40 1.515(5) . ?
C40 C41 1.532(4) . ?
C40 C49 1.542(4) . ?
C40 C55 1.544(5) . ?
C41 C42 1.372(4) . ?
C42 C43 1.401(4) . ?
C43 C44 1.463(4) . ?
C44 C45 1.387(4) . ?
C45 C46 1.393(4) . ?
C46 C47 1.386(4) . ?
C47 C48 1.378(4) . ?
C49 C50 1.521(5) . ?
C50 C51 1.528(5) . ?
C51 C52 1.512(5) . ?
C52 C53 1.530(6) . ?
C53 C54 1.514(7) . ?
C55 C56 1.514(5) . ?
C56 C57 1.528(5) . ?
C57 C58 1.510(5) . ?
C58 C59 1.519(6) . ?
C59 C60 1.516(7) . ?
C61 C62 1.401(4) . ?
C61 C73 1.422(4) . ?
C62 C63 1.392(4) . ?
C63 C71 1.402(4) . ?
C63 C64 1.469(4) . ?
C64 C65 1.388(4) . ?
C64 C69 1.397(4) . ?
C65 C66 1.394(4) . ?
C66 C67 1.383(6) . ?
C67 C68 1.384(5) . ?
C68 C69 1.389(4) . ?
C69 C70 1.529(4) . ?
C70 C71 1.518(4) . ?
C70 C85 1.540(5) . ?
C70 C79 1.546(4) . ?
C71 C72 1.381(4) . ?
C72 C73 1.401(4) . ?
C73 C74 1.461(4) . ?
C74 C75 1.397(4) . ?
C75 C76 1.389(4) . ?
C76 C77 1.397(4) . ?
C77 C78 1.374(4) . ?
C79 C80 1.521(5) . ?
C80 C81 1.523(5) . ?
C81 C82 1.514(5) . ?
C82 C83 1.539(5) . ?
C83 C84 1.492(7) . ?
C85 C86 1.515(5) . ?
C86 C87 1.515(5) . ?
C87 C88 1.516(6) . ?
C88 C89 1.509(6) . ?
C89 C90B 1.361(14) . ?
C89 C90A 1.410(9) . ?
C91 C92 1.393(4) . ?
C91 C103 1.425(4) . ?
C92 C93 1.383(4) . ?
C93 C101 1.403(4) . ?
C93 C94 1.463(4) . ?
C94 C95 1.386(4) . ?
C94 C99 1.391(4) . ?
C95 C96 1.390(4) . ?
C96 C97 1.388(5) . ?
C97 C98 1.391(4) . ?
C98 C99 1.390(4) . ?
C99 C100 1.530(4) . ?
C100 C101 1.531(4) . ?
C100 C109 1.543(4) . ?
C100 C115 1.549(4) . ?
C101 C102 1.387(4) . ?
C102 C103 1.412(4) . ?
C103 C104 1.468(4) . ?
C104 C105 1.391(4) . ?
C105 C106 1.396(4) . ?
C106 C107 1.394(4) . ?
C107 C108 1.369(4) . ?
C109 C110 1.524(4) . ?
C110 C111 1.518(4) . ?
C111 C112 1.523(5) . ?
C112 C113 1.505(5) . ?
C113 C114 1.518(6) . ?
C115 C116 1.532(4) . ?
C116 C117 1.513(4) . ?
C117 C118 1.524(4) . ?
C118 C119 1.518(5) . ?
C119 C120 1.520(5) . ?
Cl3 C121 1.723(4) . ?
C121 C126 1.321(7) . ?
C121 C122 1.438(8) . ?
C122 C123 1.425(8) . ?
C123 C124 1.354(7) . ?
C124 C125 1.327(7) . ?
C125 C126 1.342(6) . ?
Cl4A C127 1.754(6) . ?
C127 C128 1.359(11) . ?
C127 C132 1.369(8) . ?
C128 C129 1.411(13) . ?
C129 C130 1.334(12) . ?
C130 C131 1.374(11) . ?
C131 C132 1.365(9) . ?
Cl4B C227 1.703(13) . ?
C227 C232 1.3895 . ?
C227 C228 1.3905 . ?
C228 C229 1.3890 . ?
C229 C230 1.3905 . ?
C230 C231 1.3898 . ?
C231 C232 1.3910 . ?
C133 C134 1.478(9) . ?
C134 C135 1.466(7) . ?
C134 C235 1.546(12) . ?
C135 C136 1.482(8) . ?
C136 C137 1.583(9) . ?
C235 C236 1.490(12) . ?
C236 C137 1.458(11) . ?
C138 C139 1.538(9) . ?
C139 C140 1.615(10) . ?
C140 C141 1.518(10) . ?
C141 C142 1.529(10) . ?
C238 C239 1.585(15) . ?
C239 C240 1.531(14) . ?
C240 C241 1.548(14) . ?
C241 C142 1.547(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ir1 C31 98.48(10) . . ?
C1 Ir1 N1 80.51(10) . . ?
C31 Ir1 N1 93.60(10) . . ?
C1 Ir1 N2 97.95(10) . . ?
C31 Ir1 N2 81.08(10) . . ?
N1 Ir1 N2 174.22(9) . . ?
C1 Ir1 Cl1 88.29(8) . . ?
C31 Ir1 Cl1 170.39(8) . . ?
N1 Ir1 Cl1 94.24(6) . . ?
N2 Ir1 Cl1 91.28(6) . . ?
C1 Ir1 Cl2 168.11(8) . . ?
C31 Ir1 Cl2 90.93(8) . . ?
N1 Ir1 Cl2 91.71(6) . . ?
N2 Ir1 Cl2 90.65(6) . . ?
Cl1 Ir1 Cl2 83.30(2) . . ?
C91 Ir2 C61 95.23(11) . . ?
C91 Ir2 N3 94.72(10) . . ?
C61 Ir2 N3 80.54(10) . . ?
C91 Ir2 N4 80.47(10) . . ?
C61 Ir2 N4 96.48(10) . . ?
N3 Ir2 N4 174.13(9) . . ?
C91 Ir2 Cl1 90.24(8) . . ?
C61 Ir2 Cl1 171.13(8) . . ?
N3 Ir2 Cl1 92.08(6) . . ?
N4 Ir2 Cl1 91.30(6) . . ?
C91 Ir2 Cl2 170.83(8) . . ?
C61 Ir2 Cl2 91.77(8) . . ?
N3 Ir2 Cl2 92.26(6) . . ?
N4 Ir2 Cl2 92.88(6) . . ?
Cl1 Ir2 Cl2 83.56(2) . . ?
Ir2 Cl1 Ir1 96.84(2) . . ?
Ir1 Cl2 Ir2 95.64(2) . . ?
C16 O1 C01 117.8(2) . . ?
C46 O2 C02 116.7(3) . . ?
C76 O3 C03 118.0(3) . . ?
C106 O4 C04 117.6(2) . . ?
C18 N1 C14 118.8(2) . . ?
C18 N1 Ir1 125.24(18) . . ?
C14 N1 Ir1 115.80(17) . . ?
C48 N2 C44 118.7(2) . . ?
C48 N2 Ir1 126.26(19) . . ?
C44 N2 Ir1 114.91(17) . . ?
C78 N3 C74 118.4(2) . . ?
C78 N3 Ir2 125.65(19) . . ?
C74 N3 Ir2 115.88(17) . . ?
C108 N4 C104 118.6(2) . . ?
C108 N4 Ir2 125.24(19) . . ?
C104 N4 Ir2 116.17(17) . . ?
C2 C1 C13 117.1(2) . . ?
C2 C1 Ir1 128.6(2) . . ?
C13 C1 Ir1 113.98(19) . . ?
C3 C2 C1 120.3(2) . . ?
C2 C3 C11 121.6(3) . . ?
C2 C3 C4 130.6(3) . . ?
C11 C3 C4 107.8(2) . . ?
C5 C4 C9 121.1(3) . . ?
C5 C4 C3 130.3(3) . . ?
C9 C4 C3 108.6(2) . . ?
C6 C5 C4 118.9(3) . . ?
C5 C6 C7 120.2(3) . . ?
C8 C7 C6 121.0(3) . . ?
C7 C8 C9 119.4(3) . . ?
C8 C9 C4 119.4(3) . . ?
C8 C9 C10 129.6(3) . . ?
C4 C9 C10 111.0(2) . . ?
C11 C10 C9 101.1(2) . . ?
C11 C10 C19 112.5(2) . . ?
C9 C10 C19 112.4(2) . . ?
C11 C10 C25 110.6(2) . . ?
C9 C10 C25 112.0(2) . . ?
C19 C10 C25 108.2(2) . . ?
C12 C11 C3 119.7(2) . . ?
C12 C11 C10 128.8(3) . . ?
C3 C11 C10 111.5(2) . . ?
C11 C12 C13 119.2(2) . . ?
C12 C13 C1 122.2(2) . . ?
C12 C13 C14 122.4(2) . . ?
C1 C13 C14 115.3(2) . . ?
N1 C14 C15 120.9(2) . . ?
N1 C14 C13 113.4(2) . . ?
C15 C14 C13 125.5(2) . . ?
C16 C15 C14 119.4(3) . . ?
O1 C16 C15 124.5(3) . . ?
O1 C16 C17 116.5(3) . . ?
C15 C16 C17 119.1(3) . . ?
C18 C17 C16 118.9(3) . . ?
N1 C18 C17 122.8(3) . . ?
C20 C19 C10 116.4(2) . . ?
C19 C20 C21 112.4(3) . . ?
C22 C21 C20 114.9(3) . . ?
C21 C22 C23 113.7(3) . . ?
C24 C23 C22 114.1(4) . . ?
C26 C25 C10 117.3(3) . . ?
C25 C26 C27 112.4(3) . . ?
C26 C27 C28 114.1(4) . . ?
C29 C28 C27 113.9(4) . . ?
C30A C29 C30B 96.6(9) . . ?
C30A C29 C28 114.8(7) . . ?
C30B C29 C28 125.2(8) . . ?
C32 C31 C43 117.6(2) . . ?
C32 C31 Ir1 128.7(2) . . ?
C43 C31 Ir1 113.37(19) . . ?
C33 C32 C31 120.3(3) . . ?
C32 C33 C41 121.3(3) . . ?
C32 C33 C34 130.4(3) . . ?
C41 C33 C34 108.2(3) . . ?
C35 C34 C39 121.6(3) . . ?
C35 C34 C33 130.1(3) . . ?
C39 C34 C33 108.3(3) . . ?
C34 C35 C36 118.1(3) . . ?
C37 C36 C35 120.8(3) . . ?
C36 C37 C38 120.8(3) . . ?
C37 C38 C39 119.6(3) . . ?
C38 C39 C34 119.1(3) . . ?
C38 C39 C40 129.5(3) . . ?
C34 C39 C40 111.4(3) . . ?
C39 C40 C41 100.9(2) . . ?
C39 C40 C49 112.1(3) . . ?
C41 C40 C49 111.3(3) . . ?
C39 C40 C55 113.6(3) . . ?
C41 C40 C55 111.5(3) . . ?
C49 C40 C55 107.5(3) . . ?
C42 C41 C33 119.9(3) . . ?
C42 C41 C40 128.9(3) . . ?
C33 C41 C40 111.2(3) . . ?
C41 C42 C43 119.1(3) . . ?
C42 C43 C31 121.8(2) . . ?
C42 C43 C44 122.7(2) . . ?
C31 C43 C44 115.5(2) . . ?
N2 C44 C45 120.2(3) . . ?
N2 C44 C43 113.8(2) . . ?
C45 C44 C43 126.0(3) . . ?
C44 C45 C46 120.3(3) . . ?
O2 C46 C47 124.9(3) . . ?
O2 C46 C45 116.3(3) . . ?
C47 C46 C45 118.8(3) . . ?
C48 C47 C46 118.4(3) . . ?
N2 C48 C47 123.4(3) . . ?
C50 C49 C40 116.5(3) . . ?
C49 C50 C51 112.0(3) . . ?
C52 C51 C50 113.4(3) . . ?
C51 C52 C53 114.0(4) . . ?
C54 C53 C52 113.6(4) . . ?
C56 C55 C40 116.6(3) . . ?
C55 C56 C57 111.8(3) . . ?
C58 C57 C56 115.4(3) . . ?
C57 C58 C59 112.9(4) . . ?
C60 C59 C58 114.0(4) . . ?
C62 C61 C73 117.5(2) . . ?
C62 C61 Ir2 128.3(2) . . ?
C73 C61 Ir2 114.15(19) . . ?
C63 C62 C61 120.1(3) . . ?
C62 C63 C71 121.7(3) . . ?
C62 C63 C64 130.5(3) . . ?
C71 C63 C64 107.8(2) . . ?
C65 C64 C69 120.4(3) . . ?
C65 C64 C63 130.9(3) . . ?
C69 C64 C63 108.7(3) . . ?
C64 C65 C66 118.7(3) . . ?
C67 C66 C65 120.7(3) . . ?
C66 C67 C68 120.7(3) . . ?
C67 C68 C69 119.0(3) . . ?
C68 C69 C64 120.4(3) . . ?
C68 C69 C70 128.6(3) . . ?
C64 C69 C70 111.0(3) . . ?
C71 C70 C69 100.7(2) . . ?
C71 C70 C85 111.7(3) . . ?
C69 C70 C85 112.4(3) . . ?
C71 C70 C79 111.4(3) . . ?
C69 C70 C79 111.2(3) . . ?
C85 C70 C79 109.2(3) . . ?
C72 C71 C63 119.3(3) . . ?
C72 C71 C70 128.9(3) . . ?
C63 C71 C70 111.7(2) . . ?
C71 C72 C73 119.4(3) . . ?
C72 C73 C61 122.0(2) . . ?
C72 C73 C74 122.6(2) . . ?
C61 C73 C74 115.3(2) . . ?
N3 C74 C75 121.0(2) . . ?
N3 C74 C73 113.5(2) . . ?
C75 C74 C73 125.4(3) . . ?
C76 C75 C74 119.7(3) . . ?
O3 C76 C75 125.2(3) . . ?
O3 C76 C77 116.2(3) . . ?
C75 C76 C77 118.6(3) . . ?
C78 C77 C76 118.8(3) . . ?
N3 C78 C77 123.1(3) . . ?
C80 C79 C70 116.1(3) . . ?
C79 C80 C81 113.7(3) . . ?
C82 C81 C80 114.3(3) . . ?
C81 C82 C83 115.4(3) . . ?
C84 C83 C82 113.3(4) . . ?
C86 C85 C70 116.1(3) . . ?
C87 C86 C85 112.0(3) . . ?
C86 C87 C88 115.1(3) . . ?
C89 C88 C87 114.2(4) . . ?
C90B C89 C90A 97.2(8) . . ?
C90B C89 C88 124.5(8) . . ?
C90A C89 C88 116.1(6) . . ?
C92 C91 C103 117.8(2) . . ?
C92 C91 Ir2 126.6(2) . . ?
C103 C91 Ir2 115.15(19) . . ?
C93 C92 C91 120.3(3) . . ?
C92 C93 C101 122.2(2) . . ?
C92 C93 C94 129.6(3) . . ?
C101 C93 C94 108.2(2) . . ?
C95 C94 C99 121.5(3) . . ?
C95 C94 C93 129.1(3) . . ?
C99 C94 C93 109.3(2) . . ?
C94 C95 C96 118.5(3) . . ?
C97 C96 C95 120.5(3) . . ?
C96 C97 C98 120.7(3) . . ?
C99 C98 C97 119.2(3) . . ?
C98 C99 C94 119.6(3) . . ?
C98 C99 C100 129.6(3) . . ?
C94 C99 C100 110.6(2) . . ?
C99 C100 C101 101.1(2) . . ?
C99 C100 C109 110.4(2) . . ?
C101 C100 C109 111.9(2) . . ?
C99 C100 C115 112.5(2) . . ?
C101 C100 C115 108.9(2) . . ?
C109 C100 C115 111.6(2) . . ?
C102 C101 C93 119.0(2) . . ?
C102 C101 C100 130.3(2) . . ?
C93 C101 C100 110.7(2) . . ?
C101 C102 C103 119.3(2) . . ?
C102 C103 C91 121.4(2) . . ?
C102 C103 C104 123.9(2) . . ?
C91 C103 C104 114.7(2) . . ?
N4 C104 C105 121.0(2) . . ?
N4 C104 C103 113.5(2) . . ?
C105 C104 C103 125.5(2) . . ?
C104 C105 C106 119.5(3) . . ?
O4 C106 C107 115.6(2) . . ?
O4 C106 C105 125.7(3) . . ?
C107 C106 C105 118.7(3) . . ?
C108 C107 C106 119.0(3) . . ?
N4 C108 C107 123.3(3) . . ?
C110 C109 C100 114.2(2) . . ?
C111 C110 C109 114.0(3) . . ?
C110 C111 C112 112.5(3) . . ?
C113 C112 C111 114.7(3) . . ?
C112 C113 C114 112.4(4) . . ?
C116 C115 C100 116.4(2) . . ?
C117 C116 C115 114.1(2) . . ?
C116 C117 C118 113.1(3) . . ?
C119 C118 C117 114.1(3) . . ?
C118 C119 C120 113.0(3) . . ?
C126 C121 C122 120.9(5) . . ?
C126 C121 Cl3 120.6(4) . . ?
C122 C121 Cl3 118.4(4) . . ?
C123 C122 C121 114.6(5) . . ?
C124 C123 C122 120.3(5) . . ?
C125 C124 C123 121.9(5) . . ?
C124 C125 C126 120.1(5) . . ?
C121 C126 C125 122.2(5) . . ?
C128 C127 C132 122.3(6) . . ?
C128 C127 Cl4A 118.9(6) . . ?
C132 C127 Cl4A 118.8(6) . . ?
C127 C128 C129 117.8(6) . . ?
C130 C129 C128 119.5(7) . . ?
C129 C130 C131 122.0(8) . . ?
C132 C131 C130 119.4(6) . . ?
C131 C132 C127 119.0(6) . . ?
C232 C227 C228 120.0 . . ?
C232 C227 Cl4B 123.0(13) . . ?
C228 C227 Cl4B 117.0(13) . . ?
C229 C228 C227 120.0 . . ?
C228 C229 C230 120.0 . . ?
C231 C230 C229 120.0 . . ?
C230 C231 C232 120.0 . . ?
C227 C232 C231 120.0 . . ?
C135 C134 C133 109.1(7) . . ?
C135 C134 C235 38.1(6) . . ?
C133 C134 C235 140.0(9) . . ?
C134 C135 C136 110.4(6) . . ?
C135 C136 C137 112.4(6) . . ?
C236 C235 C134 113.4(11) . . ?
C137 C236 C235 113.8(11) . . ?
C236 C137 C136 39.6(6) . . ?
C138 C139 C140 107.2(8) . . ?
C141 C140 C139 119.0(8) . . ?
C140 C141 C142 111.3(8) . . ?
C240 C239 C238 133(2) . . ?
C239 C240 C241 124(2) . . ?
C142 C241 C240 106.2(14) . . ?
C141 C142 C241 40.6(8) . . ?

_iucr_refine_instructions_details 
;
TITL 08srv367 in P-1
CELL 0.71073 16.2668 19.4756 22.8218 105.98 101.103 91.648
ZERR 2 0.0008 0.0009 0.0011 0.006 0.006 0.007
LATT 1
SFAC C H Cl Ir N O
UNIT 302 396 8 4 8 8
SADI C142 C141 C140 C139 C141 C140 C139 C138 C142 C241 C241 C240 C240 C239 =
C239 C238
SADI C137 C136 C136 C135 C135 C134 C134 C133 C235 C236 C235 C134 C236 C137
L.S. 10
PLAN 10
TEMP -153
BOND
fmap 2
acta
REM <HKL>I:\andrei\papers\Bryce\AM_Ir\08srv367\08srv367.hkl</HKL>
WGHT 0.0406 6.8162
FVAR 0.15952 0.12

Ir1 4 0.66826 0.20514 0.25853 11.00000 0.01739 0.01652 0.01704 =
0.00325 0.00524 0.00251
Ir2 4 0.74826 0.39645 0.33289 11.00000 0.01769 0.01663 0.01791 =
0.00306 0.00562 0.00239
Cl1 3 0.67172 0.30025 0.35824 11.00000 0.02402 0.01846 0.02116 =
0.00352 0.01065 0.00237
Cl2 3 0.76010 0.29769 0.23791 11.00000 0.02197 0.02011 0.01941 =
0.00298 0.00794 0.00029
O1 6 0.34119 0.28858 0.11744 11.00000 0.02410 0.04483 0.03580 =
0.02133 0.00167 0.00872
O2 6 1.00112 0.09173 0.35721 11.00000 0.02746 0.06246 0.03594 =
0.01161 0.00048 0.01914
O3 6 0.42665 0.48229 0.18723 11.00000 0.02253 0.04406 0.03563 =
0.01119 0.00044 0.00901
O4 6 1.07423 0.33764 0.49388 11.00000 0.02231 0.03249 0.02625 =
0.00574 0.00357 0.00944
N1 5 0.56237 0.23636 0.21179 11.00000 0.02011 0.01887 0.01852 =
0.00538 0.00657 0.00358
N2 5 0.77205 0.16424 0.29839 11.00000 0.01859 0.01995 0.01947 =
0.00673 0.00637 0.00307
N3 5 0.63934 0.42524 0.28782 11.00000 0.01909 0.01846 0.01851 =
0.00301 0.00418 0.00170
N4 5 0.85960 0.37834 0.38347 11.00000 0.01927 0.02037 0.01990 =
0.00670 0.00722 0.00246
C01 1 0.26210 0.27021 0.13034 11.00000 0.02364 0.06054 0.04904 =
0.02647 0.00348 0.00944
AFIX 7
H01A 2 0.21706 0.28866 0.10523 11.00000 -1.50000
H01B 2 0.26276 0.29150 0.17470 11.00000 -1.50000
H01C 2 0.25221 0.21795 0.11990 11.00000 -1.50000
AFIX 0
C02 1 1.04365 0.11887 0.42144 11.00000 0.03628 0.06970 0.03893 =
0.01258 -0.00635 0.01571
AFIX 7
H02A 2 1.10093 0.10382 0.42647 11.00000 -1.50000
H02B 2 1.01289 0.09991 0.44739 11.00000 -1.50000
H02C 2 1.04594 0.17135 0.43432 11.00000 -1.50000
AFIX 0
C03 1 0.43283 0.52245 0.14445 11.00000 0.03522 0.05853 0.04419 =
0.02308 -0.00248 0.01222
AFIX 7
H03A 2 0.46696 0.49827 0.11520 11.00000 -1.50000
H03B 2 0.45951 0.57060 0.16740 11.00000 -1.50000
H03C 2 0.37656 0.52619 0.12133 11.00000 -1.50000
AFIX 0
C04 1 1.09765 0.37519 0.55914 11.00000 0.02614 0.04086 0.02593 =
0.01053 0.00385 0.00954
AFIX 7
H04A 2 1.10417 0.42692 0.56459 11.00000 -1.50000
H04B 2 1.15103 0.35959 0.57713 11.00000 -1.50000
H04C 2 1.05391 0.36469 0.58035 11.00000 -1.50000
AFIX 0
C1 1 0.58130 0.14860 0.28052 11.00000 0.02171 0.01533 0.02047 =
0.00160 0.00546 -0.00030
C2 1 0.59254 0.09970 0.31619 11.00000 0.01998 0.01902 0.02570 =
0.00521 0.00464 0.00284
AFIX 3
H2 2 0.64721 0.08619 0.32916 11.00000 -1.20000
AFIX 0
C3 1 0.52409 0.07103 0.33240 11.00000 0.02489 0.01809 0.02288 =
0.00526 0.00503 0.00252
C4 1 0.51921 0.01926 0.36815 11.00000 0.02877 0.01905 0.02525 =
0.00623 0.00797 0.00162
C5 1 0.58216 -0.01532 0.39598 11.00000 0.03084 0.02550 0.03543 =
0.01302 0.00870 0.00454
AFIX 3
H5 2 0.63905 -0.00667 0.39369 11.00000 -1.20000
AFIX 0
C6 1 0.56060 -0.06254 0.42742 11.00000 0.04010 0.02890 0.03807 =
0.01587 0.00999 0.00743
AFIX 3
H6 2 0.60294 -0.08628 0.44703 11.00000 -1.20000
AFIX 0
C7 1 0.47688 -0.07518 0.43044 11.00000 0.04450 0.02735 0.03780 =
0.01633 0.01275 0.00070
AFIX 3
H7 2 0.46279 -0.10757 0.45212 11.00000 -1.20000
AFIX 0
C8 1 0.41389 -0.04129 0.40209 11.00000 0.03193 0.02861 0.03585 =
0.01195 0.01004 -0.00235
AFIX 3
H8 2 0.35704 -0.05065 0.40414 11.00000 -1.20000
AFIX 0
C9 1 0.43470 0.00657 0.37096 11.00000 0.02950 0.02147 0.02545 =
0.00581 0.00658 -0.00110
C10 1 0.37813 0.04995 0.33638 11.00000 0.02353 0.02641 0.02756 =
0.00899 0.00678 -0.00151
C11 1 0.44220 0.08979 0.31428 11.00000 0.02325 0.01797 0.02153 =
0.00297 0.00473 -0.00059
C12 1 0.42905 0.13773 0.27984 11.00000 0.01775 0.02052 0.02218 =
0.00383 0.00356 0.00114
AFIX 3
H12 2 0.37424 0.15177 0.26827 11.00000 -1.20000
AFIX 0
C13 1 0.49791 0.16628 0.26237 11.00000 0.02116 0.01686 0.01935 =
0.00240 0.00385 0.00076
C14 1 0.48821 0.21306 0.22193 11.00000 0.01972 0.01684 0.01937 =
0.00146 0.00411 0.00189
C15 1 0.41174 0.23011 0.19186 11.00000 0.02111 0.02184 0.02353 =
0.00466 0.00408 0.00119
AFIX 3
H15 2 0.36043 0.21529 0.20063 11.00000 -1.20000
AFIX 0
C16 1 0.41142 0.26909 0.14930 11.00000 0.02382 0.02551 0.02309 =
0.00656 0.00054 0.00561
C17 1 0.48785 0.28980 0.13712 11.00000 0.02566 0.02400 0.02282 =
0.00891 0.00574 0.00325
AFIX 3
H17 2 0.48912 0.31459 0.10676 11.00000 -1.20000
AFIX 0
C18 1 0.56081 0.27341 0.16931 11.00000 0.02357 0.02327 0.02178 =
0.00643 0.00730 0.00230
AFIX 3
H18 2 0.61275 0.28831 0.16147 11.00000 -1.20000
AFIX 0
C19 1 0.32930 0.10112 0.37900 11.00000 0.02558 0.03298 0.03393 =
0.01465 0.01113 0.00375
AFIX 3
H19A 2 0.29461 0.12824 0.35407 11.00000 -1.20000
H19B 2 0.29034 0.07168 0.39260 11.00000 -1.20000
AFIX 0
C20 1 0.38162 0.15418 0.43675 11.00000 0.03159 0.02557 0.03486 =
0.00982 0.01399 0.00601
AFIX 3
H20A 2 0.41975 0.18503 0.42381 11.00000 -1.20000
H20B 2 0.41677 0.12782 0.46216 11.00000 -1.20000
AFIX 0
C21 1 0.32756 0.20108 0.47650 11.00000 0.03681 0.03669 0.04496 =
0.01266 0.01987 0.01296
AFIX 3
H21A 2 0.29804 0.23162 0.45247 11.00000 -1.20000
H21B 2 0.28417 0.16973 0.48405 11.00000 -1.20000
AFIX 0
C22 1 0.37512 0.24862 0.53830 11.00000 0.04762 0.02582 0.04641 =
0.00609 0.02119 0.00933
AFIX 3
H22A 2 0.42117 0.27756 0.53112 11.00000 -1.20000
H22B 2 0.40104 0.21804 0.56374 11.00000 -1.20000
AFIX 0
C23 1 0.32068 0.29902 0.57472 11.00000 0.06488 0.03649 0.06128 =
0.00887 0.03785 0.01451
AFIX 3
H23A 2 0.29531 0.32993 0.54942 11.00000 -1.20000
H23B 2 0.27422 0.27004 0.58138 11.00000 -1.20000
AFIX 0
C24 1 0.36743 0.34575 0.63750 11.00000 0.08955 0.04907 0.06492 =
-0.00345 0.03784 0.01860
AFIX 7
H24A 2 0.41503 0.37341 0.63182 11.00000 -1.50000
H24B 2 0.38816 0.31598 0.66459 11.00000 -1.50000
H24C 2 0.32933 0.37870 0.65682 11.00000 -1.50000
AFIX 0
C25 1 0.31377 0.00128 0.28016 11.00000 0.02929 0.03091 0.03615 =
0.01077 0.00333 -0.00491
AFIX 3
H25A 2 0.26943 -0.01862 0.29661 11.00000 -1.20000
H25B 2 0.28669 0.03184 0.25513 11.00000 -1.20000
AFIX 0
C26 1 0.34613 -0.05935 0.23769 11.00000 0.04073 0.03455 0.03994 =
0.00572 0.00396 -0.00350
AFIX 3
H26A 2 0.36159 -0.09607 0.25948 11.00000 -1.20000
H26B 2 0.39761 -0.04181 0.22726 11.00000 -1.20000
AFIX 0
C27 1 0.28198 -0.09369 0.17794 11.00000 0.05118 0.04202 0.04039 =
0.00758 -0.00051 -0.00646
AFIX 3
H27A 2 0.27253 -0.05858 0.15365 11.00000 -1.20000
H27B 2 0.22798 -0.10470 0.18871 11.00000 -1.20000
AFIX 0
C28 1 0.30848 -0.16220 0.13641 11.00000 0.06458 0.05528 0.04838 =
-0.00186 0.00829 -0.00531
AFIX 3
H28A 2 0.26882 -0.17555 0.09550 11.00000 -1.20000
H28B 2 0.36507 -0.15223 0.12909 11.00000 -1.20000
AFIX 0
C29 1 0.30743 -0.22576 0.16225 11.00000 0.11123 0.04902 0.06737 =
-0.00381 -0.01094 0.02073
PART 1
AFIX 23
H29A 2 0.32734 -0.26678 0.13357 10.60000 -1.20000
H29B 2 0.34781 -0.21382 0.20279 10.60000 -1.20000
AFIX 0
PART 0
PART 2
AFIX 23
H29C 2 0.34509 -0.21040 0.20400 10.40000 -1.20000
H29D 2 0.24988 -0.23213 0.16931 10.40000 -1.20000
AFIX 0
PART 0
PART 1
C30A 1 0.22701 -0.24766 0.17111 10.60000 0.09947
AFIX 3
H30A 2 0.20908 -0.21130 0.20426 10.60000 -1.50000
H30B 2 0.22881 -0.29331 0.18139 10.60000 -1.50000
H30C 2 0.18706 -0.25378 0.13160 10.60000 -1.50000
AFIX 0
PART 0
PART 2
C30B 1 0.32920 -0.29824 0.13164 10.40000 0.09040
AFIX 3
H30D 2 0.28641 -0.31744 0.09328 10.40000 -1.50000
H30E 2 0.32896 -0.32973 0.15851 10.40000 -1.50000
H30F 2 0.38468 -0.29565 0.12120 10.40000 -1.50000
AFIX 0
PART 0
C31 1 0.68649 0.13165 0.18280 11.00000 0.02026 0.01933 0.02019 =
0.00514 0.00724 0.00216
C32 1 0.63827 0.11320 0.12243 11.00000 0.02222 0.02063 0.02228 =
0.00534 0.00261 0.00256
AFIX 3
H32 2 0.58515 0.13164 0.11431 11.00000 -1.20000
AFIX 0
C33 1 0.66716 0.06752 0.07383 11.00000 0.02844 0.01916 0.02313 =
0.00400 0.00466 0.00063
C34 1 0.62946 0.04194 0.00695 11.00000 0.03641 0.02240 0.01931 =
0.00051 0.00513 -0.00388
C35 1 0.55347 0.05527 -0.02591 11.00000 0.03721 0.02865 0.02672 =
0.00586 0.00298 -0.00267
AFIX 3
H35 2 0.51702 0.08585 -0.00523 11.00000 -1.20000
AFIX 0
C36 1 0.53218 0.02239 -0.09002 11.00000 0.04959 0.03834 0.02445 =
0.00839 -0.00442 -0.01096
AFIX 3
H36 2 0.48025 0.03032 -0.11349 11.00000 -1.20000
AFIX 0
C37 1 0.58573 -0.02211 -0.11996 11.00000 0.06500 0.03724 0.01855 =
0.00094 0.00408 -0.01223
AFIX 3
H37 2 0.57046 -0.04398 -0.16367 11.00000 -1.20000
AFIX 0
C38 1 0.66189 -0.03478 -0.08690 11.00000 0.06285 0.03015 0.02328 =
-0.00030 0.01182 -0.00333
AFIX 3
H38 2 0.69822 -0.06509 -0.10798 11.00000 -1.20000
AFIX 0
C39 1 0.68459 -0.00284 -0.02301 11.00000 0.04538 0.02299 0.02304 =
0.00222 0.00779 -0.00385
C40 1 0.76212 -0.01000 0.02305 11.00000 0.04105 0.02408 0.02447 =
0.00025 0.01261 0.00357
C41 1 0.74449 0.03798 0.08405 11.00000 0.03106 0.02199 0.02141 =
0.00151 0.01084 0.00197
C42 1 0.79299 0.05405 0.14312 11.00000 0.02444 0.02200 0.02467 =
0.00295 0.00877 0.00621
AFIX 3
H42 2 0.84517 0.03399 0.15065 11.00000 -1.20000
AFIX 0
C43 1 0.76451 0.10053 0.19241 11.00000 0.02213 0.02150 0.01927 =
0.00358 0.00531 0.00101
C44 1 0.81108 0.11901 0.25703 11.00000 0.02047 0.02236 0.02230 =
0.00536 0.00744 0.00135
C45 1 0.88701 0.09416 0.27799 11.00000 0.02370 0.03263 0.02658 =
0.00553 0.00713 0.00782
AFIX 3
H45 2 0.91362 0.06284 0.24891 11.00000 -1.20000
AFIX 0
C46 1 0.92427 0.11511 0.34122 11.00000 0.02193 0.03305 0.03201 =
0.01043 0.00197 0.00550
C47 1 0.88159 0.15746 0.38289 11.00000 0.02774 0.02835 0.02198 =
0.00669 0.00066 0.00213
AFIX 3
H47 2 0.90330 0.17021 0.42655 11.00000 -1.20000
AFIX 0
C48 1 0.80638 0.18072 0.35952 11.00000 0.02494 0.02457 0.01914 =
0.00438 0.00391 0.00118
AFIX 3
H48 2 0.77706 0.20986 0.38793 11.00000 -1.20000
AFIX 0
C49 1 0.76955 -0.08803 0.02529 11.00000 0.04594 0.02686 0.02952 =
0.00077 0.01421 0.00663
AFIX 3
H49A 2 0.78595 -0.11560 -0.01350 11.00000 -1.20000
H49B 2 0.81580 -0.08820 0.06050 11.00000 -1.20000
AFIX 0
C50 1 0.69128 -0.12732 0.03197 11.00000 0.04711 0.02835 0.03537 =
0.00607 0.01104 0.00485
AFIX 3
H50A 2 0.64729 -0.13489 -0.00633 11.00000 -1.20000
H50B 2 0.66949 -0.09722 0.06728 11.00000 -1.20000
AFIX 0
C51 1 0.70919 -0.19978 0.04315 11.00000 0.05128 0.03206 0.03845 =
0.01111 0.00470 0.00358
AFIX 3
H51A 2 0.73568 -0.22808 0.00973 11.00000 -1.20000
H51B 2 0.74973 -0.19175 0.08326 11.00000 -1.20000
AFIX 0
C52 1 0.63133 -0.24298 0.04478 11.00000 0.05562 0.04309 0.04848 =
0.01714 0.00443 0.00009
AFIX 3
H52A 2 0.59098 -0.25117 0.00454 11.00000 -1.20000
H52B 2 0.60464 -0.21444 0.07796 11.00000 -1.20000
AFIX 0
C53 1 0.64832 -0.31554 0.05631 11.00000 0.06559 0.05212 0.06801 =
0.03283 -0.00447 -0.00946
AFIX 3
H53A 2 0.59636 -0.33710 0.06307 11.00000 -1.20000
H53B 2 0.69204 -0.30779 0.09479 11.00000 -1.20000
AFIX 0
C54 1 0.67670 -0.36817 0.00315 11.00000 0.09877 0.03569 0.09501 =
0.02621 -0.01070 0.00309
AFIX 7
H54A 2 0.63554 -0.37365 -0.03573 11.00000 -1.50000
H54B 2 0.68179 -0.41496 0.01117 11.00000 -1.50000
H54C 2 0.73147 -0.34963 -0.00077 11.00000 -1.50000
AFIX 0
C55 1 0.84506 0.01624 0.00953 11.00000 0.04337 0.03234 0.02749 =
0.00097 0.01609 0.00490
AFIX 3
H55A 2 0.89163 0.01451 0.04399 11.00000 -1.20000
H55B 2 0.85487 -0.01811 -0.02893 11.00000 -1.20000
AFIX 0
C56 1 0.84992 0.09085 0.00169 11.00000 0.03685 0.03954 0.03298 =
0.00840 0.00887 0.00270
AFIX 3
H56A 2 0.83090 0.12478 0.03650 11.00000 -1.20000
H56B 2 0.81141 0.09089 -0.03759 11.00000 -1.20000
AFIX 0
C57 1 0.93904 0.11590 -0.00006 11.00000 0.04054 0.03924 0.04829 =
0.00827 0.01599 0.00352
AFIX 3
H57A 2 0.97580 0.12031 0.04099 11.00000 -1.20000
H57B 2 0.96002 0.07868 -0.03155 11.00000 -1.20000
AFIX 0
C58 1 0.94789 0.18642 -0.01475 11.00000 0.04192 0.05019 0.05929 =
0.02135 0.01779 0.00448
AFIX 3
H58A 2 0.92139 0.22284 0.01362 11.00000 -1.20000
H58B 2 0.91725 0.18071 -0.05795 11.00000 -1.20000
AFIX 0
C59 1 1.03886 0.21265 -0.00863 11.00000 0.04599 0.06077 0.12630 =
0.03705 0.03259 0.00607
AFIX 3
H59A 2 1.06557 0.17546 -0.03614 11.00000 -1.20000
H59B 2 1.06896 0.21915 0.03483 11.00000 -1.20000
AFIX 0
C60 1 1.04943 0.28205 -0.02535 11.00000 0.06845 0.06813 0.18446 =
0.05679 0.05662 0.00541
AFIX 7
H60A 2 1.02551 0.27511 -0.06977 11.00000 -1.50000
H60B 2 1.10953 0.29793 -0.01652 11.00000 -1.50000
H60C 2 1.02031 0.31894 -0.00030 11.00000 -1.50000
AFIX 0
C61 1 0.79630 0.47038 0.30037 11.00000 0.02336 0.01691 0.02004 =
0.00376 0.00761 0.00369
C62 1 0.88057 0.49626 0.31036 11.00000 0.02392 0.02025 0.02113 =
0.00514 0.00348 0.00446
AFIX 3
H62 2 0.92297 0.47887 0.33609 11.00000 -1.20000
AFIX 0
C63 1 0.90235 0.54786 0.28297 11.00000 0.02158 0.01957 0.02646 =
0.00410 0.00790 0.00139
C64 1 0.98432 0.58551 0.28851 11.00000 0.02199 0.02562 0.03018 =
0.00500 0.00861 0.00078
C65 1 1.06317 0.58132 0.32314 11.00000 0.02413 0.03301 0.03874 =
0.00569 0.01182 0.00181
AFIX 3
H65 2 1.07080 0.54892 0.34777 11.00000 -1.20000
AFIX 0
C66 1 1.13087 0.62537 0.32091 11.00000 0.02331 0.04028 0.05213 =
0.00556 0.01094 -0.00242
AFIX 3
H66 2 1.18499 0.62361 0.34490 11.00000 -1.20000
AFIX 0
C67 1 1.12006 0.67173 0.28429 11.00000 0.03389 0.03946 0.06753 =
0.01197 0.01904 -0.00880
AFIX 3
H67 2 1.16697 0.70115 0.28314 11.00000 -1.20000
AFIX 0
C68 1 1.04157 0.67599 0.24962 11.00000 0.03627 0.03662 0.05806 =
0.01879 0.01678 -0.00281
AFIX 3
H68 2 1.03468 0.70754 0.22418 11.00000 -1.20000
AFIX 0
C69 1 0.97344 0.63305 0.25215 11.00000 0.02960 0.02689 0.03988 =
0.01020 0.01139 0.00010
C70 1 0.88087 0.63148 0.22150 11.00000 0.02837 0.02503 0.03762 =
0.01471 0.00908 0.00154
C71 1 0.84195 0.57446 0.24417 11.00000 0.02645 0.02018 0.02667 =
0.00712 0.00748 0.00050
C72 1 0.75858 0.54882 0.23258 11.00000 0.02460 0.02208 0.02541 =
0.00710 0.00386 0.00398
AFIX 3
H72 2 0.71696 0.56636 0.20636 11.00000 -1.20000
AFIX 0
C73 1 0.73596 0.49712 0.26015 11.00000 0.01927 0.02072 0.02058 =
0.00210 0.00315 0.00165
C74 1 0.64866 0.47069 0.25326 11.00000 0.01843 0.01791 0.02195 =
0.00286 0.00464 0.00197
C75 1 0.57882 0.49123 0.21791 11.00000 0.02490 0.02361 0.02495 =
0.00741 0.00363 0.00342
AFIX 3
H75 2 0.58635 0.52131 0.19255 11.00000 -1.20000
AFIX 0
C76 1 0.49837 0.46789 0.22034 11.00000 0.02132 0.02404 0.02619 =
0.00031 0.00244 0.00619
C77 1 0.48960 0.42583 0.25982 11.00000 0.01878 0.02426 0.03160 =
0.00206 0.00810 0.00154
AFIX 3
H77 2 0.43553 0.41178 0.26477 11.00000 -1.20000
AFIX 0
C78 1 0.56064 0.40508 0.29150 11.00000 0.02043 0.02206 0.02690 =
0.00426 0.00943 0.00164
AFIX 3
H78 2 0.55415 0.37498 0.31701 11.00000 -1.20000
AFIX 0
C79 1 0.84597 0.70479 0.24504 11.00000 0.03397 0.02470 0.04862 =
0.01573 0.01027 0.00272
AFIX 3
H79A 2 0.87068 0.73924 0.22703 11.00000 -1.20000
H79B 2 0.78447 0.69928 0.22867 11.00000 -1.20000
AFIX 0
C80 1 0.86269 0.73737 0.31536 11.00000 0.03848 0.02756 0.04773 =
0.00939 0.00596 0.00494
AFIX 3
H80A 2 0.92417 0.74478 0.33192 11.00000 -1.20000
H80B 2 0.83925 0.70277 0.33380 11.00000 -1.20000
AFIX 0
C81 1 0.82419 0.80820 0.33580 11.00000 0.04077 0.03023 0.05308 =
0.01147 0.01211 0.00625
AFIX 3
H81A 2 0.83905 0.83955 0.31116 11.00000 -1.20000
H81B 2 0.76217 0.79909 0.32598 11.00000 -1.20000
AFIX 0
C82 1 0.85180 0.84716 0.40452 11.00000 0.04633 0.03705 0.05820 =
0.00464 0.00688 0.00953
AFIX 3
H82A 2 0.91354 0.85823 0.41370 11.00000 -1.20000
H82B 2 0.83967 0.81469 0.42895 11.00000 -1.20000
AFIX 0
C83 1 0.81164 0.91770 0.42690 11.00000 0.05509 0.04509 0.06025 =
0.01106 0.02161 0.01578
AFIX 3
H83A 2 0.74970 0.90784 0.41491 11.00000 -1.20000
H83B 2 0.82730 0.93521 0.47295 11.00000 -1.20000
AFIX 0
C84 1 0.83707 0.97487 0.40020 11.00000 0.13234 0.04339 0.12365 =
0.01689 0.07312 0.01498
AFIX 7
H84A 2 0.82045 0.95835 0.35456 11.00000 -1.50000
H84B 2 0.89829 0.98562 0.41257 11.00000 -1.50000
H84C 2 0.80958 1.01825 0.41598 11.00000 -1.50000
AFIX 0
C85 1 0.86618 0.61009 0.14985 11.00000 0.03858 0.03551 0.03839 =
0.02107 0.01116 0.00287
AFIX 3
H85A 2 0.80510 0.60855 0.13306 11.00000 -1.20000
H85B 2 0.89434 0.64822 0.13772 11.00000 -1.20000
AFIX 0
C86 1 0.89651 0.53897 0.11897 11.00000 0.03842 0.04052 0.03448 =
0.01256 0.01113 0.00359
AFIX 3
H86A 2 0.95850 0.54138 0.13189 11.00000 -1.20000
H86B 2 0.87207 0.50067 0.13298 11.00000 -1.20000
AFIX 0
C87 1 0.87245 0.51993 0.04856 11.00000 0.04941 0.05351 0.03952 =
0.01528 0.01230 0.00683
AFIX 3
H87A 2 0.89933 0.55738 0.03488 11.00000 -1.20000
H87B 2 0.81078 0.52084 0.03630 11.00000 -1.20000
AFIX 0
C88 1 0.89744 0.44786 0.01426 11.00000 0.04727 0.06240 0.04480 =
0.00597 0.01238 0.00519
AFIX 3
H88A 2 0.95867 0.44580 0.02800 11.00000 -1.20000
H88B 2 0.86802 0.41000 0.02590 11.00000 -1.20000
AFIX 0
C89 1 0.87572 0.43116 -0.05580 11.00000 0.08100 0.08142 0.05043 =
0.00254 0.01164 -0.00115
PART 1
AFIX 23
H89A 2 0.90934 0.46603 -0.06804 10.67000 -1.20000
H89B 2 0.89326 0.38298 -0.07390 10.67000 -1.20000
AFIX 0
PART 0
PART 2
AFIX 23
H89C 2 0.81493 0.43688 -0.06696 10.33000 -1.20000
H89D 2 0.90551 0.46988 -0.06614 10.33000 -1.20000
AFIX 0
PART 0
PART 1
C90A 1 0.79036 0.43249 -0.08270 10.67000 0.08139
AFIX 3
H90A 2 0.75586 0.40669 -0.06347 10.67000 -1.50000
H90B 2 0.77948 0.40941 -0.12774 10.67000 -1.50000
H90C 2 0.77611 0.48229 -0.07488 10.67000 -1.50000
AFIX 0
PART 0
PART 2
C90B 1 0.88925 0.36860 -0.09604 10.33000 0.05994
AFIX 3
H90D 2 0.94514 0.37252 -0.10558 10.33000 -1.50000
H90E 2 0.84651 0.35646 -0.13482 10.33000 -1.50000
H90F 2 0.88638 0.33097 -0.07532 10.33000 -1.50000
AFIX 0
PART 0
C91 1 0.74498 0.46356 0.41566 11.00000 0.01919 0.02181 0.02020 =
0.00673 0.00727 0.00190
C92 1 0.67841 0.50318 0.43139 11.00000 0.02119 0.02327 0.02360 =
0.00447 0.00467 0.00484
AFIX 3
H92 2 0.63110 0.50377 0.39984 11.00000 -1.20000
AFIX 0
C93 1 0.68089 0.54134 0.49262 11.00000 0.01883 0.01932 0.02599 =
0.00392 0.00593 0.00346
C94 1 0.61732 0.58322 0.51995 11.00000 0.01810 0.02143 0.02875 =
0.00482 0.00834 0.00581
C95 1 0.53630 0.59166 0.49188 11.00000 0.02480 0.03375 0.03088 =
0.00584 0.00721 0.00808
AFIX 3
H95 2 0.51549 0.56967 0.44860 11.00000 -1.20000
AFIX 0
C96 1 0.48655 0.63346 0.52826 11.00000 0.02247 0.03982 0.04102 =
0.00852 0.00951 0.00898
AFIX 3
H96 2 0.43094 0.64006 0.50972 11.00000 -1.20000
AFIX 0
C97 1 0.51745 0.66539 0.59142 11.00000 0.02721 0.03073 0.04283 =
0.00815 0.01940 0.00915
AFIX 3
H97 2 0.48338 0.69476 0.61569 11.00000 -1.20000
AFIX 0
C98 1 0.59792 0.65485 0.61969 11.00000 0.02644 0.02894 0.02691 =
0.00418 0.01241 0.00293
AFIX 3
H98 2 0.61829 0.67537 0.66321 11.00000 -1.20000
AFIX 0
C99 1 0.64851 0.61402 0.58341 11.00000 0.02079 0.01946 0.02891 =
0.00475 0.01106 0.00248
C100 1 0.73675 0.59187 0.60288 11.00000 0.01827 0.02432 0.02153 =
0.00067 0.00642 0.00246
C101 1 0.75036 0.54394 0.54058 11.00000 0.02150 0.02110 0.02268 =
0.00348 0.00733 0.00239
C102 1 0.81757 0.50490 0.52655 11.00000 0.01940 0.02265 0.02243 =
0.00401 0.00599 0.00257
AFIX 3
H102 2 0.86536 0.50605 0.55829 11.00000 -1.20000
AFIX 0
C103 1 0.81416 0.46348 0.46458 11.00000 0.01976 0.01678 0.02325 =
0.00409 0.00730 0.00231
C104 1 0.87819 0.41556 0.44539 11.00000 0.02003 0.01974 0.02058 =
0.00550 0.00742 0.00077
C105 1 0.95061 0.40524 0.48462 11.00000 0.02081 0.02193 0.02139 =
0.00478 0.00676 0.00332
AFIX 3
H105 2 0.96336 0.43210 0.52734 11.00000 -1.20000
AFIX 0
C106 1 1.00420 0.35511 0.46074 11.00000 0.01798 0.02373 0.02603 =
0.00800 0.00525 0.00277
C107 1 0.98490 0.31851 0.39736 11.00000 0.02178 0.02206 0.02559 =
0.00124 0.01111 0.00359
AFIX 3
H107 2 1.02089 0.28495 0.37950 11.00000 -1.20000
AFIX 0
C108 1 0.91324 0.33177 0.36105 11.00000 0.02174 0.02066 0.02577 =
0.00353 0.01064 0.00206
AFIX 3
H108 2 0.90070 0.30672 0.31790 11.00000 -1.20000
AFIX 0
C109 1 0.73762 0.55005 0.65137 11.00000 0.02585 0.02604 0.02219 =
0.00223 0.00675 0.00280
AFIX 3
H10A 2 0.79619 0.53978 0.66556 11.00000 -1.20000
H10B 2 0.71903 0.58078 0.68800 11.00000 -1.20000
AFIX 0
C110 1 0.68200 0.47964 0.62734 11.00000 0.03190 0.02970 0.03158 =
0.00785 0.00616 -0.00061
AFIX 3
H11A 2 0.62621 0.48834 0.60558 11.00000 -1.20000
H11B 2 0.70722 0.44528 0.59645 11.00000 -1.20000
AFIX 0
C111 1 0.66984 0.44572 0.67788 11.00000 0.03791 0.02977 0.03593 =
0.00948 0.01792 0.00778
AFIX 3
H11C 2 0.72480 0.44801 0.70630 11.00000 -1.20000
H11D 2 0.63185 0.47371 0.70253 11.00000 -1.20000
AFIX 0
C112 1 0.63328 0.36796 0.65151 11.00000 0.03255 0.03694 0.03648 =
0.01226 0.00780 0.00045
AFIX 3
H11E 2 0.57772 0.36639 0.62404 11.00000 -1.20000
H11F 2 0.67034 0.34092 0.62538 11.00000 -1.20000
AFIX 0
C113 1 0.62289 0.33083 0.69973 11.00000 0.07305 0.04221 0.04622 =
0.01834 0.00823 -0.00827
AFIX 3
H11G 2 0.57842 0.35231 0.72121 11.00000 -1.20000
H11H 2 0.67600 0.33863 0.73126 11.00000 -1.20000
AFIX 0
C114 1 0.59771 0.25116 0.67141 11.00000 0.11420 0.04492 0.07011 =
0.02584 0.00688 -0.01414
AFIX 7
H11I 2 0.54282 0.24310 0.64265 11.00000 -1.50000
H11J 2 0.59488 0.22887 0.70469 11.00000 -1.50000
H11K 2 0.64035 0.22981 0.64861 11.00000 -1.50000
AFIX 0
C115 1 0.80435 0.65642 0.62662 11.00000 0.02327 0.02589 0.02397 =
-0.00043 0.00873 -0.00005
AFIX 3
H11L 2 0.86017 0.63788 0.63481 11.00000 -1.20000
H11M 2 0.80352 0.67921 0.59275 11.00000 -1.20000
AFIX 0
C116 1 0.79548 0.71435 0.68549 11.00000 0.03278 0.02994 0.03155 =
-0.00515 0.01360 -0.00458
AFIX 3
H11N 2 0.73888 0.73177 0.67829 11.00000 -1.20000
H11O 2 0.79960 0.69259 0.72025 11.00000 -1.20000
AFIX 0
C117 1 0.86031 0.77799 0.70447 11.00000 0.03235 0.02933 0.03038 =
-0.00276 0.01373 -0.00290
AFIX 3
H11P 2 0.85532 0.80068 0.67022 11.00000 -1.20000
H11Q 2 0.91703 0.76065 0.71086 11.00000 -1.20000
AFIX 0
C118 1 0.85109 0.83421 0.76370 11.00000 0.03195 0.03306 0.02801 =
-0.00340 0.01222 -0.00101
AFIX 3
H11R 2 0.85858 0.81189 0.79823 11.00000 -1.20000
H11S 2 0.79332 0.84960 0.75790 11.00000 -1.20000
AFIX 0
C119 1 0.91330 0.89998 0.78241 11.00000 0.06130 0.04099 0.03900 =
-0.01112 0.02264 -0.01801
AFIX 3
H11T 2 0.90357 0.92423 0.74913 11.00000 -1.20000
H11U 2 0.97107 0.88456 0.78596 11.00000 -1.20000
AFIX 0
C120 1 0.90686 0.95278 0.84398 11.00000 0.06596 0.04335 0.04328 =
-0.01663 0.01610 -0.01069
AFIX 7
H12A 2 0.84990 0.96857 0.84073 11.00000 -1.50000
H12B 2 0.94767 0.99433 0.85334 11.00000 -1.50000
H12C 2 0.91853 0.92971 0.87750 11.00000 -1.50000
AFIX 0

