# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Jitendra Bera'
_publ_contact_author_email       JBERA@IITK.AC.IN

_publ_section_title              
;
A Rare Unsupported Iridium(II) Dimer [IrCl2(CO)2]2
;
loop_
_publ_author_name
'Jitendra Bera'
'Moumita Majumdar'
'Sanjib K Patra'
'S M Wahidur Rahaman'
'Arup Sinha'

# Attachment 'cif.CIF'

##############################################################
# #
# Supporting Information #
# CIF files for compounds 4 and 5. #
# #
# #
##############################################################

data_compound4
_database_code_depnum_ccdc_archive 'CCDC 667831'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H16 Ir2 N4 O4, 2(B F4)'
_chemical_formula_sum            'C22 H16 B2 F8 Ir2 N4 O4'
_chemical_formula_weight         958.41

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'
B B 0.0013 0.0007 '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'
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'
O O 0.0106 0.0060 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbcn

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

_cell_length_a                   10.8097(7)
_cell_length_b                   32.184(2)
_cell_length_c                   19.7274(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6863.2(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3552
_exptl_absorpt_coefficient_mu    7.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3038
_exptl_absorpt_correction_T_max  0.3038
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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 APEX'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5861
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         24.71
_reflns_number_total             5861
_reflns_number_gt                4497
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  ciftab

_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. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0445P)^2^+0.0000P] 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_number_reflns         5861
_refine_ls_number_parameters     383
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.0900
_refine_ls_wR_factor_gt          0.0843
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_restrained_S_all      0.972
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.95276(3) 0.103583(10) 0.316489(16) 0.01830(10) Uani 1 1 d . . .
Ir2 Ir 0.37155(3) 0.075981(10) 0.739965(17) 0.02050(10) Uani 1 1 d . . .
F22 F 0.8926(4) 0.23141(14) 0.5272(2) 0.0235(11) Uani 1 1 d D . .
F11 F 0.9775(4) 0.23607(14) 0.3065(2) 0.0300(12) Uani 1 1 d D . .
F21 F 0.9849(4) 0.22399(15) 0.6301(2) 0.0266(12) Uani 1 1 d D . .
F23 F 1.0944(4) 0.24775(14) 0.5401(2) 0.0285(12) Uani 1 1 d D . .
F24 F 1.0313(4) 0.18008(14) 0.5438(3) 0.0291(12) Uani 1 1 d D . .
F31 F 0.0539(5) 0.06257(17) 0.7984(3) 0.0468(15) Uani 1 1 d D . .
N22 N 0.4031(6) 0.1298(2) 0.6804(3) 0.0183(15) Uani 1 1 d . . .
N12 N 1.0982(6) 0.1470(2) 0.3285(3) 0.0203(16) Uani 1 1 d . . .
F32 F 0.0891(5) 0.01283(15) 0.7193(3) 0.0387(14) Uani 1 1 d D . .
N21 N 0.6151(6) 0.1151(2) 0.6731(3) 0.0231(17) Uani 1 1 d . . .
N11 N 1.1571(6) 0.1550(2) 0.2137(3) 0.0155(15) Uani 1 1 d . . .
O1 O 1.1027(6) 0.0338(2) 0.3742(3) 0.0408(17) Uani 1 1 d . . .
O2 O 0.7245(6) 0.05173(19) 0.3078(4) 0.0457(19) Uani 1 1 d . . .
C11 C 1.1142(8) 0.1577(3) 0.3936(4) 0.031(2) Uani 1 1 d . . .
H11 H 1.0707 0.1425 0.4273 0.038 Uiso 1 1 calc R . .
O3 O 0.3314(6) 0.0010(2) 0.8266(4) 0.0463(19) Uani 1 1 d . . .
C24 C 0.5363(9) 0.1703(3) 0.6046(4) 0.028(2) Uani 1 1 d . . .
C25 C 0.5187(8) 0.1385(2) 0.6530(4) 0.023(2) Uani 1 1 d . . .
C18 C 1.2221(8) 0.1750(3) 0.1664(5) 0.026(2) Uani 1 1 d . . .
B2 B 1.0015(7) 0.2207(2) 0.5605(4) 0.020(2) Uani 1 1 d D . .
C27 C 0.3206(8) 0.1866(3) 0.6160(4) 0.025(2) Uani 1 1 d . . .
H27 H 0.2515 0.2035 0.6046 0.030 Uiso 1 1 calc R . .
C28 C 0.3070(8) 0.1542(3) 0.6631(5) 0.025(2) Uani 1 1 d . . .
C21 C 0.7267(8) 0.1214(3) 0.6436(4) 0.024(2) Uani 1 1 d . . .
H21 H 0.7936 0.1042 0.6572 0.028 Uiso 1 1 calc R . .
C1 C 1.0453(9) 0.0600(3) 0.3505(4) 0.027(2) Uani 1 1 d . . .
C26 C 0.4309(8) 0.1939(3) 0.5869(4) 0.026(2) Uani 1 1 d . . .
H26 H 0.4381 0.2153 0.5539 0.031 Uiso 1 1 calc R . .
C2 C 0.8146(9) 0.0698(3) 0.3119(5) 0.028(2) Uani 1 1 d . . .
C23 C 0.6527(8) 0.1763(3) 0.5766(4) 0.028(2) Uani 1 1 d . . .
H23 H 0.6655 0.1978 0.5444 0.034 Uiso 1 1 calc R . .
C22 C 0.7492(9) 0.1512(3) 0.5952(5) 0.033(2) Uani 1 1 d . . .
H22 H 0.8288 0.1542 0.5754 0.040 Uiso 1 1 calc R . .
C3 C 0.3428(8) 0.0301(3) 0.7931(5) 0.030(2) Uani 1 1 d . . .
B3 B 0.0000 0.0378(3) 0.7500 0.022(3) Uani 1 2 d SD . .
C19 C 1.2121(9) 0.1639(3) 0.0937(4) 0.036(2) Uani 1 1 d . . .
H19A H 1.1856 0.1349 0.0895 0.055 Uiso 1 1 calc R . .
H19B H 1.2928 0.1675 0.0718 0.055 Uiso 1 1 calc R . .
H19C H 1.1512 0.1821 0.0718 0.055 Uiso 1 1 calc R . .
C29 C 0.1859(9) 0.1471(3) 0.6949(5) 0.034(2) Uani 1 1 d . . .
H29A H 0.1774 0.1176 0.7065 0.051 Uiso 1 1 calc R . .
H29B H 0.1201 0.1550 0.6632 0.051 Uiso 1 1 calc R . .
H29C H 0.1793 0.1639 0.7362 0.051 Uiso 1 1 calc R . .
C12 C 1.1912(9) 0.1899(3) 0.4145(5) 0.036(2) Uani 1 1 d U . .
H12 H 1.1960 0.1974 0.4610 0.044 Uiso 1 1 calc R . .
C13 C 1.2592(8) 0.2103(3) 0.3676(5) 0.037(2) Uani 1 1 d U . .
H13 H 1.3132 0.2321 0.3809 0.045 Uiso 1 1 calc R . .
C14 C 1.2494(8) 0.1992(3) 0.3002(4) 0.025(2) Uani 1 1 d U . .
C15 C 1.1679(7) 0.1670(2) 0.2807(4) 0.0202(19) Uani 1 1 d U . .
C16 C 1.3171(8) 0.2199(3) 0.2482(5) 0.032(2) Uani 1 1 d U . .
H16 H 1.3715 0.2421 0.2588 0.038 Uiso 1 1 calc R . .
C17 C 1.3025(9) 0.2073(3) 0.1845(5) 0.033(2) Uani 1 1 d U . .
H17 H 1.3485 0.2208 0.1498 0.039 Uiso 1 1 calc R . .
O4 O 0.3321(7) 0.0243(2) 0.6161(3) 0.051(2) Uani 1 1 d . . .
C4 C 0.3443(9) 0.0442(3) 0.6624(5) 0.034(2) Uani 1 1 d . . .
F12 F 0.8971(5) 0.28651(15) 0.2373(2) 0.0364(13) Uani 1 1 d D . .
B1 B 1.0000 0.2613(4) 0.2500 0.035(4) Uani 1 2 d SD . .