Cl3 3 0.93503 0.20618 0.56210 11.00000 0.05962 0.22276 0.06400 =
0.02424 0.00629 0.05144
C121 1 0.83027 0.21368 0.53469 11.00000 0.04514 0.08700 0.04040 =
0.01059 0.01310 0.01443
C122 1 0.77185 0.15153 0.51990 11.00000 0.12597 0.07006 0.05571 =
0.01857 0.04305 0.03887
AFIX 3
H122 2 0.78882 0.10728 0.52595 11.00000 -1.20000
AFIX 0
C123 1 0.68732 0.16159 0.49481 11.00000 0.06504 0.06562 0.05164 =
0.00089 0.02550 -0.01171
AFIX 3
H123 2 0.64493 0.12299 0.48352 11.00000 -1.20000
AFIX 0
C124 1 0.66710 0.22607 0.48739 11.00000 0.06281 0.07027 0.04067 =
0.00181 0.01560 0.00849
AFIX 3
H124 2 0.61021 0.23218 0.47152 11.00000 -1.20000
AFIX 0
C125 1 0.72429 0.28141 0.50232 11.00000 0.06580 0.08253 0.03824 =
0.00932 0.01608 0.00985
AFIX 3
H125 2 0.70880 0.32599 0.49623 11.00000 -1.20000
AFIX 0
C126 1 0.80498 0.27433 0.52522 11.00000 0.06268 0.06887 0.03859 =
0.00933 0.01958 0.00473
AFIX 3
H126 2 0.84531 0.31435 0.53559 11.00000 -1.20000
AFIX 0

PART 1
Cl4A 3 0.57036 0.43959 0.00432 10.75000 0.08256 0.08367 0.12116 =
0.05852 0.01937 0.02778
C127 1 0.62881 0.37571 0.03078 10.75000 0.04445
C128 1 0.60584 0.30495 0.00186 10.75000 0.05288 0.07022 0.05651 =
0.01358 -0.00070 -0.00933
AFIX 3
H128 2 0.55945 0.28992 -0.03248 10.75000 -1.20000
AFIX 0
C129 1 0.65311 0.25463 0.02465 10.75000 0.08384 0.03848 0.05167 =
0.00746 0.02843 0.00085
AFIX 3
H129 2 0.63852 0.20478 0.00560 10.75000 -1.20000
AFIX 0
C130 1 0.71817 0.27772 0.07275 10.75000 0.07051 0.06121 0.05218 =
0.03159 0.03007 0.02050
AFIX 3
H130 2 0.74964 0.24335 0.08763 10.75000 -1.20000
AFIX 0
C131 1 0.74056 0.34939 0.10146 10.75000 0.05272 0.07413 0.04764 =
0.03140 0.00779 0.00228
AFIX 3
H131 2 0.78686 0.36444 0.13584 10.75000 -1.20000
AFIX 0
C132 1 0.69560 0.39889 0.08014 10.75000 0.05461 0.04902 0.04045 =
0.01239 0.00924 -0.00988
AFIX 3
H132 2 0.71075 0.44866 0.09925 10.75000 -1.20000
AFIX 0

PART 0
PART 2
Cl4B 3 0.62152 0.47586 0.05558 10.25000 0.09100 0.06640 0.09376 =
0.04636 0.04958 0.03263
AFIX 6
C227 1 0.64306 0.38937 0.04925 10.25000 0.03884
C228 1 0.59530 0.33683 -0.00108 10.25000 0.08958
AFIX 3
H228 2 0.55112 0.34970 -0.02882 10.25000 -1.20000
C229 1 0.61217 0.26551 -0.01083 10.25000 0.09474
H229 2 0.57956 0.22959 -0.04520 10.25000 -1.20000
C230 1 0.67681 0.24662 0.02975 10.25000 0.08090
H230 2 0.68837 0.19785 0.02308 10.25000 -1.20000
C231 1 0.72459 0.29911 0.08005 10.25000 0.04749
H231 2 0.76877 0.28624 0.10779 10.25000 -1.20000
C232 1 0.70769 0.37053 0.08980 10.25000 0.04145
H232 2 0.74033 0.40640 0.12420 10.25000 -1.20000
AFIX 0

PART 0
C133 1 0.94223 0.24112 0.16766 11.00000 0.07432 0.23453 0.07961 =
0.05291 0.03715 0.07510
AFIX 3
H13A 2 0.90666 0.23482 0.12636 11.00000 -1.50000
H13B 2 0.91055 0.22267 0.19336 11.00000 -1.50000
H13C 2 0.99220 0.21478 0.16334 11.00000 -1.50000
AFIX 0
C134 1 0.96850 0.31796 0.19850 11.00000 0.06850 0.14962 0.11949 =
0.05136 0.03813 0.00466
AFIX 3
H13D 2 0.99509 0.32285 0.24244 11.00000 -1.20000
H13E 2 0.91910 0.34649 0.19811 11.00000 -1.20000
AFIX 0
PART 1
C135 1 1.03270 0.34136 0.16934 10.67000 0.05087 0.05014 0.04571 =
0.00610 0.01494 0.01289
AFIX 3
H13F 2 1.08381 0.31506 0.17242 10.67000 -1.20000
H13G 2 1.00750 0.33314 0.12462 10.67000 -1.20000
AFIX 0
C136 1 1.05793 0.41900 0.19758 10.67000 0.09169 0.04491 0.07381 =
0.01107 0.00398 0.01889
AFIX 3
H13H 2 1.07952 0.42688 0.24275 10.67000 -1.20000
H13I 2 1.00673 0.44489 0.19265 10.67000 -1.20000
AFIX 0
PART 0
PART 2
C235 1 1.00400 0.38467 0.18423 10.33000 0.06816
AFIX 3
H23J 2 0.96747 0.39098 0.14636 10.33000 -1.20000
H23K 2 1.00193 0.42742 0.21930 10.33000 -1.20000
AFIX 0
C236 1 1.09186 0.38008 0.17445 10.33000 0.06144
AFIX 3
H23L 2 1.12677 0.36687 0.20964 10.33000 -1.20000
H23M 2 1.09212 0.34132 0.13589 10.33000 -1.20000
AFIX 0
PART 0
C137 1 1.12983 0.44643 0.16949 11.00000 0.13238 0.06918 0.09480 =
0.03276 -0.00755 -0.03817
PART 1
AFIX 3
H13N 2 1.11529 0.43101 0.12385 11.00000 -1.50000
H13O 2 1.18327 0.42818 0.18381 11.00000 -1.50000
H13P 2 1.13532 0.49890 0.18442 11.00000 -1.50000
AFIX 0

C138 1 1.13168 -0.04760 0.36423 10.75000 0.07529
AFIX 3
H13T 2 1.14630 -0.00703 0.34951 10.75000 -1.50000
H13U 2 1.17117 -0.04579 0.40303 10.75000 -1.50000
H13V 2 1.07440 -0.04504 0.37178 10.75000 -1.50000
AFIX 0
C139 1 1.13813 -0.11708 0.31526 10.75000 0.17450 0.07060 0.09662 =
0.00024 0.05167 -0.06754
AFIX 3
H13W 2 1.12165 -0.15850 0.32900 10.75000 -1.20000
H13X 2 1.19625 -0.12114 0.30835 10.75000 -1.20000
AFIX 0
C140 1 1.07410 -0.11618 0.25209 10.75000 0.12003 0.08622 0.09770 =
0.03137 0.00656 -0.03887
AFIX 3
H14A 2 1.09570 -0.07665 0.23815 10.75000 -1.20000
H14B 2 1.07763 -0.16142 0.21998 10.75000 -1.20000
AFIX 0
C141 1 0.98198 -0.10799 0.25312 10.75000 0.08929 0.11048 0.17084 =
0.03177 0.05485 -0.01012
AFIX 3
H14C 2 0.97596 -0.05967 0.27991 10.75000 -1.20000
H14D 2 0.96023 -0.14374 0.27119 10.75000 -1.20000
AFIX 0
PART 0
PART 2
C238 1 1.12045 -0.09100 0.41395 10.25000 21.00000
AFIX 3
H2LA 2 1.13703 -0.13953 0.41141 10.25000 -1.50000
H2LB 2 1.07144 -0.08323 0.43334 10.25000 -1.50000
H2LC 2 1.16719 -0.05589 0.43909 10.25000 -1.50000
AFIX 0
C239 1 1.10025 -0.08636 0.34565 10.25000 21.00000
AFIX 3
H2JA 2 1.11293 -0.03438 0.35239 10.25000 -1.20000
H2JB 2 1.14457 -0.10995 0.32515 10.25000 -1.20000
AFIX 0
C240 1 1.02373 -0.09798 0.29180 10.25000 0.09229
AFIX 3
H2HA 2 0.98167 -0.06437 0.30465 10.25000 -1.20000
H2HB 2 1.00042 -0.14657 0.28905 10.25000 -1.20000
AFIX 0
C241 1 1.02217 -0.10209 0.22304 10.25000 0.07707
AFIX 3
H2BA 2 1.05784 -0.13931 0.20525 10.25000 -1.20000
H2BB 2 1.04506 -0.05459 0.22264 10.25000 -1.20000
AFIX 0
PART 0
C142 1 0.92971 -0.11800 0.18766 11.00000 0.09778 0.11166 0.14676 =
0.05589 -0.01983 -0.01751
PART 1
AFIX 3
H14E 2 0.96135 -0.14236 0.15665 10.75000 -1.50000
H14F 2 0.91708 -0.07101 0.18209 10.75000 -1.50000
H14G 2 0.87706 -0.14696 0.18229 10.75000 -1.50000
AFIX 0
PART 0
PART 2
AFIX 3
H14H 2 0.92666 -0.13219 0.14258 10.25000 -1.50000
H14I 2 0.89912 -0.07537 0.19924 10.25000 -1.50000
H14J 2 0.90438 -0.15729 0.19924 10.25000 -1.50000
AFIX 0
PART 0
C143 1 0.59816 -0.28661 0.21325 10.67000 0.04794
C144 1 0.67136 -0.05815 0.21458 10.67000 0.07007
C145 1 0.58571 -0.09070 0.22384 10.67000 0.07412
C146 1 0.61348 -0.17406 0.22403 10.67000 0.12652
C147 1 0.55864 -0.15142 0.22512 10.33000 0.05440
C148 1 0.59205 -0.22645 0.20621 10.33000 0.09271
C149 1 0.69220 -0.16879 0.20367 10.33000 0.10835
C150 1 0.54707 -0.28534 0.20407 10.33000 0.07437
C151 1 0.55306 -0.19406 0.24728 10.25000 0.08918
C152 1 0.70413 -0.08983 0.20921 10.25000 0.04943
C153 1 0.63721 -0.09285 0.23483 10.25000 0.08267
HKLF 4
END
;

#===END

data_3a
_database_code_depnum_ccdc_archive 'CCDC 869124'
#TrackingRef '- Mhamedi.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C122 H144 Ir2 N6 O2'
_chemical_formula_sum            'C122 H144 Ir2 N6 O2'
_chemical_formula_weight         2110.83
_chemical_absolute_configuration ad

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21'

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

_cell_length_a                   12.4152(5)
_cell_length_b                   24.9244(12)
_cell_length_c                   16.7445(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.503(11)
_cell_angle_gamma                90.00
_cell_volume                     5179.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    6136
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      25.83

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.015
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2176
_exptl_absorpt_coefficient_mu    2.621
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6860
_exptl_absorpt_correction_T_max  0.9613
_exptl_absorpt_process_details   
'SADABS 2006/1 (Bruker), R(int)=0.099 before correction'
_exptl_twin_twinlaw_details      '-1 0 0 0 -1 0 0 0 -1'

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 1.00 0.0070
0.00 0.00 -1.00 0.0080
1.00 0.00 0.00 0.0250
-1.00 0.00 0.00 0.0250
0.00 1.00 0.00 0.0750
0.00 -1.00 0.00 0.0750

_exptl_special_details           
;The data collection nominally covered a hemisphere of reciprocal
space, by a combination of 3 runs of narrow-frame \w-scans (scan
width 0.3\% \w, 60s exposure), every run at a different \f angle.
Crystal to detector distance 4.85 cm. The crystal was a racemic twin.
12151 unique reflections after merging Friedel equivalents.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART 6K CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 5.6
_diffrn_standards_number         0
_diffrn_reflns_number            40071
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_av_sigmaI/netI    0.1726
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.22
_diffrn_reflns_theta_max         27.50
_reflns_number_total             23232
_reflns_number_gt                15379
_reflns_threshold_expression     I>2\s(I)
_reflns_Friedel_coverage         0.91

_computing_data_collection       'SMART version 5.625 (Bruker, 2001)'
_computing_cell_refinement       'SAINT version 7.46A (Bruker, 2007)'
_computing_data_reduction        'SAINT version 7.46A (Bruker, 2007)'
_computing_structure_solution    'SHELXTL version 6.14 (Bruker, 2003)'
_computing_structure_refinement  'SHELXTL version 6.14 (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL version 6.14 (Bruker, 2003)'
_computing_publication_material  'SHELXTL version 6.14 (Bruker, 2003)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. Methyl groups
were refined as rigid bodies rotating around C---C bonds, with a common
refined U for three H atoms. Other H atoms: riding model. C(58), C(59) and
the hydrogens attached to them and to C(6), are disordered between
positions A and B in the 2:1 ratio. C(89) and C(90) with attached hydrogens
are disordered equally between positions A and B.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.203(8)
_refine_ls_number_reflns         23232
_refine_ls_number_parameters     1191
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1337
_refine_ls_wR_factor_gt          0.1093
_refine_ls_goodness_of_fit_ref   0.664
_refine_ls_restrained_S_all      0.664
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.45371(3) 0.459235(14) 0.74024(2) 0.01693(9) Uani 1 1 d . . .
Ir2 Ir 0.33716(3) 0.540711(14) 0.87620(2) 0.01672(9) Uani 1 1 d . . .
O1 O 0.5046(10) 0.6232(4) 0.7081(7) 0.076(4) Uani 1 1 d . . .
O2 O 0.2657(7) 0.3858(4) 0.9148(6) 0.061(3) Uani 1 1 d . . .
N1 N 0.4241(6) 0.5467(4) 0.7619(5) 0.0207(18) Uani 1 1 d . . .
N2 N 0.3551(6) 0.4552(4) 0.8456(5) 0.0202(17) Uani 1 1 d . . .
N3 N 0.5926(6) 0.4566(5) 0.8072(4) 0.0173(16) Uani 1 1 d . . .
N4 N 0.3236(6) 0.4513(4) 0.6638(5) 0.0154(19) Uani 1 1 d . . .
N5 N 0.4765(6) 0.5426(5) 0.9413(4) 0.0187(16) Uani 1 1 d . . .
N6 N 0.1924(6) 0.5465(5) 0.8157(4) 0.0178(18) Uani 1 1 d . . .
C01 C 0.4624(10) 0.5845(5) 0.7346(7) 0.033(3) Uani 1 1 d . . .
C02 C 0.3111(9) 0.4195(5) 0.8801(7) 0.025(3) Uani 1 1 d . . .
C1 C 0.7496(8) 0.4915(4) 0.6326(6) 0.022(2) Uani 1 1 d . . .
H1 H 0.8220 0.4924 0.6524 0.026 Uiso 1 1 d R . .
C2 C 0.6676(7) 0.4788(4) 0.6836(6) 0.023(2) Uani 1 1 d . . .
C3 C 0.5583(7) 0.4746(4) 0.6548(5) 0.018(2) Uani 1 1 d . . .
C4 C 0.5380(8) 0.4855(4) 0.5745(6) 0.023(2) Uani 1 1 d . . .
H4 H 0.4664 0.4833 0.5534 0.027 Uiso 1 1 d R . .
C5 C 0.5346(7) 0.5135(4) 0.3835(6) 0.0195(19) Uani 1 1 d . . .
H5 H 0.4629 0.5071 0.3997 0.023 Uiso 1 1 d R . .
C6 C 0.5573(8) 0.5250(4) 0.3041(6) 0.024(2) Uani 1 1 d . . .
H6 H 0.5002 0.5262 0.2652 0.028 Uiso 1 1 d R . .
C7 C 0.6637(7) 0.5348(4) 0.2820(6) 0.025(2) Uani 1 1 d . . .
H7 H 0.6778 0.5419 0.2276 0.030 Uiso 1 1 d R . .
C8 C 0.7472(8) 0.5341(4) 0.3367(5) 0.025(2) Uani 1 1 d . . .
H8 H 0.8186 0.5418 0.3212 0.030 Uiso 1 1 d R . .
C9 C 0.8040(8) 0.5158(4) 0.4867(6) 0.027(2) Uani 1 1 d . . .
C10 C 0.7272(7) 0.5026(4) 0.5531(5) 0.021(2) Uani 1 1 d . . .
C11 C 0.6227(8) 0.4989(4) 0.5244(5) 0.020(2) Uani 1 1 d . . .
C12 C 0.6203(8) 0.5119(4) 0.4372(6) 0.021(2) Uani 1 1 d . . .
C13 C 0.7259(8) 0.5222(4) 0.4150(6) 0.023(2) Uani 1 1 d . . .
C14 C 0.6843(7) 0.4668(4) 0.7676(5) 0.0195(19) Uani 1 1 d . . .
C15 C 0.7836(7) 0.4632(5) 0.8078(6) 0.031(2) Uani 1 1 d . . .
H15 H 0.8473 0.4723 0.7805 0.037 Uiso 1 1 d R . .
C16 C 0.7909(9) 0.4462(4) 0.8864(6) 0.028(3) Uani 1 1 d . . .
H16 H 0.8590 0.4431 0.9133 0.034 Uiso 1 1 d R . .
C17 C 0.6971(8) 0.4337(4) 0.9254(6) 0.023(2) Uani 1 1 d . . .
H17 H 0.6988 0.4215 0.9792 0.028 Uiso 1 1 d R . .
C18 C 0.6005(7) 0.4400(4) 0.8838(5) 0.0183(19) Uani 1 1 d . . .
H18 H 0.5360 0.4317 0.9103 0.022 Uiso 1 1 d R . .
C19 C 0.8712(9) 0.5656(4) 0.5049(7) 0.027(2) Uani 1 1 d . . .
H191 H 0.9152 0.5731 0.4577 0.032 Uiso 1 1 d R . .
H192 H 0.9217 0.5574 0.5500 0.032 Uiso 1 1 d R . .
C20 C 0.8099(9) 0.6163(5) 0.5242(7) 0.034(3) Uani 1 1 d . . .
H201 H 0.7639 0.6265 0.4775 0.041 Uiso 1 1 d R . .
H202 H 0.7619 0.6084 0.5690 0.041 Uiso 1 1 d R . .
C21 C 0.8827(10) 0.6635(5) 0.5464(8) 0.048(3) Uani 1 1 d . . .
H211 H 0.9257 0.6541 0.5950 0.057 Uiso 1 1 d R . .
H212 H 0.9334 0.6703 0.5029 0.057 Uiso 1 1 d R . .
C22 C 0.8193(12) 0.7139(6) 0.5625(9) 0.058(4) Uani 1 1 d . . .
H221 H 0.7695 0.7070 0.6065 0.069 Uiso 1 1 d R . .
H222 H 0.7748 0.7224 0.5142 0.069 Uiso 1 1 d R . .
C23 C 0.8892(13) 0.7634(6) 0.5847(9) 0.066(4) Uani 1 1 d . . .
H231 H 0.9337 0.7722 0.5383 0.079 Uiso 1 1 d R . .
H232 H 0.8396 0.7939 0.5926 0.079 Uiso 1 1 d R . .
C24 C 0.9612(12) 0.7589(6) 0.6589(9) 0.060(4) Uani 1 1 d . . .
H241 H 1.0026 0.7922 0.6648 0.090 Uiso 1 1 d R . .
H242 H 1.0108 0.7287 0.6527 0.090 Uiso 1 1 d R . .
H243 H 0.9183 0.7533 0.7065 0.090 Uiso 1 1 d R . .
C25 C 0.8794(7) 0.4663(5) 0.4722(6) 0.031(3) Uani 1 1 d . . .
H251 H 0.9309 0.4765 0.4307 0.037 Uiso 1 1 d R . .
H252 H 0.9218 0.4591 0.5219 0.037 Uiso 1 1 d R . .
C26 C 0.8230(9) 0.4151(4) 0.4455(7) 0.035(3) Uani 1 1 d . . .
H261 H 0.7514 0.4134 0.4701 0.042 Uiso 1 1 d R . .
H262 H 0.8112 0.4159 0.3868 0.042 Uiso 1 1 d R . .
C27 C 0.8860(11) 0.3647(5) 0.4676(8) 0.043(3) Uani 1 1 d . . .
H271 H 0.9622 0.3701 0.4536 0.052 Uiso 1 1 d R . .
H272 H 0.8576 0.3344 0.4351 0.052 Uiso 1 1 d R . .
C28 C 0.8829(10) 0.3497(5) 0.5546(7) 0.040(3) Uani 1 1 d . . .
H281 H 0.8985 0.3817 0.5878 0.048 Uiso 1 1 d R . .
H282 H 0.9397 0.3227 0.5666 0.048 Uiso 1 1 d R . .
C29 C 0.7730(13) 0.3257(7) 0.5782(9) 0.074(5) Uani 1 1 d . . .
H291 H 0.7155 0.3507 0.5599 0.088 Uiso 1 1 d R . .
H292 H 0.7617 0.2912 0.5499 0.088 Uiso 1 1 d R . .
C30 C 0.7623(13) 0.3171(7) 0.6655(11) 0.081(6) Uani 1 1 d . . .
H301 H 0.6910 0.3023 0.6763 0.121 Uiso 1 1 d R . .
H302 H 0.7717 0.3512 0.6939 0.121 Uiso 1 1 d R . .
H303 H 0.8180 0.2917 0.6839 0.121 Uiso 1 1 d R . .
C31 C 0.3371(8) 0.3053(4) 0.6800(6) 0.020(2) Uani 1 1 d . . .
H31 H 0.2768 0.2929 0.6492 0.025 Uiso 1 1 d R . .
C32 C 0.3589(8) 0.3593(4) 0.6846(6) 0.022(2) Uani 1 1 d . . .
C33 C 0.4507(7) 0.3798(5) 0.7290(6) 0.019(2) Uani 1 1 d . . .
C34 C 0.5176(7) 0.3417(4) 0.7659(6) 0.019(2) Uani 1 1 d . . .
H34 H 0.5809 0.3531 0.7941 0.022 Uiso 1 1 d R . .
C35 C 0.6446(8) 0.2397(4) 0.8447(6) 0.024(2) Uani 1 1 d . . .
H35 H 0.6843 0.2716 0.8559 0.029 Uiso 1 1 d R . .
C36 C 0.6794(10) 0.1904(4) 0.8751(7) 0.031(3) Uani 1 1 d . . .
H36 H 0.7443 0.1884 0.9063 0.037 Uiso 1 1 d R . .
C37 C 0.6202(9) 0.1446(4) 0.8584(7) 0.030(2) Uani 1 1 d . . .
H37 H 0.6438 0.1112 0.8799 0.036 Uiso 1 1 d R . .
C38 C 0.5260(9) 0.1465(4) 0.8134(7) 0.033(3) Uani 1 1 d . . .
H38 H 0.4854 0.1148 0.8033 0.040 Uiso 1 1 d R . .
C39 C 0.3940(9) 0.2082(5) 0.7275(7) 0.029(3) Uani 1 1 d . . .
C40 C 0.4042(9) 0.2692(4) 0.7189(7) 0.027(2) Uani 1 1 d . . .
C41 C 0.4939(8) 0.2885(4) 0.7617(6) 0.019(2) Uani 1 1 d . . .
C42 C 0.5515(8) 0.2414(4) 0.7987(6) 0.022(2) Uani 1 1 d . . .
C43 C 0.4911(8) 0.1951(5) 0.7808(7) 0.029(3) Uani 1 1 d . . .
C44 C 0.2933(7) 0.4010(4) 0.6444(6) 0.022(2) Uani 1 1 d . . .
C45 C 0.2092(8) 0.3916(4) 0.5910(6) 0.028(2) Uani 1 1 d . . .
H45 H 0.1854 0.3560 0.5807 0.033 Uiso 1 1 d R . .
C46 C 0.1605(9) 0.4333(5) 0.5529(6) 0.031(3) Uani 1 1 d . . .
H46 H 0.1042 0.4268 0.5146 0.038 Uiso 1 1 d R . .
C47 C 0.1926(9) 0.4855(5) 0.5700(7) 0.035(3) Uani 1 1 d . . .
H47 H 0.1584 0.5149 0.5438 0.042 Uiso 1 1 d R . .
C48 C 0.2738(9) 0.4941(5) 0.6263(7) 0.030(3) Uani 1 1 d . . .
H48 H 0.2964 0.5296 0.6383 0.036 Uiso 1 1 d R . .
C49 C 0.2855(9) 0.1916(5) 0.7660(8) 0.035(3) Uani 1 1 d . . .
H491 H 0.2257 0.2037 0.7300 0.042 Uiso 1 1 calc R . .
H492 H 0.2827 0.1519 0.7679 0.042 Uiso 1 1 calc R . .
C50 C 0.2645(11) 0.2127(6) 0.8490(8) 0.042(3) Uani 1 1 d . . .
H501 H 0.2799 0.2516 0.8495 0.050 Uiso 1 1 d R . .
H502 H 0.3155 0.1955 0.8877 0.050 Uiso 1 1 d R . .
C51 C 0.1501(10) 0.2041(5) 0.8775(8) 0.048(3) Uani 1 1 d . . .
H511 H 0.1449 0.2211 0.9306 0.058 Uiso 1 1 d R . .
H512 H 0.0992 0.2230 0.8407 0.058 Uiso 1 1 d R . .
C52 C 0.1154(10) 0.1486(6) 0.8836(10) 0.056(4) Uani 1 1 d . . .
H521 H 0.1661 0.1300 0.9208 0.067 Uiso 1 1 d R . .
H522 H 0.1219 0.1316 0.8305 0.067 Uiso 1 1 d R . .
C53 C -0.0027(11) 0.1387(6) 0.9129(9) 0.058(4) Uani 1 1 d . . .
H531 H -0.0534 0.1611 0.8807 0.070 Uiso 1 1 d R . .
H532 H -0.0220 0.1007 0.9033 0.070 Uiso 1 1 d R . .
C54 C -0.0168(12) 0.1507(7) 0.9974(9) 0.070(5) Uani 1 1 d . . .
H541 H -0.0919 0.1445 1.0114 0.106 Uiso 1 1 d R . .
H542 H 0.0018 0.1884 1.0075 0.106 Uiso 1 1 d R . .
H543 H 0.0305 0.1275 1.0299 0.106 Uiso 1 1 d R . .
C55 C 0.4012(9) 0.1804(5) 0.6455(7) 0.031(3) Uani 1 1 d . . .
H551 H 0.3866 0.1417 0.6529 0.037 Uiso 1 1 d R . .
H552 H 0.3426 0.1947 0.6104 0.037 Uiso 1 1 d R . .
C56 C 0.5060(10) 0.1865(6) 0.6032(7) 0.051(4) Uani 1 1 d . A .
H561 H 0.5659 0.1719 0.6369 0.062 Uiso 1 1 d R . .
H562 H 0.5212 0.2249 0.5935 0.062 Uiso 1 1 d R . .
C57 C 0.5073(14) 0.1564(7) 0.5244(10) 0.079(5) Uani 1 1 d D . .
H571 H 0.4657 0.1781 0.4849 0.094 Uiso 1 1 d R A .
H572 H 0.4660 0.1229 0.5321 0.094 Uiso 1 1 d R . .
C58A C 0.6048(14) 0.1321(8) 0.4858(14) 0.063(6) Uiso 0.67 1 d PD A 1
H581 H 0.6474 0.1099 0.5241 0.076 Uiso 0.67 1 d PR A 1
H582 H 0.5831 0.1093 0.4396 0.076 Uiso 0.67 1 d PR A 1
C59A C 0.6740(15) 0.1789(9) 0.4594(15) 0.083(9) Uani 0.67 1 d PD A 1
H591 H 0.6967 0.2011 0.5059 0.099 Uiso 0.67 1 d PR A 1
H592 H 0.6303 0.2015 0.4224 0.099 Uiso 0.67 1 d PR A 1
C58B C 0.620(2) 0.1739(14) 0.495(2) 0.047(10) Uiso 0.33 1 d PD A 2
H583 H 0.6097 0.2053 0.4594 0.056 Uiso 0.33 1 d PR A 2
H584 H 0.6628 0.1858 0.5422 0.056 Uiso 0.33 1 d PR A 2
C59B C 0.684(3) 0.1288(14) 0.457(3) 0.072(14) Uiso 0.33 1 d PD A 2
H593 H 0.7117 0.1017 0.4954 0.086 Uiso 0.33 1 d PR A 2
H594 H 0.6363 0.1102 0.4173 0.086 Uiso 0.33 1 d PR A 2
C60 C 0.7741(15) 0.1581(9) 0.4163(13) 0.115(8) Uani 1 1 d D . .
H601 H 0.8171 0.1894 0.4017 0.173 Uiso 0.67 1 d PR A 1
H602 H 0.7501 0.1391 0.3678 0.173 Uiso 0.67 1 d PR A 1
H603 H 0.8180 0.1340 0.4500 0.173 Uiso 0.67 1 d PR A 1
H604 H 0.8132 0.1307 0.3892 0.173 Uiso 0.33 1 d PR A 2
H605 H 0.7473 0.1839 0.3782 0.173 Uiso 0.33 1 d PR A 2
H606 H 0.8211 0.1756 0.4546 0.173 Uiso 0.33 1 d PR A 2
C61 C 0.2060(8) 0.6947(4) 0.8276(6) 0.026(2) Uani 1 1 d . . .
H61 H 0.1454 0.7071 0.7972 0.031 Uiso 1 1 d R . .
C62 C 0.2278(8) 0.6391(4) 0.8391(6) 0.021(2) Uani 1 1 d . . .
C63 C 0.3156(9) 0.6192(5) 0.8846(6) 0.022(2) Uani 1 1 d . . .
C64 C 0.3816(8) 0.6568(4) 0.9237(6) 0.020(2) Uani 1 1 d . . .
H64 H 0.4383 0.6451 0.9587 0.024 Uiso 1 1 d R . .
C65 C 0.5155(8) 0.7617(5) 0.9915(7) 0.030(2) Uani 1 1 d . . .
H65 H 0.5435 0.7306 1.0176 0.036 Uiso 1 1 d R . .
C66 C 0.5627(9) 0.8109(5) 1.0046(7) 0.034(3) Uani 1 1 d . . .
H66 H 0.6233 0.8139 1.0401 0.040 Uiso 1 1 d R . .
C67 C 0.5226(10) 0.8562(5) 0.9659(7) 0.036(3) Uani 1 1 d . . .
H67 H 0.5591 0.8895 0.9720 0.043 Uiso 1 1 d R . .
C68 C 0.4311(9) 0.8534(4) 0.9186(7) 0.031(3) Uani 1 1 d . . .
H68 H 0.4016 0.8849 0.8948 0.037 Uiso 1 1 d R . .
C69 C 0.2814(10) 0.7910(5) 0.8553(7) 0.032(3) Uani 1 1 d . . .
C70 C 0.2788(8) 0.7295(4) 0.8626(7) 0.023(2) Uani 1 1 d . . .
C71 C 0.3638(8) 0.7109(4) 0.9106(6) 0.025(2) Uani 1 1 d . . .
C72 C 0.4262(8) 0.7580(4) 0.9407(7) 0.026(2) Uani 1 1 d . . .
C73 C 0.3811(9) 0.8052(4) 0.9055(7) 0.027(2) Uani 1 1 d . . .
C74 C 0.1576(8) 0.5976(4) 0.8021(6) 0.020(2) Uani 1 1 d . . .
C75 C 0.0597(8) 0.6070(4) 0.7598(7) 0.031(2) Uani 1 1 d . . .
H75 H 0.0332 0.6424 0.7523 0.037 Uiso 1 1 d R . .
C76 C 0.0025(9) 0.5633(5) 0.7292(7) 0.036(3) Uani 1 1 d . . .
H76 H -0.0633 0.5692 0.7004 0.043 Uiso 1 1 d R . .
C77 C 0.0399(7) 0.5118(4) 0.7407(6) 0.023(2) Uani 1 1 d . . .
H77 H 0.0019 0.4818 0.7191 0.028 Uiso 1 1 d R . .
C78 C 0.1361(8) 0.5057(4) 0.7845(6) 0.025(2) Uani 1 1 d . . .
H78 H 0.1630 0.4703 0.7928 0.030 Uiso 1 1 d R . .
C79 C 0.1791(9) 0.8164(4) 0.8913(7) 0.030(3) Uani 1 1 d . . .
H791 H 0.1819 0.8558 0.8843 0.036 Uiso 1 1 d R . .
H792 H 0.1151 0.8032 0.8608 0.036 Uiso 1 1 d R . .
C80 C 0.1640(9) 0.8037(4) 0.9786(7) 0.030(3) Uani 1 1 d . . .
H801 H 0.1605 0.7643 0.9854 0.036 Uiso 1 1 d R . .
H802 H 0.2282 0.8167 1.0090 0.036 Uiso 1 1 d R . .
C81 C 0.0656(9) 0.8286(4) 1.0141(6) 0.031(2) Uani 1 1 d . . .
H811 H 0.0010 0.8117 0.9890 0.037 Uiso 1 1 d R . .
H812 H 0.0637 0.8672 1.0007 0.037 Uiso 1 1 d R . .
C82 C 0.0595(9) 0.8226(5) 1.1043(7) 0.039(3) Uani 1 1 d . . .
H821 H 0.1253 0.8381 1.1297 0.046 Uiso 1 1 d R . .
H822 H 0.0574 0.7840 1.1179 0.046 Uiso 1 1 d R . .
C83 C -0.0380(10) 0.8497(5) 1.1378(7) 0.046(3) Uani 1 1 d . . .
H831 H -0.1034 0.8321 1.1152 0.056 Uiso 1 1 d R . .
H832 H -0.0390 0.8874 1.1195 0.056 Uiso 1 1 d R . .
C84 C -0.0437(12) 0.8498(6) 1.2293(8) 0.057(4) Uani 1 1 d . . .
H841 H -0.1089 0.8687 1.2454 0.086 Uiso 1 1 d R . .
H842 H 0.0199 0.8678 1.2526 0.086 Uiso 1 1 d R . .
H843 H -0.0460 0.8127 1.2483 0.086 Uiso 1 1 d R . .
C85 C 0.2928(10) 0.8098(5) 0.7670(7) 0.039(3) Uani 1 1 d . . .
H851 H 0.2950 0.8495 0.7656 0.046 Uiso 1 1 d R . .
H852 H 0.2287 0.7981 0.7352 0.046 Uiso 1 1 d R . .
C86 C 0.3942(11) 0.7868(5) 0.7281(8) 0.041(3) Uani 1 1 d . . .
H861 H 0.4566 0.7927 0.7651 0.050 Uiso 1 1 d R . .
H862 H 0.3857 0.7477 0.7205 0.050 Uiso 1 1 d R . .
C87 C 0.4186(11) 0.8133(5) 0.6503(8) 0.046(3) Uani 1 1 d . B .
H871 H 0.4178 0.8528 0.6566 0.056 Uiso 1 1 d R . .
H872 H 0.3606 0.8035 0.6114 0.056 Uiso 1 1 d R . .
C88 C 0.5277(11) 0.7951(6) 0.6165(8) 0.054(4) Uani 1 1 d D . .
H88A H 0.5852 0.8025 0.6571 0.065 Uiso 1 1 d R B .
H88B H 0.5265 0.7559 0.6067 0.065 Uiso 1 1 d R . .
C89A C 0.536(3) 0.8123(11) 0.5313(12) 0.056(9) Uiso 0.50 1 d PD B 1
H891 H 0.5991 0.7953 0.5069 0.067 Uiso 0.50 1 d PR B 1
H892 H 0.4706 0.8004 0.5011 0.067 Uiso 0.50 1 d PR B 1
C90A C 0.547(2) 0.8719(10) 0.5273(19) 0.059(8) Uiso 0.50 1 d PD B 1
H901 H 0.5497 0.8820 0.4708 0.088 Uiso 0.50 1 d PR B 1
H902 H 0.6134 0.8838 0.5551 0.088 Uiso 0.50 1 d PR B 1
H903 H 0.4849 0.8890 0.5515 0.088 Uiso 0.50 1 d PR B 1
C89B C 0.567(2) 0.8257(8) 0.5450(13) 0.036(6) Uiso 0.50 1 d PD B 2
H893 H 0.6325 0.8076 0.5267 0.044 Uiso 0.50 1 d PR B 2
H894 H 0.5120 0.8228 0.5011 0.044 Uiso 0.50 1 d PR B 2
C90B C 0.594(2) 0.8835(9) 0.5583(17) 0.051(7) Uiso 0.50 1 d PD B 2
H904 H 0.6200 0.8983 0.5082 0.076 Uiso 0.50 1 d PR B 2
H905 H 0.6499 0.8874 0.6003 0.076 Uiso 0.50 1 d PR B 2
H906 H 0.5290 0.9028 0.5738 0.076 Uiso 0.50 1 d PR B 2
C91 C 0.3391(8) 0.4845(4) 1.1137(6) 0.022(2) Uani 1 1 d . . .
H91 H 0.3954 0.4765 1.1513 0.026 Uiso 1 1 d R . .
C92 C 0.3623(7) 0.5076(4) 1.0410(6) 0.021(2) Uani 1 1 d . . .
C93 C 0.2791(8) 0.5210(4) 0.9833(6) 0.018(2) Uani 1 1 d . . .
C94 C 0.1726(8) 0.5098(4) 1.0040(6) 0.024(2) Uani 1 1 d . . .
H94 H 0.1147 0.5176 0.9677 0.028 Uiso 1 1 d R . .
C95 C -0.0572(8) 0.4805(4) 1.0868(6) 0.022(2) Uani 1 1 d . . .
H95 H -0.0732 0.4947 1.0353 0.027 Uiso 1 1 d R . .
C96 C -0.1418(8) 0.4648(4) 1.1376(6) 0.029(2) Uani 1 1 d . . .
H96 H -0.2146 0.4691 1.1200 0.034 Uiso 1 1 d R . .
C97 C -0.1181(9) 0.4429(4) 1.2115(6) 0.028(2) Uani 1 1 d . . .
H97 H -0.1759 0.4327 1.2443 0.034 Uiso 1 1 d R . .
C98 C -0.0125(8) 0.4360(4) 1.2389(6) 0.030(2) Uani 1 1 d . . .
H98 H 0.0026 0.4204 1.2897 0.036 Uiso 1 1 d R . .
C99 C 0.1920(7) 0.4503(4) 1.2080(5) 0.023(2) Uani 1 1 d . . .
C100 C 0.2358(8) 0.4738(4) 1.1316(6) 0.024(2) Uani 1 1 d . . .
C101 C 0.1535(8) 0.4876(4) 1.0789(6) 0.019(2) Uani 1 1 d . . .
C102 C 0.0484(8) 0.4750(4) 1.1151(6) 0.025(2) Uani 1 1 d . . .
C103 C 0.0698(8) 0.4523(4) 1.1905(6) 0.028(2) Uani 1 1 d . . .
C104 C 0.4709(7) 0.5246(3) 1.0186(5) 0.0160(19) Uani 1 1 d . . .
C105 C 0.5616(8) 0.5267(4) 1.0692(6) 0.027(2) Uani 1 1 d . . .
H105 H 0.5582 0.5129 1.1219 0.032 Uiso 1 1 d R . .
C106 C 0.6559(8) 0.5486(5) 1.0434(6) 0.031(3) Uani 1 1 d . . .
H106 H 0.7171 0.5510 1.0785 0.037 Uiso 1 1 d R . .
C107 C 0.6604(8) 0.5672(4) 0.9664(6) 0.025(2) Uani 1 1 d . . .
H107 H 0.7251 0.5824 0.9475 0.030 Uiso 1 1 d R . .
C108 C 0.5702(7) 0.5638(4) 0.9163(6) 0.0187(19) Uani 1 1 d . . .
H108 H 0.5744 0.5762 0.8628 0.022 Uiso 1 1 d R . .
C109 C 0.2345(9) 0.3920(4) 1.2225(6) 0.027(2) Uani 1 1 d . . .
H109 H 0.3141 0.3933 1.2276 0.033 Uiso 1 1 d R . .
H110 H 0.2073 0.3793 1.2743 0.033 Uiso 1 1 d R . .
C110 C 0.2040(9) 0.3509(4) 1.1589(7) 0.033(3) Uani 1 1 d . . .
H111 H 0.2259 0.3647 1.1063 0.040 Uiso 1 1 d R . .
H112 H 0.1246 0.3469 1.1571 0.040 Uiso 1 1 d R . .
C111 C 0.2546(9) 0.2963(5) 1.1723(7) 0.038(3) Uani 1 1 d . . .
H113 H 0.2385 0.2838 1.2268 0.046 Uiso 1 1 d R . .
H114 H 0.3338 0.2995 1.1687 0.046 Uiso 1 1 d R . .
C112 C 0.2152(10) 0.2549(5) 1.1123(8) 0.044(3) Uani 1 1 d . . .
H115 H 0.1365 0.2505 1.1177 0.052 Uiso 1 1 d R . .
H116 H 0.2280 0.2683 1.0577 0.052 Uiso 1 1 d R . .
C113 C 0.2698(12) 0.1999(5) 1.1221(9) 0.059(4) Uani 1 1 d . . .
H117 H 0.2510 0.1776 1.0748 0.071 Uiso 1 1 d R . .
H118 H 0.3489 0.2051 1.1232 0.071 Uiso 1 1 d R . .
C114 C 0.2387(13) 0.1698(5) 1.1944(9) 0.065(4) Uani 1 1 d . . .
H119 H 0.2792 0.1361 1.1977 0.097 Uiso 1 1 d R . .
H120 H 0.1613 0.1620 1.1921 0.097 Uiso 1 1 d R . .
H121 H 0.2557 0.1918 1.2417 0.097 Uiso 1 1 d R . .
C115 C 0.2211(9) 0.4854(4) 1.2799(6) 0.028(2) Uani 1 1 d . . .
H122 H 0.3005 0.4860 1.2870 0.034 Uiso 1 1 d R . .
H123 H 0.1912 0.4686 1.3281 0.034 Uiso 1 1 d R . .
C116 C 0.1798(10) 0.5431(6) 1.2729(6) 0.044(3) Uani 1 1 d . . .
H124 H 0.2001 0.5577 1.2204 0.052 Uiso 1 1 d R . .
H125 H 0.1001 0.5425 1.2740 0.052 Uiso 1 1 d R . .
C117 C 0.2200(11) 0.5811(6) 1.3358(9) 0.057(4) Uani 1 1 d . . .
H126 H 0.2996 0.5823 1.3341 0.068 Uiso 1 1 d R . .
H127 H 0.2006 0.5664 1.3884 0.068 Uiso 1 1 d R . .
C118 C 0.1762(12) 0.6385(6) 1.3299(9) 0.064(4) Uani 1 1 d . . .
H128 H 0.2146 0.6609 1.3703 0.077 Uiso 1 1 d R . .
H129 H 0.1935 0.6527 1.2766 0.077 Uiso 1 1 d R . .
C119 C 0.0624(13) 0.6439(6) 1.3420(12) 0.073(5) Uani 1 1 d . . .
H130 H 0.0433 0.6266 1.3930 0.087 Uiso 1 1 d R . .
H131 H 0.0233 0.6247 1.2983 0.087 Uiso 1 1 d R . .
C120 C 0.0225(14) 0.7025(6) 1.3425(12) 0.083(6) Uani 1 1 d . . .
H132 H 0.0431 0.7203 1.2930 0.125 Uiso 1 1 d R . .
H133 H 0.0563 0.7210 1.3884 0.125 Uiso 1 1 d R . .
H134 H -0.0560 0.7035 1.3470 0.125 Uiso 1 1 d R . .