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 0.02429(19) 0.01670(17) 0.01391(17) 0.00184(15) 0.00341(15) -0.00086(15)
Ir2 0.02178(19) 0.01765(17) 0.02207(19) 0.00109(15) 0.00037(16) -0.00391(15)
F22 0.020(3) 0.029(3) 0.021(3) -0.001(2) -0.002(2) -0.003(2)
F11 0.039(3) 0.021(3) 0.030(3) 0.008(2) 0.007(2) 0.003(2)
F21 0.030(3) 0.030(3) 0.019(3) 0.003(2) -0.002(2) 0.003(2)
F23 0.023(3) 0.033(3) 0.029(3) 0.005(2) 0.000(2) -0.007(2)
F24 0.024(3) 0.025(3) 0.038(3) -0.005(2) 0.010(2) 0.008(2)
F31 0.045(4) 0.052(4) 0.043(3) -0.021(3) 0.010(3) -0.016(3)
N22 0.015(4) 0.016(3) 0.024(4) -0.003(3) -0.006(3) -0.003(3)
N12 0.020(4) 0.025(4) 0.016(4) -0.001(3) 0.001(3) 0.002(3)
F32 0.033(3) 0.031(3) 0.051(4) -0.011(3) 0.005(3) 0.002(2)
N21 0.022(4) 0.028(4) 0.019(4) -0.008(3) 0.007(3) 0.002(3)
N11 0.017(4) 0.019(4) 0.011(3) 0.003(3) 0.003(3) 0.004(3)
O1 0.043(4) 0.034(4) 0.046(4) 0.003(4) -0.005(4) 0.011(3)
O2 0.030(4) 0.028(4) 0.079(6) -0.005(4) 0.006(4) -0.008(3)
C11 0.034(6) 0.042(6) 0.019(5) -0.006(5) 0.011(4) 0.003(5)
O3 0.044(4) 0.045(4) 0.050(5) 0.021(4) -0.007(4) -0.015(4)
C24 0.039(6) 0.034(5) 0.013(4) -0.007(4) -0.010(4) -0.007(5)
C25 0.034(6) 0.013(4) 0.021(5) -0.001(4) 0.000(4) -0.010(4)
C18 0.016(5) 0.032(5) 0.031(5) 0.009(4) 0.012(4) 0.009(4)
B2 0.025(5) 0.019(5) 0.015(5) -0.007(4) -0.001(4) 0.002(4)
C27 0.024(5) 0.026(5) 0.024(5) 0.005(4) 0.002(4) 0.003(4)
C28 0.019(5) 0.025(5) 0.031(5) -0.008(4) 0.004(4) 0.004(4)
C21 0.024(5) 0.029(5) 0.018(5) -0.001(4) -0.001(4) 0.003(4)
C1 0.034(5) 0.029(5) 0.017(5) -0.006(4) 0.003(4) 0.000(5)
C26 0.041(6) 0.014(4) 0.023(5) 0.002(4) -0.004(5) 0.003(4)
C2 0.042(6) 0.012(4) 0.032(5) 0.010(4) 0.010(5) 0.001(4)
C23 0.040(6) 0.023(5) 0.023(5) -0.005(4) 0.003(5) -0.008(4)
C22 0.030(6) 0.045(6) 0.025(5) -0.006(5) 0.010(4) -0.005(5)
C3 0.026(5) 0.028(5) 0.036(6) -0.003(5) 0.004(4) -0.009(4)
B3 0.029(8) 0.020(7) 0.015(7) 0.000 0.005(6) 0.000
C19 0.043(6) 0.047(6) 0.019(5) 0.013(5) 0.008(5) 0.002(5)
C29 0.037(6) 0.030(5) 0.036(6) 0.001(5) 0.001(5) 0.000(4)
C12 0.033(6) 0.050(6) 0.025(5) -0.015(5) 0.003(4) -0.002(5)
C13 0.031(6) 0.041(6) 0.041(5) -0.033(5) 0.003(4) -0.007(4)
C14 0.019(5) 0.032(5) 0.025(4) -0.006(4) -0.006(4) -0.002(4)
C15 0.019(5) 0.018(4) 0.024(5) -0.001(4) 0.003(4) 0.001(3)
C16 0.030(5) 0.021(5) 0.046(5) -0.004(4) 0.009(5) -0.020(4)
C17 0.034(6) 0.034(5) 0.030(5) 0.016(5) 0.016(5) 0.000(5)
O4 0.092(6) 0.028(4) 0.033(4) -0.018(4) -0.004(4) -0.015(4)
C4 0.037(6) 0.016(5) 0.050(7) 0.002(5) 0.008(5) -0.005(4)
F12 0.055(4) 0.025(3) 0.028(3) 0.003(2) 0.012(3) 0.017(3)
B1 0.050(10) 0.016(7) 0.040(10) 0.000 0.023(8) 0.000

_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 C2 1.849(10) . ?
Ir1 C1 1.850(10) . ?
Ir1 N12 2.116(7) . ?
Ir1 N11 2.123(6) 4_755 ?
Ir1 Ir1 2.8151(7) 4_755 ?
Ir2 C3 1.838(10) . ?
Ir2 C4 1.864(11) . ?
Ir2 N22 2.119(7) . ?
Ir2 N21 2.133(7) 4_656 ?
Ir2 Ir2 2.8051(7) 4_656 ?
F22 B2 1.393(8) . ?
F11 B1 1.401(7) . ?
F21 B2 1.388(8) . ?
F23 B2 1.389(8) . ?
F24 B2 1.385(8) . ?
F31 B3 1.374(8) . ?
N22 C28 1.348(10) . ?
N22 C25 1.391(10) . ?
N12 C11 1.340(10) . ?
N12 C15 1.369(10) . ?
F32 B3 1.393(7) . ?
N21 C25 1.346(11) . ?
N21 C21 1.354(10) . ?
N21 Ir2 2.133(7) 4_656 ?
N11 C18 1.334(10) . ?
N11 C15 1.381(10) . ?
N11 Ir1 2.123(6) 4_755 ?
O1 C1 1.145(10) . ?
O2 C2 1.138(11) . ?
C11 C12 1.392(12) . ?
O3 C3 1.153(10) . ?
C24 C23 1.388(12) . ?
C24 C26 1.414(12) . ?
C24 C25 1.414(12) . ?
C18 C17 1.402(12) . ?
C18 C19 1.482(12) . ?
C27 C26 1.344(11) . ?
C27 C28 1.405(12) . ?
C28 C29 1.470(12) . ?
C21 C22 1.374(12) . ?
C23 C22 1.370(12) . ?
B3 F31 1.374(8) 4_556 ?
B3 F32 1.393(7) 4_556 ?
C12 C13 1.351(13) . ?
C13 C14 1.381(12) . ?
C14 C15 1.415(11) . ?
C14 C16 1.425(12) . ?
C16 C17 1.329(12) . ?
O4 C4 1.123(11) . ?
F12 B1 1.398(8) . ?
B1 F12 1.398(8) 4_755 ?
B1 F11 1.401(7) 4_755 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Ir1 C1 90.5(4) . . ?
C2 Ir1 N12 173.4(3) . . ?
C1 Ir1 N12 93.3(3) . . ?
C2 Ir1 N11 89.6(3) . 4_755 ?
C1 Ir1 N11 175.0(3) . 4_755 ?
N12 Ir1 N11 86.1(2) . 4_755 ?
C2 Ir1 Ir1 104.3(3) . 4_755 ?
C1 Ir1 Ir1 98.2(3) . 4_755 ?
N12 Ir1 Ir1 80.51(18) . 4_755 ?
N11 Ir1 Ir1 86.63(17) 4_755 4_755 ?
C3 Ir2 C4 90.0(4) . . ?
C3 Ir2 N22 178.8(3) . . ?
C4 Ir2 N22 91.1(3) . . ?
C3 Ir2 N21 91.6(3) . 4_656 ?
C4 Ir2 N21 174.2(3) . 4_656 ?
N22 Ir2 N21 87.3(2) . 4_656 ?
C3 Ir2 Ir2 95.0(3) . 4_656 ?
C4 Ir2 Ir2 105.8(3) . 4_656 ?
N22 Ir2 Ir2 85.35(17) . 4_656 ?
N21 Ir2 Ir2 79.61(19) 4_656 4_656 ?
C28 N22 C25 118.4(7) . . ?
C28 N22 Ir2 119.6(5) . . ?
C25 N22 Ir2 121.7(5) . . ?
C11 N12 C15 117.9(7) . . ?
C11 N12 Ir1 112.0(6) . . ?
C15 N12 Ir1 130.0(5) . . ?
C25 N21 C21 118.6(7) . . ?
C25 N21 Ir2 128.2(6) . 4_656 ?
C21 N21 Ir2 112.0(6) . 4_656 ?
C18 N11 C15 119.4(7) . . ?
C18 N11 Ir1 118.3(6) . 4_755 ?
C15 N11 Ir1 122.2(5) . 4_755 ?
N12 C11 C12 123.6(9) . . ?
C23 C24 C26 123.9(9) . . ?
C23 C24 C25 119.4(9) . . ?
C26 C24 C25 116.6(9) . . ?
N21 C25 N22 117.9(7) . . ?
N21 C25 C24 120.0(8) . . ?
N22 C25 C24 122.0(8) . . ?
N11 C18 C17 120.5(8) . . ?
N11 C18 C19 121.5(8) . . ?
C17 C18 C19 118.0(8) . . ?
F24 B2 F21 109.8(6) . . ?
F24 B2 F23 110.8(6) . . ?
F21 B2 F23 109.4(6) . . ?
F24 B2 F22 108.5(6) . . ?
F21 B2 F22 109.8(6) . . ?
F23 B2 F22 108.6(6) . . ?
C26 C27 C28 120.3(8) . . ?
N22 C28 C27 121.4(8) . . ?
N22 C28 C29 119.2(8) . . ?
C27 C28 C29 119.4(8) . . ?
N21 C21 C22 124.1(8) . . ?
O1 C1 Ir1 177.0(8) . . ?
C27 C26 C24 121.1(8) . . ?
O2 C2 Ir1 174.6(8) . . ?
C22 C23 C24 120.1(9) . . ?
C23 C22 C21 117.6(9) . . ?
O3 C3 Ir2 176.4(8) . . ?
F31 B3 F31 109.1(9) . 4_556 ?
F31 B3 F32 109.0(3) . 4_556 ?
F31 B3 F32 110.1(3) 4_556 4_556 ?
F31 B3 F32 110.1(3) . . ?
F31 B3 F32 109.0(3) 4_556 . ?
F32 B3 F32 109.5(9) 4_556 . ?
C13 C12 C11 119.0(9) . . ?
C12 C13 C14 119.4(9) . . ?
C13 C14 C15 119.9(8) . . ?
C13 C14 C16 122.2(8) . . ?
C15 C14 C16 117.8(8) . . ?
N12 C15 N11 118.8(7) . . ?
N12 C15 C14 120.1(8) . . ?
N11 C15 C14 121.1(7) . . ?
C17 C16 C14 118.6(8) . . ?
C16 C17 C18 122.6(8) . . ?
O4 C4 Ir2 177.4(9) . . ?
F12 B1 F12 109.2(9) . 4_755 ?
F12 B1 F11 109.4(3) . 4_755 ?
F12 B1 F11 109.9(3) 4_755 4_755 ?
F12 B1 F11 109.9(3) . . ?
F12 B1 F11 109.4(3) 4_755 . ?
F11 B1 F11 109.0(9) 4_755 . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.71
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         3.489
_refine_diff_density_min         -1.774
_refine_diff_density_rms         0.187