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
Ir1 0.01527(17) 0.01904(19) 0.01646(18) 0.00112(17) 0.00030(13) 0.00130(17)
Ir2 0.01611(18) 0.01675(18) 0.01735(19) 0.00110(16) 0.00122(14) 0.00055(16)
O1 0.103(9) 0.060(7) 0.063(7) 0.025(6) -0.011(6) -0.050(7)
O2 0.029(5) 0.054(6) 0.099(8) 0.051(6) 0.003(5) -0.012(4)
N1 0.024(4) 0.021(5) 0.017(4) 0.001(4) 0.001(3) 0.002(4)
N2 0.020(4) 0.020(5) 0.021(4) 0.008(4) 0.007(3) 0.003(4)
N3 0.017(4) 0.014(4) 0.021(4) 0.000(4) -0.005(3) 0.000(4)
N4 0.015(4) 0.009(5) 0.022(4) 0.000(3) 0.005(3) 0.003(3)
N5 0.024(4) 0.016(4) 0.016(4) -0.004(5) 0.003(3) -0.003(5)
N6 0.015(4) 0.022(5) 0.017(4) 0.003(4) 0.005(3) 0.001(4)
C01 0.039(7) 0.036(8) 0.025(6) 0.009(5) 0.004(5) -0.005(6)
C02 0.020(5) 0.024(6) 0.030(6) 0.001(5) -0.007(4) 0.005(5)
C1 0.020(5) 0.021(5) 0.025(5) 0.002(4) -0.006(4) 0.008(4)
C2 0.019(5) 0.024(5) 0.025(5) -0.002(4) 0.006(4) 0.005(4)
C3 0.022(5) 0.021(5) 0.012(4) 0.002(3) 0.002(4) 0.004(4)
C4 0.015(5) 0.027(5) 0.026(6) 0.002(4) 0.002(4) 0.001(4)
C5 0.015(4) 0.021(5) 0.022(5) 0.002(4) -0.002(4) -0.004(4)
C6 0.029(5) 0.019(5) 0.021(5) 0.000(4) -0.015(4) 0.000(4)
C7 0.029(5) 0.021(5) 0.023(5) -0.001(4) -0.010(4) -0.002(4)
C8 0.032(5) 0.017(6) 0.025(5) -0.002(4) 0.006(4) 0.002(4)
C9 0.020(5) 0.037(6) 0.025(6) -0.001(5) -0.007(4) 0.001(4)
C10 0.023(5) 0.022(5) 0.017(5) 0.000(4) -0.005(4) 0.000(4)
C11 0.025(5) 0.023(5) 0.010(5) -0.005(4) -0.002(4) 0.001(4)
C12 0.022(5) 0.017(5) 0.024(5) -0.001(4) -0.002(4) -0.003(4)
C13 0.026(5) 0.021(5) 0.023(5) 0.000(4) 0.002(4) 0.004(4)
C14 0.021(4) 0.019(5) 0.018(4) -0.001(4) 0.001(3) -0.001(4)
C15 0.022(5) 0.044(7) 0.027(5) 0.007(6) 0.002(4) 0.005(5)
C16 0.030(6) 0.029(7) 0.025(6) 0.005(4) -0.004(4) -0.001(4)
C17 0.027(5) 0.027(5) 0.016(5) 0.005(4) -0.006(4) -0.002(4)
C18 0.012(4) 0.021(5) 0.022(5) 0.001(4) 0.006(4) 0.002(3)
C19 0.029(6) 0.028(6) 0.022(6) -0.001(5) -0.002(4) -0.015(5)
C20 0.033(6) 0.039(7) 0.030(6) 0.002(5) -0.012(5) -0.011(5)
C21 0.044(8) 0.048(8) 0.050(8) -0.002(6) -0.004(6) -0.019(6)
C22 0.056(9) 0.058(10) 0.060(10) -0.004(7) 0.013(7) -0.005(7)
C23 0.087(12) 0.046(9) 0.064(10) -0.016(8) 0.000(9) -0.015(8)
C24 0.065(10) 0.050(9) 0.065(10) -0.019(7) 0.029(8) -0.008(7)
C25 0.010(4) 0.046(7) 0.036(6) 0.012(6) -0.004(4) 0.003(5)
C26 0.030(6) 0.035(7) 0.040(7) -0.012(5) 0.002(5) 0.001(5)
C27 0.043(7) 0.027(7) 0.060(9) 0.003(6) 0.010(7) 0.015(6)
C28 0.045(7) 0.040(7) 0.036(7) 0.001(5) 0.008(6) 0.005(5)
C29 0.069(11) 0.096(14) 0.058(10) 0.028(9) 0.019(8) 0.009(9)
C30 0.054(10) 0.078(13) 0.112(16) 0.016(11) 0.025(10) 0.020(9)
C31 0.025(5) 0.017(5) 0.019(5) -0.008(4) -0.001(4) -0.002(4)
C32 0.019(5) 0.026(6) 0.019(5) -0.003(4) -0.002(4) 0.006(4)
C33 0.021(5) 0.020(6) 0.018(5) 0.004(4) 0.004(4) -0.007(4)
C34 0.018(5) 0.016(5) 0.021(5) -0.003(4) -0.008(4) -0.001(4)
C35 0.021(5) 0.017(5) 0.034(6) -0.001(4) 0.001(4) -0.007(4)
C36 0.039(7) 0.022(6) 0.032(7) 0.005(5) -0.005(5) 0.003(5)
C37 0.041(6) 0.014(5) 0.036(6) 0.004(4) 0.002(5) 0.008(4)
C38 0.043(7) 0.020(6) 0.035(7) 0.006(5) -0.004(5) -0.013(5)
C39 0.023(6) 0.025(6) 0.039(7) -0.006(5) -0.002(5) -0.001(5)
C40 0.027(6) 0.022(6) 0.032(6) -0.004(5) 0.000(5) 0.003(5)
C41 0.014(5) 0.016(5) 0.027(6) -0.002(4) -0.001(4) 0.011(4)
C42 0.026(5) 0.018(5) 0.021(5) 0.003(4) -0.001(4) -0.008(4)
C43 0.020(5) 0.033(7) 0.036(7) -0.001(5) -0.007(5) 0.003(5)
C44 0.013(5) 0.024(6) 0.030(6) -0.004(4) 0.003(4) 0.007(4)
C45 0.018(5) 0.028(6) 0.036(6) 0.000(5) -0.008(4) -0.007(4)
C46 0.022(6) 0.049(8) 0.022(6) 0.003(5) 0.000(4) 0.004(5)
C47 0.024(6) 0.041(7) 0.038(7) 0.011(5) -0.010(5) 0.020(5)
C48 0.029(6) 0.027(6) 0.033(6) 0.010(5) 0.004(5) -0.001(5)
C49 0.025(6) 0.029(7) 0.050(8) 0.003(5) -0.004(5) 0.001(5)
C50 0.040(7) 0.054(9) 0.032(7) -0.006(6) 0.003(6) -0.004(6)
C51 0.047(8) 0.051(9) 0.047(8) -0.003(6) 0.004(6) 0.013(6)
C52 0.037(7) 0.059(10) 0.074(11) 0.026(8) 0.014(7) 0.009(6)
C53 0.047(8) 0.065(10) 0.063(10) 0.016(8) 0.017(7) 0.008(7)
C54 0.058(10) 0.095(13) 0.059(10) 0.008(9) 0.010(8) -0.001(9)
C55 0.041(7) 0.026(6) 0.026(6) -0.003(5) -0.005(5) 0.002(5)
C56 0.036(7) 0.081(11) 0.037(7) 0.009(7) 0.001(6) 0.020(7)
C57 0.109(14) 0.067(11) 0.062(11) 0.010(9) 0.035(10) 0.017(10)
C59A 0.054(15) 0.11(2) 0.09(2) 0.061(17) 0.004(13) -0.009(14)
C60 0.073(14) 0.14(2) 0.13(2) 0.014(16) 0.043(14) 0.002(13)
C61 0.025(5) 0.027(6) 0.027(6) -0.006(4) -0.004(4) 0.014(4)
C62 0.017(5) 0.014(5) 0.031(6) -0.001(4) 0.002(4) 0.004(4)
C63 0.020(5) 0.019(6) 0.027(6) -0.006(4) 0.007(4) 0.005(4)
C64 0.027(5) 0.021(5) 0.013(5) -0.002(4) 0.003(4) 0.001(4)
C65 0.024(6) 0.030(6) 0.035(6) -0.005(5) 0.002(5) -0.002(4)
C66 0.031(6) 0.038(7) 0.032(7) -0.003(5) 0.009(5) -0.014(5)
C67 0.051(7) 0.023(6) 0.033(7) -0.006(5) 0.012(5) -0.012(5)
C68 0.039(6) 0.017(5) 0.036(7) 0.000(5) 0.012(5) -0.001(4)
C69 0.040(7) 0.022(6) 0.033(7) -0.001(5) 0.004(5) 0.009(5)
C70 0.025(6) 0.016(5) 0.029(6) -0.001(4) 0.002(4) 0.004(4)
C71 0.025(6) 0.024(6) 0.024(6) 0.000(4) 0.002(4) 0.003(4)
C72 0.028(6) 0.019(5) 0.032(6) 0.004(5) 0.013(5) -0.002(4)
C73 0.034(6) 0.017(6) 0.029(6) -0.001(4) 0.008(5) -0.001(4)
C74 0.025(5) 0.023(5) 0.013(5) 0.003(4) -0.001(4) 0.009(4)
C75 0.019(5) 0.028(6) 0.044(7) -0.004(5) -0.008(5) 0.011(4)
C76 0.021(6) 0.047(7) 0.039(7) -0.010(6) -0.012(5) 0.007(5)
C77 0.012(5) 0.029(6) 0.028(6) 0.007(4) -0.011(4) -0.005(4)
C78 0.027(6) 0.020(5) 0.029(6) 0.001(4) 0.005(4) -0.004(4)
C79 0.039(6) 0.015(5) 0.035(6) -0.002(4) -0.012(5) 0.003(4)
C80 0.032(6) 0.024(6) 0.035(6) 0.000(5) 0.009(5) 0.013(4)
C81 0.035(6) 0.029(6) 0.028(6) 0.003(5) 0.001(5) 0.005(5)
C82 0.036(6) 0.039(7) 0.040(7) 0.004(5) 0.001(5) 0.006(5)
C83 0.049(8) 0.050(8) 0.040(8) -0.003(6) 0.006(6) 0.009(6)
C84 0.075(10) 0.045(8) 0.054(9) 0.003(7) 0.032(8) 0.027(7)
C85 0.050(8) 0.024(6) 0.042(7) 0.013(5) 0.001(6) 0.004(5)
C86 0.047(8) 0.030(7) 0.048(8) 0.001(6) 0.028(6) 0.010(6)
C87 0.065(9) 0.027(7) 0.048(8) 0.002(6) 0.013(7) 0.012(6)
C88 0.059(9) 0.058(9) 0.046(9) 0.000(7) 0.018(7) 0.009(7)
C91 0.025(5) 0.016(5) 0.025(5) 0.007(4) -0.006(4) -0.002(4)
C92 0.020(5) 0.022(5) 0.021(5) -0.006(4) 0.007(4) -0.001(4)
C93 0.025(5) 0.014(4) 0.017(5) -0.008(4) 0.008(4) 0.003(4)
C94 0.025(5) 0.030(6) 0.016(5) -0.006(4) -0.004(4) 0.003(4)
C95 0.026(5) 0.025(5) 0.016(5) 0.000(4) 0.003(4) -0.013(4)
C96 0.033(5) 0.021(6) 0.032(5) -0.006(5) 0.010(4) -0.006(5)
C97 0.035(6) 0.031(6) 0.020(5) -0.003(4) 0.006(4) -0.009(4)
C98 0.032(6) 0.028(6) 0.029(6) 0.004(4) 0.012(5) -0.005(4)
C99 0.028(5) 0.027(6) 0.014(4) -0.002(4) -0.002(4) 0.000(4)
C100 0.026(5) 0.022(6) 0.024(5) -0.008(4) -0.004(4) 0.005(4)
C101 0.022(5) 0.010(5) 0.024(5) -0.001(4) 0.008(4) -0.003(4)
C102 0.023(5) 0.025(6) 0.029(6) -0.006(4) 0.004(4) 0.003(4)
C103 0.024(5) 0.029(6) 0.032(6) 0.000(5) 0.005(4) -0.004(5)
C104 0.013(4) 0.018(5) 0.017(5) 0.001(3) 0.000(3) 0.003(3)
C105 0.028(5) 0.030(6) 0.023(5) -0.004(4) 0.003(4) -0.003(4)
C106 0.028(5) 0.031(7) 0.034(6) -0.007(5) -0.006(4) 0.002(5)
C107 0.026(5) 0.019(5) 0.030(6) -0.007(4) 0.000(4) -0.003(4)
C108 0.021(5) 0.017(5) 0.018(5) 0.000(4) 0.004(4) 0.003(4)
C109 0.034(6) 0.032(6) 0.016(5) 0.005(4) 0.003(4) -0.005(5)
C110 0.036(6) 0.033(6) 0.031(6) 0.008(5) 0.000(5) 0.000(5)
C111 0.036(6) 0.034(7) 0.045(7) 0.002(5) 0.005(5) 0.000(5)
C112 0.039(7) 0.038(7) 0.055(8) -0.003(6) 0.011(6) 0.003(5)
C113 0.068(10) 0.032(7) 0.078(11) -0.002(7) 0.027(8) -0.009(7)
C114 0.080(11) 0.038(8) 0.079(11) 0.008(7) 0.044(9) 0.023(7)
C115 0.032(6) 0.034(6) 0.019(5) 0.003(5) 0.004(4) -0.003(5)
C116 0.064(8) 0.039(7) 0.029(6) 0.001(6) 0.005(5) -0.022(7)
C117 0.051(8) 0.063(10) 0.055(9) -0.028(7) -0.016(7) 0.004(7)
C118 0.073(11) 0.067(11) 0.052(9) -0.033(8) 0.009(8) -0.007(8)
C119 0.068(11) 0.046(10) 0.104(14) -0.012(9) 0.010(10) -0.026(8)
C120 0.077(12) 0.053(11) 0.119(16) -0.005(10) -0.024(11) 0.019(9)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C3 1.995(9) . ?
Ir1 C33 1.988(12) . ?
Ir1 N3 2.033(7) . ?
Ir1 N4 2.044(8) . ?
Ir1 N2 2.176(8) . ?
Ir1 N1 2.242(10) . ?
Ir2 C63 1.979(12) . ?
Ir2 C93 2.011(10) . ?
Ir2 N5 2.021(7) . ?
Ir2 N6 2.045(7) . ?
Ir2 N2 2.203(10) . ?
Ir2 N1 2.226(8) . ?
O1 C01 1.190(15) . ?
O2 C02 1.175(14) . ?
N1 C01 1.156(15) . ?
N2 C02 1.200(15) . ?
N3 C14 1.356(11) . ?
N3 C18 1.348(12) . ?
N4 C48 1.377(13) . ?
N4 C44 1.346(13) . ?
N5 C108 1.355(12) . ?
N5 C104 1.372(12) . ?
N6 C74 1.362(14) . ?
N6 C78 1.334(14) . ?
C1 C10 1.381(13) . ?
C1 C2 1.382(14) . ?
C2 C3 1.431(13) . ?
C2 C14 1.448(13) . ?
C3 C4 1.389(13) . ?
C4 C11 1.402(14) . ?
C5 C6 1.397(13) . ?
C5 C12 1.376(13) . ?
C6 C7 1.402(13) . ?
C7 C8 1.364(12) . ?
C8 C13 1.377(13) . ?
C9 C19 1.522(14) . ?
C9 C10 1.520(14) . ?
C9 C13 1.531(13) . ?
C9 C25 1.571(15) . ?
C10 C11 1.374(13) . ?
C11 C12 1.495(13) . ?
C12 C13 1.396(13) . ?
C14 C15 1.393(12) . ?
C15 C16 1.385(14) . ?
C16 C17 1.386(15) . ?
C17 C18 1.380(13) . ?
C19 C20 1.515(16) . ?
C20 C21 1.525(15) . ?
C21 C22 1.510(19) . ?
C22 C23 1.547(19) . ?
C23 C24 1.52(2) . ?
C25 C26 1.517(15) . ?
C26 C27 1.522(15) . ?
C27 C28 1.505(17) . ?
C28 C29 1.550(19) . ?
C29 C30 1.49(2) . ?
C31 C40 1.378(14) . ?
C31 C32 1.374(14) . ?
C32 C33 1.437(13) . ?
C32 C44 1.472(13) . ?
C33 C34 1.397(14) . ?
C34 C41 1.359(14) . ?
C35 C42 1.373(14) . ?
C35 C36 1.396(14) . ?
C36 C37 1.383(15) . ?
C37 C38 1.375(15) . ?
C38 C43 1.392(15) . ?
C39 C43 1.517(15) . ?
C39 C55 1.544(15) . ?
C39 C40 1.533(16) . ?
C39 C49 1.565(16) . ?
C40 C41 1.394(15) . ?
C41 C42 1.500(13) . ?
C42 C43 1.406(14) . ?
C44 C45 1.378(14) . ?
C45 C46 1.353(15) . ?
C46 C47 1.387(16) . ?
C47 C48 1.379(15) . ?
C49 C50 1.516(17) . ?
C50 C51 1.525(17) . ?
C51 C52 1.452(18) . ?
C52 C53 1.578(17) . ?
C53 C54 1.46(2) . ?
C55 C56 1.504(16) . ?
C56 C57 1.52(2) . ?
C57 C58A 1.514(16) . ?
C57 C58B 1.554(18) . ?
C58A C59A 1.520(17) . ?
C59A C60 1.543(17) . ?
C58B C59B 1.529(19) . ?
C59B C60 1.511(19) . ?
C61 C70 1.374(15) . ?
C61 C62 1.424(14) . ?
C62 C63 1.404(14) . ?
C62 C74 1.478(14) . ?
C63 C64 1.396(14) . ?
C64 C71 1.384(14) . ?
C65 C66 1.375(15) . ?
C65 C72 1.383(15) . ?
C66 C67 1.388(16) . ?
C67 C68 1.369(16) . ?
C68 C73 1.368(15) . ?
C69 C73 1.520(17) . ?
C69 C79 1.554(15) . ?
C69 C70 1.538(15) . ?
C69 C85 1.562(16) . ?
C70 C71 1.390(15) . ?
C71 C72 1.488(15) . ?
C72 C73 1.422(15) . ?
C74 C75 1.411(13) . ?
C75 C76 1.389(15) . ?
C76 C77 1.376(15) . ?
C77 C78 1.394(13) . ?
C79 C80 1.512(15) . ?
C80 C81 1.506(14) . ?
C81 C82 1.521(15) . ?
C82 C83 1.507(16) . ?
C83 C84 1.536(17) . ?
C85 C86 1.543(16) . ?
C86 C87 1.498(17) . ?
C87 C88 1.550(18) . ?
C88 C89A 1.496(18) . ?
C88 C89B 1.509(17) . ?
C89A C90A 1.49(2) . ?
C89B C90B 1.496(19) . ?
C91 C100 1.351(13) . ?
C91 C92 1.384(13) . ?
C92 C93 1.434(14) . ?
C92 C104 1.471(12) . ?
C93 C94 1.403(14) . ?
C94 C101 1.397(14) . ?
C95 C102 1.388(14) . ?
C95 C96 1.423(13) . ?
C96 C97 1.375(14) . ?
C97 C98 1.389(15) . ?
C98 C103 1.382(13) . ?
C99 C115 1.522(13) . ?
C99 C103 1.539(13) . ?
C99 C100 1.521(13) . ?
C99 C109 1.563(14) . ?
C100 C101 1.376(13) . ?
C101 C102 1.487(13) . ?
C102 C103 1.402(14) . ?
C104 C105 1.393(13) . ?
C105 C106 1.371(14) . ?
C106 C107 1.373(15) . ?
C107 C108 1.385(13) . ?
C109 C110 1.519(14) . ?
C110 C111 1.513(15) . ?
C111 C112 1.513(16) . ?
C112 C113 1.535(18) . ?
C113 C114 1.485(19) . ?
C115 C116 1.531(18) . ?
C116 C117 1.494(16) . ?
C117 C118 1.53(2) . ?
C118 C119 1.44(2) . ?
C119 C120 1.54(2) . ?

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
C3 Ir1 C33 97.7(4) . . ?
C3 Ir1 N3 81.0(3) . . ?
C33 Ir1 N3 92.0(4) . . ?
C3 Ir1 N4 95.1(3) . . ?
C33 Ir1 N4 80.3(4) . . ?
N3 Ir1 N4 170.8(4) . . ?
C3 Ir1 N2 168.9(4) . . ?
C33 Ir1 N2 91.3(4) . . ?
N3 Ir1 N2 92.2(3) . . ?
N4 Ir1 N2 92.9(3) . . ?
C3 Ir1 N1 92.4(3) . . ?
C33 Ir1 N1 168.6(4) . . ?
N3 Ir1 N1 94.7(4) . . ?
N4 Ir1 N1 93.7(3) . . ?
N2 Ir1 N1 79.3(3) . . ?
C63 Ir2 C93 97.2(4) . . ?
C63 Ir2 N5 93.1(5) . . ?
C93 Ir2 N5 81.1(4) . . ?
C63 Ir2 N6 81.2(4) . . ?
C93 Ir2 N6 97.4(4) . . ?
N5 Ir2 N6 173.9(5) . . ?
C63 Ir2 N2 170.5(4) . . ?
C93 Ir2 N2 90.7(3) . . ?
N5 Ir2 N2 93.3(4) . . ?
N6 Ir2 N2 92.6(4) . . ?
C63 Ir2 N1 93.7(4) . . ?
C93 Ir2 N1 167.4(3) . . ?
N5 Ir2 N1 92.0(3) . . ?
N6 Ir2 N1 90.5(3) . . ?
N2 Ir2 N1 79.1(3) . . ?
C01 N1 Ir1 131.1(9) . . ?
C01 N1 Ir2 127.5(9) . . ?
Ir1 N1 Ir2 99.2(4) . . ?
C02 N2 Ir1 134.2(9) . . ?
C02 N2 Ir2 123.7(8) . . ?
Ir1 N2 Ir2 101.9(4) . . ?
C14 N3 C18 118.7(7) . . ?
C14 N3 Ir1 115.8(6) . . ?
C18 N3 Ir1 125.1(6) . . ?
C48 N4 C44 119.5(9) . . ?
C48 N4 Ir1 123.3(7) . . ?
C44 N4 Ir1 116.9(7) . . ?
C108 N5 C104 119.0(7) . . ?
C108 N5 Ir2 124.8(7) . . ?
C104 N5 Ir2 116.0(6) . . ?
C74 N6 C78 119.2(9) . . ?
C74 N6 Ir2 114.8(7) . . ?
C78 N6 Ir2 125.7(8) . . ?
N1 C01 O1 177.8(14) . . ?
N2 C02 O2 177.8(14) . . ?
C10 C1 C2 120.5(9) . . ?
C1 C2 C3 121.1(9) . . ?
C1 C2 C14 123.9(9) . . ?
C3 C2 C14 115.0(8) . . ?
C4 C3 C2 117.3(8) . . ?
C4 C3 Ir1 128.8(7) . . ?
C2 C3 Ir1 113.7(6) . . ?
C3 C4 C11 120.4(9) . . ?
C6 C5 C12 117.2(9) . . ?
C5 C6 C7 120.1(8) . . ?
C8 C7 C6 121.7(9) . . ?
C13 C8 C7 118.7(9) . . ?
C19 C9 C10 112.4(9) . . ?
C19 C9 C13 113.9(9) . . ?
C10 C9 C13 101.5(8) . . ?
C19 C9 C25 110.2(8) . . ?
C10 C9 C25 109.3(8) . . ?
C13 C9 C25 109.2(8) . . ?
C1 C10 C11 119.2(9) . . ?
C1 C10 C9 129.4(9) . . ?
C11 C10 C9 111.3(8) . . ?
C10 C11 C4 121.5(9) . . ?
C10 C11 C12 108.7(9) . . ?
C4 C11 C12 129.7(9) . . ?
C5 C12 C13 122.4(9) . . ?
C5 C12 C11 129.8(9) . . ?
C13 C12 C11 107.8(8) . . ?
C8 C13 C12 119.9(9) . . ?
C8 C13 C9 129.5(9) . . ?
C12 C13 C9 110.6(9) . . ?
N3 C14 C15 119.7(8) . . ?
N3 C14 C2 114.4(8) . . ?
C15 C14 C2 125.8(8) . . ?
C16 C15 C14 121.0(9) . . ?
C17 C16 C15 118.8(9) . . ?
C16 C17 C18 117.8(9) . . ?
N3 C18 C17 123.8(8) . . ?
C9 C19 C20 116.5(9) . . ?
C21 C20 C19 113.5(10) . . ?
C22 C21 C20 112.2(11) . . ?
C21 C22 C23 114.5(12) . . ?
C24 C23 C22 117.0(13) . . ?
C26 C25 C9 115.7(8) . . ?
C27 C26 C25 113.1(10) . . ?
C28 C27 C26 114.6(10) . . ?
C27 C28 C29 112.8(11) . . ?
C30 C29 C28 114.1(14) . . ?
C40 C31 C32 119.8(9) . . ?
C31 C32 C33 122.0(9) . . ?
C31 C32 C44 124.0(9) . . ?
C33 C32 C44 114.0(9) . . ?
C34 C33 C32 116.1(10) . . ?
C34 C33 Ir1 128.8(8) . . ?
C32 C33 Ir1 114.6(8) . . ?
C41 C34 C33 121.0(9) . . ?
C42 C35 C36 118.7(10) . . ?
C37 C36 C35 119.7(10) . . ?
C36 C37 C38 121.5(10) . . ?
C43 C38 C37 119.8(10) . . ?
C43 C39 C55 111.3(9) . . ?
C43 C39 C40 101.7(9) . . ?
C55 C39 C40 110.8(10) . . ?
C43 C39 C49 112.4(10) . . ?
C55 C39 C49 108.5(9) . . ?
C40 C39 C49 112.0(9) . . ?
C31 C40 C41 118.9(10) . . ?
C31 C40 C39 129.9(10) . . ?
C41 C40 C39 111.2(9) . . ?
C34 C41 C40 122.1(9) . . ?
C34 C41 C42 129.9(9) . . ?
C40 C41 C42 108.0(9) . . ?
C35 C42 C43 122.1(10) . . ?
C35 C42 C41 129.9(9) . . ?
C43 C42 C41 108.0(9) . . ?
C38 C43 C42 118.2(10) . . ?
C38 C43 C39 130.8(10) . . ?
C42 C43 C39 111.0(10) . . ?
N4 C44 C45 121.1(9) . . ?
N4 C44 C32 113.5(9) . . ?
C45 C44 C32 125.4(10) . . ?
C46 C45 C44 119.9(10) . . ?
C45 C46 C47 120.0(10) . . ?
C46 C47 C48 119.2(10) . . ?
N4 C48 C47 120.2(10) . . ?
C50 C49 C39 117.2(10) . . ?
C49 C50 C51 114.9(11) . . ?
C52 C51 C50 115.8(11) . . ?
C51 C52 C53 116.8(12) . . ?
C54 C53 C52 113.9(13) . . ?
C56 C55 C39 116.3(10) . . ?
C55 C56 C57 112.8(12) . . ?
C58A C57 C56 126.7(16) . . ?
C56 C57 C58B 99.7(19) . . ?
C59A C58A C57 106.3(16) . . ?
C58A C59A C60 110.3(18) . . ?
C59B C58B C57 114(2) . . ?
C60 C59B C58B 103(2) . . ?
C70 C61 C62 115.9(9) . . ?
C63 C62 C61 124.0(9) . . ?
C63 C62 C74 114.9(9) . . ?
C61 C62 C74 121.1(9) . . ?
C64 C63 C62 117.0(10) . . ?
C64 C63 Ir2 128.2(8) . . ?
C62 C63 Ir2 114.5(8) . . ?
C63 C64 C71 119.4(10) . . ?
C66 C65 C72 119.2(11) . . ?
C65 C66 C67 120.4(11) . . ?
C68 C67 C66 120.6(10) . . ?
C67 C68 C73 120.3(11) . . ?
C73 C69 C79 110.7(9) . . ?
C73 C69 C70 101.8(9) . . ?
C79 C69 C70 110.9(9) . . ?
C73 C69 C85 111.2(10) . . ?
C79 C69 C85 109.9(9) . . ?
C70 C69 C85 112.1(9) . . ?
C61 C70 C71 121.1(10) . . ?
C61 C70 C69 127.7(10) . . ?
C71 C70 C69 111.2(9) . . ?
C70 C71 C64 122.2(10) . . ?
C70 C71 C72 108.2(9) . . ?
C64 C71 C72 129.5(10) . . ?
C65 C72 C73 120.1(10) . . ?
C65 C72 C71 131.5(10) . . ?
C73 C72 C71 108.4(10) . . ?
C68 C73 C72 119.2(11) . . ?
C68 C73 C69 130.7(10) . . ?
C72 C73 C69 110.1(9) . . ?
N6 C74 C75 120.3(9) . . ?
N6 C74 C62 113.8(8) . . ?
C75 C74 C62 125.9(9) . . ?
C76 C75 C74 118.7(10) . . ?
C77 C76 C75 120.8(10) . . ?
C76 C77 C78 117.2(9) . . ?
N6 C78 C77 123.7(10) . . ?
C80 C79 C69 114.4(9) . . ?
C81 C80 C79 114.8(9) . . ?
C82 C81 C80 114.5(9) . . ?
C81 C82 C83 112.8(10) . . ?
C82 C83 C84 115.5(11) . . ?
C86 C85 C69 112.5(10) . . ?
C87 C86 C85 112.9(11) . . ?
C86 C87 C88 112.9(11) . . ?
C89A C88 C87 110.3(17) . . ?
C89B C88 C87 116.3(14) . . ?
C90A C89A C88 110(2) . . ?
C90B C89B C88 116(2) . . ?
C100 C91 C92 119.9(9) . . ?
C91 C92 C93 121.7(9) . . ?
C91 C92 C104 123.9(9) . . ?
C93 C92 C104 114.2(8) . . ?
C94 C93 C92 117.0(9) . . ?
C94 C93 Ir2 129.1(8) . . ?
C92 C93 Ir2 112.9(7) . . ?
C101 C94 C93 118.9(9) . . ?
C102 C95 C96 118.3(9) . . ?
C97 C96 C95 120.2(10) . . ?
C96 C97 C98 121.6(10) . . ?
C97 C98 C103 118.4(10) . . ?
C115 C99 C103 110.2(8) . . ?
C115 C99 C100 111.1(8) . . ?
C103 C99 C100 101.4(7) . . ?
C115 C99 C109 109.8(8) . . ?
C103 C99 C109 112.8(8) . . ?
C100 C99 C109 111.3(8) . . ?
C91 C100 C101 120.0(9) . . ?
C91 C100 C99 128.7(9) . . ?
C101 C100 C99 111.1(8) . . ?
C100 C101 C94 122.3(9) . . ?
C100 C101 C102 109.3(9) . . ?
C94 C101 C102 128.4(9) . . ?
C95 C102 C103 120.1(9) . . ?
C95 C102 C101 132.2(10) . . ?
C103 C102 C101 107.7(9) . . ?
C98 C103 C102 121.4(9) . . ?
C98 C103 C99 128.2(9) . . ?
C102 C103 C99 110.4(8) . . ?
N5 C104 C105 120.1(8) . . ?
N5 C104 C92 113.8(8) . . ?
C105 C104 C92 126.0(9) . . ?
C106 C105 C104 120.5(10) . . ?
C105 C106 C107 119.1(10) . . ?
C108 C107 C106 119.8(9) . . ?
N5 C108 C107 121.6(9) . . ?
C110 C109 C99 116.2(8) . . ?
C109 C110 C111 114.0(9) . . ?
C112 C111 C110 112.9(10) . . ?
C111 C112 C113 113.8(11) . . ?
C114 C113 C112 114.4(11) . . ?
C99 C115 C116 114.0(8) . . ?
C117 C116 C115 116.0(11) . . ?
C116 C117 C118 115.9(12) . . ?
C119 C118 C117 115.2(13) . . ?
C118 C119 C120 113.9(13) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.153
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.133