#===END

data_compound5
_database_code_depnum_ccdc_archive 'CCDC 667832'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ' C40 H28 Cl4 Fe2 Ir2 N4 O4, C2 H4 Cl4 '
_chemical_formula_sum            'C42 H28 Cl8 Fe2 Ir2 N4 O4'
_chemical_formula_weight         1432.38

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   16.473(2)
_cell_length_b                   14.541(2)
_cell_length_c                   20.961(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.097(2)
_cell_angle_gamma                90.00
_cell_volume                     4982.5(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2728
_exptl_absorpt_coefficient_mu    6.367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3624
_exptl_absorpt_correction_T_max  0.3624
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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 APEX'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13966
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_sigmaI/netI    0.0964
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         26.37
_reflns_number_total             5057
_reflns_number_gt                3660
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  ciftab

_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. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0626P)^2^+0.0000P] 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_number_reflns         5057
_refine_ls_number_parameters     254
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1277
_refine_ls_wR_factor_gt          0.1187
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.00749(2) 0.15525(2) 0.186298(17) 0.01339(13) Uani 1 1 d . . .
Fe1 Fe -0.34199(9) 0.06561(9) 0.05233(7) 0.0195(3) Uani 1 1 d . . .
Cl1 Cl 0.06758(16) 0.30419(16) 0.19117(11) 0.0208(5) Uani 1 1 d . . .
Cl2 Cl 0.14015(15) 0.08742(16) 0.20556(11) 0.0198(5) Uani 1 1 d . . .
C20 C -0.2937(6) -0.0505(6) 0.0171(5) 0.022(2) Uani 1 1 d . . .
H20 H -0.2999 -0.0686 -0.0268 0.027 Uiso 1 1 calc R . .
C24 C -0.4203(7) 0.1298(7) -0.0176(5) 0.028(3) Uani 1 1 d . . .
H24 H -0.4372 0.1065 -0.0595 0.034 Uiso 1 1 calc R . .
C21 C -0.3472(7) -0.0755(7) 0.0622(5) 0.028(3) Uani 1 1 d . . .
H21 H -0.3943 -0.1135 0.0540 0.033 Uiso 1 1 calc R . .
C26 C -0.4164(6) 0.1593(7) 0.0899(5) 0.026(2) Uani 1 1 d . . .
H26 H -0.4303 0.1604 0.1325 0.031 Uiso 1 1 calc R . .
C23 C -0.2449(7) 0.0160(7) 0.1127(5) 0.024(2) Uani 1 1 d . . .
H23 H -0.2121 0.0502 0.1448 0.029 Uiso 1 1 calc R . .
C28 C -0.3508(7) 0.1864(7) 0.0009(5) 0.027(3) Uani 1 1 d . . .
H28 H -0.3133 0.2091 -0.0263 0.033 Uiso 1 1 calc R . .
C16 C -0.0884(7) 0.0760(6) -0.0702(5) 0.022(2) Uani 1 1 d . . .
H16 H -0.0837 0.0712 -0.1148 0.026 Uiso 1 1 calc R . .
C22 C -0.3176(6) -0.0333(7) 0.1219(5) 0.025(2) Uani 1 1 d . . .
H22 H -0.3418 -0.0372 0.1607 0.030 Uiso 1 1 calc R . .
C19 C -0.2295(6) 0.0055(6) 0.0471(5) 0.020(2) Uani 1 1 d . . .
C25 C -0.4587(7) 0.1150(7) 0.0368(6) 0.033(3) Uani 1 1 d . . .
H25 H -0.5070 0.0797 0.0378 0.039 Uiso 1 1 calc R . .