_iucr_refine_instructions_details 
;
TITL 08srv097 in P2(1)
CELL 0.71073 12.4152 24.9244 16.7445 90.00 91.503 90.00
ZERR 2.00000 0.0005 0.0012 0.0005 0.00 0.011 0.00
LATT -1
SYMM -X,0.5+Y,-Z
SFAC C H N O IR
UNIT 244 288 12 4 4
L.S. 6
OMIT 5 -24 0
OMIT -5 -24 1
OMIT 6 -18 2
OMIT 7 -23 1
OMIT -4 -28 6
OMIT -13 -7 9
OMIT -11 9 13
OMIT -13 -8 9
OMIT -6 -23 11
OMIT -7 -23 1
PLAN 10
TEMP -153
BOND
TWIN
SADI C88 C89A C88 C89B C89A C90A C89B C90B
SADI C57 C58A C57 C58B C58A C59A C58B C59B C59A C60 C59B C60
FMAP 2
ACTA
WGHT 0.1
BASF 0.19821
FVAR 0.09053
IR1 5 0.453784 0.459229 0.740213 11.00000 0.01635 0.02014 =
0.01785 0.00115 0.00025 0.00130
IR2 5 0.337171 0.540710 0.876288 11.00000 0.01698 0.01771 =
0.01879 0.00117 0.00120 0.00061
O1 4 0.503953 0.623354 0.706712 11.00000 0.10897 0.06740 =
0.06939 0.01989 0.00302 -0.05650
O2 4 0.267028 0.385416 0.915741 11.00000 0.03432 0.05746 =
0.10063 0.05480 -0.00067 -0.01137
N1 3 0.424282 0.545676 0.762346 11.00000 0.01911 0.02229 =
0.02120 0.00412 0.00444 -0.00130
N2 3 0.354709 0.455464 0.846211 11.00000 0.01867 0.01889 =
0.02294 0.00782 0.00403 0.00304
N3 3 0.592638 0.457640 0.807055 11.00000 0.01673 0.01491 =
0.01763 -0.00074 -0.00361 -0.00404
N4 3 0.324286 0.452007 0.663734 11.00000 0.02002 0.01050 =
0.01546 0.00046 0.00124 0.00053
N5 3 0.476056 0.543080 0.941247 11.00000 0.02662 0.01401 =
0.01645 -0.00451 0.00759 -0.00354
N6 3 0.193239 0.547200 0.816629 11.00000 0.01642 0.01491 =
0.01570 0.00136 0.00790 0.00187
C01 1 0.461630 0.583654 0.734754 11.00000 0.03649 0.04413 =
0.02626 0.00723 0.00122 0.00280
C02 1 0.311696 0.420431 0.880565 11.00000 0.01511 0.02971 =
0.02920 0.00064 -0.00606 0.00600
C1 1 0.749679 0.491710 0.632545 11.00000 0.01608 0.02178 =
0.02942 0.00162 -0.00637 0.00503
AFIX 3
H1 2 0.822069 0.492630 0.652345 11.00000 -1.20000
AFIX 0
C2 1 0.667256 0.479067 0.683228 11.00000 0.02172 0.02617 =
0.01914 -0.00065 0.01215 0.00546
C3 1 0.556141 0.474693 0.654629 11.00000 0.02596 0.01317 =
0.01323 -0.00211 -0.00416 0.00428
C4 1 0.538948 0.485420 0.576302 11.00000 0.01204 0.03375 =
0.02785 -0.00382 -0.00006 0.00315
AFIX 3
H4 2 0.467318 0.483170 0.555182 11.00000 -1.20000
AFIX 0
C5 1 0.536224 0.513584 0.382715 11.00000 0.01511 0.02400 =
0.02401 0.00107 0.00044 -0.00441
AFIX 3
H5 2 0.464555 0.507214 0.398845 11.00000 -1.20000
AFIX 0
C6 1 0.557568 0.524885 0.304628 11.00000 0.02682 0.02033 =
0.02336 -0.00129 -0.01603 0.00327
AFIX 3
H6 2 0.500498 0.526135 0.265758 11.00000 -1.20000
AFIX 0
C7 1 0.662775 0.534378 0.281756 11.00000 0.03448 0.02111 =
0.02119 -0.00034 -0.00476 -0.00493
AFIX 3
H7 2 0.676925 0.541488 0.227296 11.00000 -1.20000
AFIX 0
C8 1 0.746848 0.533936 0.337190 11.00000 0.03051 0.02191 =
0.02119 -0.00328 0.00420 0.00520
AFIX 3
H8 2 0.818278 0.541616 0.321690 11.00000 -1.20000
AFIX 0
C9 1 0.804264 0.515348 0.486372 11.00000 0.02367 0.03812 =
0.01868 -0.00134 -0.00121 -0.00106
C10 1 0.727299 0.502478 0.553462 11.00000 0.03302 0.01440 =
0.01657 -0.00206 0.00005 -0.00269
C11 1 0.620840 0.499662 0.524391 11.00000 0.02118 0.01715 =
0.01530 -0.00003 -0.00396 -0.00369
C12 1 0.620311 0.511973 0.437549 11.00000 0.01942 0.01384 =
0.02777 -0.00475 -0.00640 0.00113
C13 1 0.725091 0.521851 0.415171 11.00000 0.02093 0.01609 =
0.02501 -0.00069 -0.00359 0.00034
C14 1 0.682919 0.466686 0.767865 11.00000 0.02996 0.00965 =
0.01777 -0.00287 -0.00372 0.00398
C15 1 0.783556 0.462483 0.807748 11.00000 0.02326 0.04454 =
0.02496 0.00543 0.00236 0.00134
AFIX 3
H15 2 0.847176 0.471573 0.780468 11.00000 -1.20000
AFIX 0
C16 1 0.791195 0.446020 0.886344 11.00000 0.02546 0.03241 =
0.02319 0.00274 -0.00736 -0.00069
AFIX 3
H16 2 0.859225 0.442900 0.913254 11.00000 -1.20000
AFIX 0
C17 1 0.698096 0.434143 0.924891 11.00000 0.02692 0.02617 =
0.01655 0.00336 -0.00961 0.00145
AFIX 3
H17 2 0.699806 0.421923 0.978651 11.00000 -1.20000
AFIX 0
C18 1 0.600985 0.440268 0.882306 11.00000 0.01357 0.01869 =
0.03483 -0.00033 0.00390 0.00115
AFIX 3
H18 2 0.536415 0.431898 0.908866 11.00000 -1.20000
AFIX 0
C19 1 0.871256 0.565258 0.503610 11.00000 0.03662 0.04267 =
0.01546 0.00384 0.00129 -0.01433
AFIX 3
H191 2 0.915196 0.572758 0.456400 11.00000 -1.20000
H192 2 0.921696 0.557078 0.548740 11.00000 -1.20000
AFIX 0
C20 1 0.810235 0.616491 0.524797 11.00000 0.03515 0.04396 =
0.03777 -0.00128 -0.01342 -0.00868
AFIX 3
H201 2 0.764235 0.626770 0.478097 11.00000 -1.20000
H202 2 0.762185 0.608651 0.569597 11.00000 -1.20000
AFIX 0
C21 1 0.880983 0.663961 0.547577 11.00000 0.05220 0.04744 =
0.04566 0.00019 -0.00662 -0.02020
AFIX 3
H211 2 0.924033 0.654541 0.596177 11.00000 -1.20000
H212 2 0.931733 0.670681 0.504067 11.00000 -1.20000
AFIX 0
C22 1 0.820544 0.713951 0.563963 11.00000 0.07599 0.05645 =
0.05974 -0.00733 0.01749 0.00027
AFIX 3
H221 2 0.770724 0.707011 0.607993 11.00000 -1.20000
H222 2 0.776074 0.722461 0.515673 11.00000 -1.20000
AFIX 0
C23 1 0.888880 0.763916 0.585793 11.00000 0.08539 0.05345 =
0.06479 -0.00990 -0.01013 -0.01558
AFIX 3
H231 2 0.933400 0.772736 0.539393 11.00000 -1.20000
H232 2 0.839320 0.794466 0.593683 11.00000 -1.20000
AFIX 0
C24 1 0.961803 0.759540 0.657113 11.00000 0.07054 0.05757 =
0.06912 -0.01586 0.01949 -0.01009
AFIX 3
H241 2 1.003193 0.792850 0.663013 11.00000 -1.50000
H242 2 1.011353 0.729300 0.650903 11.00000 -1.50000
H243 2 0.918863 0.753950 0.704683 11.00000 -1.50000
AFIX 0
C25 1 0.879663 0.467141 0.470808 11.00000 0.01278 0.05369 =
0.03281 0.01490 -0.00129 0.00355
AFIX 3
H251 2 0.931183 0.477381 0.429318 11.00000 -1.20000
H252 2 0.922003 0.459931 0.520578 11.00000 -1.20000
AFIX 0
C26 1 0.824702 0.415117 0.445746 11.00000 0.03501 0.03462 =
0.03824 -0.00928 0.00741 0.00771
AFIX 3
H261 2 0.753182 0.413367 0.470396 11.00000 -1.20000
H262 2 0.812932 0.415857 0.387057 11.00000 -1.20000
AFIX 0
C27 1 0.885918 0.364618 0.467487 11.00000 0.03765 0.03459 =
0.06501 0.00785 0.00598 0.01342
AFIX 3
H271 2 0.962108 0.370038 0.453407 11.00000 -1.20000
H272 2 0.857558 0.334338 0.434967 11.00000 -1.20000
AFIX 0
C28 1 0.882570 0.349573 0.554421 11.00000 0.05030 0.04851 =
0.04430 -0.00213 0.01952 0.00493
AFIX 3
H281 2 0.898120 0.381643 0.587641 11.00000 -1.20000
H282 2 0.939360 0.322643 0.566361 11.00000 -1.20000
AFIX 0
C29 1 0.771928 0.326990 0.577830 11.00000 0.07780 0.12038 =
0.05008 0.03800 0.01707 0.00679
AFIX 3
H291 2 0.714408 0.351960 0.559500 11.00000 -1.20000
H292 2 0.760608 0.292490 0.549510 11.00000 -1.20000
AFIX 0
C30 1 0.764134 0.317183 0.662878 11.00000 0.06156 0.09066 =
0.14177 -0.00063 0.03728 0.02411
AFIX 3
H301 2 0.692824 0.302413 0.673628 11.00000 -1.50000
H302 2 0.773494 0.351323 0.691258 11.00000 -1.50000
H303 2 0.819824 0.291853 0.681268 11.00000 -1.50000
AFIX 0
C31 1 0.338155 0.305274 0.680373 11.00000 0.02426 0.01684 =
0.01925 -0.00503 0.00326 -0.00201
AFIX 3
H31 2 0.277775 0.292844 0.649643 11.00000 -1.20000
AFIX 0
C32 1 0.359036 0.359333 0.684897 11.00000 0.01781 0.02380 =
0.02129 -0.00310 -0.00048 0.00836
C33 1 0.450994 0.379329 0.729490 11.00000 0.02040 0.01351 =
0.01693 -0.00354 0.00609 -0.00203
C34 1 0.517269 0.341752 0.765642 11.00000 0.01638 0.01783 =
0.01547 -0.00499 -0.00442 -0.00353
AFIX 3
H34 2 0.580539 0.353182 0.793892 11.00000 -1.20000
AFIX 0
C35 1 0.643874 0.239513 0.844616 11.00000 0.02438 0.02080 =
0.02976 0.00276 0.00507 -0.00913
AFIX 3
H35 2 0.683564 0.271343 0.855836 11.00000 -1.20000
AFIX 0
C36 1 0.679170 0.189991 0.875144 11.00000 0.03439 0.02224 =
0.03273 0.00093 0.00120 0.00049
AFIX 3
H36 2 0.744110 0.188031 0.906304 11.00000 -1.20000
AFIX 0
C37 1 0.620569 0.144627 0.859790 11.00000 0.04700 0.01751 =
0.03079 0.00584 0.00465 0.00673
AFIX 3
H37 2 0.644219 0.111267 0.881360 11.00000 -1.20000
AFIX 0
C38 1 0.525392 0.146916 0.811862 11.00000 0.04241 0.01975 =
0.03876 0.00253 -0.00405 -0.01491
AFIX 3
H38 2 0.484792 0.115226 0.801722 11.00000 -1.20000
AFIX 0
C39 1 0.394222 0.208017 0.727653 11.00000 0.02358 0.02329 =
0.03468 -0.00842 -0.00495 -0.00142
C40 1 0.403446 0.269388 0.719381 11.00000 0.02355 0.01947 =
0.03498 0.00023 0.00244 0.00341
C41 1 0.493656 0.288129 0.761029 11.00000 0.01826 0.01103 =
0.02081 0.00049 0.00565 0.00710
C42 1 0.550370 0.241626 0.798176 11.00000 0.02105 0.02802 =
0.02015 -0.00132 0.00208 -0.00955
C43 1 0.491799 0.195100 0.780989 11.00000 0.01976 0.03005 =
0.03201 0.00237 -0.00279 0.00377
C44 1 0.294920 0.401426 0.644269 11.00000 0.01396 0.02441 =
0.02438 -0.00447 0.00253 0.00387
C45 1 0.208637 0.391716 0.590566 11.00000 0.01877 0.03179 =
0.03195 0.00019 -0.01158 -0.00607
AFIX 3
H45 2 0.184847 0.356076 0.580346 11.00000 -1.20000
AFIX 0
C46 1 0.160164 0.433727 0.553606 11.00000 0.01928 0.05394 =
0.02107 0.00456 -0.00307 0.00643
AFIX 3
H46 2 0.103904 0.427207 0.515276 11.00000 -1.20000
AFIX 0
C47 1 0.192727 0.485428 0.570164 11.00000 0.02002 0.03852 =
0.04121 0.01120 -0.00905 0.01677
AFIX 3
H47 2 0.158547 0.514898 0.543944 11.00000 -1.20000
AFIX 0
C48 1 0.275681 0.493430 0.625873 11.00000 0.03248 0.02447 =
0.03351 0.00210 0.00923 -0.00278
AFIX 3
H48 2 0.298311 0.528990 0.637943 11.00000 -1.20000
AFIX 0
C49 1 0.286944 0.191081 0.766025 11.00000 0.03000 0.02962 =
0.04979 0.00474 -0.00447 0.00117
AFIX 23
H491 2 0.227072 0.202753 0.729869 11.00000 -1.20000
H492 2 0.285074 0.151392 0.767852 11.00000 -1.20000
AFIX 0
C50 1 0.264272 0.211561 0.848424 11.00000 0.03793 0.05501 =
0.03425 -0.00156 -0.00115 -0.00021
AFIX 3
H501 2 0.279612 0.250531 0.848924 11.00000 -1.20000
H502 2 0.315272 0.194441 0.887074 11.00000 -1.20000
AFIX 0
C51 1 0.150385 0.203421 0.878140 11.00000 0.05441 0.05143 =
0.06357 -0.00720 0.00633 0.01372
AFIX 3
H511 2 0.145215 0.220461 0.931310 11.00000 -1.20000
H512 2 0.099455 0.222301 0.841360 11.00000 -1.20000
AFIX 0
C52 1 0.115160 0.148961 0.884399 11.00000 0.03728 0.06115 =
0.09322 0.03701 0.00976 0.01135
AFIX 3
H521 2 0.165910 0.130331 0.921599 11.00000 -1.20000
H522 2 0.121700 0.131921 0.831339 11.00000 -1.20000
AFIX 0
C53 1 -0.002334 0.139584 0.913882 11.00000 0.04978 0.08841 =
0.06917 0.02604 0.01889 0.01309
AFIX 3
H531 2 -0.052964 0.161994 0.881672 11.00000 -1.20000
H532 2 -0.021644 0.101554 0.904262 11.00000 -1.20000
AFIX 0
C54 1 -0.015095 0.151915 0.997348 11.00000 0.07123 0.11314 =
0.04698 -0.00201 0.01898 -0.00062
AFIX 3
H541 2 -0.090195 0.145645 1.011387 11.00000 -1.50000
H542 2 0.003575 0.189555 1.007447 11.00000 -1.50000
H543 2 0.032265 0.128705 1.029877 11.00000 -1.50000
AFIX 0
C55 1 0.403200 0.181009 0.646271 11.00000 0.04322 0.03711 =
0.03066 0.00522 -0.00101 0.00419
AFIX 3
H551 2 0.388550 0.142319 0.653741 11.00000 -1.20000
H552 2 0.344550 0.195369 0.611231 11.00000 -1.20000
AFIX 0
C56 1 0.505011 0.185869 0.603317 11.00000 0.04222 0.07921 =
0.03477 0.00845 -0.00138 0.01407
AFIX 3
H561 2 0.564901 0.171259 0.636927 11.00000 -1.20000
H562 2 0.520201 0.224269 0.593547 11.00000 -1.20000
AFIX 0
C57 1 0.508508 0.156831 0.525052 11.00000 0.10337 0.07168 =
0.07248 0.01251 0.04675 0.00943
AFIX 3
H571 2 0.466898 0.178561 0.485532 11.00000 -1.20000
H572 2 0.467158 0.123351 0.532742 11.00000 -1.20000
AFIX 0
PART 1
C58A 1 0.604038 0.133402 0.484860 10.67000 0.07666
AFIX 3
H581 2 0.646628 0.111242 0.523250 10.67000 -1.20000
H582 2 0.582378 0.110652 0.438700 10.67000 -1.20000
AFIX 0
C59A 1 0.674910 0.178533 0.459438 10.67000 0.05740 0.11488 =
0.09111 0.05401 0.02702 -0.01813
AFIX 3
H591 2 0.697680 0.200733 0.505908 10.67000 -1.20000
H592 2 0.631250 0.201203 0.422388 10.67000 -1.20000
AFIX 0
PART 2
C58B 1 0.619545 0.174700 0.493144 10.33000 0.04397
AFIX 3
H583 2 0.609525 0.206160 0.457644 10.33000 -1.20000
H584 2 0.662665 0.186630 0.540444 10.33000 -1.20000
AFIX 0
C59B 1 0.686734 0.130673 0.457795 10.33000 0.11437
AFIX 3
H593 2 0.714404 0.103584 0.496405 10.33000 -1.20000
H594 2 0.639014 0.112134 0.418345 10.33000 -1.20000
AFIX 0
PART 0
C60 1 0.774369 0.158179 0.414876 11.00000 0.07268 0.13623 =
0.12901 -0.00186 0.04603 -0.01589
AFIX 3
PART 1
H601 2 0.817369 0.189479 0.400236 10.67000 -1.50000
H602 2 0.750339 0.139169 0.366376 10.67000 -1.50000
H603 2 0.818309 0.134069 0.448556 10.67000 -1.50000
PART 2
H604 2 0.813459 0.130749 0.387716 10.33000 -1.50000
H605 2 0.747609 0.184029 0.376756 10.33000 -1.50000
H606 2 0.821389 0.175659 0.453156 10.33000 -1.50000
AFIX 0
PART 0
C61 1 0.207483 0.694834 0.827413 11.00000 0.02108 0.03771 =
0.02476 -0.00714 0.00046 0.01261
AFIX 3
H61 2 0.146813 0.707274 0.797023 11.00000 -1.20000
AFIX 0
C62 1 0.227073 0.638897 0.838821 11.00000 0.02033 0.01777 =
0.02367 0.00233 0.00486 0.00699
C63 1 0.315360 0.618740 0.884498 11.00000 0.01769 0.02770 =
0.03149 -0.00655 0.00893 -0.00258
C64 1 0.381672 0.656286 0.923765 11.00000 0.02973 0.02493 =
0.00911 0.00235 0.00740 0.00339
AFIX 3
H64 2 0.438392 0.644666 0.958815 11.00000 -1.20000
AFIX 0
C65 1 0.515417 0.761775 0.991620 11.00000 0.02602 0.03078 =
0.03950 -0.00164 0.00306 -0.00059
AFIX 3
H65 2 0.543407 0.730715 1.017699 11.00000 -1.20000
AFIX 0
C66 1 0.561910 0.810449 1.004246 11.00000 0.03390 0.03631 =
0.03218 -0.00637 0.00990 -0.01656
AFIX 3
H66 2 0.622600 0.813459 1.039686 11.00000 -1.20000
AFIX 0
C67 1 0.521223 0.856500 0.965932 11.00000 0.05607 0.02352 =
0.02580 -0.01212 0.01362 -0.01169
AFIX 3
H67 2 0.557703 0.889800 0.972102 11.00000 -1.20000
AFIX 0
C68 1 0.430101 0.853762 0.918535 11.00000 0.03736 0.01720 =
0.03855 -0.00090 0.01256 -0.00387
AFIX 3
H68 2 0.400621 0.885282 0.894735 11.00000 -1.20000
AFIX 0
C69 1 0.280853 0.791041 0.854713 11.00000 0.04154 0.02009 =
0.03151 -0.00088 0.00248 0.01183
C70 1 0.278853 0.729460 0.862937 11.00000 0.02771 0.01523 =
0.02325 -0.00262 0.00190 0.00058
C71 1 0.363737 0.711622 0.911366 11.00000 0.02460 0.02603 =
0.01751 0.00358 0.00840 0.00245
C72 1 0.426294 0.758077 0.941074 11.00000 0.02968 0.01846 =
0.02322 -0.00018 0.01323 -0.00306
C73 1 0.381192 0.804681 0.906317 11.00000 0.03286 0.02053 =
0.02340 -0.00313 0.00947 -0.00099
C74 1 0.156909 0.597488 0.802543 11.00000 0.02154 0.02259 =
0.00958 0.00208 0.00113 0.00897
C75 1 0.059845 0.606704 0.760570 11.00000 0.02439 0.03048 =
0.03825 -0.00849 -0.00761 0.01043
AFIX 3
H75 2 0.033355 0.642154 0.753110 11.00000 -1.20000
AFIX 0
C76 1 0.003126 0.563420 0.730714 11.00000 0.02257 0.04910 =
0.03793 -0.00575 -0.00187 0.00182
AFIX 3
H76 2 -0.062744 0.569270 0.701884 11.00000 -1.20000
AFIX 0
C77 1 0.040160 0.511942 0.740240 11.00000 0.01143 0.03104 =
0.02906 0.01014 -0.00562 -0.00764
AFIX 3
H77 2 0.002140 0.481962 0.718670 11.00000 -1.20000
AFIX 0
C78 1 0.135750 0.505913 0.785197 11.00000 0.02557 0.01488 =
0.03352 0.00785 0.00613 -0.00038
AFIX 3
H78 2 0.162560 0.470603 0.793557 11.00000 -1.20000
AFIX 0
C79 1 0.180327 0.815933 0.891505 11.00000 0.04007 0.01441 =
0.04153 -0.00108 -0.02058 0.00598
AFIX 3
H791 2 0.183137 0.855353 0.884575 11.00000 -1.20000
H792 2 0.116297 0.802703 0.861025 11.00000 -1.20000
AFIX 0
C80 1 0.164099 0.803775 0.978822 11.00000 0.03274 0.02806 =
0.03683 0.00099 0.00412 0.01061
AFIX 3
H801 2 0.160669 0.764365 0.985702 11.00000 -1.20000
H802 2 0.228379 0.816755 1.009262 11.00000 -1.20000
AFIX 0
C81 1 0.065618 0.828487 1.014930 11.00000 0.03502 0.02486 =
0.03600 0.00565 0.00030 0.00068
AFIX 3
H811 2 0.000968 0.811627 0.989800 11.00000 -1.20000
H812 2 0.063648 0.867167 1.001500 11.00000 -1.20000
AFIX 0
C82 1 0.059258 0.822760 1.103942 11.00000 0.03888 0.03606 =
0.04412 -0.00106 0.00872 0.00835
AFIX 3
H821 2 0.125098 0.838240 1.129362 11.00000 -1.20000
H822 2 0.057178 0.784130 1.117592 11.00000 -1.20000
AFIX 0
C83 1 -0.037526 0.849916 1.137935 11.00000 0.04728 0.05824 =
0.04975 -0.00234 0.01501 0.00807
AFIX 3
H831 2 -0.102946 0.832256 1.115335 11.00000 -1.20000
H832 2 -0.038506 0.887646 1.119565 11.00000 -1.20000
AFIX 0
C84 1 -0.043431 0.848395 1.228862 11.00000 0.06254 0.06055 =
0.05988 0.00591 0.03467 0.02384
AFIX 3
H841 2 -0.108641 0.867265 1.244932 11.00000 -1.50000
H842 2 0.020139 0.866405 1.252172 11.00000 -1.50000
H843 2 -0.045711 0.811235 1.247862 11.00000 -1.50000
AFIX 0
C85 1 0.292859 0.810426 0.767486 11.00000 0.05299 0.02267 =
0.04573 0.01766 0.00132 -0.00112
AFIX 3
H851 2 0.295069 0.850116 0.766066 11.00000 -1.20000
H852 2 0.228749 0.798636 0.735756 11.00000 -1.20000
AFIX 0
C86 1 0.393942 0.787456 0.728549 11.00000 0.06034 0.02834 =
0.03832 0.00768 0.02340 0.02027
AFIX 3
H861 2 0.456382 0.793296 0.765509 11.00000 -1.20000
H862 2 0.385462 0.748286 0.720869 11.00000 -1.20000
AFIX 0
C87 1 0.417990 0.812901 0.650205 11.00000 0.07675 0.02721 =
0.05568 0.00760 0.01956 0.01868
AFIX 3
H871 2 0.417220 0.852401 0.656435 11.00000 -1.20000
H872 2 0.359930 0.803151 0.611225 11.00000 -1.20000
AFIX 0
C88 1 0.528383 0.796525 0.616614 11.00000 0.06726 0.06084 =
0.03930 0.00681 0.02434 0.01349
AFIX 3
H88A 2 0.585853 0.803885 0.657244 11.00000 -1.20000
H88B 2 0.527173 0.757355 0.606784 11.00000 -1.20000
AFIX 0
PART 1
C89A 1 0.531010 0.814210 0.534297 10.50000 0.08303
AFIX 3
H891 2 0.594150 0.797120 0.509857 10.50000 -1.20000
H892 2 0.465680 0.802290 0.504107 10.50000 -1.20000
AFIX 0
C90A 1 0.544483 0.871392 0.527117 10.50000 0.05120
AFIX 3
H901 2 0.547013 0.881503 0.470637 10.50000 -1.50000
H902 2 0.610743 0.883233 0.554927 10.50000 -1.50000
H903 2 0.482243 0.888523 0.551357 10.50000 -1.50000
AFIX 0
PART 2
C89B 1 0.566559 0.825880 0.547617 10.50000 0.04524
AFIX 3
H893 2 0.632459 0.807770 0.529337 10.50000 -1.20000
H894 2 0.511889 0.823030 0.503707 10.50000 -1.20000
AFIX 0
C90B 1 0.594505 0.881535 0.559297 10.50000 0.04935
AFIX 3
H904 2 0.620545 0.896375 0.509167 10.50000 -1.50000
H905 2 0.650415 0.885475 0.601297 10.50000 -1.50000
H906 2 0.529545 0.900855 0.574777 10.50000 -1.50000
AFIX 0
PART 0
C91 1 0.338348 0.484790 1.113226 11.00000 0.02812 0.01500 =
0.02180 0.00663 -0.00385 -0.00397
AFIX 3
H91 2 0.394688 0.476740 1.150826 11.00000 -1.20000
AFIX 0
C92 1 0.361854 0.507945 1.040097 11.00000 0.02078 0.01575 =
0.02171 -0.00830 0.00780 0.00087
C93 1 0.280519 0.521283 0.982624 11.00000 0.01830 0.01150 =
0.02436 -0.00860 0.00213 0.00255
C94 1 0.174638 0.509825 1.004544 11.00000 0.02058 0.03177 =
0.01472 -0.00939 -0.00703 0.00460
AFIX 3
H94 2 0.116658 0.517535 0.968194 11.00000 -1.20000
AFIX 0
C95 1 -0.056922 0.480475 1.087719 11.00000 0.03134 0.02188 =
0.01046 -0.00313 0.00307 -0.00967
AFIX 3
H95 2 -0.072932 0.494765 1.036169 11.00000 -1.20000
AFIX 0
C96 1 -0.140082 0.464616 1.137904 11.00000 0.03031 0.02312 =
0.03812 -0.00525 0.00887 -0.00454
AFIX 3
H96 2 -0.212922 0.468976 1.120294 11.00000 -1.20000
AFIX 0
C97 1 -0.118346 0.443176 1.211186 11.00000 0.03336 0.02998 =
0.02243 -0.00456 0.01201 -0.00637
AFIX 3
H97 2 -0.176126 0.432986 1.244036 11.00000 -1.20000
AFIX 0
C98 1 -0.012968 0.436336 1.238894 11.00000 0.04088 0.02886 =
0.02214 -0.00044 0.01285 -0.00287
AFIX 3
H98 2 0.002122 0.420706 1.289714 11.00000 -1.20000
AFIX 0
C99 1 0.191931 0.450478 1.207811 11.00000 0.02511 0.02941 =
0.01343 -0.00175 -0.00290 -0.00179
C100 1 0.235371 0.473968 1.129823 11.00000 0.02912 0.02010 =
0.02951 -0.00758 -0.00523 0.00573
C101 1 0.153691 0.487294 1.078039 11.00000 0.01618 0.01169 =
0.02757 0.00269 -0.00068 -0.00507
C102 1 0.048446 0.474973 1.114252 11.00000 0.02539 0.01969 =
0.02214 -0.01154 -0.00083 -0.00024
C103 1 0.069825 0.452237 1.189456 11.00000 0.02171 0.02024 =
0.03243 0.00054 0.00702 -0.00483
C104 1 0.470140 0.524224 1.017858 11.00000 0.01315 0.01900 =
0.01687 -0.00026 0.00266 -0.00068
C105 1 0.560675 0.526387 1.069299 11.00000 0.02282 0.03007 =
0.02340 -0.00488 0.00157 -0.00487
AFIX 3
H105 2 0.557265 0.512547 1.122039 11.00000 -1.20000
AFIX 0
C106 1 0.654711 0.548069 1.043496 11.00000 0.02717 0.03621 =
0.04154 -0.00954 -0.01074 0.00338
AFIX 3
H106 2 0.715881 0.550469 1.078606 11.00000 -1.20000
AFIX 0
C107 1 0.660068 0.567173 0.966360 11.00000 0.02500 0.01897 =
0.02717 -0.00545 -0.00235 0.00000
AFIX 3
H107 2 0.724728 0.582423 0.947470 11.00000 -1.20000
AFIX 0
C108 1 0.569386 0.563053 0.917379 11.00000 0.02872 0.01302 =
0.01708 -0.00083 0.00434 0.00118
AFIX 3
H108 2 0.573616 0.575463 0.863909 11.00000 -1.20000
AFIX 0
C109 1 0.234364 0.392244 1.222733 11.00000 0.02521 0.04124 =
0.02297 0.00411 0.00437 -0.00704
AFIX 3
H109 2 0.313954 0.393564 1.227773 11.00000 -1.20000
H110 2 0.207104 0.379544 1.274453 11.00000 -1.20000
AFIX 0
C110 1 0.204126 0.351259 1.158815 11.00000 0.03594 0.03745 =
0.03148 0.00290 0.00269 0.00029
AFIX 3
H111 2 0.226026 0.365069 1.106225 11.00000 -1.20000
H112 2 0.124756 0.347269 1.156955 11.00000 -1.20000
AFIX 0
C111 1 0.254542 0.296121 1.173089 11.00000 0.03743 0.03005 =
0.04560 0.00124 0.00943 0.00468
AFIX 3
H113 2 0.238432 0.283611 1.227609 11.00000 -1.20000
H114 2 0.333752 0.299311 1.169519 11.00000 -1.20000
AFIX 0
C112 1 0.214724 0.255212 1.112857 11.00000 0.04479 0.03354 =
0.05845 -0.00207 0.00790 0.00962
AFIX 3
H115 2 0.135994 0.250852 1.118287 11.00000 -1.20000
H116 2 0.227514 0.268672 1.058297 11.00000 -1.20000
AFIX 0
C113 1 0.267841 0.200304 1.122495 11.00000 0.06557 0.03774 =
0.08990 0.00085 0.03884 -0.00019
AFIX 3
H117 2 0.249001 0.177994 1.075245 11.00000 -1.20000
H118 2 0.346941 0.205474 1.123615 11.00000 -1.20000
AFIX 0
C114 1 0.239147 0.170042 1.196738 11.00000 0.08980 0.03762 =
0.09619 0.01119 0.06175 0.02519
AFIX 3
H119 2 0.279677 0.136332 1.199968 11.00000 -1.50000
H120 2 0.161767 0.162232 1.194458 11.00000 -1.50000
H121 2 0.256227 0.191962 1.243988 11.00000 -1.50000
AFIX 0
C115 1 0.221172 0.485048 1.279970 11.00000 0.02775 0.03393 =
0.02394 0.00091 0.00374 -0.00227
AFIX 3
H122 2 0.300562 0.485688 1.287070 11.00000 -1.20000
H123 2 0.191212 0.468328 1.328200 11.00000 -1.20000
AFIX 0
C116 1 0.179397 0.543983 1.274120 11.00000 0.07723 0.03278 =
0.02484 0.00226 0.00759 -0.02339
AFIX 3
H124 2 0.199697 0.558613 1.221640 11.00000 -1.20000
H125 2 0.099717 0.543423 1.275250 11.00000 -1.20000
AFIX 0
C117 1 0.219193 0.580778 1.337466 11.00000 0.05416 0.08236 =
0.05246 -0.02871 -0.01139 0.00258
AFIX 3
H126 2 0.298813 0.581918 1.335836 11.00000 -1.20000
H127 2 0.199783 0.566038 1.390066 11.00000 -1.20000
AFIX 0
C118 1 0.175725 0.638089 1.330287 11.00000 0.07709 0.05771 =
0.06443 -0.03518 0.00607 -0.00263
AFIX 3
H128 2 0.214155 0.660539 1.370647 11.00000 -1.20000
H129 2 0.193105 0.652329 1.276958 11.00000 -1.20000
AFIX 0
C119 1 0.060810 0.643819 1.340350 11.00000 0.06463 0.05553 =
0.10888 -0.01103 0.00945 -0.02709
AFIX 3
H130 2 0.041770 0.626529 1.391310 11.00000 -1.20000
H131 2 0.021790 0.624659 1.296630 11.00000 -1.20000
AFIX 0
C120 1 0.025840 0.702765 1.340771 11.00000 0.07663 0.06345 =
0.12321 -0.01652 -0.02507 0.02085
AFIX 3
H134 2 -0.052680 0.703845 1.345211 11.00000 -1.50000
H132 2 0.046390 0.720565 1.291251 11.00000 -1.50000
H133 2 0.059580 0.721315 1.386581 11.00000 -1.50000
AFIX 0
HKLF 4
END
;
#===END

data_3b
_database_code_depnum_ccdc_archive 'CCDC 869125'
#TrackingRef '- Mhamedi.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C122 H140 F4 Ir2 N6 O2'
_chemical_formula_sum            'C122 H140 F4 Ir2 N6 O2'
_chemical_formula_weight         2182.80
_chemical_absolute_configuration ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21'

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

_cell_length_a                   12.5082(7)
_cell_length_b                   24.9700(13)
_cell_length_c                   16.8684(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.23(3)
_cell_angle_gamma                90.00
_cell_volume                     5267.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9885
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      32.84

_exptl_crystal_description       tablet
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2240
_exptl_absorpt_coefficient_mu    2.585
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.4863
_exptl_absorpt_correction_T_max  0.7310
_exptl_absorpt_process_details   
'SADABS 2006/1 (Bruker), R(int)=0.049 before correction'

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 1.00 0.0600
0.00 1.00 -1.00 0.0600
0.00 -1.00 0.00 0.0850
0.00 1.00 0.00 0.0800
-2.00 -1.00 0.00 0.1250
2.00 1.00 -2.00 0.1200

_exptl_special_details           
;The data collection nominally covered full sphere of reciprocal
space, by a combination of 3 runs of narrow-frame \w-scans (scan
width 0.3\% \w, 20s exposure), every run at a different \f angle.
Crystal to detector distance 4.84 cm. 15621 unique reflections
after merging Friedel equivalents.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART 6K CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 5.6
_diffrn_standards_number         0
_diffrn_reflns_number            65707
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.21
_diffrn_reflns_theta_max         30.00
_reflns_number_total             29881
_reflns_number_gt                26698
_reflns_threshold_expression     I>2\s(I)
_reflns_Friedel_coverage         0.81

_computing_data_collection       'SMART version 5.625 (Bruker, 2001)'
_computing_cell_refinement       'SAINT version 7.46A (Bruker, 2007)'
_computing_data_reduction        'SAINT version 7.46A (Bruker, 2007)'
_computing_structure_solution    'SHELXTL version 6.14 (Bruker, 2003)'
_computing_structure_refinement  'SHELXTL version 6.14 (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL version 6.14 (Bruker, 2003)'
_computing_publication_material  'SHELXTL version 6.14 (Bruker, 2003)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. Methyl groups
were refined as rigid bodies rotating around C---C bonds, with a common
refined U for three H atoms. H atoms at C(23) were ignored. Other H atoms:
riding model. n-Hexyl chains are partially disordered, viz. C(21) and
C(22) between positions A (85%) and B (15%), C(24) between positions A
(40%) and B (60%), C(51), C(52), C(53) and C(54) between positions A (67%)
and B (33%), C(89) and C(90) between positions A (45%) and B (55%).
Highest residual peaks (1.3-2.3 e/\%A^3^) are located at ca. 0.8 \%A
from the iridium atoms.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0260P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.0002(36)
_refine_ls_number_reflns         29881
_refine_ls_number_parameters     1230
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0767
_refine_ls_wR_factor_gt          0.0729
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.543266(10) 0.541918(5) 0.263343(8) 0.02176(3) Uani 1 1 d . . .
Ir2 Ir 0.655521(10) 0.458132(5) 0.127574(8) 0.02134(3) Uani 1 1 d . . .
F1 F 0.2923(2) 0.57676(10) 0.00701(14) 0.0341(5) Uani 1 1 d . . .
F2 F 0.8564(2) 0.47465(12) 0.46049(18) 0.0485(7) Uani 1 1 d . . .
F3 F 0.24043(19) 0.41966(11) 0.06976(16) 0.0381(6) Uani 1 1 d . . .
F4 F 0.99483(19) 0.52559(10) 0.29732(16) 0.0377(6) Uani 1 1 d . . .
O1 O 0.4937(5) 0.3792(2) 0.3001(3) 0.0896(17) Uani 1 1 d . . .
O2 O 0.7331(3) 0.61288(16) 0.0923(3) 0.0650(12) Uani 1 1 d . . .
N1 N 0.5706(2) 0.45390(17) 0.24233(19) 0.0245(6) Uani 1 1 d . . .
N2 N 0.6404(2) 0.54469(17) 0.15679(19) 0.0253(6) Uani 1 1 d . . .
N3 N 0.4046(2) 0.54438(18) 0.19889(17) 0.0201(6) Uani 1 1 d . . .
N4 N 0.6727(2) 0.54907(17) 0.33760(19) 0.0257(8) Uani 1 1 d . . .
N5 N 0.5167(2) 0.45661(19) 0.06282(18) 0.0231(6) Uani 1 1 d . . .
N6 N 0.7983(3) 0.45109(17) 0.18744(18) 0.0234(7) Uani 1 1 d . . .
C01 C 0.5318(4) 0.4178(2) 0.2717(3) 0.0392(11) Uani 1 1 d . . .
C02 C 0.6855(4) 0.57834(19) 0.1257(3) 0.0338(10) Uani 1 1 d . . .
C1 C 0.2510(3) 0.51094(16) 0.3755(2) 0.0271(8) Uani 1 1 d . . .
H1 H 0.1787 0.5103 0.3570 0.033 Uiso 1 1 d R . .
C2 C 0.3325(3) 0.52370(15) 0.3240(2) 0.0245(7) Uani 1 1 d . . .
C3 C 0.4409(3) 0.52780(15) 0.3505(2) 0.0251(8) Uani 1 1 d . . .
C4 C 0.4634(3) 0.51620(15) 0.4307(2) 0.0238(7) Uani 1 1 d . . .
H4 H 0.5351 0.5179 0.4504 0.029 Uiso 1 1 d R . .
C5 C 0.4675(3) 0.48766(17) 0.6215(2) 0.0300(8) Uani 1 1 d . . .
H5 H 0.5390 0.4937 0.6058 0.036 Uiso 1 1 d R . .
C6 C 0.4450(3) 0.47637(18) 0.6994(2) 0.0339(9) Uani 1 1 d . . .
H6 H 0.5016 0.4752 0.7379 0.041 Uiso 1 1 d R . .
C7 C 0.3407(3) 0.46624(18) 0.7227(2) 0.0338(9) Uani 1 1 d . . .
H7 H 0.3268 0.4582 0.7766 0.041 Uiso 1 1 d R . .
C8 C 0.2568(3) 0.46805(16) 0.6671(2) 0.0308(9) Uani 1 1 d . . .
H8 H 0.1855 0.4611 0.6825 0.037 Uiso 1 1 d R . .
C9 C 0.2001(3) 0.48627(17) 0.5199(2) 0.0290(8) Uani 1 1 d . . .
C10 C 0.2754(3) 0.49981(16) 0.4534(2) 0.0264(8) Uani 1 1 d . . .
C11 C 0.3816(3) 0.50269(16) 0.4809(2) 0.0253(8) Uani 1 1 d . . .
C12 C 0.3829(3) 0.49031(16) 0.5664(2) 0.0262(8) Uani 1 1 d . . .
C13 C 0.2786(3) 0.48008(16) 0.5901(2) 0.0264(8) Uani 1 1 d . . .
C14 C 0.3139(3) 0.53539(16) 0.2400(2) 0.0246(7) Uani 1 1 d . . .
C15 C 0.2134(3) 0.5400(2) 0.2024(2) 0.0344(8) Uani 1 1 d . . .
H15 H 0.1507 0.5341 0.2320 0.041 Uiso 1 1 d R . .
C16 C 0.2042(3) 0.55338(17) 0.1241(2) 0.0317(9) Uani 1 1 d . . .
H16 H 0.1364 0.5555 0.0978 0.038 Uiso 1 1 d R . .
C17 C 0.2976(3) 0.56310(15) 0.0846(2) 0.0266(8) Uani 1 1 d . . .
C18 C 0.3949(3) 0.55903(14) 0.1219(2) 0.0226(7) Uani 1 1 d . . .
H18 H 0.4576 0.5666 0.0932 0.027 Uiso 1 1 d R . .
C19 C 0.1340(4) 0.4356(2) 0.5023(3) 0.0426(12) Uani 1 1 d . A .
H191 H 0.0885 0.4285 0.5485 0.051 Uiso 1 1 d R . .
H192 H 0.0856 0.4430 0.4564 0.051 Uiso 1 1 d R . .
C20 C 0.1948(5) 0.3860(2) 0.4847(3) 0.0507(13) Uani 1 1 d D . .
H201 H 0.2360 0.3751 0.5328 0.061 Uiso 1 1 d R A .
H202 H 0.2462 0.3935 0.4423 0.061 Uiso 1 1 d R . .
C21A C 0.1200(5) 0.3398(3) 0.4589(4) 0.0487(15) Uani 0.85 1 d P A 1
H211 H 0.0639 0.3353 0.4989 0.058 Uiso 0.85 1 d PR A 1
H212 H 0.0840 0.3498 0.4082 0.058 Uiso 0.85 1 d PR A 1
C22A C 0.1765(6) 0.2879(3) 0.4477(5) 0.0584(18) Uani 0.85 1 d PD A 1
H221 H 0.2097 0.2775 0.4992 0.070 Uiso 0.85 1 d PR A 1
H222 H 0.2351 0.2933 0.4099 0.070 Uiso 0.85 1 d PR A 1
C21B C 0.199(3) 0.3275(7) 0.471(2) 0.052(9) Uiso 0.15 1 d PD A 2
H213 H 0.2693 0.3189 0.4486 0.063 Uiso 0.15 1 d PR A 2
H214 H 0.1913 0.3082 0.5218 0.063 Uiso 0.15 1 d PR A 2
C22B C 0.120(4) 0.3026(8) 0.418(3) 0.082(14) Uiso 0.15 1 d PD A 2
H223 H 0.0521 0.3202 0.4328 0.098 Uiso 0.15 1 d PR A 2
H224 H 0.1374 0.3136 0.3632 0.098 Uiso 0.15 1 d PR A 2
C23 C 0.1035(6) 0.2442(3) 0.4181(6) 0.093(3) Uani 1 1 d D . .
C24A C 0.1476(14) 0.1935(6) 0.4049(10) 0.068(4) Uiso 0.40 1 d PD A 1
H241 H 0.0915 0.1690 0.3859 0.102 Uiso 0.40 1 calc PR A 1
H242 H 0.1790 0.1798 0.4546 0.102 Uiso 0.40 1 calc PR A 1
H243 H 0.2032 0.1963 0.3651 0.102 Uiso 0.40 1 calc PR A 1
C24B C 0.0423(10) 0.2419(5) 0.3466(7) 0.072(3) Uiso 0.60 1 d PD A 2
H244 H 0.0232 0.2046 0.3350 0.107 Uiso 0.60 1 calc PR A 2
H245 H 0.0844 0.2563 0.3031 0.107 Uiso 0.60 1 calc PR A 2
H246 H -0.0229 0.2631 0.3521 0.107 Uiso 0.60 1 calc PR A 2
C25 C 0.1233(3) 0.5349(2) 0.5348(3) 0.0427(11) Uani 1 1 d . . .
H251 H 0.0803 0.5415 0.4858 0.051 Uiso 1 1 d R . .
H252 H 0.0732 0.5245 0.5768 0.051 Uiso 1 1 d R . .
C26 C 0.1785(4) 0.5868(2) 0.5596(3) 0.0461(12) Uani 1 1 d . . .
H261 H 0.1900 0.5866 0.6178 0.055 Uiso 1 1 d R . .
H262 H 0.2497 0.5882 0.5351 0.055 Uiso 1 1 d R . .
C27 C 0.1164(5) 0.6373(2) 0.5361(4) 0.0510(13) Uani 1 1 d . . .
H271 H 0.1470 0.6680 0.5660 0.061 Uiso 1 1 d R . .
H272 H 0.0412 0.6330 0.5521 0.061 Uiso 1 1 d R . .
C28 C 0.1185(4) 0.6497(2) 0.4484(4) 0.0523(13) Uani 1 1 d . . .
H281 H 0.0641 0.6775 0.4363 0.063 Uiso 1 1 d R . .
H282 H 0.0983 0.6171 0.4182 0.063 Uiso 1 1 d R . .
C29 C 0.2271(5) 0.6701(3) 0.4198(4) 0.0690(17) Uani 1 1 d . . .
H291 H 0.2475 0.7027 0.4499 0.083 Uiso 1 1 d R . .
H292 H 0.2816 0.6423 0.4315 0.083 Uiso 1 1 d R . .
C30 C 0.2290(6) 0.6820(3) 0.3329(5) 0.077(2) Uani 1 1 d . . .
H301 H 0.2983 0.6976 0.3195 0.116 Uiso 1 1 d R . .
H302 H 0.1719 0.7076 0.3197 0.116 Uiso 1 1 d R . .
H303 H 0.2176 0.6489 0.3025 0.116 Uiso 1 1 d R . .
C31 C 0.6622(3) 0.69628(18) 0.3180(3) 0.0336(9) Uani 1 1 d . . .
H31 H 0.7235 0.7088 0.3466 0.040 Uiso 1 1 d R . .
C32 C 0.6390(3) 0.64174(17) 0.3144(2) 0.0265(8) Uani 1 1 d . . .
C33 C 0.5473(3) 0.62127(19) 0.2722(2) 0.0249(9) Uani 1 1 d . . .
C34 C 0.4798(3) 0.65921(16) 0.2348(2) 0.0259(8) Uani 1 1 d . . .
H34 H 0.4167 0.6475 0.2076 0.031 Uiso 1 1 d R . .
C35 C 0.3576(3) 0.76067(17) 0.1522(3) 0.0295(8) Uani 1 1 d . . .
H35 H 0.3191 0.7288 0.1402 0.035 Uiso 1 1 d R . .
C36 C 0.3240(4) 0.80967(19) 0.1222(3) 0.0354(10) Uani 1 1 d . . .
H36 H 0.2612 0.8117 0.0896 0.042 Uiso 1 1 d R . .
C37 C 0.3822(4) 0.85506(18) 0.1390(3) 0.0385(10) Uani 1 1 d . . .
H37 H 0.3583 0.8885 0.1184 0.046 Uiso 1 1 d R . .
C38 C 0.4737(4) 0.85336(19) 0.1864(3) 0.0435(11) Uani 1 1 d . . .
H38 H 0.5132 0.8852 0.1972 0.052 Uiso 1 1 d R . .
C39 C 0.6039(4) 0.79283(18) 0.2721(3) 0.0381(11) Uani 1 1 d . . .
C40 C 0.5950(3) 0.73197(18) 0.2789(3) 0.0312(9) Uani 1 1 d . . .
C41 C 0.5042(3) 0.71340(18) 0.2375(3) 0.0284(9) Uani 1 1 d . . .
C42 C 0.4493(3) 0.75881(16) 0.1999(3) 0.0290(8) Uani 1 1 d . . .
C43 C 0.5080(4) 0.80507(18) 0.2172(3) 0.0345(10) Uani 1 1 d . . .
C44 C 0.7049(3) 0.60082(17) 0.3526(3) 0.0287(8) Uani 1 1 d . . .
C45 C 0.7926(3) 0.6100(2) 0.4037(3) 0.0358(10) Uani 1 1 d . . .
H45 H 0.8169 0.6455 0.4128 0.043 Uiso 1 1 d R . .
C46 C 0.8435(4) 0.5679(2) 0.4412(3) 0.0414(11) Uani 1 1 d . . .
H46 H 0.9017 0.5739 0.4772 0.050 Uiso 1 1 d R . .
C47 C 0.8082(3) 0.5176(2) 0.4251(3) 0.0359(10) Uani 1 1 d . . .
C48 C 0.7242(3) 0.50784(18) 0.3740(2) 0.0302(9) Uani 1 1 d . . .
H48 H 0.7019 0.4721 0.3635 0.036 Uiso 1 1 d R . .
C49 C 0.7129(4) 0.8102(2) 0.2359(4) 0.0562(16) Uani 1 1 d . C .
H491 H 0.7153 0.8498 0.2348 0.067 Uiso 1 1 d R . .
H492 H 0.7713 0.7980 0.2720 0.067 Uiso 1 1 d R . .
C50 C 0.7369(5) 0.7906(3) 0.1538(4) 0.0666(19) Uani 1 1 d D . .
H501 H 0.6885 0.8098 0.1164 0.080 Uiso 1 1 calc R B 1
H502 H 0.7167 0.7523 0.1514 0.080 Uiso 1 1 calc R B 1
C51A C 0.8515(6) 0.7953(3) 0.1215(5) 0.0438(16) Uiso 0.67 1 d PD C 1
H511 H 0.9022 0.7777 0.1591 0.053 Uiso 0.67 1 d PR C 1
H512 H 0.8558 0.7768 0.0698 0.053 Uiso 0.67 1 d PR C 1
C52A C 0.8847(7) 0.8524(3) 0.1108(6) 0.054(2) Uiso 0.67 1 d PD C 1
H521 H 0.8748 0.8712 0.1618 0.065 Uiso 0.67 1 d PR C 1
H522 H 0.8359 0.8691 0.0710 0.065 Uiso 0.67 1 d PR C 1
C53A C 1.0017(7) 0.8613(4) 0.0857(5) 0.056(2) Uiso 0.67 1 d PD C 1
H531 H 1.0208 0.8994 0.0938 0.067 Uiso 0.67 1 d PR C 1
H532 H 1.0496 0.8397 0.1206 0.067 Uiso 0.67 1 d PR C 1
C54A C 1.0228(9) 0.8466(4) -0.0002(6) 0.063(3) Uiso 0.67 1 d PD C 1
H541 H 1.0982 0.8529 -0.0116 0.095 Uiso 0.67 1 d PR C 1
H542 H 0.9778 0.8687 -0.0355 0.095 Uiso 0.67 1 d PR C 1
H543 H 1.0057 0.8087 -0.0087 0.095 Uiso 0.67 1 d PR C 1
C51B C 0.8420(12) 0.8273(6) 0.1503(9) 0.040(3) Uiso 0.33 1 d P C 2
H513 H 0.8248 0.8652 0.1618 0.048 Uiso 0.33 1 d PR C 2
H514 H 0.8973 0.8147 0.1888 0.048 Uiso 0.33 1 d PR C 2
C52B C 0.8773(12) 0.8214(6) 0.0690(9) 0.040(3) Uiso 0.33 1 d P C 2
H523 H 0.8208 0.8356 0.0328 0.049 Uiso 0.33 1 d PR C 2
H524 H 0.8843 0.7827 0.0579 0.049 Uiso 0.33 1 d PR C 2
C53B C 0.9832(15) 0.8484(8) 0.0516(13) 0.054(4) Uiso 0.33 1 d P C 2
H533 H 1.0410 0.8338 0.0862 0.065 Uiso 0.33 1 d PR C 2
H534 H 0.9775 0.8873 0.0626 0.065 Uiso 0.33 1 d PR C 2
C54B C 1.011(2) 0.8396(11) -0.0376(17) 0.090(8) Uiso 0.33 1 d P C 2
H544 H 1.0789 0.8576 -0.0478 0.135 Uiso 0.33 1 d PR C 2
H545 H 0.9547 0.8548 -0.0722 0.135 Uiso 0.33 1 d PR C 2
H546 H 1.0180 0.8012 -0.0485 0.135 Uiso 0.33 1 d PR C 2
C55 C 0.5926(5) 0.8200(2) 0.3528(3) 0.0514(14) Uani 1 1 d . . .
H551 H 0.6509 0.8068 0.3883 0.062 Uiso 1 1 d R . .
H552 H 0.6035 0.8590 0.3458 0.062 Uiso 1 1 d R . .
C56 C 0.4896(6) 0.8119(3) 0.3930(4) 0.071(2) Uani 1 1 d . . .
H561 H 0.4790 0.7733 0.4039 0.085 Uiso 1 1 d R . .
H562 H 0.4297 0.8243 0.3583 0.085 Uiso 1 1 d R . .
C57 C 0.4874(9) 0.8429(4) 0.4720(5) 0.109(4) Uani 1 1 d . . .
H571 H 0.5302 0.8217 0.5107 0.130 Uiso 1 1 d R . .
H572 H 0.5282 0.8762 0.4624 0.130 Uiso 1 1 d R . .
C58 C 0.3970(10) 0.8594(5) 0.5099(7) 0.152(5) Uani 1 1 d D . .
H581 H 0.4151 0.8780 0.5602 0.182 Uiso 1 1 d R . .
H582 H 0.3546 0.8841 0.4757 0.182 Uiso 1 1 d R . .
C59 C 0.3304(7) 0.8114(4) 0.5290(7) 0.111(3) Uani 1 1 d D . .
H591 H 0.3745 0.7846 0.5581 0.133 Uiso 1 1 d R . .
H592 H 0.3026 0.7952 0.4791 0.133 Uiso 1 1 d R . .
C60 C 0.2419(12) 0.8345(6) 0.5792(7) 0.199(8) Uani 1 1 d D . .
H601 H 0.1938 0.8053 0.5939 0.299 Uiso 1 1 d R . .
H602 H 0.2016 0.8616 0.5491 0.299 Uiso 1 1 d R . .
H603 H 0.2730 0.8507 0.6273 0.299 Uiso 1 1 d R . .
C61 C 0.7795(4) 0.30398(16) 0.1758(3) 0.0319(9) Uani 1 1 d . . .
H61 H 0.8381 0.2911 0.2071 0.038 Uiso 1 1 d R . .
C62 C 0.7627(3) 0.35902(16) 0.1646(3) 0.0295(9) Uani 1 1 d . . .
C63 C 0.6747(3) 0.37946(18) 0.1187(2) 0.0247(8) Uani 1 1 d . . .
C64 C 0.6082(3) 0.34209(16) 0.0793(2) 0.0258(8) Uani 1 1 d . . .
H64 H 0.5522 0.3539 0.0446 0.031 Uiso 1 1 d R . .
C65 C 0.4773(4) 0.24008(18) 0.0087(3) 0.0357(10) Uani 1 1 d . . .
H65 H 0.4509 0.2716 -0.0165 0.043 Uiso 1 1 d R . .
C66 C 0.4296(4) 0.19064(18) -0.0077(3) 0.0395(11) Uani 1 1 d . . .
H66 H 0.3704 0.1881 -0.0438 0.047 Uiso 1 1 d R . .
C67 C 0.4693(4) 0.14495(18) 0.0301(3) 0.0385(10) Uani 1 1 d . . .
H67 H 0.4354 0.1115 0.0202 0.046 Uiso 1 1 d R . .
C68 C 0.5569(4) 0.14657(18) 0.0812(3) 0.0397(11) Uani 1 1 d . . .
H68 H 0.5828 0.1148 0.1059 0.048 Uiso 1 1 d R . .
C69 C 0.7049(4) 0.20788(17) 0.1456(3) 0.0325(9) Uani 1 1 d . . .
C70 C 0.7082(4) 0.26933(17) 0.1397(3) 0.0320(9) Uani 1 1 d . . .
C71 C 0.6250(3) 0.28803(16) 0.0907(2) 0.0282(8) Uani 1 1 d . . .
C72 C 0.5628(3) 0.24225(16) 0.0602(3) 0.0296(9) Uani 1 1 d . . .
C73 C 0.6061(4) 0.19560(17) 0.0951(3) 0.0337(10) Uani 1 1 d . . .
C74 C 0.8324(3) 0.39986(17) 0.2001(3) 0.0297(9) Uani 1 1 d . . .
C75 C 0.9275(4) 0.39037(19) 0.2423(3) 0.0417(11) Uani 1 1 d . . .
H75 H 0.9532 0.3547 0.2477 0.050 Uiso 1 1 d R . .
C76 C 0.9847(4) 0.4320(2) 0.2762(3) 0.0404(11) Uani 1 1 d . . .
H76 H 1.0486 0.4261 0.3065 0.048 Uiso 1 1 d R . .
C77 C 0.9449(3) 0.48281(18) 0.2633(3) 0.0313(9) Uani 1 1 d . . .
C78 C 0.8546(3) 0.49190(17) 0.2187(2) 0.0265(8) Uani 1 1 d . . .
H78 H 0.8314 0.5276 0.2097 0.032 Uiso 1 1 d R . .
C79 C 0.8060(4) 0.18273(17) 0.1095(3) 0.0361(10) Uani 1 1 d . . .
H791 H 0.8693 0.1947 0.1410 0.043 Uiso 1 1 d R . .
H792 H 0.8012 0.1433 0.1148 0.043 Uiso 1 1 d R . .
C80 C 0.8236(4) 0.19604(18) 0.0229(3) 0.0363(10) Uani 1 1 d . . .
H801 H 0.7618 0.1829 -0.0092 0.044 Uiso 1 1 d R . .
H802 H 0.8266 0.2355 0.0170 0.044 Uiso 1 1 d R . .
C81 C 0.9249(4) 0.17246(19) -0.0084(3) 0.0396(10) Uani 1 1 d . . .
H811 H 0.9253 0.1336 0.0030 0.048 Uiso 1 1 d R . .
H812 H 0.9869 0.1886 0.0201 0.048 Uiso 1 1 d R . .
C82 C 0.9388(4) 0.1801(2) -0.0971(3) 0.0421(11) Uani 1 1 d . . .
H821 H 0.9405 0.2190 -0.1087 0.051 Uiso 1 1 d R . .
H822 H 0.8763 0.1646 -0.1260 0.051 Uiso 1 1 d R . .
C83 C 1.0404(4) 0.1544(2) -0.1267(4) 0.0548(14) Uani 1 1 d . . .
H831 H 1.0404 0.1161 -0.1119 0.066 Uiso 1 1 d R . .
H832 H 1.1028 0.1714 -0.0997 0.066 Uiso 1 1 d R . .
C84 C 1.0538(6) 0.1588(3) -0.2168(4) 0.075(2) Uani 1 1 d . . .
H841 H 1.1163 0.1379 -0.2325 0.113 Uiso 1 1 d R . .
H842 H 1.0640 0.1964 -0.2312 0.113 Uiso 1 1 d R . .
H843 H 0.9897 0.1449 -0.2443 0.113 Uiso 1 1 d R . .
C85 C 0.6926(4) 0.18872(18) 0.2321(3) 0.0401(11) Uani 1 1 d . . .
H851 H 0.7568 0.1994 0.2636 0.048 Uiso 1 1 d R . .
H852 H 0.6888 0.1491 0.2325 0.048 Uiso 1 1 d R . .
C86 C 0.5928(5) 0.2113(2) 0.2722(3) 0.0458(12) Uani 1 1 d . . .
H861 H 0.6028 0.2502 0.2814 0.055 Uiso 1 1 d R . .
H862 H 0.5301 0.2066 0.2361 0.055 Uiso 1 1 d R . .
C87 C 0.5713(5) 0.1845(2) 0.3501(3) 0.0507(13) Uani 1 1 d . D .
H871 H 0.6322 0.1911 0.3873 0.061 Uiso 1 1 d R . .
H872 H 0.5662 0.1454 0.3413 0.061 Uiso 1 1 d R . .
C88 C 0.4678(5) 0.2043(3) 0.3871(3) 0.0567(15) Uani 1 1 d D . .
H881 H 0.4734 0.2434 0.3958 0.068 Uiso 1 1 d R D .
H882 H 0.4073 0.1980 0.3494 0.068 Uiso 1 1 d R . .
C89A C 0.4598(14) 0.1890(6) 0.4696(8) 0.061(4) Uiso 0.45 1 d PD D 1
H891 H 0.3978 0.2072 0.4934 0.073 Uiso 0.45 1 calc PR D 1
H892 H 0.5253 0.2000 0.4993 0.073 Uiso 0.45 1 calc PR D 1
C90A C 0.4461(15) 0.1296(6) 0.4743(11) 0.082(5) Uiso 0.45 1 d PD D 1
H901 H 0.4426 0.1187 0.5300 0.123 Uiso 0.45 1 calc PR D 1
H902 H 0.5070 0.1119 0.4496 0.123 Uiso 0.45 1 calc PR D 1
H903 H 0.3798 0.1192 0.4463 0.123 Uiso 0.45 1 calc PR D 1
C89B C 0.4322(9) 0.1713(5) 0.4604(7) 0.049(2) Uiso 0.55 1 d P D 2
H893 H 0.4927 0.1690 0.4991 0.059 Uiso 0.55 1 calc PR D 2
H894 H 0.3729 0.1903 0.4863 0.059 Uiso 0.55 1 calc PR D 2
C90B C 0.3961(10) 0.1155(5) 0.4392(8) 0.067(3) Uiso 0.55 1 d P D 2
H904 H 0.3736 0.0969 0.4872 0.100 Uiso 0.55 1 calc PR D 2
H905 H 0.4553 0.0960 0.4154 0.100 Uiso 0.55 1 calc PR D 2
H906 H 0.3359 0.1174 0.4012 0.100 Uiso 0.55 1 calc PR D 2
C91 C 0.6542(3) 0.51206(16) -0.1094(2) 0.0267(8) Uani 1 1 d . . .
H91 H 0.5979 0.5208 -0.1459 0.032 Uiso 1 1 d R . .
C92 C 0.6312(3) 0.48886(15) -0.0360(2) 0.0237(7) Uani 1 1 d . . .
C93 C 0.7135(3) 0.47692(15) 0.0215(2) 0.0231(7) Uani 1 1 d . . .
C94 C 0.8196(3) 0.48670(15) 0.0000(2) 0.0248(8) Uani 1 1 d . . .
H94 H 0.8767 0.4783 0.0359 0.030 Uiso 1 1 d R . .
C95 C 1.0490(3) 0.51694(17) -0.0834(2) 0.0299(8) Uani 1 1 d . . .
H95 H 1.0651 0.5020 -0.0327 0.036 Uiso 1 1 d R . .
C96 C 1.1303(3) 0.53395(18) -0.1330(3) 0.0340(9) Uani 1 1 d . . .
H96 H 1.2027 0.5309 -0.1153 0.041 Uiso 1 1 d R . .
C97 C 1.1081(3) 0.55549(17) -0.2065(3) 0.0336(9) Uani 1 1 d . . .
H97 H 1.1651 0.5667 -0.2389 0.040 Uiso 1 1 d R . .
C98 C 1.0037(4) 0.56066(17) -0.2336(3) 0.0337(9) Uani 1 1 d . . .
H98 H 0.9886 0.5755 -0.2845 0.040 Uiso 1 1 d R . .
C99 C 0.8014(3) 0.54571(19) -0.2041(2) 0.0307(8) Uani 1 1 d . . .
C100 C 0.7583(3) 0.52214(16) -0.1282(2) 0.0276(8) Uani 1 1 d . . .
C101 C 0.8415(3) 0.50857(15) -0.0740(2) 0.0251(8) Uani 1 1 d . . .
C102 C 0.9433(3) 0.52243(16) -0.1109(2) 0.0268(8) Uani 1 1 d . . .
C103 C 0.9209(3) 0.54402(19) -0.1858(2) 0.0294(8) Uani 1 1 d . . .
C104 C 0.5230(3) 0.47363(15) -0.0137(2) 0.0245(7) Uani 1 1 d . . .
C105 C 0.4340(3) 0.47208(16) -0.0641(2) 0.0312(9) Uani 1 1 d . . .
H105 H 0.4395 0.4842 -0.1172 0.037 Uiso 1 1 d R . .
C106 C 0.3379(3) 0.4524(2) -0.0377(3) 0.0345(9) Uani 1 1 d . . .
H106 H 0.2764 0.4506 -0.0717 0.041 Uiso 1 1 d R . .
C107 C 0.3338(3) 0.43668(16) 0.0399(3) 0.0299(8) Uani 1 1 d . . .
C108 C 0.4219(3) 0.43828(15) 0.0891(2) 0.0262(8) Uani 1 1 d . . .
H108 H 0.4168 0.4264 0.1424 0.031 Uiso 1 1 d R . .
C109 C 0.7592(4) 0.60281(18) -0.2193(3) 0.0374(10) Uani 1 1 d . . .
H109 H 0.7854 0.6151 -0.2712 0.045 Uiso 1 1 d R . .
H110 H 0.6802 0.6016 -0.2231 0.045 Uiso 1 1 d R . .
C110 C 0.7915(4) 0.64381(18) -0.1566(3) 0.0416(11) Uani 1 1 d . . .
H111 H 0.8704 0.6474 -0.1548 0.050 Uiso 1 1 d R . .
H112 H 0.7685 0.6314 -0.1039 0.050 Uiso 1 1 d R . .
C111 C 0.7409(5) 0.6990(2) -0.1748(4) 0.0511(13) Uani 1 1 d . . .
H113 H 0.7566 0.7091 -0.2301 0.061 Uiso 1 1 d R . .
H134 H 0.6624 0.6961 -0.1704 0.061 Uiso 1 1 d R . .
C112 C 0.7800(5) 0.7416(2) -0.1208(4) 0.0575(14) Uani 1 1 d . . .
H114 H 0.8583 0.7449 -0.1262 0.069 Uiso 1 1 d R . .
H115 H 0.7661 0.7309 -0.0654 0.069 Uiso 1 1 d R . .
C113 C 0.7280(7) 0.7961(3) -0.1358(5) 0.082(2) Uani 1 1 d . . .
H116 H 0.6493 0.7918 -0.1347 0.098 Uiso 1 1 d R . .
H117 H 0.7489 0.8204 -0.0918 0.098 Uiso 1 1 d R . .
C114 C 0.7547(7) 0.8221(3) -0.2109(5) 0.088(2) Uani 1 1 d . . .
H118 H 0.7199 0.8573 -0.2146 0.132 Uiso 1 1 d R . .
H119 H 0.7301 0.7997 -0.2553 0.132 Uiso 1 1 d R . .
H120 H 0.8325 0.8267 -0.2132 0.132 Uiso 1 1 d R . .
C115 C 0.7722(4) 0.5092(2) -0.2757(3) 0.0399(11) Uani 1 1 d . . .
H121 H 0.6934 0.5077 -0.2825 0.048 Uiso 1 1 d R . .
H122 H 0.8014 0.5256 -0.3241 0.048 Uiso 1 1 d R . .
C116 C 0.8147(4) 0.4520(2) -0.2688(3) 0.0480(12) Uani 1 1 d . . .
H123 H 0.8937 0.4530 -0.2701 0.058 Uiso 1 1 d R . .
H124 H 0.7946 0.4375 -0.2166 0.058 Uiso 1 1 d R . .
C117 C 0.7751(5) 0.4146(3) -0.3318(4) 0.0584(15) Uani 1 1 d . . .
H125 H 0.7920 0.4299 -0.3842 0.070 Uiso 1 1 d R . .
H126 H 0.6963 0.4119 -0.3288 0.070 Uiso 1 1 d R . .
C118 C 0.8230(5) 0.3582(2) -0.3263(4) 0.0624(17) Uani 1 1 d . . .
H127 H 0.8117 0.3446 -0.2720 0.075 Uiso 1 1 d R . .
H128 H 0.7834 0.3344 -0.3635 0.075 Uiso 1 1 d R . .
C119 C 0.9390(6) 0.3550(3) -0.3434(5) 0.074(2) Uani 1 1 d . . .
H129 H 0.9792 0.3754 -0.3022 0.089 Uiso 1 1 d R . .
H130 H 0.9516 0.3725 -0.3950 0.089 Uiso 1 1 d R . .
C120 C 0.9825(6) 0.2988(3) -0.3471(5) 0.084(2) Uani 1 1 d . . .
H131 H 1.0597 0.3004 -0.3557 0.126 Uiso 1 1 d R . .
H132 H 0.9477 0.2790 -0.3907 0.126 Uiso 1 1 d R . .
H133 H 0.9692 0.2805 -0.2969 0.126 Uiso 1 1 d R . .

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
Ir1 0.01665(6) 0.03006(7) 0.01854(6) 0.00118(6) -0.00043(5) 0.00272(6)
Ir2 0.01829(6) 0.02546(6) 0.02024(7) 0.00106(6) -0.00036(5) 0.00199(6)
F1 0.0379(14) 0.0437(14) 0.0205(11) 0.0057(10) -0.0059(10) 0.0008(11)
F2 0.0330(14) 0.0614(18) 0.0503(17) 0.0097(13) -0.0152(12) 0.0147(12)
F3 0.0231(12) 0.0486(15) 0.0424(15) 0.0046(12) -0.0009(11) -0.0097(10)
F4 0.0226(11) 0.0476(15) 0.0425(15) -0.0080(11) -0.0051(10) -0.0053(10)
O1 0.112(4) 0.065(3) 0.091(4) 0.029(3) -0.012(3) -0.044(3)
O2 0.039(2) 0.056(2) 0.100(3) 0.042(2) 0.010(2) -0.0086(17)
N1 0.0173(13) 0.0341(18) 0.0222(15) -0.0014(17) 0.0001(12) 0.0041(15)
N2 0.0199(14) 0.0337(17) 0.0225(15) -0.0017(17) 0.0012(12) 0.0054(15)
N3 0.0180(13) 0.0240(14) 0.0183(13) -0.0002(15) 0.0030(11) 0.0049(15)
N4 0.0171(14) 0.039(2) 0.0212(15) 0.0026(15) 0.0020(11) 0.0014(14)
N5 0.0216(14) 0.0229(13) 0.0248(15) 0.0003(17) 0.0015(11) 0.0041(16)
N6 0.0218(14) 0.032(2) 0.0164(14) 0.0004(14) -0.0005(11) 0.0010(14)
C01 0.049(3) 0.033(2) 0.035(3) 0.0081(19) -0.005(2) -0.003(2)
C02 0.0217(19) 0.035(2) 0.044(3) -0.002(2) -0.0080(18) 0.0075(18)
C1 0.0189(18) 0.035(2) 0.027(2) -0.0014(16) -0.0046(15) 0.0010(15)
C2 0.0223(18) 0.0307(18) 0.0204(17) -0.0003(14) -0.0019(14) 0.0023(14)
C3 0.0166(16) 0.032(2) 0.0264(19) 0.0002(15) 0.0013(14) 0.0045(13)
C4 0.0184(17) 0.0315(19) 0.0214(18) 0.0006(15) -0.0038(14) 0.0020(14)
C5 0.0248(19) 0.041(2) 0.0244(19) 0.0004(17) -0.0025(16) 0.0009(16)
C6 0.029(2) 0.052(2) 0.0202(19) -0.0006(17) -0.0077(16) -0.0026(18)
C7 0.037(2) 0.044(3) 0.0206(18) 0.0001(17) -0.0015(16) -0.0005(18)
C8 0.031(2) 0.034(2) 0.0270(19) 0.0020(16) 0.0010(16) 0.0027(16)
C9 0.0203(18) 0.044(2) 0.0223(19) 0.0103(17) -0.0011(15) -0.0025(16)
C10 0.0185(17) 0.035(2) 0.0253(19) 0.0018(15) 0.0002(15) 0.0007(14)
C11 0.0206(18) 0.033(2) 0.0220(18) 0.0016(15) -0.0031(15) 0.0039(15)
C12 0.0236(19) 0.032(2) 0.0223(18) 0.0012(15) -0.0009(15) 0.0011(15)
C13 0.0215(18) 0.0349(19) 0.0230(19) 0.0054(16) 0.0025(15) 0.0008(15)
C14 0.0219(16) 0.033(2) 0.0189(16) 0.0006(15) -0.0045(13) 0.0018(15)
C15 0.0209(17) 0.055(2) 0.0269(18) 0.007(2) -0.0023(14) 0.002(2)
C16 0.0252(19) 0.043(3) 0.027(2) 0.0047(17) -0.0086(16) 0.0018(17)
C17 0.032(2) 0.0295(18) 0.0181(17) 0.0025(14) -0.0026(15) 0.0036(15)
C18 0.0276(18) 0.0226(16) 0.0177(16) 0.0009(13) 0.0022(14) 0.0027(13)
C19 0.043(3) 0.055(3) 0.030(2) 0.006(2) -0.003(2) -0.018(2)
C20 0.058(3) 0.046(3) 0.048(3) 0.007(2) -0.019(3) -0.008(2)
C21A 0.044(3) 0.050(3) 0.052(4) 0.000(3) -0.003(3) -0.015(3)
C22A 0.069(5) 0.045(3) 0.061(4) -0.002(3) -0.019(4) -0.006(3)
C23 0.081(5) 0.069(5) 0.131(8) -0.041(5) 0.012(5) -0.028(4)
C25 0.0215(18) 0.069(3) 0.038(2) 0.010(2) 0.0063(17) 0.014(2)
C26 0.045(3) 0.054(3) 0.039(3) -0.009(2) 0.001(2) 0.015(2)
C27 0.047(3) 0.050(3) 0.056(3) -0.005(3) 0.005(3) 0.010(2)
C28 0.041(3) 0.053(3) 0.062(4) 0.011(3) 0.002(3) 0.010(2)
C29 0.062(4) 0.070(4) 0.076(5) 0.010(3) 0.008(3) -0.003(3)
C30 0.070(4) 0.070(4) 0.093(6) 0.026(4) 0.031(4) 0.022(3)
C31 0.023(2) 0.043(2) 0.035(2) -0.0049(19) -0.0023(17) -0.0056(17)
C32 0.0162(17) 0.040(2) 0.0229(19) -0.0008(16) -0.0005(14) -0.0018(15)
C33 0.0210(19) 0.031(2) 0.0224(19) -0.0018(16) 0.0006(15) 0.0008(15)
C34 0.0208(18) 0.0305(19) 0.0264(19) -0.0021(15) -0.0045(15) -0.0006(14)
C35 0.026(2) 0.031(2) 0.032(2) 0.0008(17) -0.0009(17) -0.0004(16)
C36 0.034(2) 0.042(2) 0.031(2) 0.0032(19) -0.0032(19) 0.0019(19)
C37 0.048(3) 0.034(2) 0.034(2) 0.0057(18) 0.001(2) 0.0030(19)
C38 0.053(3) 0.033(2) 0.044(3) 0.001(2) -0.006(2) -0.007(2)
C39 0.035(2) 0.030(2) 0.049(3) 0.002(2) -0.011(2) -0.0085(18)
C40 0.024(2) 0.036(2) 0.034(2) -0.0043(18) -0.0048(17) -0.0025(17)
C41 0.0195(18) 0.039(2) 0.027(2) 0.0003(17) -0.0062(15) -0.0004(16)
C42 0.029(2) 0.031(2) 0.027(2) 0.0038(16) 0.0015(17) -0.0004(16)
C43 0.036(2) 0.034(2) 0.033(2) -0.0002(18) -0.0064(19) -0.0017(18)
C44 0.0181(18) 0.041(2) 0.027(2) 0.0001(17) 0.0025(15) 0.0005(16)
C45 0.0198(19) 0.051(3) 0.036(2) -0.003(2) -0.0043(17) 0.0013(17)
C46 0.025(2) 0.062(3) 0.038(3) 0.002(2) -0.0081(19) 0.006(2)
C47 0.022(2) 0.054(3) 0.031(2) 0.006(2) 0.0003(17) 0.0109(19)
C48 0.0224(19) 0.042(2) 0.026(2) 0.0042(17) 0.0013(16) 0.0081(17)
C49 0.036(3) 0.054(3) 0.078(4) 0.018(3) -0.015(3) -0.021(2)
C50 0.038(3) 0.096(5) 0.065(4) 0.029(4) 0.000(3) -0.013(3)
C55 0.064(4) 0.038(3) 0.050(3) -0.004(2) -0.024(3) 0.002(2)
C56 0.074(4) 0.097(5) 0.040(3) -0.012(3) -0.013(3) 0.037(4)
C57 0.183(11) 0.093(6) 0.051(4) 0.006(4) 0.030(5) 0.070(6)
C58 0.170(13) 0.186(14) 0.098(8) 0.054(9) -0.024(9) 0.019(11)
C59 0.095(7) 0.088(6) 0.149(10) 0.007(6) -0.023(7) 0.012(5)
C60 0.29(2) 0.207(15) 0.100(9) -0.025(9) -0.024(11) 0.154(15)
C61 0.032(2) 0.028(2) 0.035(2) -0.0002(17) -0.0073(18) 0.0077(17)
C62 0.028(2) 0.030(2) 0.030(2) -0.0023(16) -0.0054(17) 0.0030(16)
C63 0.0218(18) 0.029(2) 0.0229(19) 0.0030(16) 0.0015(15) 0.0027(16)
C64 0.0231(18) 0.0300(19) 0.0243(19) -0.0003(15) -0.0028(15) 0.0013(15)
C65 0.031(2) 0.038(2) 0.039(3) -0.0034(19) 0.0026(19) 0.0013(18)
C66 0.039(3) 0.036(2) 0.044(3) -0.005(2) 0.005(2) -0.0071(19)
C67 0.041(3) 0.030(2) 0.045(3) -0.0045(19) 0.014(2) -0.0069(18)
C68 0.048(3) 0.028(2) 0.044(3) 0.0009(19) 0.013(2) 0.0012(18)
C69 0.036(2) 0.028(2) 0.034(2) 0.0017(17) -0.0002(18) 0.0064(17)
C70 0.032(2) 0.030(2) 0.035(2) 0.0016(18) 0.0017(18) 0.0063(17)
C71 0.027(2) 0.031(2) 0.026(2) -0.0021(16) -0.0026(16) -0.0014(16)
C72 0.029(2) 0.028(2) 0.032(2) -0.0004(17) 0.0067(17) 0.0012(16)
C73 0.035(2) 0.031(2) 0.035(2) 0.0004(18) 0.0058(19) 0.0044(17)
C74 0.027(2) 0.033(2) 0.028(2) -0.0008(17) -0.0042(17) 0.0040(16)
C75 0.036(2) 0.037(2) 0.052(3) -0.007(2) -0.015(2) 0.0126(19)
C76 0.028(2) 0.049(3) 0.044(3) -0.004(2) -0.013(2) 0.007(2)
C77 0.0195(18) 0.045(2) 0.030(2) -0.0019(18) 0.0020(16) -0.0026(17)
C78 0.0174(17) 0.037(2) 0.0257(19) -0.0011(16) 0.0060(15) 0.0001(15)
C79 0.037(2) 0.029(2) 0.042(3) 0.0016(18) -0.002(2) 0.0081(17)
C80 0.035(2) 0.031(2) 0.044(3) 0.0018(18) 0.004(2) 0.0014(17)
C81 0.030(2) 0.040(2) 0.049(3) 0.002(2) 0.000(2) 0.0011(18)
C82 0.034(2) 0.044(3) 0.048(3) 0.003(2) 0.006(2) 0.001(2)
C83 0.039(3) 0.066(3) 0.059(4) 0.006(3) 0.015(3) 0.005(2)
C84 0.060(4) 0.094(5) 0.072(5) 0.003(4) 0.026(4) 0.012(4)
C85 0.050(3) 0.030(2) 0.040(3) 0.0070(19) 0.000(2) 0.0032(19)
C86 0.054(3) 0.045(3) 0.039(3) 0.002(2) 0.014(2) 0.008(2)
C87 0.061(4) 0.053(3) 0.039(3) 0.003(2) 0.009(2) 0.016(3)
C88 0.059(4) 0.066(4) 0.046(3) -0.003(3) 0.013(3) 0.016(3)
C91 0.0237(18) 0.0307(19) 0.0256(19) -0.0014(16) -0.0054(15) 0.0007(15)
C92 0.0249(18) 0.0259(18) 0.0203(17) -0.0035(14) 0.0012(14) 0.0021(14)
C93 0.0270(19) 0.0249(16) 0.0173(17) -0.0041(13) -0.0008(14) 0.0012(14)
C94 0.0200(17) 0.0305(19) 0.0238(19) -0.0037(15) 0.0000(14) 0.0021(14)
C95 0.028(2) 0.038(2) 0.0238(19) -0.0052(17) 0.0013(16) 0.0004(16)
C96 0.0224(18) 0.042(2) 0.038(2) -0.0068(19) 0.0036(16) -0.0042(17)
C97 0.031(2) 0.038(2) 0.033(2) -0.0087(17) 0.0109(17) -0.0080(16)
C98 0.034(2) 0.040(2) 0.028(2) 0.0013(17) 0.0052(17) -0.0068(17)
C99 0.0273(18) 0.041(2) 0.0238(17) -0.0001(18) -0.0007(14) -0.0037(18)
C100 0.030(2) 0.0326(19) 0.0201(18) -0.0005(15) 0.0014(15) -0.0006(15)
C101 0.0238(18) 0.0276(18) 0.0242(19) -0.0035(15) 0.0019(15) 0.0001(14)
C102 0.0233(19) 0.0287(18) 0.028(2) -0.0046(15) 0.0037(16) -0.0010(14)
C103 0.0290(18) 0.039(2) 0.0205(16) -0.0041(18) 0.0039(14) -0.0049(19)
C104 0.0193(17) 0.0270(18) 0.0273(19) -0.0014(14) 0.0010(14) 0.0025(13)
C105 0.029(2) 0.039(2) 0.0248(19) 0.0013(16) -0.0055(16) 0.0001(16)
C106 0.0246(18) 0.044(2) 0.035(2) 0.000(2) -0.0080(16) -0.0013(19)
C107 0.0214(18) 0.0306(19) 0.038(2) -0.0003(17) -0.0008(16) -0.0016(15)
C108 0.0235(18) 0.0265(17) 0.029(2) 0.0030(15) 0.0014(15) 0.0001(14)
C109 0.036(2) 0.043(2) 0.033(2) 0.0121(19) 0.0022(19) -0.0001(19)
C110 0.036(2) 0.041(2) 0.048(3) 0.005(2) 0.002(2) 0.0011(19)
C111 0.050(3) 0.044(3) 0.059(3) 0.005(2) 0.002(3) 0.000(2)
C112 0.059(4) 0.047(3) 0.067(4) -0.001(3) 0.007(3) 0.001(3)
C113 0.091(6) 0.047(3) 0.109(6) -0.004(4) 0.029(5) 0.005(3)
C114 0.109(7) 0.064(4) 0.091(6) 0.005(4) 0.034(5) 0.018(4)
C115 0.037(2) 0.064(3) 0.019(2) -0.004(2) 0.0010(18) -0.009(2)
C116 0.052(3) 0.059(3) 0.033(2) -0.007(2) 0.002(2) -0.013(3)
C117 0.044(3) 0.077(4) 0.054(3) -0.022(3) -0.008(3) -0.004(3)
C118 0.066(4) 0.064(4) 0.058(4) -0.022(3) 0.012(3) -0.019(3)
C119 0.071(4) 0.055(4) 0.097(6) -0.011(4) 0.011(4) -0.016(3)
C120 0.084(5) 0.061(4) 0.107(6) -0.024(4) -0.015(5) -0.001(4)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C33 1.988(5) . ?
Ir1 C3 2.001(4) . ?
Ir1 N3 2.028(3) . ?
Ir1 N4 2.033(3) . ?
Ir1 N2 2.192(3) . ?
Ir1 N1 2.253(4) . ?
Ir2 C63 1.985(4) . ?
Ir2 C93 2.000(4) . ?
Ir2 N5 2.032(3) . ?
Ir2 N6 2.040(3) . ?
Ir2 N2 2.226(4) . ?
Ir2 N1 2.230(3) . ?
F1 C17 1.353(4) . ?
F2 C47 1.362(5) . ?
F3 C107 1.350(5) . ?
F4 C77 1.358(5) . ?
O1 C01 1.181(6) . ?
O2 C02 1.196(6) . ?
N1 C01 1.143(6) . ?
N2 C02 1.145(6) . ?
N3 C18 1.352(5) . ?
N3 C14 1.361(5) . ?
N4 C48 1.354(6) . ?
N4 C44 1.376(6) . ?
N5 C108 1.355(5) . ?
N5 C104 1.363(5) . ?
N6 C78 1.340(5) . ?
N6 C74 1.364(6) . ?
C1 C10 1.370(6) . ?
C1 C2 1.392(6) . ?
C2 C3 1.422(5) . ?
C2 C14 1.460(5) . ?
C3 C4 1.407(5) . ?
C4 C11 1.384(6) . ?
C5 C6 1.380(6) . ?
C5 C12 1.394(5) . ?
C6 C7 1.393(6) . ?
C7 C8 1.393(6) . ?
C8 C13 1.366(5) . ?
C9 C10 1.519(6) . ?
C9 C13 1.530(5) . ?
C9 C19 1.536(6) . ?
C9 C25 1.572(6) . ?
C10 C11 1.400(5) . ?
C11 C12 1.475(5) . ?
C12 C13 1.397(5) . ?
C14 C15 1.401(5) . ?
C15 C16 1.365(5) . ?
C16 C17 1.379(6) . ?
C17 C18 1.362(5) . ?
C19 C20 1.487(8) . ?
C20 C21B 1.480(16) . ?
C20 C21A 1.542(7) . ?
C21A C22A 1.490(9) . ?
C22A C23 1.503(8) . ?
C21B C22B 1.459(17) . ?
C22B C23 1.474(16) . ?
C23 C24A 1.400(12) . ?
C23 C24B 1.416(11) . ?
C25 C26 1.522(7) . ?
C26 C27 1.528(7) . ?
C27 C28 1.513(8) . ?
C28 C29 1.539(8) . ?
C29 C30 1.496(10) . ?
C31 C40 1.383(6) . ?
C31 C32 1.394(6) . ?
C32 C33 1.431(5) . ?
C32 C44 1.455(6) . ?
C33 C34 1.409(6) . ?
C34 C41 1.388(6) . ?
C35 C36 1.386(6) . ?
C35 C42 1.388(6) . ?
C36 C37 1.373(7) . ?
C37 C38 1.383(7) . ?
C38 C43 1.377(6) . ?
C39 C40 1.528(6) . ?
C39 C43 1.532(6) . ?
C39 C55 1.530(8) . ?
C39 C49 1.568(7) . ?
C40 C41 1.399(6) . ?
C41 C42 1.463(6) . ?
C42 C43 1.396(6) . ?
C44 C45 1.399(6) . ?
C45 C46 1.375(7) . ?
C46 C47 1.356(7) . ?
C47 C48 1.368(6) . ?
C49 C50 1.505(9) . ?
C50 C51A 1.548(8) . ?
C50 C51B 1.604(16) . ?
C51A C52A 1.498(9) . ?
C52A C53A 1.547(10) . ?
C53A C54A 1.524(11) . ?
C51B C52B 1.46(2) . ?
C52B C53B 1.52(2) . ?
C53B C54B 1.57(3) . ?
C55 C56 1.482(10) . ?
C56 C57 1.542(9) . ?
C57 C58 1.374(14) . ?
C58 C59 1.499(10) . ?
C59 C60 1.521(10) . ?
C61 C70 1.375(6) . ?
C61 C62 1.402(6) . ?
C62 C63 1.426(5) . ?
C62 C74 1.462(6) . ?
C63 C64 1.408(6) . ?
C64 C71 1.379(6) . ?
C65 C72 1.365(6) . ?
C65 C66 1.396(6) . ?
C66 C67 1.394(7) . ?
C67 C68 1.379(7) . ?
C68 C73 1.388(6) . ?
C69 C73 1.517(7) . ?
C69 C70 1.538(6) . ?
C69 C85 1.547(6) . ?
C69 C79 1.549(6) . ?
C70 C71 1.395(6) . ?
C71 C72 1.470(6) . ?
C72 C73 1.409(6) . ?
C74 C75 1.393(6) . ?
C75 C76 1.381(7) . ?
C76 C77 1.378(6) . ?
C77 C78 1.362(6) . ?
C79 C80 1.520(7) . ?
C80 C81 1.502(6) . ?
C81 C82 1.523(7) . ?
C82 C83 1.518(7) . ?
C83 C84 1.537(9) . ?
C85 C86 1.539(7) . ?
C86 C87 1.506(7) . ?
C87 C88 1.531(8) . ?
C88 C89A 1.448(13) . ?
C88 C89B 1.559(13) . ?
C89A C90A 1.497(15) . ?
C89B C90B 1.504(17) . ?
C91 C100 1.370(6) . ?
C91 C92 1.403(6) . ?
C92 C93 1.431(5) . ?
C92 C104 1.463(5) . ?
C93 C94 1.404(5) . ?
C94 C101 1.396(6) . ?
C95 C96 1.398(6) . ?
C95 C102 1.399(6) . ?
C96 C97 1.373(6) . ?
C97 C98 1.381(6) . ?
C98 C103 1.390(6) . ?
C99 C100 1.519(5) . ?
C99 C103 1.520(5) . ?
C99 C109 1.540(6) . ?
C99 C115 1.551(6) . ?
C100 C101 1.412(6) . ?
C101 C102 1.470(6) . ?
C102 C103 1.396(6) . ?
C104 C105 1.386(5) . ?
C105 C106 1.382(6) . ?
C106 C107 1.369(6) . ?
C107 C108 1.365(6) . ?
C109 C110 1.521(7) . ?
C110 C111 1.543(7) . ?
C111 C112 1.478(8) . ?
C112 C113 1.527(9) . ?
C113 C114 1.468(11) . ?
C115 C116 1.525(8) . ?
C116 C117 1.493(7) . ?
C117 C118 1.532(9) . ?
C118 C119 1.487(9) . ?
C119 C120 1.507(9) . ?