C13 C 0.0488(6) 0.1552(6) -0.0464(5) 0.019(2) Uani 1 1 d . . .
H13 H 0.0579 0.1564 -0.0902 0.023 Uiso 1 1 calc R . .
C12 C 0.1057(6) 0.1893(7) 0.0008(5) 0.020(2) Uani 1 1 d . . .
H12 H 0.1555 0.2137 -0.0105 0.024 Uiso 1 1 calc R . .
C17 C -0.1557(6) 0.0432(6) -0.0468(4) 0.016(2) Uiso 1 1 d . . .
H17 H -0.1990 0.0172 -0.0752 0.019 Uiso 1 1 calc R . .
C27 C -0.3488(7) 0.2019(7) 0.0673(5) 0.024(2) Uiso 1 1 d . . .
H27 H -0.3079 0.2361 0.0930 0.029 Uiso 1 1 calc R . .
C11 C 0.0922(7) 0.1889(6) 0.0652(5) 0.023(3) Uani 1 1 d . . .
H11 H 0.1333 0.2126 0.0967 0.028 Uiso 1 1 calc R . .
N1 N 0.0222(5) 0.1558(5) 0.0842(4) 0.0160(17) Uiso 1 1 d . . .
C15 C -0.0337(6) 0.1195(6) 0.0395(4) 0.0128(19) Uiso 1 1 d . . .
C14 C -0.0243(7) 0.1181(7) -0.0276(4) 0.020(2) Uani 1 1 d . . .
N2 N -0.1029(5) 0.0854(5) 0.0608(4) 0.0156(18) Uani 1 1 d . . .
C18 C -0.1615(6) 0.0474(6) 0.0196(5) 0.018(2) Uiso 1 1 d . . .
O1 O -0.1566(5) 0.2463(5) 0.1615(3) 0.0233(16) Uani 1 1 d . . .
O2 O -0.0574(4) -0.0385(4) 0.1816(3) 0.0199(16) Uani 1 1 d . . .
C2 C -0.0360(6) 0.0346(7) 0.1823(4) 0.015(2) Uani 1 1 d . . .
C1 C -0.0954(7) 0.2112(6) 0.1719(4) 0.017(2) Uani 1 1 d . . .
Cl1S Cl 0.1923(4) 0.2517(5) -0.1402(3) 0.0407(16) Uiso 0.605(11) 1 d PD A 1
Cl2S Cl 0.1315(4) 0.2082(5) -0.2704(3) 0.064(2) Uiso 0.605(11) 1 d PD A 1
C1S C 0.2152(10) 0.2459(14) -0.2175(6) 0.107(8) Uani 1 1 d D . .
Cl3S Cl 0.1738(6) 0.1560(7) -0.2640(4) 0.053(3) Uiso 0.395(11) 1 d PD A 2
Cl4S Cl 0.1729(6) 0.2847(8) -0.1466(4) 0.045(3) Uiso 0.395(11) 1 d PD A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ir1 0.0182(2) 0.01067(19) 0.01331(19) 0.00097(16) 0.00997(14) -0.00025(18)
Fe1 0.0204(8) 0.0118(7) 0.0276(8) 0.0037(6) 0.0076(7) -0.0011(6)
Cl1 0.0276(14) 0.0155(11) 0.0214(13) 0.0010(10) 0.0113(11) -0.0052(11)
Cl2 0.0219(13) 0.0198(12) 0.0199(13) 0.0015(10) 0.0113(11) 0.0039(11)
C20 0.026(6) 0.011(5) 0.031(6) -0.007(4) 0.006(5) 0.000(5)
C24 0.031(7) 0.024(6) 0.031(6) 0.004(5) 0.007(5) 0.000(5)
C21 0.017(6) 0.021(6) 0.043(7) 0.015(5) -0.001(5) -0.004(5)
C26 0.021(6) 0.023(5) 0.036(6) 0.003(5) 0.016(5) 0.014(5)
C23 0.028(6) 0.016(5) 0.029(6) 0.003(4) 0.007(5) 0.002(5)
C28 0.037(7) 0.013(5) 0.033(6) 0.016(4) 0.009(5) 0.001(5)
C16 0.036(7) 0.017(5) 0.014(5) -0.001(4) 0.005(5) 0.007(5)
C22 0.023(6) 0.023(5) 0.032(6) 0.009(5) 0.014(5) -0.003(5)
C19 0.014(5) 0.014(5) 0.034(6) 0.002(4) 0.005(5) 0.006(4)
C25 0.013(6) 0.018(6) 0.068(9) 0.004(6) 0.008(6) -0.003(5)
C13 0.022(5) 0.010(4) 0.027(5) 0.001(4) 0.013(4) 0.003(5)
C12 0.020(6) 0.022(5) 0.021(6) 0.002(4) 0.015(5) 0.000(5)
C11 0.051(8) 0.009(4) 0.013(5) -0.001(4) 0.019(5) -0.004(5)
C14 0.037(7) 0.015(5) 0.010(5) -0.001(4) 0.010(5) 0.006(5)
N2 0.015(4) 0.005(4) 0.028(5) -0.003(3) 0.010(4) -0.003(3)
O1 0.026(4) 0.025(4) 0.019(4) 0.004(3) 0.005(3) 0.004(4)
O2 0.028(4) 0.013(4) 0.020(4) 0.004(3) 0.008(3) -0.002(3)
C2 0.014(5) 0.018(5) 0.014(5) -0.005(4) 0.006(4) -0.002(4)
C1 0.028(6) 0.014(5) 0.011(5) -0.001(4) 0.007(4) 0.001(5)
C1S 0.067(12) 0.20(2) 0.061(11) -0.071(14) 0.017(10) 0.003(15)