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
C33 Ir1 C3 97.80(16) . . ?
C33 Ir1 N3 91.73(17) . . ?
C3 Ir1 N3 81.12(14) . . ?
C33 Ir1 N4 81.23(17) . . ?
C3 Ir1 N4 94.39(14) . . ?
N3 Ir1 N4 171.10(17) . . ?
C33 Ir1 N2 90.96(16) . . ?
C3 Ir1 N2 169.24(14) . . ?
N3 Ir1 N2 92.43(11) . . ?
N4 Ir1 N2 93.11(12) . . ?
C33 Ir1 N1 168.64(14) . . ?
C3 Ir1 N1 92.60(13) . . ?
N3 Ir1 N1 94.37(15) . . ?
N4 Ir1 N1 93.50(14) . . ?
N2 Ir1 N1 79.23(13) . . ?
C63 Ir2 C93 96.77(16) . . ?
C63 Ir2 N5 92.54(17) . . ?
C93 Ir2 N5 81.13(14) . . ?
C63 Ir2 N6 81.15(16) . . ?
C93 Ir2 N6 97.61(14) . . ?
N5 Ir2 N6 173.4(2) . . ?
C63 Ir2 N2 171.36(14) . . ?
C93 Ir2 N2 90.25(13) . . ?
N5 Ir2 N2 93.54(15) . . ?
N6 Ir2 N2 92.95(14) . . ?
C63 Ir2 N1 94.55(16) . . ?
C93 Ir2 N1 167.36(14) . . ?
N5 Ir2 N1 92.77(11) . . ?
N6 Ir2 N1 89.68(12) . . ?
N2 Ir2 N1 79.02(13) . . ?
C01 N1 Ir2 128.9(4) . . ?
C01 N1 Ir1 129.4(4) . . ?
Ir2 N1 Ir1 99.62(15) . . ?
C02 N2 Ir1 133.3(4) . . ?
C02 N2 Ir2 124.5(3) . . ?
Ir1 N2 Ir2 101.65(16) . . ?
C18 N3 C14 118.4(3) . . ?
C18 N3 Ir1 125.6(3) . . ?
C14 N3 Ir1 115.7(2) . . ?
C48 N4 C44 119.7(4) . . ?
C48 N4 Ir1 125.2(3) . . ?
C44 N4 Ir1 115.0(3) . . ?
C108 N5 C104 119.0(3) . . ?
C108 N5 Ir2 125.1(3) . . ?
C104 N5 Ir2 115.9(2) . . ?
C78 N6 C74 119.4(3) . . ?
C78 N6 Ir2 125.2(3) . . ?
C74 N6 Ir2 115.2(3) . . ?
N1 C01 O1 177.5(7) . . ?
N2 C02 O2 178.9(6) . . ?
C10 C1 C2 119.6(4) . . ?
C1 C2 C3 121.8(3) . . ?
C1 C2 C14 123.3(3) . . ?
C3 C2 C14 114.9(3) . . ?
C4 C3 C2 117.2(4) . . ?
C4 C3 Ir1 128.7(3) . . ?
C2 C3 Ir1 113.7(3) . . ?
C11 C4 C3 120.2(3) . . ?
C6 C5 C12 118.5(4) . . ?
C5 C6 C7 121.1(4) . . ?
C8 C7 C6 120.0(4) . . ?
C13 C8 C7 119.0(4) . . ?
C10 C9 C13 101.3(3) . . ?
C10 C9 C19 112.3(4) . . ?
C13 C9 C19 113.6(3) . . ?
C10 C9 C25 109.7(3) . . ?
C13 C9 C25 109.8(3) . . ?
C19 C9 C25 109.8(4) . . ?
C1 C10 C11 119.8(4) . . ?
C1 C10 C9 128.6(4) . . ?
C11 C10 C9 111.5(3) . . ?
C4 C11 C10 121.3(4) . . ?
C4 C11 C12 131.0(4) . . ?
C10 C11 C12 107.7(4) . . ?
C5 C12 C13 120.0(4) . . ?
C5 C12 C11 130.8(4) . . ?
C13 C12 C11 109.1(3) . . ?
C8 C13 C12 121.2(4) . . ?
C8 C13 C9 128.4(4) . . ?
C12 C13 C9 110.4(3) . . ?
N3 C14 C15 120.4(3) . . ?
N3 C14 C2 114.2(3) . . ?
C15 C14 C2 125.3(3) . . ?
C16 C15 C14 120.9(4) . . ?
C15 C16 C17 117.2(4) . . ?
F1 C17 C18 119.3(4) . . ?
F1 C17 C16 119.2(3) . . ?
C18 C17 C16 121.4(4) . . ?
N3 C18 C17 121.7(4) . . ?
C20 C19 C9 116.7(4) . . ?
C19 C20 C21B 150.8(16) . . ?
C19 C20 C21A 111.7(5) . . ?
C22A C21A C20 113.6(5) . . ?
C21A C22A C23 112.8(6) . . ?
C22B C21B C20 119(2) . . ?
C21B C22B C23 121(2) . . ?
C24B C23 C22B 96.3(17) . . ?
C24A C23 C22A 118.1(10) . . ?
C26 C25 C9 115.2(4) . . ?
C25 C26 C27 113.9(4) . . ?
C28 C27 C26 113.8(5) . . ?
C27 C28 C29 114.1(5) . . ?
C30 C29 C28 114.0(6) . . ?
C40 C31 C32 119.0(4) . . ?
C31 C32 C33 122.3(4) . . ?
C31 C32 C44 123.5(4) . . ?
C33 C32 C44 114.2(4) . . ?
C34 C33 C32 116.7(4) . . ?
C34 C33 Ir1 128.5(3) . . ?
C32 C33 Ir1 114.3(3) . . ?
C41 C34 C33 120.8(4) . . ?
C36 C35 C42 118.8(4) . . ?
C37 C36 C35 119.8(4) . . ?
C36 C37 C38 121.5(4) . . ?
C43 C38 C37 119.4(4) . . ?
C40 C39 C43 100.7(3) . . ?
C40 C39 C55 111.5(4) . . ?
C43 C39 C55 111.3(4) . . ?
C40 C39 C49 111.7(4) . . ?
C43 C39 C49 112.7(4) . . ?
C55 C39 C49 108.8(4) . . ?
C31 C40 C41 120.2(4) . . ?
C31 C40 C39 129.1(4) . . ?
C41 C40 C39 110.6(4) . . ?
C34 C41 C40 121.0(4) . . ?
C34 C41 C42 129.9(4) . . ?
C40 C41 C42 109.1(4) . . ?
C35 C42 C43 121.2(4) . . ?
C35 C42 C41 130.7(4) . . ?
C43 C42 C41 108.1(4) . . ?
C38 C43 C42 119.2(4) . . ?
C38 C43 C39 129.5(4) . . ?
C42 C43 C39 111.3(4) . . ?
N4 C44 C45 119.3(4) . . ?
N4 C44 C32 114.6(3) . . ?
C45 C44 C32 126.0(4) . . ?
C46 C45 C44 120.5(5) . . ?
C47 C46 C45 118.0(4) . . ?
C46 C47 F2 120.2(4) . . ?
C46 C47 C48 122.2(4) . . ?
F2 C47 C48 117.5(4) . . ?
N4 C48 C47 120.1(4) . . ?
C50 C49 C39 117.5(5) . . ?
C49 C50 C51A 120.2(6) . . ?
C49 C50 C51B 91.6(7) . . ?
C52A C51A C50 112.2(7) . . ?
C51A C52A C53A 115.8(7) . . ?
C54A C53A C52A 114.2(8) . . ?
C52B C51B C50 104.0(11) . . ?
C51B C52B C53B 114.8(14) . . ?
C52B C53B C54B 109.5(17) . . ?
C56 C55 C39 116.3(5) . . ?
C55 C56 C57 111.0(7) . . ?
C58 C57 C56 125.6(11) . . ?
C57 C58 C59 109.1(12) . . ?
C58 C59 C60 103.4(11) . . ?
C70 C61 C62 117.6(4) . . ?
C61 C62 C63 122.4(4) . . ?
C61 C62 C74 122.8(4) . . ?
C63 C62 C74 114.8(4) . . ?
C64 C63 C62 117.4(4) . . ?
C64 C63 Ir2 128.3(3) . . ?
C62 C63 Ir2 114.0(3) . . ?
C71 C64 C63 119.7(4) . . ?
C72 C65 C66 119.1(4) . . ?
C67 C66 C65 119.1(5) . . ?
C68 C67 C66 122.2(4) . . ?
C67 C68 C73 118.4(4) . . ?
C73 C69 C70 100.8(3) . . ?
C73 C69 C85 111.8(4) . . ?
C70 C69 C85 111.9(4) . . ?
C73 C69 C79 111.1(4) . . ?
C70 C69 C79 110.8(4) . . ?
C85 C69 C79 110.1(4) . . ?
C61 C70 C71 121.3(4) . . ?
C61 C70 C69 128.1(4) . . ?
C71 C70 C69 110.6(4) . . ?
C64 C71 C70 121.3(4) . . ?
C64 C71 C72 129.4(4) . . ?
C70 C71 C72 109.3(4) . . ?
C65 C72 C73 121.5(4) . . ?
C65 C72 C71 131.0(4) . . ?
C73 C72 C71 107.5(4) . . ?
C68 C73 C72 119.5(4) . . ?
C68 C73 C69 128.8(4) . . ?
C72 C73 C69 111.7(4) . . ?
N6 C74 C75 120.0(4) . . ?
N6 C74 C62 114.1(3) . . ?
C75 C74 C62 125.9(4) . . ?
C76 C75 C74 120.9(4) . . ?
C77 C76 C75 116.4(4) . . ?
F4 C77 C78 118.1(4) . . ?
F4 C77 C76 119.7(4) . . ?
C78 C77 C76 122.3(4) . . ?
N6 C78 C77 120.9(4) . . ?
C80 C79 C69 115.2(4) . . ?
C81 C80 C79 113.1(4) . . ?
C80 C81 C82 114.3(4) . . ?
C83 C82 C81 112.6(4) . . ?
C82 C83 C84 113.8(5) . . ?
C86 C85 C69 113.5(4) . . ?
C87 C86 C85 112.5(4) . . ?
C86 C87 C88 112.4(5) . . ?
C89A C88 C87 112.5(8) . . ?
C87 C88 C89B 114.2(6) . . ?
C88 C89A C90A 108.8(12) . . ?
C90B C89B C88 113.0(9) . . ?
C100 C91 C92 119.6(4) . . ?
C91 C92 C93 121.8(4) . . ?
C91 C92 C104 122.8(3) . . ?
C93 C92 C104 115.4(3) . . ?
C94 C93 C92 117.3(3) . . ?
C94 C93 Ir2 129.4(3) . . ?
C92 C93 Ir2 112.7(3) . . ?
C101 C94 C93 120.3(4) . . ?
C96 C95 C102 117.8(4) . . ?
C97 C96 C95 121.6(4) . . ?
C96 C97 C98 120.5(4) . . ?
C97 C98 C103 119.4(4) . . ?
C100 C99 C103 100.6(3) . . ?
C100 C99 C109 111.8(3) . . ?
C103 C99 C109 113.1(4) . . ?
C100 C99 C115 110.2(4) . . ?
C103 C99 C115 110.9(4) . . ?
C109 C99 C115 110.0(4) . . ?
C91 C100 C101 119.8(4) . . ?
C91 C100 C99 128.5(4) . . ?
C101 C100 C99 111.6(3) . . ?
C94 C101 C100 121.1(4) . . ?
C94 C101 C102 131.3(4) . . ?
C100 C101 C102 107.6(3) . . ?
C103 C102 C95 120.5(4) . . ?
C103 C102 C101 108.4(3) . . ?
C95 C102 C101 131.1(4) . . ?
C98 C103 C102 120.2(4) . . ?
C98 C103 C99 128.0(4) . . ?
C102 C103 C99 111.8(3) . . ?
N5 C104 C105 120.6(4) . . ?
N5 C104 C92 113.4(3) . . ?
C105 C104 C92 125.8(4) . . ?
C106 C105 C104 120.4(4) . . ?
C107 C106 C105 117.4(4) . . ?
F3 C107 C108 118.4(4) . . ?
F3 C107 C106 119.8(4) . . ?
C108 C107 C106 121.8(4) . . ?
N5 C108 C107 120.8(4) . . ?
C110 C109 C99 115.0(4) . . ?
C109 C110 C111 111.1(4) . . ?
C112 C111 C110 113.0(5) . . ?
C111 C112 C113 113.9(6) . . ?
C114 C113 C112 115.7(6) . . ?
C116 C115 C99 114.5(4) . . ?
C117 C116 C115 114.9(5) . . ?
C116 C117 C118 114.1(5) . . ?
C119 C118 C117 114.9(5) . . ?
C118 C119 C120 114.4(6) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.281
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.108

_iucr_refine_instructions_details 
;
TITL 08srv097 iN P2(1)
CELL 0.71073 12.5082 24.970 16.8684 90.00 91.23 90.00
ZERR 2.00000 0.0007 0.0013 0.0010 0.00 0.03 0.00
LATT -1
SYMM -X,0.5+Y,-Z
SFAC C H N O F IR
UNIT 244 280 12 4 8 4
OMIT -3 60
OMIT -13 2 16
OMIT -13 1 16
OMIT -13 3 16
L.S. 6
PLAN 10
TEMP -153
BOND
SADI C50 C51A C51A C52A C52A C53A C53A C54A
SADI 0.006 C58 C59 C59 C60
DFIX 1.53 C88 C89A C89A C90A
SADI C20 C21B C21B C22B C22B C23
SADI C23 C22B c23 c24B C23 C22a C23 C24a
FMAP 2
ACTA
WGHT 0.026000
FVAR 0.20157
IR1 6 0.54327 0.54192 0.26334 11.00000 0.01665 0.03006 =
0.01854 0.00118 -0.00043 0.00272
IR2 6 0.65552 0.45813 0.12757 11.00000 0.01829 0.02546 =
0.02024 0.00106 -0.00036 0.00199
F1 5 0.29234 0.57676 0.00701 11.00000 0.03785 0.04366 =
0.02054 0.00570 -0.00585 0.00082
F2 5 0.85640 0.47465 0.46049 11.00000 0.03299 0.06143 =
0.05033 0.00975 -0.01524 0.01468
F3 5 0.24043 0.41966 0.06976 11.00000 0.02311 0.04863 =
0.04242 0.00463 -0.00091 -0.00968
F4 5 0.99483 0.52559 0.29732 11.00000 0.02264 0.04761 =
0.04248 -0.00796 -0.00511 -0.00533
O1 4 0.49367 0.37917 0.30006 11.00000 0.11198 0.06518 =
0.09100 0.02931 -0.01158 -0.04351
O2 4 0.73314 0.61288 0.09232 11.00000 0.03908 0.05620 =
0.10005 0.04212 0.00952 -0.00855
N1 3 0.57062 0.45390 0.24233 11.00000 0.01732 0.03406 =
0.02221 -0.00136 0.00007 0.00405
N2 3 0.64045 0.54469 0.15680 11.00000 0.01988 0.03372 =
0.02245 -0.00166 0.00118 0.00536
N3 3 0.40460 0.54438 0.19889 11.00000 0.01805 0.02402 =
0.01831 -0.00016 0.00301 0.00488
N4 3 0.67267 0.54907 0.33760 11.00000 0.01706 0.03878 =
0.02121 0.00261 0.00201 0.00144
N5 3 0.51668 0.45661 0.06282 11.00000 0.02157 0.02295 =
0.02478 0.00026 0.00148 0.00409
N6 3 0.79830 0.45109 0.18744 11.00000 0.02177 0.03186 =
0.01644 0.00042 -0.00051 0.00102
C01 1 0.53185 0.41776 0.27173 11.00000 0.04933 0.03288 =
0.03505 0.00814 -0.00476 -0.00300
C02 1 0.68554 0.57834 0.12570 11.00000 0.02170 0.03502 =
0.04427 -0.00242 -0.00798 0.00751
C1 1 0.25098 0.51093 0.37553 11.00000 0.01891 0.03469 =
0.02743 -0.00139 -0.00464 0.00103
AFIX 3
H1 2 0.17873 0.51027 0.35700 11.00000 -1.20000
AFIX 0
C2 1 0.33252 0.52370 0.32396 11.00000 0.02225 0.03066 =
0.02040 -0.00032 -0.00190 0.00228
C3 1 0.44090 0.52780 0.35045 11.00000 0.01655 0.03244 =
0.02639 0.00018 0.00127 0.00450
C4 1 0.46343 0.51620 0.43073 11.00000 0.01844 0.03149 =
0.02138 0.00058 -0.00378 0.00200
AFIX 3
H4 2 0.53508 0.51787 0.45043 11.00000 -1.20000
AFIX 0
C5 1 0.46749 0.48766 0.62150 11.00000 0.02485 0.04066 =
0.02442 0.00036 -0.00252 0.00094
AFIX 3
H5 2 0.53897 0.49372 0.60580 11.00000 -1.20000
AFIX 0
C6 1 0.44498 0.47637 0.69944 11.00000 0.02870 0.05244 =
0.02024 -0.00061 -0.00773 -0.00256
AFIX 3
H6 2 0.50156 0.47521 0.73790 11.00000 -1.20000
AFIX 0
C7 1 0.34073 0.46624 0.72271 11.00000 0.03652 0.04430 =
0.02058 0.00012 -0.00153 -0.00055
AFIX 3
H7 2 0.32678 0.45815 0.77655 11.00000 -1.20000
AFIX 0
C8 1 0.25683 0.46805 0.66711 11.00000 0.03111 0.03425 =
0.02702 0.00197 0.00097 0.00272
AFIX 3
H8 2 0.18552 0.46113 0.68246 11.00000 -1.20000
AFIX 0
C9 1 0.20006 0.48628 0.51991 11.00000 0.02029 0.04420 =
0.02232 0.01028 -0.00114 -0.00254
C10 1 0.27539 0.49981 0.45339 11.00000 0.01852 0.03540 =
0.02526 0.00180 0.00023 0.00068
C11 1 0.38159 0.50269 0.48091 11.00000 0.02064 0.03302 =
0.02201 0.00159 -0.00307 0.00390
C12 1 0.38292 0.49031 0.56642 11.00000 0.02360 0.03249 =
0.02231 0.00116 -0.00087 0.00109
C13 1 0.27857 0.48008 0.59012 11.00000 0.02149 0.03485 =
0.02301 0.00543 0.00253 0.00077
C14 1 0.31395 0.53539 0.24001 11.00000 0.02193 0.03266 =
0.01886 0.00064 -0.00445 0.00185
C15 1 0.21337 0.53999 0.20244 11.00000 0.02085 0.05545 =
0.02686 0.00666 -0.00225 0.00248
AFIX 3
H15 2 0.15070 0.53407 0.23204 11.00000 -1.20000
AFIX 0
C16 1 0.20419 0.55338 0.12411 11.00000 0.02519 0.04253 =
0.02708 0.00469 -0.00856 0.00176
AFIX 3
H16 2 0.13637 0.55551 0.09785 11.00000 -1.20000
AFIX 0
C17 1 0.29756 0.56310 0.08460 11.00000 0.03203 0.02949 =
0.01812 0.00252 -0.00265 0.00361
C18 1 0.39486 0.55903 0.12193 11.00000 0.02755 0.02259 =
0.01765 0.00092 0.00220 0.00269
AFIX 3
H18 2 0.45763 0.56660 0.09325 11.00000 -1.20000
AFIX 0
C19 1 0.13400 0.43563 0.50231 11.00000 0.04283 0.05503 =
0.02982 0.00632 -0.00301 -0.01813
AFIX 3
H191 2 0.08854 0.42852 0.54848 11.00000 -1.20000
H192 2 0.08564 0.44305 0.45640 11.00000 -1.20000
AFIX 0
C20 1 0.19476 0.38601 0.48468 11.00000 0.05771 0.04582 =
0.04769 0.00702 -0.01934 -0.00844
AFIX 3
H201 2 0.23602 0.37512 0.53276 11.00000 -1.20000
H202 2 0.24622 0.39347 0.44229 11.00000 -1.20000
AFIX 0
PART 1
C21A 1 0.11997 0.33983 0.45887 10.85000 0.04363 0.05041 =
0.05174 0.00029 -0.00299 -0.01470
AFIX 3
H211 2 0.06394 0.33531 0.49889 10.85000 -1.20000
H212 2 0.08395 0.34982 0.40817 10.85000 -1.20000
AFIX 0
C22A 1 0.17648 0.28794 0.44766 10.85000 0.06859 0.04510 =
0.06050 -0.00167 -0.01883 -0.00578
AFIX 3
H221 2 0.20969 0.27751 0.49918 10.85000 -1.20000
H222 2 0.23508 0.29330 0.40993 10.85000 -1.20000
AFIX 0
PART 2
C21B 1 0.19881 0.32749 0.47095 10.15000 0.05237
AFIX 3
H213 2 0.26932 0.31887 0.44865 10.15000 -1.20000
H214 2 0.19132 0.30817 0.52178 10.15000 -1.20000
AFIX 0
C22B 1 0.11971 0.30264 0.41784 10.15000 0.08157
AFIX 3
H223 2 0.05211 0.32021 0.43279 10.15000 -1.20000
H224 2 0.13735 0.31357 0.36324 10.15000 -1.20000
AFIX 0
PART 0
C23 1 0.10348 0.24416 0.41809 11.00000 0.08056 0.06919 =
0.13065 -0.04088 0.01236 -0.02837
PART 1
C24A 1 0.14762 0.19350 0.40495 10.40000 0.06798
AFIX 3
H241 2 0.09147 0.16902 0.38590 10.40000 -1.50000
H242 2 0.17903 0.17975 0.45463 10.40000 -1.50000
H243 2 0.20324 0.19625 0.36512 10.40000 -1.50000
AFIX 0
PART 2
C24B 1 0.04234 0.24188 0.34657 10.60000 0.07166
AFIX 3
H244 2 0.02323 0.20459 0.33497 10.60000 -1.50000
H245 2 0.08441 0.25634 0.30314 10.60000 -1.50000
H246 2 -0.02294 0.26314 0.35208 10.60000 -1.50000
AFIX 0
PART 0
C25 1 0.12326 0.53493 0.53478 11.00000 0.02146 0.06935 =
0.03759 0.01034 0.00633 0.01354
AFIX 3
H251 2 0.08030 0.54155 0.48579 11.00000 -1.20000
H252 2 0.07319 0.52452 0.57675 11.00000 -1.20000
AFIX 0
C26 1 0.17851 0.58680 0.55956 11.00000 0.04512 0.05385 =
0.03931 -0.00893 0.00066 0.01458
AFIX 3
H261 2 0.18997 0.58657 0.61781 11.00000 -1.20000
H262 2 0.24968 0.58823 0.53506 11.00000 -1.20000
AFIX 0
C27 1 0.11641 0.63727 0.53613 11.00000 0.04694 0.04992 =
0.05616 -0.00461 0.00506 0.00993
AFIX 3
H271 2 0.14697 0.66798 0.56601 11.00000 -1.20000
H272 2 0.04117 0.63302 0.55208 11.00000 -1.20000
AFIX 0
C28 1 0.11846 0.64968 0.44840 11.00000 0.04142 0.05304 =
0.06243 0.01129 0.00189 0.00989
AFIX 3
H281 2 0.06408 0.67748 0.43633 11.00000 -1.20000
H282 2 0.09829 0.61710 0.41816 11.00000 -1.20000
AFIX 0
C29 1 0.22709 0.67013 0.41977 11.00000 0.06170 0.06975 =
0.07587 0.00982 0.00802 -0.00339
AFIX 3
H291 2 0.24749 0.70274 0.44986 11.00000 -1.20000
H292 2 0.28160 0.64232 0.43145 11.00000 -1.20000
AFIX 0
C30 1 0.22903 0.68201 0.33289 11.00000 0.06996 0.07024 =
0.09330 0.02630 0.03092 0.02209
AFIX 7
H301 2 0.29828 0.69757 0.31946 11.00000 -1.50000
H302 2 0.17193 0.70760 0.31972 11.00000 -1.50000
H303 2 0.21757 0.64894 0.30254 11.00000 -1.50000
AFIX 0
C31 1 0.66224 0.69629 0.31801 11.00000 0.02313 0.04279 =
0.03475 -0.00491 -0.00230 -0.00558
AFIX 3
H31 2 0.72354 0.70881 0.34660 11.00000 -1.20000
AFIX 0
C32 1 0.63902 0.64174 0.31441 11.00000 0.01623 0.04033 =
0.02292 -0.00085 -0.00054 -0.00180
C33 1 0.54729 0.62127 0.27223 11.00000 0.02103 0.03135 =
0.02237 -0.00181 0.00056 0.00076
C34 1 0.47980 0.65920 0.23483 11.00000 0.02076 0.03048 =
0.02637 -0.00213 -0.00449 -0.00057
AFIX 3
H34 2 0.41672 0.64751 0.20763 11.00000 -1.20000
AFIX 0
C35 1 0.35760 0.76067 0.15219 11.00000 0.02558 0.03138 =
0.03152 0.00085 -0.00089 -0.00039
AFIX 3
H35 2 0.31907 0.72880 0.14021 11.00000 -1.20000
AFIX 0
C36 1 0.32398 0.80967 0.12217 11.00000 0.03373 0.04152 =
0.03072 0.00318 -0.00318 0.00192
AFIX 3
H36 2 0.26117 0.81172 0.08963 11.00000 -1.20000
AFIX 0
C37 1 0.38221 0.85505 0.13896 11.00000 0.04766 0.03353 =
0.03432 0.00570 0.00134 0.00304
AFIX 3
H37 2 0.35825 0.88850 0.11844 11.00000 -1.20000
AFIX 0
C38 1 0.47372 0.85336 0.18642 11.00000 0.05300 0.03314 =
0.04420 0.00062 -0.00598 -0.00683
AFIX 3
H38 2 0.51315 0.88515 0.19716 11.00000 -1.20000
AFIX 0
C39 1 0.60393 0.79283 0.27212 11.00000 0.03517 0.02970 =
0.04881 0.00167 -0.01129 -0.00845
C40 1 0.59496 0.73197 0.27889 11.00000 0.02426 0.03561 =
0.03360 -0.00426 -0.00481 -0.00248
C41 1 0.50419 0.71340 0.23750 11.00000 0.01950 0.03858 =
0.02696 0.00030 -0.00622 -0.00039
C42 1 0.44928 0.75881 0.19994 11.00000 0.02886 0.03114 =
0.02706 0.00377 0.00147 -0.00043
C43 1 0.50795 0.80507 0.21718 11.00000 0.03574 0.03419 =
0.03313 -0.00017 -0.00645 -0.00173
C44 1 0.70494 0.60082 0.35259 11.00000 0.01811 0.04086 =
0.02728 0.00005 0.00248 0.00053
C45 1 0.79262 0.60996 0.40366 11.00000 0.01978 0.05137 =
0.03595 -0.00257 -0.00431 0.00131
AFIX 3
H45 2 0.81690 0.64552 0.41277 11.00000 -1.20000
AFIX 0
C46 1 0.84350 0.56790 0.44117 11.00000 0.02460 0.06156 =
0.03776 0.00159 -0.00809 0.00553
AFIX 3
H46 2 0.90166 0.57387 0.47723 11.00000 -1.20000
AFIX 0
C47 1 0.80823 0.51763 0.42514 11.00000 0.02245 0.05393 =
0.03118 0.00564 0.00030 0.01089
C48 1 0.72415 0.50784 0.37396 11.00000 0.02240 0.04234 =
0.02588 0.00417 0.00130 0.00815
AFIX 3
H48 2 0.70187 0.47211 0.36349 11.00000 -1.20000
AFIX 0
C49 1 0.71292 0.81022 0.23586 11.00000 0.03618 0.05352 =
0.07810 0.01813 -0.01529 -0.02072
AFIX 3
H491 2 0.71534 0.84984 0.23483 11.00000 -1.20000
H492 2 0.77132 0.79797 0.27203 11.00000 -1.20000
AFIX 0
C50 1 0.73694 0.79056 0.15380 11.00000 0.03816 0.09635 =
0.06527 0.02940 0.00042 -0.01340
AFIX 23
H50A 2 0.68850 0.80979 0.11636 11.00000 -1.20000
H50B 2 0.71675 0.75225 0.15140 11.00000 -1.20000
AFIX 0
PART 1
C51A 1 0.85148 0.79532 0.12154 10.67000 0.04377
AFIX 3
H511 2 0.90224 0.77771 0.15907 10.67000 -1.20000
H512 2 0.85583 0.77678 0.06983 10.67000 -1.20000
AFIX 0
C52A 1 0.88472 0.85245 0.11076 10.67000 0.05438
AFIX 3
H521 2 0.87480 0.87122 0.16176 10.67000 -1.20000
H522 2 0.83589 0.86914 0.07096 10.67000 -1.20000
AFIX 0
C53A 1 1.00166 0.86131 0.08574 10.67000 0.05587
AFIX 3
H531 2 1.02078 0.89943 0.09376 10.67000 -1.20000
H532 2 1.04956 0.83971 0.12059 10.67000 -1.20000
AFIX 0
C54A 1 1.02279 0.84663 -0.00019 10.67000 0.06315
AFIX 3
H541 2 1.09824 0.85292 -0.01161 10.67000 -1.50000
H542 2 0.97780 0.86869 -0.03550 10.67000 -1.50000
H543 2 1.00574 0.80873 -0.00871 10.67000 -1.50000
AFIX 0
PART 2
C51B 1 0.84198 0.82729 0.15029 10.33000 0.03978
AFIX 3
H513 2 0.82483 0.86518 0.16178 10.33000 -1.20000
H514 2 0.89731 0.81472 0.18880 10.33000 -1.20000
AFIX 0
C52B 1 0.87729 0.82144 0.06901 10.33000 0.04044
AFIX 3
H523 2 0.82076 0.83563 0.03279 10.33000 -1.20000
H524 2 0.88428 0.78268 0.05795 10.33000 -1.20000
AFIX 0
C53B 1 0.98318 0.84843 0.05163 10.33000 0.05449
AFIX 3
H533 2 1.04101 0.83376 0.08624 10.33000 -1.20000
H534 2 0.97749 0.88726 0.06260 10.33000 -1.20000
AFIX 0
C54B 1 1.01093 0.83959 -0.03763 10.33000 0.08984
AFIX 3
H544 2 1.07891 0.85760 -0.04777 10.33000 -1.50000
H545 2 0.95468 0.85478 -0.07216 10.33000 -1.50000
H546 2 1.01803 0.80122 -0.04854 10.33000 -1.50000
AFIX 0
PART 0
C55 1 0.59262 0.81998 0.35285 11.00000 0.06429 0.03848 =
0.05021 -0.00366 -0.02423 0.00196
AFIX 3
H551 2 0.65093 0.80679 0.38835 11.00000 -1.20000
H552 2 0.60349 0.85895 0.34582 11.00000 -1.20000
AFIX 0
C56 1 0.48956 0.81191 0.39296 11.00000 0.07401 0.09747 =
0.03981 -0.01161 -0.01308 0.03729
AFIX 3
H561 2 0.47905 0.77334 0.40392 11.00000 -1.20000
H562 2 0.42970 0.82432 0.35829 11.00000 -1.20000
AFIX 0
C57 1 0.48744 0.84289 0.47197 11.00000 0.18309 0.09294 =
0.05096 0.00587 0.03018 0.06966
AFIX 3
H571 2 0.53019 0.82165 0.51075 11.00000 -1.20000
H572 2 0.52820 0.87617 0.46238 11.00000 -1.20000
AFIX 0
C58 1 0.39705 0.85943 0.50988 11.00000 0.16956 0.18649 =
0.09762 0.05383 -0.02425 0.01852
AFIX 3
H581 2 0.41509 0.87805 0.56022 11.00000 -1.20000
H582 2 0.35459 0.88410 0.47573 11.00000 -1.20000
AFIX 0
C59 1 0.33043 0.81141 0.52899 11.00000 0.09481 0.08787 =
0.14944 0.00713 -0.02319 0.01198
AFIX 3
H591 2 0.37450 0.78465 0.55812 11.00000 -1.20000
H592 2 0.30265 0.79519 0.47911 11.00000 -1.20000
AFIX 0
C60 1 0.24192 0.83445 0.57918 11.00000 0.29038 0.20716 =
0.09958 -0.02505 -0.02400 0.15440
AFIX 3
H601 2 0.19384 0.80527 0.59385 11.00000 -1.50000
H602 2 0.20162 0.86158 0.54905 11.00000 -1.50000
H603 2 0.27296 0.85071 0.62729 11.00000 -1.50000
AFIX 0
C61 1 0.77949 0.30398 0.17583 11.00000 0.03228 0.02777 =
0.03517 -0.00016 -0.00727 0.00768
AFIX 3
H61 2 0.83811 0.29112 0.20711 11.00000 -1.20000
AFIX 0
C62 1 0.76273 0.35901 0.16456 11.00000 0.02814 0.03029 =
0.02970 -0.00235 -0.00537 0.00304
C63 1 0.67471 0.37946 0.11868 11.00000 0.02184 0.02942 =
0.02291 0.00299 0.00153 0.00268
C64 1 0.60815 0.34209 0.07930 11.00000 0.02310 0.03000 =
0.02429 -0.00034 -0.00284 0.00130
AFIX 3
H64 2 0.55218 0.35395 0.04463 11.00000 -1.20000
AFIX 0
C65 1 0.47730 0.24008 0.00867 11.00000 0.03063 0.03796 =
0.03862 -0.00335 0.00257 0.00135
AFIX 3
H65 2 0.45086 0.27158 -0.01651 11.00000 -1.20000
AFIX 0
C66 1 0.42957 0.19064 -0.00771 11.00000 0.03903 0.03584 =
0.04393 -0.00529 0.00534 -0.00712
AFIX 3
H66 2 0.37040 0.18814 -0.04377 11.00000 -1.20000
AFIX 0
C67 1 0.46927 0.14495 0.03014 11.00000 0.04092 0.02971 =
0.04541 -0.00447 0.01387 -0.00687
AFIX 3
H67 2 0.43536 0.11151 0.02015 11.00000 -1.20000
AFIX 0
C68 1 0.55689 0.14657 0.08115 11.00000 0.04767 0.02793 =
0.04393 0.00095 0.01275 0.00117
AFIX 3
H68 2 0.58278 0.11480 0.10586 11.00000 -1.20000
AFIX 0
C69 1 0.70489 0.20788 0.14562 11.00000 0.03597 0.02785 =
0.03365 0.00172 -0.00021 0.00638
C70 1 0.70823 0.26933 0.13967 11.00000 0.03173 0.02980 =
0.03450 0.00163 0.00169 0.00627
C71 1 0.62500 0.28803 0.09071 11.00000 0.02672 0.03139 =
0.02639 -0.00207 -0.00258 -0.00141
C72 1 0.56282 0.24225 0.06017 11.00000 0.02852 0.02822 =
0.03238 -0.00039 0.00672 0.00115
C73 1 0.60612 0.19560 0.09513 11.00000 0.03511 0.03080 =
0.03535 0.00045 0.00580 0.00439
C74 1 0.83244 0.39986 0.20009 11.00000 0.02708 0.03324 =
0.02848 -0.00075 -0.00421 0.00398
C75 1 0.92747 0.39037 0.24229 11.00000 0.03560 0.03675 =
0.05219 -0.00736 -0.01458 0.01265
AFIX 3
H75 2 0.95321 0.35473 0.24773 11.00000 -1.20000
AFIX 0
C76 1 0.98475 0.43205 0.27625 11.00000 0.02793 0.04857 =
0.04397 -0.00365 -0.01320 0.00655
AFIX 3
H76 2 1.04860 0.42615 0.30650 11.00000 -1.20000
AFIX 0
C77 1 0.94488 0.48281 0.26330 11.00000 0.01954 0.04460 =
0.02986 -0.00194 0.00198 -0.00264
C78 1 0.85462 0.49190 0.21871 11.00000 0.01736 0.03665 =
0.02572 -0.00113 0.00601 0.00012
AFIX 3
H78 2 0.83136 0.52764 0.20967 11.00000 -1.20000
AFIX 0
C79 1 0.80601 0.18273 0.10952 11.00000 0.03707 0.02891 =
0.04211 0.00156 -0.00187 0.00813
AFIX 3
H791 2 0.86926 0.19473 0.14102 11.00000 -1.20000
H792 2 0.80120 0.14332 0.11480 11.00000 -1.20000
AFIX 0
C80 1 0.82364 0.19604 0.02287 11.00000 0.03495 0.03058 =
0.04363 0.00182 0.00392 0.00138
AFIX 3
H801 2 0.76179 0.18291 -0.00918 11.00000 -1.20000
H802 2 0.82659 0.23546 0.01703 11.00000 -1.20000
AFIX 0
C81 1 0.92487 0.17246 -0.00841 11.00000 0.02982 0.04002 =
0.04904 0.00190 0.00039 0.00114
AFIX 3
H811 2 0.92528 0.13358 0.00303 11.00000 -1.20000
H812 2 0.98693 0.18856 0.02015 11.00000 -1.20000
AFIX 0
C82 1 0.93877 0.18012 -0.09714 11.00000 0.03407 0.04446 =
0.04803 0.00275 0.00609 0.00110
AFIX 3
H821 2 0.94051 0.21897 -0.10874 11.00000 -1.20000
H822 2 0.87631 0.16464 -0.12599 11.00000 -1.20000
AFIX 0
C83 1 1.04044 0.15442 -0.12669 11.00000 0.03943 0.06620 =
0.05931 0.00579 0.01536 0.00512
AFIX 3
H831 2 1.04042 0.11605 -0.11195 11.00000 -1.20000
H832 2 1.10281 0.17137 -0.09968 11.00000 -1.20000
AFIX 0
C84 1 1.05375 0.15878 -0.21681 11.00000 0.06023 0.09431 =
0.07217 0.00304 0.02552 0.01160
AFIX 7
H841 2 1.11627 0.13794 -0.23247 11.00000 -1.50000
H842 2 1.06401 0.19644 -0.23125 11.00000 -1.50000
H843 2 0.98971 0.14487 -0.24426 11.00000 -1.50000
AFIX 0
C85 1 0.69259 0.18872 0.23214 11.00000 0.05045 0.03035 =
0.03961 0.00697 0.00025 0.00317
AFIX 3
H851 2 0.75684 0.19944 0.26356 11.00000 -1.20000
H852 2 0.68876 0.14912 0.23255 11.00000 -1.20000
AFIX 0
C86 1 0.59285 0.21132 0.27218 11.00000 0.05414 0.04461 =
0.03923 0.00192 0.01351 0.00837
AFIX 3
H861 2 0.60276 0.25017 0.28141 11.00000 -1.20000
H862 2 0.53009 0.20663 0.23609 11.00000 -1.20000
AFIX 0
C87 1 0.57127 0.18448 0.35014 11.00000 0.06118 0.05276 =
0.03858 0.00314 0.00948 0.01607
AFIX 3
H871 2 0.63219 0.19113 0.38728 11.00000 -1.20000
H872 2 0.56621 0.14535 0.34135 11.00000 -1.20000
AFIX 0
C88 1 0.46777 0.20430 0.38710 11.00000 0.05853 0.06626 =
0.04570 -0.00275 0.01313 0.01567
AFIX 3
H881 2 0.47341 0.24341 0.39585 11.00000 -1.20000
H882 2 0.40735 0.19804 0.34937 11.00000 -1.20000
AFIX 0
PART 1
C89A 1 0.45977 0.18903 0.46959 10.45000 0.06102
AFIX 23
H89A 2 0.39784 0.20716 0.49343 10.45000 -1.20000
H89B 2 0.52529 0.19997 0.49933 10.45000 -1.20000
AFIX 0
C90A 1 0.44613 0.12955 0.47429 10.45000 0.08198
AFIX 33
H90A 2 0.44264 0.11867 0.52999 10.45000 -1.50000
H90B 2 0.50698 0.11190 0.44962 10.45000 -1.50000
H90C 2 0.37984 0.11916 0.44633 10.45000 -1.50000
AFIX 0
PART 2
C89B 1 0.43217 0.17126 0.46041 10.55000 0.04917
AFIX 23
H89C 2 0.49266 0.16901 0.49909 10.55000 -1.20000
H89D 2 0.37290 0.19028 0.48631 10.55000 -1.20000
AFIX 0
C90B 1 0.39612 0.11552 0.43919 10.55000 0.06671
AFIX 33
H90D 2 0.37364 0.09686 0.48716 10.55000 -1.50000
H90E 2 0.45532 0.09595 0.41544 10.55000 -1.50000
H90F 2 0.33590 0.11742 0.40116 10.55000 -1.50000
AFIX 0
PART 0
C91 1 0.65417 0.51206 -0.10941 11.00000 0.02365 0.03067 =
0.02557 -0.00138 -0.00538 0.00067
AFIX 3
H91 2 0.59794 0.52082 -0.14589 11.00000 -1.20000
AFIX 0
C92 1 0.63124 0.48886 -0.03598 11.00000 0.02489 0.02592 =
0.02034 -0.00352 0.00120 0.00206
C93 1 0.71352 0.47692 0.02153 11.00000 0.02697 0.02494 =
0.01729 -0.00407 -0.00083 0.00116
C94 1 0.81960 0.48669 0.00003 11.00000 0.01997 0.03050 =
0.02381 -0.00370 0.00001 0.00212
AFIX 3
H94 2 0.87671 0.47830 0.03594 11.00000 -1.20000
AFIX 0
C95 1 1.04899 0.51694 -0.08341 11.00000 0.02797 0.03807 =
0.02382 -0.00522 0.00129 0.00040
AFIX 3
H95 2 1.06508 0.50201 -0.03274 11.00000 -1.20000
AFIX 0
C96 1 1.13034 0.53395 -0.13303 11.00000 0.02237 0.04201 =
0.03766 -0.00676 0.00365 -0.00418
AFIX 3
H96 2 1.20267 0.53088 -0.11528 11.00000 -1.20000
AFIX 0
C97 1 1.10814 0.55549 -0.20647 11.00000 0.03080 0.03773 =
0.03262 -0.00872 0.01089 -0.00801
AFIX 3
H97 2 1.16512 0.56672 -0.23889 11.00000 -1.20000
AFIX 0
C98 1 1.00372 0.56066 -0.23362 11.00000 0.03368 0.04009 =
0.02753 0.00127 0.00523 -0.00676
AFIX 3
H98 2 0.98862 0.57548 -0.28451 11.00000 -1.20000
AFIX 0
C99 1 0.80144 0.54571 -0.20413 11.00000 0.02730 0.04091 =
0.02385 -0.00006 -0.00068 -0.00372
C100 1 0.75825 0.52214 -0.12819 11.00000 0.03025 0.03263 =
0.02008 -0.00055 0.00137 -0.00065
C101 1 0.84154 0.50857 -0.07400 11.00000 0.02376 0.02756 =
0.02416 -0.00347 0.00194 0.00014
C102 1 0.94326 0.52243 -0.11092 11.00000 0.02334 0.02872 =
0.02847 -0.00461 0.00366 -0.00098
C103 1 0.92092 0.54402 -0.18579 11.00000 0.02898 0.03873 =
0.02050 -0.00406 0.00390 -0.00493
C104 1 0.52301 0.47363 -0.01374 11.00000 0.01933 0.02703 =
0.02725 -0.00144 0.00100 0.00252
C105 1 0.43404 0.47208 -0.06410 11.00000 0.02926 0.03926 =
0.02480 0.00131 -0.00545 0.00008
AFIX 3
H105 2 0.43949 0.48417 -0.11725 11.00000 -1.20000
AFIX 0
C106 1 0.33786 0.45240 -0.03772 11.00000 0.02461 0.04397 =
0.03463 0.00040 -0.00800 -0.00133
AFIX 3
H106 2 0.27638 0.45060 -0.07169 11.00000 -1.20000
AFIX 0
C107 1 0.33383 0.43668 0.03994 11.00000 0.02137 0.03063 =
0.03752 -0.00032 -0.00081 -0.00157
C108 1 0.42186 0.43828 0.08910 11.00000 0.02351 0.02646 =
0.02879 0.00300 0.00138 0.00011
AFIX 3
H108 2 0.41682 0.42641 0.14240 11.00000 -1.20000
AFIX 0
C109 1 0.75921 0.60281 -0.21928 11.00000 0.03565 0.04349 =
0.03309 0.01208 0.00223 -0.00005
AFIX 3
H109 2 0.78541 0.61507 -0.27119 11.00000 -1.20000
H110 2 0.68016 0.60163 -0.22309 11.00000 -1.20000
AFIX 0
C110 1 0.79154 0.64382 -0.15656 11.00000 0.03599 0.04102 =
0.04769 0.00517 0.00173 0.00108
AFIX 3
H111 2 0.87038 0.64739 -0.15479 11.00000 -1.20000
H112 2 0.76854 0.63135 -0.10389 11.00000 -1.20000
AFIX 0
C111 1 0.74093 0.69895 -0.17479 11.00000 0.05017 0.04390 =
0.05927 0.00461 0.00248 0.00025
AFIX 3
H113 2 0.75657 0.70907 -0.23009 11.00000 -1.20000
H134 2 0.66235 0.69608 -0.17036 11.00000 -1.20000
AFIX 0
C112 1 0.77996 0.74159 -0.12076 11.00000 0.05853 0.04727 =
0.06707 -0.00069 0.00699 0.00138
AFIX 3
H114 2 0.85834 0.74488 -0.12621 11.00000 -1.20000
H115 2 0.76609 0.73085 -0.06543 11.00000 -1.20000
AFIX 0
C113 1 0.72797 0.79609 -0.13583 11.00000 0.09100 0.04731 =
0.10885 -0.00441 0.02924 0.00536
AFIX 3
H116 2 0.64933 0.79179 -0.13470 11.00000 -1.20000
H117 2 0.74891 0.82038 -0.09178 11.00000 -1.20000
AFIX 0
C114 1 0.75468 0.82215 -0.21085 11.00000 0.10905 0.06414 =
0.09150 0.00505 0.03378 0.01780
AFIX 7
H118 2 0.71990 0.85730 -0.21458 11.00000 -1.50000
H119 2 0.73009 0.79968 -0.25534 11.00000 -1.50000
H120 2 0.83246 0.82671 -0.21316 11.00000 -1.50000
AFIX 0
C115 1 0.77218 0.50915 -0.27569 11.00000 0.03658 0.06371 =
0.01938 -0.00371 0.00101 -0.00944
AFIX 3
H121 2 0.69343 0.50774 -0.28254 11.00000 -1.20000
H122 2 0.80137 0.52559 -0.32406 11.00000 -1.20000
AFIX 0
C116 1 0.81468 0.45205 -0.26880 11.00000 0.05225 0.05877 =
0.03294 -0.00714 0.00240 -0.01305
AFIX 3
H123 2 0.89374 0.45305 -0.27014 11.00000 -1.20000
H124 2 0.79456 0.43747 -0.21662 11.00000 -1.20000
AFIX 0
C117 1 0.77507 0.41459 -0.33184 11.00000 0.04396 0.07680 =
0.05392 -0.02221 -0.00781 -0.00387
AFIX 3
H125 2 0.79203 0.42988 -0.38423 11.00000 -1.20000
H126 2 0.69630 0.41190 -0.32877 11.00000 -1.20000
AFIX 0
C118 1 0.82305 0.35823 -0.32626 11.00000 0.06645 0.06362 =
0.05770 -0.02201 0.01178 -0.01890
AFIX 3
H127 2 0.81166 0.34461 -0.27197 11.00000 -1.20000
H128 2 0.78344 0.33440 -0.36347 11.00000 -1.20000
AFIX 0
C119 1 0.93899 0.35497 -0.34339 11.00000 0.07074 0.05541 =
0.09732 -0.01131 0.01081 -0.01644
AFIX 3
H129 2 0.97920 0.37542 -0.30225 11.00000 -1.20000
H130 2 0.95161 0.37254 -0.39497 11.00000 -1.20000
AFIX 0
C120 1 0.98251 0.29879 -0.34709 11.00000 0.08362 0.06119 =
0.10659 -0.02373 -0.01466 -0.00131
AFIX 7
H131 2 1.05971 0.30041 -0.35567 11.00000 -1.50000
H132 2 0.94774 0.27899 -0.39071 11.00000 -1.50000
H133 2 0.96919 0.28049 -0.29685 11.00000 -1.50000
AFIX 0
HKLF 4
END
;
#===END

data_4e
_database_code_depnum_ccdc_archive 'CCDC 869126'
#TrackingRef '- Mhamedi.cif'