_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 1.871(11) . ?
Ir1 C2 1.892(10) . ?
Ir1 N1 2.183(7) . ?
Ir1 Cl1 2.378(2) . ?
Ir1 Cl2 2.386(3) . ?
Ir1 Ir1 2.7121(8) 2 ?
Fe1 C27 2.012(10) . ?
Fe1 C25 2.040(11) . ?
Fe1 C20 2.043(9) . ?
Fe1 C23 2.044(11) . ?
Fe1 C22 2.052(10) . ?
Fe1 C26 2.053(9) . ?
Fe1 C24 2.053(11) . ?
Fe1 C28 2.056(9) . ?
Fe1 C19 2.064(10) . ?
Fe1 C21 2.065(10) . ?
C20 C21 1.416(14) . ?
C20 C19 1.420(14) . ?
C24 C25 1.388(15) . ?
C24 C28 1.423(15) . ?
C21 C22 1.425(15) . ?
C26 C25 1.394(16) . ?
C26 C27 1.406(14) . ?
C23 C22 1.428(14) . ?
C23 C19 1.437(14) . ?
C28 C27 1.407(14) . ?
C16 C17 1.353(13) . ?
C16 C14 1.433(14) . ?
C19 C18 1.455(13) . ?
C13 C12 1.369(14) . ?
C13 C14 1.419(14) . ?
C12 C11 1.395(12) . ?
C17 C18 1.407(13) . ?
C11 N1 1.352(12) . ?
N1 C15 1.338(12) . ?
C15 N2 1.368(11) . ?
C15 C14 1.434(12) . ?
N2 C18 1.333(12) . ?
O1 C1 1.127(11) . ?
O2 C2 1.120(11) . ?
Cl1S C1S 1.709(13) . ?
Cl2S C1S 1.748(14) . ?
C1S Cl3S 1.721(15) . ?
C1S Cl4S 1.806(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ir1 C2 93.8(4) . . ?
C1 Ir1 N1 92.8(3) . . ?
C2 Ir1 N1 92.7(3) . . ?
C1 Ir1 Cl1 88.6(3) . . ?
C2 Ir1 Cl1 177.6(3) . . ?
N1 Ir1 Cl1 86.7(2) . . ?
C1 Ir1 Cl2 178.6(3) . . ?
C2 Ir1 Cl2 87.6(3) . . ?
N1 Ir1 Cl2 87.5(2) . . ?
Cl1 Ir1 Cl2 90.09(9) . . ?
C1 Ir1 Ir1 88.2(3) . 2 ?
C2 Ir1 Ir1 87.9(3) . 2 ?
N1 Ir1 Ir1 178.8(2) . 2 ?
Cl1 Ir1 Ir1 92.62(6) . 2 ?
Cl2 Ir1 Ir1 91.50(6) . 2 ?
C27 Fe1 C25 66.9(4) . . ?
C27 Fe1 C20 154.4(4) . . ?
C25 Fe1 C20 129.4(5) . . ?
C27 Fe1 C23 107.8(4) . . ?
C25 Fe1 C23 150.7(5) . . ?
C20 Fe1 C23 67.8(4) . . ?
C27 Fe1 C22 126.1(4) . . ?
C25 Fe1 C22 117.2(4) . . ?
C20 Fe1 C22 68.1(4) . . ?
C23 Fe1 C22 40.8(4) . . ?
C27 Fe1 C26 40.5(4) . . ?
C25 Fe1 C26 39.8(4) . . ?
C20 Fe1 C26 164.7(4) . . ?
C23 Fe1 C26 117.1(4) . . ?
C22 Fe1 C26 105.4(4) . . ?
C27 Fe1 C24 67.7(4) . . ?
C25 Fe1 C24 39.7(4) . . ?
C20 Fe1 C24 110.9(4) . . ?
C23 Fe1 C24 167.6(4) . . ?
C22 Fe1 C24 151.2(4) . . ?
C26 Fe1 C24 67.7(4) . . ?
C27 Fe1 C28 40.5(4) . . ?
C25 Fe1 C28 67.1(4) . . ?
C20 Fe1 C28 121.4(4) . . ?
C23 Fe1 C28 128.7(4) . . ?
C22 Fe1 C28 165.0(5) . . ?
C26 Fe1 C28 68.1(4) . . ?
C24 Fe1 C28 40.5(4) . . ?