_audit_creation_date             2012-02-20
_audit_creation_method           
;
Olex2 1.1-beta (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C93 H114 Ir N3 O3,C5 H12'
_chemical_formula_sum            'C98 H126 Ir N3 O3'
_chemical_formula_weight         1586.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   12.110(3)
_cell_length_b                   16.493(4)
_cell_length_c                   21.339(5)
_cell_angle_alpha                82.45(3)
_cell_angle_beta                 89.83(3)
_cell_angle_gamma                81.81(3)
_cell_volume                     4181.7(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2175
_cell_measurement_temperature    120
_cell_measurement_theta_max      21.544
_cell_measurement_theta_min      2.248
_exptl_absorpt_coefficient_mu    1.648
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2009/1 was used for absorption correction.
R(int) was 0.0929 before and 0.0608 after correction.
The Ratio of minimum to maximum transmission is 0.7473.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
The data collection nominally covered a full sphere of reciprocal space by
a combination of 4 sets of \w scans each set at different \f and/or
2\q angles and each scan (30 s exposure) covering -0.3\% in \w.
The crystal to detector distance was 4.84 cm. Weak diffraction: mean
I/\s(I)=4.03.
;
_diffrn_reflns_av_R_equivalents  0.1368
_diffrn_reflns_av_unetI/netI     0.2405
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27440
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.96
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           35.0
_diffrn_source_power             1.75
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_number_gt                8234
_reflns_number_total             14643
_reflns_threshold_expression     I>2\s(I)
_computing_cell_refinement       'SAINT v7.46A (Bruker, 2008)'
_computing_data_collection       'SMART v5.630 (Bruker, 2003)'
_computing_data_reduction        'SAINT v7.46A (Bruker, 2008)'
_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  
;
XL, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122
;
_refine_diff_density_max         2.105
_refine_diff_density_min         -2.062
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     869
_refine_ls_number_reflns         14643
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.1354
_refine_ls_R_factor_gt           0.0688
_refine_ls_restrained_S_all      0.884
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0394P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1558
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.
The arene ring C(4)C(5)C(6)C(7)C(8)C(9) is disordered in a flipping
mode between 2 positions, in 3:1 ratio. Parts of n-hexyl chains
C(26)C(27)C(28)C(29)C(30), C(52)C(53)C(54) and C(88)C(89)C(90) are
disordered (in 3:2, 1:1 and 1:1 ratios, respectively) between overlapping
conformations. The C(55)C(56)C(57)C(58)C(59)C(60) chain is disordered (in
2:1 ratio) between two conformations with widely different chain directions.
In either case, this leaves a solvent-accessible void of up to 200 \%A^3^,
occupied by chaotically disordered solvent of crystallization (presumably
one molecule of pentane) which was approximated by a set of arbitrary atoms
C(1S) to C(6S) with partial occupancies in the major position, while its
minor position was ignored. The packing coefficient of the structure
without solvent is 56.4%. Minor positions of non-solvent disorder were
labelled B.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir 0.69355(3) 0.74629(2) 0.87749(2) 0.02481(12) Uani 1 1 d . . .
O1 O 1.1439(5) 0.5556(4) 0.9900(3) 0.0333(16) Uani 1 1 d . A .
O2 O 0.6487(6) 1.0687(4) 1.0055(4) 0.0475(19) Uani 1 1 d . C .
O3 O 0.4494(5) 0.5385(4) 1.0880(3) 0.0407(18) Uani 1 1 d . . .
N1 N 0.8551(6) 0.6984(4) 0.9102(4) 0.032(2) Uani 1 1 d . A .
N2 N 0.6732(6) 0.8510(4) 0.9277(4) 0.032(2) Uani 1 1 d . C .
N3 N 0.6264(6) 0.6664(4) 0.9500(4) 0.0245(18) Uiso 1 1 d . . .
C01 C 1.1837(8) 0.5695(6) 1.0498(5) 0.044(3) Uani 1 1 d . . .
H01A H 1.1234 0.5690 1.0809 0.066 Uiso 1 1 d R . .
H01B H 1.2105 0.6236 1.0459 0.066 Uiso 1 1 d R . .
H01C H 1.2457 0.5261 1.0652 0.066 Uiso 1 1 d R . .
C02 C 0.6247(9) 1.0706(6) 1.0702(5) 0.043(3) Uani 1 1 d . . .
H02A H 0.6824 1.0335 1.0961 0.065 Uiso 1 1 d R . .
H02B H 0.5519 1.0527 1.0791 0.065 Uiso 1 1 d R . .
H02C H 0.6231 1.1271 1.0803 0.065 Uiso 1 1 d R . .
C03 C 0.5037(8) 0.4976(6) 1.1453(5) 0.037(3) Uani 1 1 d . . .
H03A H 0.4490 0.4746 1.1747 0.055 Uiso 1 1 d R . .
H03B H 0.5407 0.5365 1.1667 0.055 Uiso 1 1 d R . .
H03C H 0.5610 0.4516 1.1364 0.055 Uiso 1 1 d R . .
C1 C 0.7311(7) 0.6585(5) 0.8231(4) 0.025(2) Uani 1 1 d . . .
C2 C 0.6733(7) 0.6420(5) 0.7716(4) 0.026(2) Uani 1 1 d . A .
H2 H 0.6011 0.6722 0.7625 0.031 Uiso 1 1 d R . .
C3 C 0.7138(8) 0.5842(6) 0.7323(5) 0.034(3) Uani 1 1 d . . .
C4 C 0.6692(13) 0.5662(10) 0.6707(8) 0.027(4) Uiso 0.75 1 d P A 1
C5 C 0.5735(12) 0.6025(9) 0.6384(7) 0.035(4) Uiso 0.75 1 d P A 1
H5 H 0.5230 0.6446 0.6539 0.042 Uiso 0.75 1 d PR A 1
C6 C 0.5550(13) 0.5747(10) 0.5820(8) 0.052(4) Uiso 0.75 1 d P A 1
H6 H 0.4891 0.5970 0.5582 0.063 Uiso 0.75 1 d PR A 1
C7 C 0.6311(13) 0.5144(10) 0.5587(8) 0.057(4) Uiso 0.75 1 d P A 1
H7 H 0.6164 0.4970 0.5192 0.068 Uiso 0.75 1 d PR A 1
C8 C 0.7285(13) 0.4794(10) 0.5927(8) 0.050(4) Uiso 0.75 1 d P A 1
H8 H 0.7805 0.4373 0.5784 0.060 Uiso 0.75 1 d PR A 1
C9 C 0.7434(13) 0.5094(10) 0.6492(8) 0.039(4) Uiso 0.75 1 d P A 1
C4B C 0.673(4) 0.544(3) 0.687(3) 0.036(14) Uiso 0.25 1 d P A 2
C5B C 0.569(3) 0.566(3) 0.651(2) 0.030(10) Uiso 0.25 1 d P A 2
H5B H 0.5133 0.6083 0.6624 0.036 Uiso 0.25 1 d PR A 2
C6B C 0.554(4) 0.528(3) 0.599(2) 0.045(12) Uiso 0.25 1 d P A 2
H6B H 0.4871 0.5484 0.5751 0.054 Uiso 0.25 1 d PR A 2
C7B C 0.618(4) 0.467(3) 0.579(3) 0.061(14) Uiso 0.25 1 d P A 2
H7B H 0.5975 0.4453 0.5423 0.074 Uiso 0.25 1 d PR A 2
C8B C 0.718(4) 0.435(3) 0.614(2) 0.043(11) Uiso 0.25 1 d P A 2
H8B H 0.7639 0.3859 0.6043 0.051 Uiso 0.25 1 calc PR A 2
C9B C 0.746(3) 0.478(3) 0.663(2) 0.021(10) Uiso 0.25 1 d P A 2
C10 C 0.8494(9) 0.4783(7) 0.6968(6) 0.050(3) Uani 1 1 d . . .
C11 C 0.8209(8) 0.5360(6) 0.7457(5) 0.033(2) Uani 1 1 d . A .
C12 C 0.8823(8) 0.5483(5) 0.7952(5) 0.031(2) Uani 1 1 d . . .
H12 H 0.9531 0.5159 0.8043 0.037 Uiso 1 1 d R A .
C13 C 0.8420(7) 0.6089(5) 0.8337(5) 0.027(2) Uani 1 1 d . A .
C14 C 0.9048(7) 0.6306(5) 0.8862(4) 0.024(2) Uani 1 1 d . . .
C15 C 1.0021(7) 0.5835(5) 0.9135(4) 0.028(2) Uani 1 1 d . A .
H15 H 1.0338 0.5355 0.8962 0.034 Uiso 1 1 d R . .
C16 C 1.0532(7) 0.6060(5) 0.9660(4) 0.025(2) Uani 1 1 d . . .
C17 C 1.0049(7) 0.6764(6) 0.9892(5) 0.028(2) Uani 1 1 d . A .
H17 H 1.0363 0.6936 1.0251 0.034 Uiso 1 1 d R . .
C18 C 0.9080(7) 0.7231(5) 0.9590(4) 0.026(2) Uani 1 1 d . . .
H18 H 0.8788 0.7739 0.9733 0.031 Uiso 1 1 d R A .
C19 C 0.9584(9) 0.4893(7) 0.6598(6) 0.051(3) Uani 1 1 d . A .
H19A H 1.0226 0.4677 0.6887 0.061 Uiso 1 1 d R . .
H19B H 0.9624 0.4544 0.6253 0.061 Uiso 1 1 d R . .
C20 C 0.9722(9) 0.5759(7) 0.6314(6) 0.053(3) Uani 1 1 d . . .
H20A H 0.9042 0.6006 0.6063 0.064 Uiso 1 1 d R A .
H20B H 0.9790 0.6095 0.6660 0.064 Uiso 1 1 d R . .
C21 C 1.0699(9) 0.5801(7) 0.5904(6) 0.059(3) Uani 1 1 d . A .
H21A H 1.0541 0.5583 0.5508 0.070 Uiso 1 1 d R . .
H21B H 1.1339 0.5428 0.6118 0.070 Uiso 1 1 d R . .
C22 C 1.1040(11) 0.6631(8) 0.5734(6) 0.069(4) Uani 1 1 d . . .
H22A H 1.1136 0.6869 0.6129 0.083 Uiso 1 1 d R A .
H22B H 1.0425 0.6991 0.5486 0.083 Uiso 1 1 d R . .
C23 C 1.2094(12) 0.6655(8) 0.5360(7) 0.079(4) Uani 1 1 d . A .
H23A H 1.2694 0.6269 0.5600 0.095 Uiso 1 1 d R . .
H23B H 1.1979 0.6434 0.4960 0.095 Uiso 1 1 d R . .
C24 C 1.2498(15) 0.7441(10) 0.5199(10) 0.139(8) Uani 1 1 d . . .
H24A H 1.2659 0.7661 0.5589 0.208 Uiso 1 1 d R A .
H24B H 1.1928 0.7832 0.4949 0.208 Uiso 1 1 d R . .
H24C H 1.3180 0.7363 0.4953 0.208 Uiso 1 1 d R . .
C25 C 0.8552(9) 0.3851(6) 0.7273(6) 0.054(3) Uani 1 1 d D A .
H25A H 0.8531 0.3518 0.6921 0.065 Uiso 1 1 d R . .
H25B H 0.9296 0.3688 0.7479 0.065 Uiso 1 1 d R . .
C26 C 0.7471(13) 0.3697(11) 0.7578(9) 0.041(4) Uiso 0.60 1 d PD A 1
H26A H 0.6838 0.3979 0.7302 0.049 Uiso 0.60 1 d PR A 1
H26B H 0.7407 0.3914 0.7989 0.049 Uiso 0.60 1 d PR A 1
C27 C 0.7444(17) 0.2774(11) 0.7669(11) 0.071(6) Uiso 0.60 1 d PD A 1
H27A H 0.7438 0.2585 0.7247 0.085 Uiso 0.60 1 d PR A 1
H27B H 0.8148 0.2504 0.7886 0.085 Uiso 0.60 1 d PR A 1
C28 C 0.6493(17) 0.2478(13) 0.8044(9) 0.069(6) Uiso 0.60 1 d PD A 1
H28A H 0.6507 0.1883 0.8012 0.083 Uiso 0.60 1 d PR A 1
H28B H 0.5785 0.2775 0.7847 0.083 Uiso 0.60 1 d PR A 1
C29 C 0.6505(18) 0.2583(16) 0.8738(9) 0.072(6) Uiso 0.60 1 d PD A 1
H29A H 0.6498 0.3174 0.8783 0.086 Uiso 0.60 1 d PR A 1
H29B H 0.7185 0.2263 0.8952 0.086 Uiso 0.60 1 d PR A 1
C30 C 0.5469(19) 0.2275(14) 0.9036(13) 0.095(7) Uiso 0.60 1 d PD A 1
H30A H 0.4809 0.2673 0.8895 0.142 Uiso 0.60 1 d PR A 1
H30B H 0.5537 0.2216 0.9498 0.142 Uiso 0.60 1 d PR A 1
H30C H 0.5392 0.1738 0.8904 0.142 Uiso 0.60 1 d PR A 1
C26B C 0.7705(19) 0.3575(15) 0.7758(13) 0.041(4) Uiso 0.40 1 d PD A 2
H26C H 0.6985 0.3646 0.7525 0.049 Uiso 0.40 1 d PR A 2
H26D H 0.7621 0.3983 0.8062 0.049 Uiso 0.40 1 d PR A 2
C27B C 0.781(3) 0.2716(17) 0.8145(16) 0.071(10) Uiso 0.40 1 d PD A 2
H27C H 0.7941 0.2296 0.7851 0.085 Uiso 0.40 1 d PR A 2
H27D H 0.8491 0.2653 0.8413 0.085 Uiso 0.40 1 d PR A 2
C28B C 0.686(2) 0.252(2) 0.8578(15) 0.069(6) Uiso 0.40 1 d PD A 2
H28C H 0.7073 0.1962 0.8813 0.083 Uiso 0.40 1 d PR A 2
H28D H 0.6750 0.2917 0.8892 0.083 Uiso 0.40 1 d PR A 2
C29B C 0.576(2) 0.255(2) 0.8238(15) 0.072(6) Uiso 0.40 1 d PD A 2
H29C H 0.5894 0.2171 0.7911 0.086 Uiso 0.40 1 d PR A 2
H29D H 0.5549 0.3112 0.8016 0.086 Uiso 0.40 1 d PR A 2
C30B C 0.480(3) 0.230(2) 0.8648(18) 0.095(7) Uiso 0.40 1 d PD A 2
H30D H 0.4199 0.2213 0.8367 0.142 Uiso 0.40 1 d PR A 2
H30E H 0.4530 0.2741 0.8897 0.142 Uiso 0.40 1 d PR A 2
H30F H 0.5038 0.1785 0.8932 0.142 Uiso 0.40 1 d PR A 2
C31 C 0.7327(7) 0.8327(6) 0.8101(5) 0.031(2) Uani 1 1 d . . .
C32 C 0.7733(7) 0.8248(6) 0.7490(5) 0.029(2) Uani 1 1 d . . .
H32 H 0.7911 0.7709 0.7373 0.035 Uiso 1 1 d R . .
C33 C 0.7884(8) 0.8920(6) 0.7049(5) 0.031(2) Uani 1 1 d . . .
C34 C 0.8228(8) 0.8986(6) 0.6394(5) 0.034(2) Uani 1 1 d . . .
C35 C 0.8536(8) 0.8366(6) 0.6031(5) 0.042(3) Uani 1 1 d . . .
H35 H 0.8570 0.7803 0.6208 0.051 Uiso 1 1 d R . .
C36 C 0.8791(9) 0.8575(6) 0.5402(5) 0.045(3) Uani 1 1 d . . .
H36 H 0.8994 0.8153 0.5143 0.054 Uiso 1 1 d R . .
C37 C 0.8752(9) 0.9388(7) 0.5152(5) 0.047(3) Uani 1 1 d . . .
H37 H 0.8949 0.9526 0.4723 0.056 Uiso 1 1 d R . .
C38 C 0.8432(8) 1.0009(6) 0.5520(5) 0.042(3) Uani 1 1 d . . .
H38 H 0.8384 1.0573 0.5342 0.051 Uiso 1 1 d R . .
C39 C 0.8176(8) 0.9810(6) 0.6144(5) 0.033(2) Uani 1 1 d . C .
C40 C 0.7814(8) 1.0377(6) 0.6637(5) 0.042(3) Uani 1 1 d . . .
C41 C 0.7661(8) 0.9720(5) 0.7216(5) 0.033(2) Uani 1 1 d . C .
C42 C 0.7310(7) 0.9849(6) 0.7814(5) 0.033(2) Uani 1 1 d . . .
H42 H 0.7167 1.0394 0.7922 0.039 Uiso 1 1 d R C .
C43 C 0.7165(7) 0.9163(6) 0.8267(5) 0.036(3) Uani 1 1 d . C .
C44 C 0.6853(7) 0.9228(5) 0.8918(5) 0.027(2) Uani 1 1 d . . .
C45 C 0.6775(8) 0.9949(6) 0.9212(5) 0.041(3) Uani 1 1 d . C .
H45 H 0.6890 1.0452 0.8966 0.049 Uiso 1 1 d R . .
C46 C 0.6535(8) 0.9951(6) 0.9834(5) 0.036(3) Uani 1 1 d . . .
C47 C 0.6377(8) 0.9216(6) 1.0183(5) 0.034(3) Uani 1 1 d . C .
H47 H 0.6201 0.9192 1.0619 0.041 Uiso 1 1 d R . .
C48 C 0.6478(7) 0.8523(5) 0.9891(5) 0.030(2) Uani 1 1 d . . .
H48 H 0.6364 0.8018 1.0136 0.036 Uiso 1 1 d R C .
C49 C 0.6707(9) 1.0945(6) 0.6436(6) 0.062(4) Uani 1 1 d . B .
H49A H 0.6502 1.1301 0.6769 0.074 Uiso 1 1 d R . .
H49B H 0.6832 1.1310 0.6044 0.074 Uiso 1 1 d R . .
C50 C 0.5743(9) 1.0504(7) 0.6321(7) 0.082(5) Uani 1 1 d . B 1
H50A H 0.5578 1.0170 0.6722 0.098 Uiso 1 1 d R B 1
H50B H 0.5961 1.0119 0.6009 0.098 Uiso 1 1 d R B 1
C51 C 0.4649(12) 1.1095(9) 0.6098(8) 0.115(7) Uani 1 1 d D . .
H51A H 0.4098 1.0736 0.6004 0.138 Uiso 0.50 1 d PR B 1
H51B H 0.4392 1.1387 0.6460 0.138 Uiso 0.50 1 d PR B 1
H51C H 0.5101 1.0765 0.6374 0.138 Uiso 0.50 1 d PR B 2
H51D H 0.4044 1.1383 0.6228 0.138 Uiso 0.50 1 d PR B 2
C52 C 0.460(2) 1.1776(12) 0.5538(8) 0.060(7) Uiso 0.50 1 d PD B 1
H52A H 0.5268 1.2061 0.5535 0.072 Uiso 0.50 1 d PR B 1
H52B H 0.3927 1.2189 0.5553 0.072 Uiso 0.50 1 d PR B 1
C53 C 0.467(3) 1.1218(17) 0.4999(13) 0.085(9) Uiso 0.50 1 d PD B 1
H53A H 0.4094 1.0844 0.5049 0.102 Uiso 0.50 1 d PR B 1
H53B H 0.5400 1.0882 0.4948 0.102 Uiso 0.50 1 d PR B 1
C54 C 0.442(5) 1.178(3) 0.4351(18) 0.13(2) Uiso 0.50 1 d PD B 1
H54A H 0.3679 1.2105 0.4360 0.198 Uiso 0.50 1 calc PR B 1
H54B H 0.4437 1.1428 0.4012 0.198 Uiso 0.50 1 calc PR B 1
H54C H 0.4984 1.2147 0.4275 0.198 Uiso 0.50 1 calc PR B 1
C55 C 0.882(2) 1.0841(15) 0.6827(12) 0.050(7) Uiso 0.67 1 d P C 1
H55A H 0.8607 1.1088 0.7217 0.059 Uiso 0.67 1 d PR C 1
H55B H 0.9489 1.0426 0.6930 0.059 Uiso 0.67 1 d PR C 1
C56 C 0.9098(14) 1.1513(10) 0.6338(9) 0.060(5) Uiso 0.67 1 d P C 1
H56A H 0.8484 1.1983 0.6300 0.072 Uiso 0.67 1 d PR C 1
H56B H 0.9156 1.1298 0.5925 0.072 Uiso 0.67 1 d PR C 1
C57 C 1.0218(13) 1.1832(9) 0.6483(8) 0.049(4) Uiso 0.67 1 d P C 1
H57A H 1.0857 1.1394 0.6451 0.058 Uiso 0.67 1 d PR C 1
H57B H 1.0215 1.1982 0.6917 0.058 Uiso 0.67 1 d PR C 1
C58 C 1.0324(15) 1.2607(11) 0.5983(10) 0.069(6) Uiso 0.67 1 d P C 1
H58A H 1.0239 1.2474 0.5548 0.082 Uiso 0.67 1 d PR C 1
H58B H 0.9734 1.3067 0.6048 0.082 Uiso 0.67 1 d PR C 1
C59 C 1.1461(14) 1.2872(10) 0.6034(9) 0.059(5) Uiso 0.67 1 d P C 1
H59A H 1.1494 1.3104 0.6438 0.070 Uiso 0.67 1 d PR C 1
H59B H 1.2043 1.2383 0.6050 0.070 Uiso 0.67 1 d PR C 1
C60 C 1.1652(15) 1.3445(10) 0.5579(9) 0.063(5) Uiso 0.67 1 d P C 1
H60A H 1.1097 1.3939 0.5579 0.095 Uiso 0.67 1 d PR C 1
H60B H 1.1597 1.3218 0.5180 0.095 Uiso 0.67 1 d PR C 1
H60C H 1.2401 1.3592 0.5626 0.095 Uiso 0.67 1 d PR C 1
C52B C 0.494(2) 1.1219(19) 0.5375(10) 0.094(10) Uiso 0.50 1 d PD B 2
H52C H 0.5671 1.1412 0.5309 0.112 Uiso 0.50 1 d PR B 2
H52D H 0.4989 1.0670 0.5229 0.112 Uiso 0.50 1 d PR B 2
C53B C 0.405(2) 1.1782(16) 0.4924(11) 0.074(8) Uiso 0.50 1 d PD B 2
H53C H 0.3312 1.1584 0.4955 0.088 Uiso 0.50 1 d PR B 2
H53D H 0.3971 1.2338 0.5061 0.088 Uiso 0.50 1 d PR B 2
C54B C 0.428(4) 1.201(3) 0.4206(13) 0.098(14) Uiso 0.50 1 d PD B 2
H54D H 0.4923 1.2315 0.4161 0.146 Uiso 0.50 1 calc PR B 2
H54E H 0.3625 1.2359 0.4000 0.146 Uiso 0.50 1 calc PR B 2
H54F H 0.4444 1.1506 0.4008 0.146 Uiso 0.50 1 calc PR B 2
C55B C 0.853(3) 1.094(3) 0.676(2) 0.039(13) Uiso 0.33 1 d P C 2
H55C H 0.8240 1.1221 0.7124 0.047 Uiso 0.33 1 d PR C 2
H55D H 0.8501 1.1374 0.6389 0.047 Uiso 0.33 1 d PR C 2
C56B C 0.978(3) 1.060(2) 0.6898(19) 0.062(7) Uiso 0.33 1 d P C 2
H56C H 0.9805 1.0147 0.7256 0.074 Uiso 0.33 1 d PR C 2
H56D H 1.0078 1.0341 0.6526 0.074 Uiso 0.33 1 d PR C 2
C57B C 1.056(3) 1.115(2) 0.7059(18) 0.056(10) Uiso 0.33 1 d P C 2
H57C H 1.0235 1.1438 0.7408 0.068 Uiso 0.33 1 d PR C 2
H57D H 1.0583 1.1572 0.6687 0.068 Uiso 0.33 1 d PR C 2
C58B C 1.188(3) 1.078(2) 0.7257(18) 0.062(7) Uiso 0.33 1 d P C 2
H58C H 1.1831 1.0213 0.7467 0.074 Uiso 0.33 1 d PR C 2
H58D H 1.2246 1.0704 0.6849 0.074 Uiso 0.33 1 d PR C 2
C59B C 1.271(2) 1.1043(18) 0.7614(16) 0.036(7) Uiso 0.33 1 d P C 2
H59C H 1.2692 1.1629 0.7433 0.044 Uiso 0.33 1 d PR C 2
H59D H 1.2371 1.1058 0.8034 0.044 Uiso 0.33 1 d PR C 2
C60B C 1.377(3) 1.0803(19) 0.7755(16) 0.049(9) Uiso 0.33 1 d P C 2
H60D H 1.4210 1.0855 0.7368 0.074 Uiso 0.33 1 d PR C 2
H60E H 1.3885 1.0226 0.7952 0.074 Uiso 0.33 1 d PR C 2
H60F H 1.4022 1.1152 0.8049 0.074 Uiso 0.33 1 d PR C 2
C61 C 0.5319(8) 0.7664(5) 0.8504(5) 0.031(2) Uiso 1 1 d . . .
C62 C 0.4819(7) 0.8129(5) 0.7941(5) 0.030(2) Uani 1 1 d . . .
H62 H 0.5251 0.8454 0.7666 0.036 Uiso 1 1 d R . .
C63 C 0.3709(8) 0.8113(6) 0.7789(5) 0.032(2) Uani 1 1 d . . .
C64 C 0.3056(8) 0.8475(5) 0.7237(5) 0.032(2) Uiso 1 1 d . . .
C65 C 0.3307(9) 0.8994(7) 0.6697(5) 0.049(3) Uani 1 1 d . . .
H65 H 0.4019 0.9172 0.6662 0.059 Uiso 1 1 d R . .
C66 C 0.2527(9) 0.9251(8) 0.6224(6) 0.069(4) Uani 1 1 d . . .
H66 H 0.2698 0.9605 0.5860 0.082 Uiso 1 1 d R . .
C67 C 0.1487(10) 0.8979(7) 0.6277(6) 0.063(4) Uani 1 1 d . . .
H67 H 0.0948 0.9157 0.5948 0.076 Uiso 1 1 d R . .
C68 C 0.1229(9) 0.8465(6) 0.6795(5) 0.048(3) Uani 1 1 d . . .
H68 H 0.0517 0.8286 0.6824 0.057 Uiso 1 1 d R . .
C69 C 0.2014(8) 0.8208(6) 0.7277(5) 0.038(3) Uani 1 1 d . . .
C70 C 0.1890(7) 0.7661(6) 0.7888(5) 0.035(2) Uani 1 1 d . . .
C71 C 0.3034(7) 0.7627(5) 0.8197(4) 0.025(2) Uani 1 1 d . . .
C72 C 0.3493(7) 0.7196(5) 0.8734(4) 0.026(2) Uiso 1 1 d . . .
H72 H 0.3050 0.6879 0.9010 0.031 Uiso 1 1 d R . .
C73 C 0.4604(7) 0.7204(5) 0.8894(4) 0.021(2) Uiso 1 1 d . . .
C74 C 0.5138(7) 0.6685(5) 0.9460(4) 0.0200(19) Uiso 1 1 d . . .
C75 C 0.4574(7) 0.6248(5) 0.9920(4) 0.030(2) Uani 1 1 d . . .
H75 H 0.3788 0.6274 0.9884 0.035 Uiso 1 1 d R . .
C76 C 0.5147(8) 0.5770(5) 1.0435(4) 0.029(2) Uani 1 1 d . . .
C77 C 0.6284(7) 0.5751(6) 1.0480(5) 0.029(2) Uani 1 1 d . . .
H77 H 0.6699 0.5440 1.0831 0.035 Uiso 1 1 d R . .
C78 C 0.6812(7) 0.6203(5) 0.9992(4) 0.024(2) Uani 1 1 d . . .
H78 H 0.7600 0.6177 1.0014 0.029 Uiso 1 1 d R . .
C79 C 0.1739(7) 0.6782(6) 0.7787(5) 0.035(2) Uani 1 1 d . . .
H79A H 0.1699 0.6451 0.8206 0.042 Uiso 1 1 d R . .
H79B H 0.1015 0.6804 0.7567 0.042 Uiso 1 1 d R . .
C80 C 0.2655(8) 0.6335(6) 0.7412(5) 0.040(3) Uani 1 1 d . . .
H80A H 0.3394 0.6373 0.7594 0.049 Uiso 1 1 d R . .
H80B H 0.2623 0.6608 0.6970 0.049 Uiso 1 1 d R . .
C81 C 0.2514(8) 0.5420(7) 0.7422(6) 0.051(3) Uani 1 1 d . . .
H81A H 0.1773 0.5379 0.7245 0.061 Uiso 1 1 d R . .
H81B H 0.2562 0.5141 0.7863 0.061 Uiso 1 1 d R . .
C82 C 0.3432(11) 0.5000(8) 0.7030(7) 0.079(4) Uani 1 1 d . . .
H82A H 0.4171 0.5073 0.7194 0.095 Uiso 1 1 d R . .
H82B H 0.3358 0.5266 0.6586 0.095 Uiso 1 1 d R . .
C83 C 0.3366(13) 0.4048(8) 0.7058(9) 0.108(6) Uani 1 1 d . . .
H83A H 0.2607 0.3977 0.6924 0.130 Uiso 1 1 d R . .
H83B H 0.3488 0.3779 0.7500 0.130 Uiso 1 1 d R . .
C84 C 0.4254(14) 0.3602(11) 0.6621(9) 0.128(7) Uani 1 1 d . . .
H84A H 0.4836 0.3244 0.6886 0.192 Uiso 1 1 d R . .
H84B H 0.4592 0.4018 0.6343 0.192 Uiso 1 1 d R . .
H84C H 0.3882 0.3267 0.6364 0.192 Uiso 1 1 d R . .
C85 C 0.0952(7) 0.8007(6) 0.8286(5) 0.035(2) Uani 1 1 d . . .
H85A H 0.0955 0.7636 0.8690 0.042 Uiso 1 1 d R . .
H85B H 0.0237 0.7999 0.8064 0.042 Uiso 1 1 d R . .
C86 C 0.0988(9) 0.8878(6) 0.8434(6) 0.050(3) Uani 1 1 d . E .
H86A H 0.1703 0.8885 0.8655 0.060 Uiso 1 1 d R . .
H86B H 0.0986 0.9248 0.8029 0.060 Uiso 1 1 d R . .
C87 C 0.0072(10) 0.9225(8) 0.8823(8) 0.081(5) Uani 1 1 d D . .
H87A H 0.0016 0.8838 0.9214 0.097 Uiso 0.50 1 d PR D 1
H87B H -0.0642 0.9290 0.8585 0.097 Uiso 0.50 1 d PR D 1
H87C H 0.0184 0.8903 0.9249 0.097 Uiso 0.50 1 d PR D 1
H87D H -0.0621 0.9082 0.8648 0.097 Uiso 0.50 1 d PR D 1
C88 C 0.025(2) 1.0053(13) 0.899(2) 0.088(7) Uiso 0.50 1 d PD E 1
H88A H 0.0748 0.9944 0.9373 0.105 Uiso 0.50 1 d PR E 1
H88B H 0.0673 1.0315 0.8645 0.105 Uiso 0.50 1 d PR E 1
C89 C -0.069(2) 1.0692(15) 0.9113(15) 0.087(9) Uiso 0.50 1 d PD E 1
H89A H -0.1160 1.0830 0.8725 0.104 Uiso 0.50 1 d PR E 1
H89B H -0.1141 1.0419 0.9442 0.104 Uiso 0.50 1 d PR E 1
C90 C -0.049(2) 1.1473(15) 0.9337(14) 0.085(9) Uiso 0.50 1 d PD E 1
H90A H -0.0190 1.1815 0.8986 0.127 Uiso 0.50 1 d PR E 1
H90B H 0.0043 1.1363 0.9693 0.127 Uiso 0.50 1 d PR E 1
H90C H -0.1198 1.1765 0.9470 0.127 Uiso 0.50 1 d PR E 1
C88B C -0.020(2) 1.0105(13) 0.8916(19) 0.088(7) Uiso 0.50 1 d PD E 2
H88C H -0.0580 1.0428 0.8535 0.105 Uiso 0.50 1 d PR E 2
H88D H -0.0714 1.0149 0.9275 0.105 Uiso 0.50 1 d PR E 2
C89B C 0.079(2) 1.0459(15) 0.9057(15) 0.088(9) Uiso 0.50 1 d PD E 2
H89C H 0.1304 1.0451 0.8695 0.106 Uiso 0.50 1 d PR E 2
H89D H 0.1192 1.0143 0.9437 0.106 Uiso 0.50 1 d PR E 2
C90B C 0.040(3) 1.1333(16) 0.9167(16) 0.102(11) Uiso 0.50 1 d PD E 2
H90D H -0.0047 1.1621 0.8803 0.152 Uiso 0.50 1 d PR E 2
H90E H 0.1046 1.1618 0.9223 0.152 Uiso 0.50 1 d PR E 2
H90F H -0.0051 1.1328 0.9548 0.152 Uiso 0.50 1 d PR E 2
C1S C 1.274(4) 1.136(3) 0.801(2) 0.089(14) Uiso 0.33 1 d P F 1
C2S C 1.271(4) 1.203(3) 0.816(2) 0.067(11) Uiso 0.33 1 d P F 1
C3S C 1.196(4) 1.225(3) 0.800(3) 0.088(15) Uiso 0.33 1 d P F 1
C4S C 1.190(7) 1.268(6) 0.831(5) 0.13(3) Uiso 0.25 1 d P F 1
C5S C 1.191(2) 1.2960(17) 0.8552(12) 0.045(6) Uiso 0.50 1 d P F 1
C6S C 1.1483(19) 1.3418(15) 0.8439(11) 0.048(6) Uiso 0.50 1 d P F 1

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
Ir 0.01918(19) 0.02237(19) 0.0325(2) -0.00059(14) -0.00537(15) -0.00434(13)
O1 0.023(3) 0.033(4) 0.040(4) -0.002(3) -0.013(3) 0.005(3)
O2 0.057(5) 0.038(4) 0.051(5) -0.014(4) 0.021(4) -0.011(4)
O3 0.036(4) 0.041(4) 0.040(5) 0.017(3) -0.006(4) -0.009(3)
N1 0.041(5) 0.017(4) 0.040(5) -0.007(4) -0.002(4) -0.007(4)
N2 0.025(4) 0.028(5) 0.042(6) -0.001(4) 0.003(4) -0.006(4)
C01 0.029(6) 0.043(6) 0.057(8) -0.001(5) -0.019(6) -0.006(5)
C02 0.048(7) 0.036(6) 0.050(8) -0.019(5) 0.006(6) -0.007(5)
C03 0.032(6) 0.051(6) 0.025(6) 0.017(5) -0.006(5) -0.019(5)
C1 0.026(5) 0.029(5) 0.021(6) 0.010(4) -0.009(5) -0.017(4)
C2 0.016(5) 0.030(5) 0.032(6) -0.004(4) -0.001(5) -0.007(4)
C3 0.033(6) 0.034(6) 0.039(7) -0.007(5) -0.008(5) -0.017(5)
C10 0.042(7) 0.063(8) 0.051(8) -0.032(6) -0.014(6) 0.000(6)
C11 0.037(6) 0.034(6) 0.029(6) -0.012(4) -0.008(5) 0.002(5)
C12 0.031(5) 0.023(5) 0.041(7) -0.005(4) 0.002(5) -0.006(4)
C13 0.024(5) 0.017(5) 0.038(6) -0.005(4) -0.009(5) -0.002(4)
C14 0.019(5) 0.030(5) 0.026(6) -0.009(4) 0.000(4) -0.013(4)
C15 0.027(5) 0.026(5) 0.028(6) -0.002(4) -0.003(5) 0.005(4)
C16 0.013(5) 0.031(5) 0.029(6) 0.002(4) -0.004(4) -0.002(4)
C17 0.015(5) 0.038(6) 0.030(6) 0.004(4) -0.007(5) -0.006(4)
C18 0.024(5) 0.030(5) 0.028(6) -0.008(4) 0.001(5) -0.013(4)
C19 0.038(6) 0.071(8) 0.049(8) -0.024(6) 0.003(6) -0.011(6)
C20 0.044(7) 0.064(8) 0.052(8) -0.011(6) -0.008(6) -0.004(6)
C21 0.048(7) 0.077(9) 0.052(8) -0.032(7) 0.007(7) 0.005(7)
C22 0.068(9) 0.081(10) 0.056(9) -0.009(7) 0.006(8) -0.007(8)
C23 0.088(11) 0.081(10) 0.068(10) -0.017(8) 0.030(9) -0.007(8)
C24 0.140(17) 0.104(14) 0.18(2) -0.012(13) 0.062(16) -0.042(13)
C25 0.053(7) 0.044(7) 0.075(9) -0.038(6) 0.019(7) -0.008(6)
C31 0.009(5) 0.038(6) 0.046(7) -0.004(5) -0.001(5) -0.006(4)
C32 0.012(5) 0.033(5) 0.041(7) -0.005(5) 0.007(5) -0.002(4)
C33 0.026(5) 0.031(6) 0.036(7) 0.004(5) -0.006(5) -0.009(4)
C34 0.026(5) 0.031(6) 0.047(7) -0.003(5) 0.001(5) -0.013(4)
C35 0.040(6) 0.045(7) 0.039(7) 0.007(5) -0.013(6) -0.008(5)
C36 0.059(7) 0.039(6) 0.037(7) -0.004(5) -0.016(6) -0.004(5)
C37 0.045(7) 0.070(9) 0.023(7) 0.002(6) -0.008(6) -0.008(6)
C38 0.040(6) 0.043(7) 0.040(7) 0.014(5) -0.012(6) -0.012(5)
C39 0.023(5) 0.034(6) 0.041(7) 0.004(5) -0.004(5) -0.004(4)
C40 0.029(6) 0.034(6) 0.059(8) 0.008(5) 0.006(6) -0.011(5)
C41 0.033(6) 0.028(6) 0.036(7) 0.000(4) 0.002(5) -0.003(4)
C42 0.030(5) 0.029(5) 0.040(7) -0.002(5) 0.003(5) -0.009(4)
C43 0.020(5) 0.030(6) 0.056(8) 0.001(5) -0.019(5) -0.004(4)
C44 0.022(5) 0.027(5) 0.033(6) -0.002(4) 0.003(5) -0.006(4)
C45 0.044(6) 0.026(6) 0.053(8) -0.001(5) 0.015(6) -0.008(5)
C46 0.029(6) 0.035(6) 0.050(8) -0.016(5) 0.011(5) -0.011(5)
C47 0.030(6) 0.044(7) 0.033(7) -0.016(5) 0.008(5) -0.011(5)
C48 0.028(5) 0.025(5) 0.037(7) 0.001(4) -0.007(5) -0.008(4)
C49 0.044(7) 0.042(7) 0.087(10) 0.028(6) 0.019(7) 0.007(6)
C50 0.034(7) 0.065(9) 0.127(14) 0.045(8) 0.007(8) 0.005(6)
C51 0.072(10) 0.102(12) 0.139(17) 0.059(11) -0.017(11) 0.022(9)
C62 0.028(5) 0.023(5) 0.035(6) 0.010(4) -0.001(5) -0.006(4)
C63 0.032(6) 0.033(6) 0.028(6) 0.010(4) -0.006(5) -0.012(5)
C65 0.033(6) 0.071(8) 0.036(7) 0.024(6) -0.007(6) -0.017(6)
C66 0.035(7) 0.096(10) 0.064(10) 0.036(7) -0.006(7) -0.015(7)
C67 0.046(7) 0.086(9) 0.047(8) 0.029(7) -0.029(7) -0.008(7)
C68 0.035(6) 0.061(7) 0.046(8) 0.015(6) -0.013(6) -0.023(5)
C69 0.027(5) 0.041(6) 0.045(7) 0.001(5) -0.015(5) -0.001(5)
C70 0.021(5) 0.045(6) 0.040(7) -0.001(5) -0.011(5) -0.014(4)
C71 0.019(5) 0.030(5) 0.024(6) 0.005(4) -0.004(4) -0.006(4)
C75 0.019(5) 0.037(6) 0.033(6) 0.004(4) -0.007(5) -0.012(4)
C76 0.040(6) 0.022(5) 0.025(6) 0.008(4) -0.002(5) -0.014(4)
C77 0.017(5) 0.036(6) 0.033(6) -0.003(5) -0.008(5) 0.001(4)
C78 0.014(4) 0.027(5) 0.025(6) 0.006(4) -0.010(4) 0.006(4)
C79 0.018(5) 0.049(6) 0.042(7) -0.010(5) -0.004(5) -0.010(5)
C80 0.045(6) 0.040(6) 0.037(7) -0.007(5) -0.003(6) -0.006(5)
C81 0.034(6) 0.058(7) 0.063(9) -0.025(6) -0.011(6) 0.006(5)
C82 0.080(10) 0.074(10) 0.084(11) -0.023(8) -0.031(9) -0.002(8)
C83 0.098(12) 0.061(10) 0.171(19) -0.037(10) -0.032(13) -0.009(9)
C84 0.120(15) 0.122(15) 0.144(19) -0.058(13) -0.001(14) 0.015(12)
C85 0.022(5) 0.045(6) 0.034(6) 0.007(5) -0.002(5) -0.008(5)
C86 0.051(7) 0.042(7) 0.057(8) -0.003(6) -0.007(6) -0.010(6)
C87 0.052(8) 0.082(10) 0.120(14) -0.065(9) -0.007(9) -0.001(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
Ir C1 1.975(10) . ?
Ir C31 1.994(10) . ?
Ir C61 2.012(9) . ?
Ir N1 2.089(8) . ?
Ir N2 2.134(8) . ?
Ir N3 2.134(8) . ?
O1 C16 1.339(9) . ?
O1 C01 1.423(11) . ?
O2 C46 1.352(11) . ?
O2 C02 1.414(12) . ?
O3 C76 1.382(11) . ?
O3 C03 1.431(10) . ?
N1 C14 1.354(10) . ?
N1 C18 1.360(11) . ?
N2 C48 1.347(12) . ?
N2 C44 1.350(11) . ?
N3 C78 1.331(10) . ?
N3 C74 1.362(10) . ?
C1 C2 1.382(12) . ?
C1 C13 1.471(11) . ?
C2 C3 1.388(13) . ?
C3 C4B 1.38(5) . ?
C3 C11 1.431(12) . ?
C3 C4 1.503(19) . ?
C4 C9 1.33(2) . ?
C4 C5 1.37(2) . ?
C5 C6 1.37(2) . ?
C6 C7 1.40(2) . ?
C7 C8 1.40(2) . ?
C8 C9 1.38(2) . ?
C9 C10 1.620(19) . ?
C4B C9B 1.44(7) . ?
C4B C5B 1.46(6) . ?
C5B C6B 1.37(6) . ?
C6B C7B 1.29(6) . ?
C7B C8B 1.43(6) . ?
C8B C9B 1.42(6) . ?
C9B C10 1.44(4) . ?
C10 C11 1.510(13) . ?
C10 C19 1.557(15) . ?
C10 C25 1.580(15) . ?
C11 C12 1.345(12) . ?
C12 C13 1.410(12) . ?
C13 C14 1.466(12) . ?
C14 C15 1.398(11) . ?
C15 C16 1.397(12) . ?
C16 C17 1.375(12) . ?
C17 C18 1.415(11) . ?
C19 C20 1.508(15) . ?
C20 C21 1.474(15) . ?
C21 C22 1.485(16) . ?
C22 C23 1.505(17) . ?
C23 C24 1.450(18) . ?
C25 C26 1.500(17) . ?
C25 C26B 1.528(19) . ?
C26 C27 1.51(2) . ?
C27 C28 1.503(16) . ?
C28 C29 1.513(15) . ?
C29 C30 1.527(16) . ?
C26B C27B 1.53(2) . ?
C27B C28B 1.518(17) . ?
C28B C29B 1.509(17) . ?
C29B C30B 1.527(18) . ?
C31 C32 1.407(13) . ?
C31 C43 1.455(13) . ?
C32 C33 1.389(13) . ?
C33 C41 1.401(12) . ?
C33 C34 1.452(14) . ?
C34 C35 1.372(13) . ?
C34 C39 1.385(12) . ?
C35 C36 1.387(14) . ?
C36 C37 1.371(14) . ?
C37 C38 1.383(15) . ?
C38 C39 1.375(14) . ?
C39 C40 1.521(15) . ?
C40 C55B 1.41(4) . ?
C40 C49 1.549(13) . ?
C40 C41 1.562(14) . ?
C40 C55 1.61(3) . ?
C41 C42 1.376(13) . ?
C42 C43 1.418(13) . ?
C43 C44 1.453(14) . ?
C44 C45 1.407(12) . ?
C45 C46 1.358(14) . ?
C46 C47 1.375(14) . ?
C47 C48 1.364(12) . ?
C49 C50 1.497(16) . ?
C50 C51 1.564(15) . ?
C51 C52 1.525(16) . ?
C51 C52B 1.575(17) . ?
C52 C53 1.559(17) . ?
C53 C54 1.561(18) . ?
C55 C56 1.49(3) . ?
C56 C57 1.57(2) . ?
C57 C58 1.57(2) . ?
C58 C59 1.51(2) . ?
C59 C60 1.31(2) . ?
C52B C53B 1.560(16) . ?
C53B C54B 1.564(18) . ?
C55B C56B 1.56(5) . ?
C56B C57B 1.47(5) . ?
C57B C58B 1.66(4) . ?
C58B C59B 1.42(4) . ?
C59B C60B 1.31(4) . ?
C61 C62 1.423(12) . ?
C61 C73 1.427(12) . ?
C62 C63 1.389(12) . ?
C63 C64 1.434(13) . ?
C63 C71 1.437(13) . ?
C64 C69 1.394(13) . ?
C64 C65 1.401(13) . ?
C65 C66 1.368(14) . ?
C66 C67 1.394(15) . ?
C67 C68 1.366(15) . ?
C68 C69 1.385(13) . ?
C69 C70 1.504(14) . ?
C70 C85 1.508(13) . ?
C70 C71 1.527(12) . ?
C70 C79 1.530(12) . ?
C71 C72 1.344(12) . ?
C72 C73 1.391(11) . ?
C73 C74 1.478(11) . ?
C74 C75 1.378(12) . ?
C75 C76 1.389(12) . ?
C76 C77 1.376(12) . ?
C77 C78 1.407(13) . ?
C79 C80 1.527(13) . ?
C80 C81 1.539(13) . ?
C81 C82 1.530(16) . ?
C82 C83 1.577(17) . ?
C83 C84 1.59(2) . ?
C85 C86 1.518(13) . ?
C86 C87 1.478(15) . ?
C87 C88B 1.481(16) . ?
C87 C88 1.505(16) . ?
C88 C89 1.481(17) . ?
C89 C90 1.481(17) . ?
C88B C89B 1.455(17) . ?
C89B C90B 1.499(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ir C31 91.9(4) . . ?
C1 Ir C61 93.0(4) . . ?
C31 Ir C61 92.3(4) . . ?
C1 Ir N1 79.5(3) . . ?
C31 Ir N1 98.0(3) . . ?
C61 Ir N1 167.4(3) . . ?
C1 Ir N2 170.6(4) . . ?
C31 Ir N2 79.9(4) . . ?
C61 Ir N2 92.0(3) . . ?
N1 Ir N2 96.9(3) . . ?
C1 Ir N3 93.6(3) . . ?
C31 Ir N3 170.8(3) . . ?
C61 Ir N3 80.0(3) . . ?
N1 Ir N3 90.3(3) . . ?
N2 Ir N3 95.1(3) . . ?
C16 O1 C01 116.6(7) . . ?
C46 O2 C02 117.3(8) . . ?
C76 O3 C03 117.1(7) . . ?
C14 N1 C18 117.4(8) . . ?
C14 N1 Ir 116.8(6) . . ?
C18 N1 Ir 125.2(6) . . ?
C48 N2 C44 118.7(8) . . ?
C48 N2 Ir 127.2(6) . . ?
C44 N2 Ir 114.1(7) . . ?
C78 N3 C74 118.4(8) . . ?
C78 N3 Ir 127.2(6) . . ?
C74 N3 Ir 114.3(5) . . ?
C2 C1 C13 114.1(8) . . ?
C2 C1 Ir 129.4(7) . . ?
C13 C1 Ir 116.1(6) . . ?
C1 C2 C3 124.4(9) . . ?
C4B C3 C2 138(2) . . ?
C4B C3 C11 101(2) . . ?
C2 C3 C11 119.2(9) . . ?
C2 C3 C4 131.1(10) . . ?
C11 C3 C4 109.4(10) . . ?
C9 C4 C5 123.6(16) . . ?
C9 C4 C3 107.7(13) . . ?
C5 C4 C3 128.6(14) . . ?
C4 C5 C6 115.9(15) . . ?
C5 C6 C7 121.6(15) . . ?
C6 C7 C8 120.8(16) . . ?
C9 C8 C7 115.5(15) . . ?
C4 C9 C8 122.6(15) . . ?
C4 C9 C10 112.9(13) . . ?
C8 C9 C10 124.5(14) . . ?
C3 C4B C9B 119(4) . . ?
C3 C4B C5B 128(4) . . ?
C9B C4B C5B 113(4) . . ?
C6B C5B C4B 119(4) . . ?
C7B C6B C5B 128(5) . . ?
C6B C7B C8B 118(5) . . ?
C9B C8B C7B 117(4) . . ?
C8B C9B C4B 125(4) . . ?
C8B C9B C10 133(4) . . ?
C4B C9B C10 102(3) . . ?
C9B C10 C11 105.6(18) . . ?
C9B C10 C19 120.0(19) . . ?
C11 C10 C19 115.3(9) . . ?
C9B C10 C25 93.6(19) . . ?
C11 C10 C25 110.9(10) . . ?
C19 C10 C25 109.2(8) . . ?
C11 C10 C9 99.1(9) . . ?
C19 C10 C9 108.8(11) . . ?
C25 C10 C9 113.1(10) . . ?
C12 C11 C3 120.0(9) . . ?
C12 C11 C10 129.4(9) . . ?
C3 C11 C10 110.6(9) . . ?
C11 C12 C13 120.4(8) . . ?
C12 C13 C14 124.7(8) . . ?
C12 C13 C1 121.9(8) . . ?
C14 C13 C1 113.5(8) . . ?
N1 C14 C15 121.6(8) . . ?
N1 C14 C13 113.5(7) . . ?
C15 C14 C13 124.7(8) . . ?
C16 C15 C14 121.0(8) . . ?
O1 C16 C17 125.9(8) . . ?
O1 C16 C15 116.6(8) . . ?
C17 C16 C15 117.5(8) . . ?
C16 C17 C18 119.3(9) . . ?
N1 C18 C17 122.8(8) . . ?
C20 C19 C10 117.0(9) . . ?
C21 C20 C19 113.8(9) . . ?
C20 C21 C22 116.4(10) . . ?
C21 C22 C23 115.8(11) . . ?
C24 C23 C22 118.7(12) . . ?
C26 C25 C10 111.1(10) . . ?
C26B C25 C10 121.8(12) . . ?
C25 C26 C27 108.1(13) . . ?
C28 C27 C26 116.5(16) . . ?
C27 C28 C29 115(2) . . ?
C28 C29 C30 108(2) . . ?
C25 C26B C27B 124.4(19) . . ?
C28B C27B C26B 118(2) . . ?
C29B C28B C27B 114(3) . . ?
C28B C29B C30B 116(3) . . ?
C32 C31 C43 115.4(9) . . ?
C32 C31 Ir 129.6(7) . . ?
C43 C31 Ir 115.0(7) . . ?
C33 C32 C31 123.2(9) . . ?
C32 C33 C41 119.5(10) . . ?
C32 C33 C34 132.5(9) . . ?
C41 C33 C34 108.0(8) . . ?
C35 C34 C39 121.2(10) . . ?
C35 C34 C33 128.7(9) . . ?
C39 C34 C33 110.1(9) . . ?
C34 C35 C36 118.9(10) . . ?
C37 C36 C35 120.3(10) . . ?
C36 C37 C38 120.4(11) . . ?
C39 C38 C37 119.8(10) . . ?
C38 C39 C34 119.4(10) . . ?
C38 C39 C40 129.3(9) . . ?
C34 C39 C40 111.3(9) . . ?
C55B C40 C39 118(2) . . ?
C55B C40 C49 102.9(18) . . ?
C39 C40 C49 111.1(10) . . ?
C55B C40 C41 114(2) . . ?
C39 C40 C41 99.9(8) . . ?
C49 C40 C41 112.0(8) . . ?
C39 C40 C55 111.2(11) . . ?
C49 C40 C55 115.4(12) . . ?
C41 C40 C55 106.0(11) . . ?
C42 C41 C33 120.9(9) . . ?
C42 C41 C40 128.4(9) . . ?
C33 C41 C40 110.6(9) . . ?
C41 C42 C43 119.7(9) . . ?
C42 C43 C44 124.1(9) . . ?
C42 C43 C31 121.0(10) . . ?
C44 C43 C31 114.9(8) . . ?
N2 C44 C45 118.4(9) . . ?
N2 C44 C43 115.7(8) . . ?
C45 C44 C43 125.7(9) . . ?
C46 C45 C44 122.3(9) . . ?
O2 C46 C45 116.1(9) . . ?
O2 C46 C47 125.8(10) . . ?
C45 C46 C47 118.1(9) . . ?
C48 C47 C46 118.5(10) . . ?
N2 C48 C47 124.0(9) . . ?
C50 C49 C40 115.1(9) . . ?
C49 C50 C51 113.8(11) . . ?
C52 C51 C50 123.1(15) . . ?
C50 C51 C52B 96.5(14) . . ?
C51 C52 C53 98.1(18) . . ?
C52 C53 C54 109(3) . . ?
C56 C55 C40 115.0(17) . . ?
C55 C56 C57 113.3(16) . . ?
C56 C57 C58 107.6(14) . . ?
C59 C58 C57 110.4(15) . . ?
C60 C59 C58 113.2(17) . . ?
C53B C52B C51 116.7(19) . . ?
C52B C53B C54B 121(3) . . ?
C40 C55B C56B 117(3) . . ?
C57B C56B C55B 120(3) . . ?
C56B C57B C58B 121(3) . . ?
C59B C58B C57B 135(3) . . ?
C60B C59B C58B 137(3) . . ?
C62 C61 C73 115.7(8) . . ?
C62 C61 Ir 128.6(7) . . ?
C73 C61 Ir 115.2(6) . . ?
C63 C62 C61 120.9(9) . . ?
C62 C63 C64 130.8(9) . . ?
C62 C63 C71 120.8(8) . . ?
C64 C63 C71 108.3(8) . . ?
C69 C64 C65 119.1(9) . . ?
C69 C64 C63 109.1(9) . . ?
C65 C64 C63 131.7(9) . . ?
C66 C65 C64 120.3(10) . . ?
C65 C66 C67 119.5(11) . . ?
C68 C67 C66 121.3(10) . . ?
C67 C68 C69 119.4(10) . . ?
C68 C69 C64 120.4(10) . . ?
C68 C69 C70 127.8(9) . . ?
C64 C69 C70 111.8(8) . . ?
C69 C70 C85 113.0(8) . . ?
C69 C70 C71 101.2(8) . . ?
C85 C70 C71 112.4(8) . . ?
C69 C70 C79 112.7(9) . . ?
C85 C70 C79 109.2(8) . . ?
C71 C70 C79 108.1(7) . . ?
C72 C71 C63 118.7(8) . . ?
C72 C71 C70 131.5(9) . . ?
C63 C71 C70 109.6(8) . . ?
C71 C72 C73 121.2(9) . . ?
C72 C73 C61 122.6(8) . . ?
C72 C73 C74 121.6(8) . . ?
C61 C73 C74 115.7(7) . . ?
N3 C74 C75 121.0(8) . . ?
N3 C74 C73 114.5(8) . . ?
C75 C74 C73 124.4(8) . . ?
C74 C75 C76 120.5(8) . . ?
C77 C76 O3 125.5(8) . . ?
C77 C76 C75 118.8(9) . . ?
O3 C76 C75 115.6(8) . . ?
C76 C77 C78 118.0(8) . . ?
N3 C78 C77 123.3(8) . . ?
C80 C79 C70 115.4(8) . . ?
C79 C80 C81 111.0(9) . . ?
C82 C81 C80 109.3(10) . . ?
C81 C82 C83 111.3(13) . . ?
C82 C83 C84 112.8(15) . . ?
C70 C85 C86 115.7(8) . . ?
C87 C86 C85 116.2(10) . . ?
C86 C87 C88B 125.5(18) . . ?
C86 C87 C88 111.7(16) . . ?
C89 C88 C87 122(2) . . ?
C90 C89 C88 121(2) . . ?
C89B C88B C87 112(2) . . ?
C88B C89B C90B 107(2) . . ?

_iucr_refine_instructions_details 
;
TITL 08srv378 in P-1 #2
CELL 0.71073 12.1104 16.493 21.339 82.453 89.826 81.814
ZERR 2 0.0026 0.004 0.005 0.03 0.03 0.03
LATT 1
SFAC C H N O Ir
UNIT 196 252 6 6 2
SADI C87 C88 C87 C88B C89B C88B C88 C89 C90 C89 C90B C89B
SADI C28 C27 C28B C27B C29B C30B C29 C30 C29 C28 C29B C28B
SADI C26B C27B C26 C27
SADI C26B C25 C26 C25
SADI C52B C51 C52 C51 C53 C52 C53B C52B C54 C53 C54B C53B
EADP C88 C88B
EADP C28B C28
EADP C26B C26
EADP C29 C29B
EADP C30 C30B
EADP C56B C58B
L.S. 10
PLAN 10
TEMP -153
fmap 2
acta
OMIT 1 1 0
REM <HKL>I:/andrei/papers/Bryce/AM_Ir/08srv378/08srv378.hkl</HKL>
WGHT 0.0394 0
FVAR 0.13896

Ir 5 0.69355 0.74629 0.87749 11.00000 0.01918 0.02237 0.03250 =
-0.00058 -0.00537 -0.00434
O1 4 1.14393 0.55561 0.98996 11.00000 0.02332 0.03340 0.03981 =
-0.00210 -0.01294 0.00495
O2 4 0.64874 1.06872 1.00547 11.00000 0.05670 0.03850 0.05074 =
-0.01432 0.02082 -0.01099
O3 4 0.44944 0.53854 1.08796 11.00000 0.03614 0.04134 0.03962 =
0.01689 -0.00638 -0.00886
N1 3 0.85511 0.69844 0.91016 11.00000 0.04093 0.01694 0.04040 =
-0.00713 -0.00161 -0.00727
N2 3 0.67317 0.85096 0.92774 11.00000 0.02449 0.02815 0.04209 =
-0.00080 0.00261 -0.00623
N3 3 0.62645 0.66637 0.95004 11.00000 0.02444
C01 1 1.18373 0.56953 1.04977 11.00000 0.02939 0.04337 0.05729 =
-0.00090 -0.01860 -0.00553
AFIX 7
H01a 2 1.12340 0.56897 1.08087 11.00000 -1.50000
H01b 2 1.21049 0.62365 1.04587 11.00000 -1.50000
H01c 2 1.24579 0.52609 1.06520 11.00000 -1.50000
AFIX 0
C02 1 0.62468 1.07063 1.07020 11.00000 0.04780 0.03646 0.04971 =
-0.01880 0.00614 -0.00685
AFIX 7
H02a 2 0.68239 1.03347 1.09608 11.00000 -1.50000
H02b 2 0.55185 1.05267 1.07913 11.00000 -1.50000
H02c 2 0.62312 1.12707 1.08031 11.00000 -1.50000
AFIX 0
C03 1 0.50367 0.49757 1.14532 11.00000 0.03243 0.05083 0.02523 =
0.01722 -0.00560 -0.01866
AFIX 7
H03a 2 0.44902 0.47460 1.17469 11.00000 -1.50000
H03b 2 0.54066 0.53649 1.16675 11.00000 -1.50000
H03c 2 0.56098 0.45159 1.13637 11.00000 -1.50000
AFIX 0
C1 1 0.73108 0.65856 0.82311 11.00000 0.02649 0.02899 0.02115 =
0.01071 -0.00870 -0.01745
C2 1 0.67332 0.64196 0.77161 11.00000 0.01647 0.03004 0.03160 =
-0.00369 -0.00058 -0.00655
AFIX 3
H2 2 0.60110 0.67217 0.76252 11.00000 -1.20000
AFIX 0
C3 1 0.71373 0.58421 0.73229 11.00000 0.03270 0.03442 0.03858 =
-0.00746 -0.00823 -0.01730
PART 1
C4 1 0.66923 0.56619 0.67070 10.75000 0.02738
C5 1 0.57350 0.60253 0.63839 10.75000 0.03526
AFIX 3
H5 2 0.52302 0.64456 0.65393 10.75000 -1.20000
AFIX 0
C6 1 0.55502 0.57467 0.58200 10.75000 0.05231
AFIX 3
H6 2 0.48904 0.59702 0.55817 10.75000 -1.20000
AFIX 0
C7 1 0.63111 0.51441 0.55870 10.75000 0.05700
AFIX 3
H7 2 0.61643 0.49696 0.51925 10.75000 -1.20000
AFIX 0
C8 1 0.72847 0.47937 0.59274 10.75000 0.05037
AFIX 3
H8 2 0.78048 0.43726 0.57842 10.75000 -1.20000
AFIX 0
C9 1 0.74339 0.50936 0.64924 10.75000 0.03851
PART 0
PART 2
C4B 1 0.67325 0.54395 0.68668 10.25000 0.03566
C5B 1 0.56878 0.56648 0.65065 10.25000 0.03035
AFIX 3
H5B 2 0.51332 0.60834 0.66237 10.25000 -1.20000
AFIX 0
C6B 1 0.55387 0.52804 0.59880 10.25000 0.04536
AFIX 3
H6B 2 0.48708 0.54838 0.57514 10.25000 -1.20000
AFIX 0
C7B 1 0.61797 0.46734 0.57879 10.25000 0.06135
AFIX 3
H7B 2 0.59749 0.44528 0.54227 10.25000 -1.20000
AFIX 0
C8B 1 0.71819 0.43454 0.61364 10.25000 0.04259
AFIX 43
H8B 2 0.76377 0.38589 0.60438 10.25000 -1.20000
AFIX 0
C9B 1 0.74642 0.47841 0.66299 10.25000 0.02130
PART 0
C10 1 0.84940 0.47833 0.69683 11.00000 0.04162 0.06314 0.05090 =
-0.03187 -0.01383 0.00035
C11 1 0.82090 0.53603 0.74574 11.00000 0.03668 0.03416 0.02858 =
-0.01208 -0.00813 0.00169
C12 1 0.88226 0.54831 0.79517 11.00000 0.03131 0.02249 0.04074 =
-0.00457 0.00171 -0.00634
AFIX 3
H12 2 0.95308 0.51589 0.80427 11.00000 -1.20000
AFIX 0
C13 1 0.84197 0.60894 0.83369 11.00000 0.02445 0.01713 0.03804 =
-0.00481 -0.00907 -0.00168
C14 1 0.90484 0.63059 0.88618 11.00000 0.01856 0.03051 0.02633 =
-0.00879 -0.00029 -0.01343
C15 1 1.00210 0.58355 0.91348 11.00000 0.02683 0.02612 0.02813 =
-0.00166 -0.00282 0.00476
AFIX 3
H15 2 1.03386 0.53547 0.89617 11.00000 -1.20000
AFIX 0
C16 1 1.05320 0.60603 0.96596 11.00000 0.01325 0.03121 0.02908 =
0.00207 -0.00367 -0.00250
C17 1 1.00494 0.67644 0.98915 11.00000 0.01505 0.03831 0.02951 =
0.00404 -0.00724 -0.00579
AFIX 3
H17 2 1.03632 0.69359 1.02512 11.00000 -1.20000
AFIX 0
C18 1 0.90804 0.72309 0.95895 11.00000 0.02383 0.03008 0.02842 =
-0.00761 0.00106 -0.01313
AFIX 3
H18 2 0.87881 0.77388 0.97326 11.00000 -1.20000
AFIX 0
C19 1 0.95841 0.48934 0.65977 11.00000 0.03753 0.07056 0.04887 =
-0.02416 0.00344 -0.01063
AFIX 3
H19a 2 1.02264 0.46770 0.68871 11.00000 -1.20000
H19b 2 0.96246 0.45439 0.62525 11.00000 -1.20000
AFIX 0
C20 1 0.97218 0.57589 0.63136 11.00000 0.04443 0.06370 0.05149 =
-0.01150 -0.00831 -0.00373
AFIX 3
H20a 2 0.90421 0.60063 0.60628 11.00000 -1.20000
H20b 2 0.97898 0.60955 0.66594 11.00000 -1.20000
AFIX 0
C21 1 1.06993 0.58004 0.59039 11.00000 0.04819 0.07718 0.05244 =
-0.03223 0.00712 0.00474
AFIX 3
H21a 2 1.05410 0.55826 0.55078 11.00000 -1.20000
H21b 2 1.13393 0.54276 0.61179 11.00000 -1.20000
AFIX 0
C22 1 1.10398 0.66306 0.57335 11.00000 0.06817 0.08153 0.05622 =
-0.00867 0.00572 -0.00692
AFIX 3
H22a 2 1.11358 0.68691 0.61286 11.00000 -1.20000
H22b 2 1.04245 0.69906 0.54864 11.00000 -1.20000
AFIX 0
C23 1 1.20942 0.66551 0.53601 11.00000 0.08826 0.08142 0.06808 =
-0.01671 0.03020 -0.00712
AFIX 3
H23a 2 1.26942 0.62694 0.56001 11.00000 -1.20000
H23b 2 1.19792 0.64341 0.49595 11.00000 -1.20000
AFIX 0
C24 1 1.24976 0.74415 0.51992 11.00000 0.13997 0.10344 0.17767 =
-0.01240 0.06188 -0.04191
AFIX 3
H24a 2 1.26593 0.76610 0.55887 11.00000 -1.50000
H24b 2 1.19282 0.78319 0.49492 11.00000 -1.50000
H24c 2 1.31800 0.73628 0.49531 11.00000 -1.50000
AFIX 0
C25 1 0.85521 0.38515 0.72732 11.00000 0.05288 0.04385 0.07482 =
-0.03799 0.01945 -0.00854
AFIX 3
H25a 2 0.85313 0.35179 0.69212 11.00000 -1.20000
H25b 2 0.92961 0.36881 0.74793 11.00000 -1.20000
AFIX 0
PART 1
C26 1 0.74706 0.36969 0.75779 10.60000 0.04115
AFIX 3
H26a 2 0.68374 0.39793 0.73022 10.60000 -1.20000
H26b 2 0.74067 0.39145 0.79893 10.60000 -1.20000
AFIX 0
C27 1 0.74443 0.27742 0.76688 10.60000 0.07118
AFIX 3
H27a 2 0.74377 0.25852 0.72473 10.60000 -1.20000
H27b 2 0.81476 0.25038 0.78864 10.60000 -1.20000
AFIX 0
C28 1 0.64923 0.24781 0.80442 10.60000 0.06924
AFIX 3
H28a 2 0.65067 0.18835 0.80116 10.60000 -1.20000
H28b 2 0.57846 0.27755 0.78472 10.60000 -1.20000
AFIX 0
C29 1 0.65053 0.25835 0.87382 10.60000 0.07204
AFIX 3
H29a 2 0.64980 0.31740 0.87835 10.60000 -1.20000
H29b 2 0.71852 0.22634 0.89520 10.60000 -1.20000
AFIX 0
C30 1 0.54683 0.22748 0.90362 10.60000 0.09487
AFIX 3
H30a 2 0.48084 0.26733 0.88958 10.60000 -1.50000
H30b 2 0.55370 0.22161 0.94979 10.60000 -1.50000
H30c 2 0.53921 0.17382 0.89041 10.60000 -1.50000
AFIX 0
PART 0
PART 2
C26B 1 0.77051 0.35746 0.77580 10.40000 0.04115
AFIX 3
H26c 2 0.69850 0.36455 0.75247 10.40000 -1.20000
H26d 2 0.76212 0.39830 0.80621 10.40000 -1.20000
AFIX 0
C27B 1 0.78119 0.27160 0.81444 10.40000 0.07077
AFIX 3
H27c 2 0.79416 0.22959 0.78507 10.40000 -1.20000
H27d 2 0.84913 0.26534 0.84133 10.40000 -1.20000
AFIX 0
C28B 1 0.68611 0.25221 0.85782 10.40000 0.06924
AFIX 3
H28c 2 0.70727 0.19623 0.88126 10.40000 -1.20000
H28d 2 0.67496 0.29167 0.88924 10.40000 -1.20000
AFIX 0
C29B 1 0.57629 0.25461 0.82393 10.40000 0.07204
AFIX 3
H29c 2 0.58928 0.21710 0.79122 10.40000 -1.20000
H29d 2 0.55478 0.31124 0.80173 10.40000 -1.20000
AFIX 0
C30B 1 0.47978 0.22957 0.86478 10.40000 0.09487
AFIX 3
H30d 2 0.41966 0.22116 0.83674 10.40000 -1.50000
H30e 2 0.45281 0.27396 0.88977 10.40000 -1.50000
H30f 2 0.50355 0.17840 0.89320 10.40000 -1.50000
AFIX 0
PART 0
C31 1 0.73274 0.83272 0.81010 11.00000 0.00945 0.03754 0.04564 =
-0.00390 -0.00145 -0.00630
C32 1 0.77327 0.82482 0.74900 11.00000 0.01243 0.03295 0.04139 =
-0.00548 0.00733 -0.00168
AFIX 3
H32 2 0.79108 0.77090 0.73734 11.00000 -1.20000
AFIX 0
C33 1 0.78844 0.89196 0.70491 11.00000 0.02600 0.03089 0.03627 =
0.00362 -0.00644 -0.00902
C34 1 0.82276 0.89860 0.63939 11.00000 0.02578 0.03056 0.04719 =
-0.00282 0.00068 -0.01254
C35 1 0.85358 0.83656 0.60309 11.00000 0.04018 0.04517 0.03876 =
0.00692 -0.01332 -0.00828
AFIX 3
H35 2 0.85705 0.78030 0.62074 11.00000 -1.20000
AFIX 0
C36 1 0.87910 0.85750 0.54015 11.00000 0.05872 0.03874 0.03682 =
-0.00396 -0.01646 -0.00452
AFIX 3
H36 2 0.89942 0.81530 0.51424 11.00000 -1.20000
AFIX 0
C37 1 0.87523 0.93883 0.51516 11.00000 0.04539 0.06988 0.02273 =
0.00205 -0.00766 -0.00842
AFIX 3
H37 2 0.89486 0.95261 0.47234 11.00000 -1.20000
AFIX 0
C38 1 0.84316 1.00092 0.55195 11.00000 0.04009 0.04331 0.04041 =
0.01396 -0.01151 -0.01212
AFIX 3
H38 2 0.83844 1.05725 0.53417 11.00000 -1.20000
AFIX 0
C39 1 0.81761 0.98096 0.61440 11.00000 0.02262 0.03394 0.04058 =
0.00433 -0.00381 -0.00418
C40 1 0.78140 1.03768 0.66372 11.00000 0.02873 0.03415 0.05956 =
0.00816 0.00567 -0.01056
C41 1 0.76607 0.97196 0.72160 11.00000 0.03323 0.02782 0.03552 =
-0.00028 0.00196 -0.00275
C42 1 0.73106 0.98486 0.78137 11.00000 0.02972 0.02900 0.04003 =
-0.00163 0.00308 -0.00925
AFIX 3
H42 2 0.71671 1.03942 0.79215 11.00000 -1.20000
AFIX 0
C43 1 0.71648 0.91634 0.82667 11.00000 0.01965 0.03038 0.05607 =
0.00113 -0.01953 -0.00419
C44 1 0.68524 0.92276 0.89183 11.00000 0.02196 0.02699 0.03253 =
-0.00208 0.00299 -0.00623
C45 1 0.67744 0.99485 0.92119 11.00000 0.04426 0.02553 0.05278 =
-0.00077 0.01473 -0.00806
AFIX 3
H45 2 0.68903 1.04517 0.89658 11.00000 -1.20000
AFIX 0
C46 1 0.65352 0.99514 0.98337 11.00000 0.02873 0.03481 0.05003 =
-0.01641 0.01085 -0.01111
C47 1 0.63774 0.92164 1.01836 11.00000 0.02979 0.04442 0.03340 =
-0.01560 0.00843 -0.01069
AFIX 3
H47 2 0.62015 0.91920 1.06191 11.00000 -1.20000
AFIX 0
C48 1 0.64781 0.85224 0.98912 11.00000 0.02774 0.02520 0.03691 =
0.00137 -0.00705 -0.00826
AFIX 3
H48 2 0.63640 0.80178 1.01358 11.00000 -1.20000
AFIX 0
C49 1 0.67066 1.09447 0.64360 11.00000 0.04356 0.04198 0.08673 =
0.02840 0.01878 0.00676
AFIX 3
H49a 2 0.65023 1.13011 0.67693 11.00000 -1.20000
H49b 2 0.68320 1.13100 0.60437 11.00000 -1.20000
AFIX 0
PART 1
C50 1 0.57430 1.05036 0.63211 11.00000 0.03430 0.06466 0.12715 =
0.04469 0.00714 0.00473
AFIX 3
H50a 2 0.55778 1.01696 0.67216 11.00000 -1.20000
H50b 2 0.59611 1.01186 0.60086 11.00000 -1.20000
AFIX 0
PART 0
C51 1 0.46486 1.10947 0.60986 11.00000 0.07230 0.10205 0.13944 =
0.05891 -0.01676 0.02189
PART 1
AFIX 3
H51a 2 0.40972 1.07365 0.60042 10.50000 -1.20000
H51b 2 0.43912 1.13867 0.64608 10.50000 -1.20000
PART 0
PART 2
H51c 2 0.51005 1.07650 0.63742 10.50000 -1.20000
H51d 2 0.40432 1.13829 0.62281 10.50000 -1.20000
AFIX 0
PART 0
PART 1
C52 1 0.46018 1.17758 0.55376 10.50000 0.05964
AFIX 3
H52a 2 0.52683 1.20609 0.55346 10.50000 -1.20000
H52b 2 0.39269 1.21888 0.55526 10.50000 -1.20000
AFIX 0
C53 1 0.46669 1.12186 0.49980 10.50000 0.08542
AFIX 3
H53a 2 0.40933 1.08441 0.50484 10.50000 -1.20000
H53b 2 0.53988 1.08823 0.49473 10.50000 -1.20000
AFIX 0
C54 1 0.44186 1.17777 0.43502 10.50000 0.13158
AFIX 33
H54a 2 0.36789 1.21061 0.43588 10.50000 -1.50000
H54b 2 0.44370 1.14297 0.40106 10.50000 -1.50000
H54c 2 0.49840 1.21480 0.42748 10.50000 -1.50000
AFIX 0
C55 1 0.88184 1.08412 0.68274 10.67000 0.04967
AFIX 3
H55a 2 0.86069 1.10883 0.72169 10.67000 -1.20000
H55b 2 0.94892 1.04260 0.69301 10.67000 -1.20000
AFIX 0
C56 1 0.90982 1.15127 0.63377 10.67000 0.06043
AFIX 3
H56a 2 0.84847 1.19831 0.63003 10.67000 -1.20000
H56b 2 0.91563 1.12984 0.59249 10.67000 -1.20000
AFIX 0
C57 1 1.02182 1.18318 0.64832 10.67000 0.04872
AFIX 3
H57a 2 1.08574 1.13934 0.64508 10.67000 -1.20000
H57b 2 1.02153 1.19821 0.69174 10.67000 -1.20000
AFIX 0
C58 1 1.03238 1.26065 0.59828 10.67000 0.06878
AFIX 3
H58a 2 1.02394 1.24741 0.55477 10.67000 -1.20000
H58b 2 0.97343 1.30673 0.60484 10.67000 -1.20000
AFIX 0
C59 1 1.14608 1.28720 0.60343 10.67000 0.05859
AFIX 3
H59a 2 1.14935 1.31040 0.64376 10.67000 -1.20000
H59b 2 1.20432 1.23831 0.60496 10.67000 -1.20000
AFIX 0
C60 1 1.16520 1.34445 0.55796 10.67000 0.06326
AFIX 3
H60a 2 1.10963 1.39384 0.55791 10.67000 -1.50000
H60b 2 1.15972 1.32179 0.51804 10.67000 -1.50000
H60c 2 1.24007 1.35919 0.56259 10.67000 -1.50000
AFIX 0
PART 0
PART 2
C52B 1 0.49362 1.12194 0.53748 10.50000 0.09345
AFIX 3
H52c 2 0.56707 1.14123 0.53092 10.50000 -1.20000
H52d 2 0.49894 1.06700 0.52285 10.50000 -1.20000
AFIX 0
C53B 1 0.40463 1.17822 0.49242 10.50000 0.07367
AFIX 3
H53c 2 0.33114 1.15843 0.49553 10.50000 -1.20000
H53d 2 0.39704 1.23383 0.50606 10.50000 -1.20000
AFIX 0
C54B 1 0.42825 1.20128 0.42063 10.50000 0.09830
AFIX 33
H54d 2 0.49244 1.23156 0.41619 10.50000 -1.50000
H54e 2 0.36259 1.23603 0.40001 10.50000 -1.50000
H54f 2 0.44450 1.15071 0.40075 10.50000 -1.50000
AFIX 0
C55B 1 0.85300 1.09425 0.67607 10.33000 0.03861
AFIX 3
H55c 2 0.82398 1.12207 0.71238 10.33000 -1.20000
H55d 2 0.85008 1.13735 0.63891 10.33000 -1.20000
AFIX 0
C56B 1 0.97845 1.05978 0.68982 10.33000 0.06192
AFIX 3
H56c 2 0.98057 1.01471 0.72555 10.33000 -1.20000
H56d 2 1.00780 1.03413 0.65261 10.33000 -1.20000
AFIX 0
C57B 1 1.05620 1.11474 0.70587 10.33000 0.05638
AFIX 3
H57c 2 1.02360 1.14381 0.74082 10.33000 -1.20000
H57d 2 1.05840 1.15724 0.66871 10.33000 -1.20000
AFIX 0
C58B 1 1.18831 1.07800 0.72578 10.33000 0.06192
AFIX 3
H58c 2 1.18339 1.02146 0.74680 10.33000 -1.20000
H58d 2 1.22482 1.07052 0.68496 10.33000 -1.20000
AFIX 0
C59B 1 1.27144 1.10431 0.76136 10.33000 0.03615
AFIX 3
H59c 2 1.26917 1.16297 0.74328 10.33000 -1.20000
H59d 2 1.23713 1.10581 0.80344 10.33000 -1.20000
AFIX 0
C60B 1 1.37736 1.08030 0.77555 10.33000 0.04903
AFIX 3
H60d 2 1.42087 1.08545 0.73680 10.33000 -1.50000
H60e 2 1.38837 1.02258 0.79528 10.33000 -1.50000
H60f 2 1.40212 1.11524 0.80494 10.33000 -1.50000
AFIX 0
PART 0
C61 1 0.53188 0.76640 0.85040 11.00000 0.03055
C62 1 0.48190 0.81287 0.79414 11.00000 0.02805 0.02260 0.03535 =
0.01016 -0.00050 -0.00588
AFIX 3
H62 2 0.52507 0.84543 0.76658 11.00000 -1.20000
AFIX 0
C63 1 0.37086 0.81126 0.77894 11.00000 0.03172 0.03286 0.02837 =
0.01054 -0.00598 -0.01199
C64 1 0.30565 0.84752 0.72371 11.00000 0.03233
C65 1 0.33070 0.89938 0.66973 11.00000 0.03344 0.07118 0.03639 =
0.02432 -0.00737 -0.01704
AFIX 3
H65 2 0.40192 0.91723 0.66621 11.00000 -1.20000
AFIX 0
C66 1 0.25270 0.92507 0.62243 11.00000 0.03506 0.09620 0.06387 =
0.03570 -0.00607 -0.01496
AFIX 3
H66 2 0.26978 0.96046 0.58600 11.00000 -1.20000
AFIX 0
C67 1 0.14876 0.89795 0.62772 11.00000 0.04575 0.08630 0.04725 =
0.02948 -0.02931 -0.00841
AFIX 3
H67 2 0.09480 0.91574 0.59474 11.00000 -1.20000
AFIX 0
C68 1 0.12289 0.84650 0.67950 11.00000 0.03500 0.06110 0.04626 =
0.01529 -0.01348 -0.02276
AFIX 3
H68 2 0.05166 0.82861 0.68243 11.00000 -1.20000
AFIX 0
C69 1 0.20139 0.82080 0.72770 11.00000 0.02718 0.04065 0.04496 =
0.00085 -0.01468 -0.00129
C70 1 0.18903 0.76611 0.78876 11.00000 0.02055 0.04459 0.04020 =
-0.00078 -0.01055 -0.01395
C71 1 0.30336 0.76271 0.81973 11.00000 0.01942 0.03014 0.02395 =
0.00516 -0.00443 -0.00586
C72 1 0.34926 0.71958 0.87343 11.00000 0.02557
AFIX 3
H72 2 0.30504 0.68792 0.90102 11.00000 -1.20000
AFIX 0
C73 1 0.46038 0.72039 0.88942 11.00000 0.02065
C74 1 0.51382 0.66850 0.94602 11.00000 0.02005
C75 1 0.45743 0.62478 0.99199 11.00000 0.01874 0.03672 0.03340 =
0.00356 -0.00751 -0.01238
AFIX 3
H75 2 0.37878 0.62736 0.98838 11.00000 -1.20000
AFIX 0
C76 1 0.51473 0.57702 1.04346 11.00000 0.03985 0.02160 0.02499 =
0.00763 -0.00198 -0.01416
C77 1 0.62838 0.57506 1.04804 11.00000 0.01656 0.03586 0.03271 =
-0.00293 -0.00790 0.00132
AFIX 3
H77 2 0.66995 0.54402 1.08306 11.00000 -1.20000
AFIX 0
C78 1 0.68123 0.62029 0.99923 11.00000 0.01405 0.02741 0.02537 =
0.00586 -0.00964 0.00617
AFIX 3
H78 2 0.76002 0.61775 1.00142 11.00000 -1.20000
AFIX 0
C79 1 0.17387 0.67819 0.77870 11.00000 0.01750 0.04894 0.04190 =
-0.01000 -0.00412 -0.00997
AFIX 3
H79a 2 0.16987 0.64507 0.82063 11.00000 -1.20000
H79b 2 0.10148 0.68037 0.75666 11.00000 -1.20000
AFIX 0
C80 1 0.26547 0.63348 0.74122 11.00000 0.04518 0.03972 0.03704 =
-0.00652 -0.00296 -0.00623
AFIX 3
H80a 2 0.33937 0.63726 0.75942 11.00000 -1.20000
H80b 2 0.26234 0.66076 0.69695 11.00000 -1.20000
AFIX 0
C81 1 0.25140 0.54201 0.74223 11.00000 0.03362 0.05771 0.06324 =
-0.02553 -0.01069 0.00607
AFIX 3
H81a 2 0.17728 0.53785 0.72451 11.00000 -1.20000
H81b 2 0.25622 0.51410 0.78634 11.00000 -1.20000
AFIX 0
C82 1 0.34322 0.50000 0.70307 11.00000 0.08024 0.07440 0.08422 =
-0.02350 -0.03136 -0.00173
AFIX 3
H82a 2 0.41706 0.50728 0.71947 11.00000 -1.20000
H82b 2 0.33582 0.52658 0.65861 11.00000 -1.20000
AFIX 0
C83 1 0.33654 0.40478 0.70585 11.00000 0.09858 0.06118 0.17125 =
-0.03720 -0.03191 -0.00891
AFIX 3
H83a 2 0.26069 0.39774 0.69241 11.00000 -1.20000
H83b 2 0.34873 0.37788 0.75004 11.00000 -1.20000
AFIX 0
C84 1 0.42538 0.36017 0.66209 11.00000 0.11987 0.12242 0.14362 =
-0.05793 -0.00120 0.01442
AFIX 3
H84a 2 0.48357 0.32441 0.68857 11.00000 -1.50000
H84b 2 0.45917 0.40177 0.63434 11.00000 -1.50000
H84c 2 0.38819 0.32673 0.63636 11.00000 -1.50000
AFIX 0
C85 1 0.09518 0.80069 0.82854 11.00000 0.02205 0.04554 0.03441 =
0.00682 -0.00214 -0.00816
AFIX 3
H85a 2 0.09553 0.76358 0.86899 11.00000 -1.20000
H85b 2 0.02369 0.79988 0.80642 11.00000 -1.20000
AFIX 0
C86 1 0.09877 0.88782 0.84338 11.00000 0.05111 0.04248 0.05683 =
-0.00307 -0.00714 -0.01032
AFIX 3
H86a 2 0.17027 0.88853 0.86553 11.00000 -1.20000
H86b 2 0.09866 0.92482 0.80289 11.00000 -1.20000
AFIX 0
C87 1 0.00722 0.92247 0.88233 11.00000 0.05220 0.08179 0.11986 =
-0.06496 -0.00749 -0.00094
PART 1
AFIX 3
H87a 2 0.00162 0.88379 0.92143 10.50000 -1.20000
H87b 2 -0.06423 0.92899 0.85853 10.50000 -1.20000
AFIX 0
AFIX 3
H87c 2 0.01840 0.89029 0.92493 10.50000 -1.20000
H87d 2 -0.06206 0.90824 0.86480 10.50000 -1.20000
AFIX 0
C88 1 0.02501 1.00534 0.89951 10.50000 0.08782
AFIX 3
H88a 2 0.07477 0.99440 0.93731 10.50000 -1.20000
H88b 2 0.06728 1.03151 0.86457 10.50000 -1.20000
AFIX 0
C89 1 -0.06892 1.06923 0.91133 10.50000 0.08679
AFIX 3
H89a 2 -0.11598 1.08298 0.87247 10.50000 -1.20000
H89b 2 -0.11408 1.04189 0.94422 10.50000 -1.20000
AFIX 0
C90 1 -0.04918 1.14730 0.93371 10.50000 0.08458
AFIX 3
H90a 2 -0.01905 1.18153 0.89854 10.50000 -1.50000
H90b 2 0.00425 1.13625 0.96926 10.50000 -1.50000
H90c 2 -0.11979 1.17652 0.94696 10.50000 -1.50000
AFIX 0
PART 0
PART 2
C88B 1 -0.01974 1.01049 0.89163 10.50000 0.08782
AFIX 3
H88c 2 -0.05802 1.04285 0.85347 10.50000 -1.20000
H88d 2 -0.07141 1.01486 0.92746 10.50000 -1.20000
AFIX 0
C89B 1 0.07931 1.04589 0.90575 10.50000 0.08842
AFIX 3
H89c 2 0.13045 1.04509 0.86948 10.50000 -1.20000
H89d 2 0.11928 1.01433 0.94366 10.50000 -1.20000
AFIX 0
C90B 1 0.04034 1.13324 0.91674 10.50000 0.10161
AFIX 3
H90d 2 -0.00473 1.16209 0.88030 10.50000 -1.50000
H90e 2 0.10458 1.16175 0.92233 10.50000 -1.50000
H90f 2 -0.00509 1.13280 0.95482 10.50000 -1.50000
AFIX 0
PART 0
PART 1
C1S 1 1.27411 1.13599 0.80081 10.33000 0.08845
C2S 1 1.27086 1.20329 0.81554 10.33000 0.06636
C3S 1 1.19539 1.22531 0.80009 10.33000 0.08682
C4S 1 1.19130 1.26744 0.83267 10.25000 0.12349
C5S 1 1.19037 1.29640 0.85510 10.50000 0.04582
C6S 1 1.14813 1.34196 0.84391 10.50000 0.04871
HKLF 4
END
;
#===END