C27 Fe1 C19 119.5(4) . . ?
C25 Fe1 C19 167.2(5) . . ?
C20 Fe1 C19 40.4(4) . . ?
C23 Fe1 C19 40.9(4) . . ?
C22 Fe1 C19 69.1(4) . . ?
C26 Fe1 C19 152.1(4) . . ?
C24 Fe1 C19 130.1(4) . . ?
C28 Fe1 C19 109.9(4) . . ?
C27 Fe1 C21 163.6(4) . . ?
C25 Fe1 C21 108.4(4) . . ?
C20 Fe1 C21 40.3(4) . . ?
C23 Fe1 C21 68.1(4) . . ?
C22 Fe1 C21 40.5(4) . . ?
C26 Fe1 C21 125.9(4) . . ?
C24 Fe1 C21 119.5(4) . . ?
C28 Fe1 C21 154.1(5) . . ?
C19 Fe1 C21 68.5(4) . . ?
C21 C20 C19 110.0(10) . . ?
C21 C20 Fe1 70.7(6) . . ?
C19 C20 Fe1 70.6(5) . . ?
C25 C24 C28 107.4(10) . . ?
C25 C24 Fe1 69.6(6) . . ?
C28 C24 Fe1 69.9(6) . . ?
C20 C21 C22 107.6(9) . . ?
C20 C21 Fe1 69.0(5) . . ?
C22 C21 Fe1 69.3(6) . . ?
C25 C26 C27 105.9(9) . . ?
C25 C26 Fe1 69.6(6) . . ?
C27 C26 Fe1 68.2(6) . . ?
C22 C23 C19 109.0(9) . . ?
C22 C23 Fe1 69.9(6) . . ?
C19 C23 Fe1 70.3(6) . . ?
C27 C28 C24 106.4(10) . . ?
C27 C28 Fe1 68.1(6) . . ?
C24 C28 Fe1 69.6(6) . . ?
C17 C16 C14 119.9(9) . . ?
C21 C22 C23 107.4(9) . . ?
C21 C22 Fe1 70.2(6) . . ?
C23 C22 Fe1 69.3(6) . . ?
C20 C19 C23 105.9(9) . . ?
C20 C19 C18 129.2(10) . . ?
C23 C19 C18 124.9(10) . . ?
C20 C19 Fe1 69.0(6) . . ?
C23 C19 Fe1 68.8(6) . . ?
C18 C19 Fe1 125.7(7) . . ?
C24 C25 C26 110.5(10) . . ?
C24 C25 Fe1 70.7(6) . . ?
C26 C25 Fe1 70.6(6) . . ?
C12 C13 C14 117.8(9) . . ?
C13 C12 C11 121.4(9) . . ?
C16 C17 C18 120.1(10) . . ?
C26 C27 C28 109.8(10) . . ?
C26 C27 Fe1 71.3(6) . . ?
C28 C27 Fe1 71.5(6) . . ?
N1 C11 C12 122.0(10) . . ?
C15 N1 C11 118.1(8) . . ?
C15 N1 Ir1 122.3(6) . . ?
C11 N1 Ir1 119.4(6) . . ?
N1 C15 N2 116.4(8) . . ?
N1 C15 C14 123.0(9) . . ?
N2 C15 C14 120.6(9) . . ?
C13 C14 C16 125.1(9) . . ?
C13 C14 C15 117.7(10) . . ?
C16 C14 C15 117.2(9) . . ?
C18 N2 C15 120.4(8) . . ?
N2 C18 C17 121.7(9) . . ?
N2 C18 C19 116.6(9) . . ?
C17 C18 C19 121.6(9) . . ?
O2 C2 Ir1 175.9(9) . . ?
O1 C1 Ir1 177.7(8) . . ?
Cl1S C1S Cl3S 117.2(13) . . ?
Cl1S C1S Cl2S 111.6(11) . . ?
Cl3S C1S Cl2S 34.5(4) . . ?
Cl1S C1S Cl4S 18.8(4) . . ?
Cl3S C1S Cl4S 122.5(12) . . ?
Cl2S C1S Cl4S 105.5(10) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         3.039
_refine_diff_density_min         -2.152
_refine_diff_density_rms         0.248

#===END