#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:02:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178546 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/53/4065332.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4065332
loop_
_publ_author_name
'Adams, Richard D.'
'Chen, Mingwei'
_publ_section_title
;
 Transmetalation Reactions Yield New Tetra- and Pentairidium Carbonyl
 Complexes Containing σ-Bonded Phenyl Rings
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5867
_journal_paper_doi               10.1021/om2007198
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C39 H41 Cl0 Ir4 N O10 P'
_chemical_formula_weight         1483.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.262(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.565(4)
_cell_length_b                   13.5442(18)
_cell_length_c                   19.622(3)
_cell_measurement_reflns_used    8760
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.21
_cell_volume                     8682(2)
_computing_cell_refinement       'SAINT+  V6.45 (Bruker, 2003)'
_computing_data_collection       'SMART V5.632 (Bruker, 2005)'
_computing_data_reduction        'SAINT+  V6.45'
_computing_molecular_graphics    'SHELXTL V6.1 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            52349
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    12.312
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.531098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5480
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.082
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         7679
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0800P)²+91.9302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1304
_reflns_number_gt                6952
_reflns_number_total             7679
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2007198_si_001.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        8683(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4065332
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'
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
Ir1 Ir 0.104871(12) 0.75771(3) 0.10167(2) 0.03523(13) Uani 1 1 d .
Ir2 Ir 0.176484(13) 0.66081(3) 0.15736(2) 0.04159(13) Uani 1 1 d .
Ir3 Ir 0.165134(14) 0.85475(3) 0.18752(2) 0.04347(14) Uani 1 1 d .
Ir4 Ir 0.124387(14) 0.70547(3) 0.24044(2) 0.04573(14) Uani 1 1 d .
P1 P 0.12386(9) 0.8246(2) 0.00696(14) 0.0395(6) Uani 1 1 d .
N1 N 0.1211(4) 0.2431(7) 0.0939(6) 0.061(3) Uani 1 1 d .
C1 C 0.1191(4) 0.6148(8) 0.0895(6) 0.046(3) Uani 1 1 d .
C2 C 0.2160(4) 0.7720(10) 0.2186(7) 0.056(3) Uani 1 1 d .
C3 C 0.1063(3) 0.8979(8) 0.1485(6) 0.043(2) Uani 1 1 d .
C11 C 0.0478(4) 0.7540(9) 0.0686(7) 0.056(3) Uani 1 1 d .
C21 C 0.1952(4) 0.5451(9) 0.2054(7) 0.053(3) Uani 1 1 d .
C22 C 0.2118(4) 0.6447(11) 0.0955(7) 0.064(4) Uani 1 1 d .
C31 C 0.1798(5) 0.9544(11) 0.2537(8) 0.071(4) Uani 1 1 d .
C41 C 0.1048(4) 0.5724(11) 0.2310(7) 0.060(3) Uani 1 1 d .
C42 C 0.0798(5) 0.7776(11) 0.2581(8) 0.071(4) Uani 1 1 d .
C43 C 0.1643(5) 0.7142(11) 0.3256(7) 0.065(4) Uani 1 1 d .
C44 C 0.1429(4) 0.7356(9) -0.0467(6) 0.053(3) Uani 1 1 d .
C45 C 0.1813(5) 0.7389(11) -0.0604(8) 0.072(4) Uani 1 1 d .
H45 H 0.1985 0.7919 -0.0443 0.086 Uiso 1 1 calc R
C46 C 0.1944(5) 0.6643(13) -0.0979(9) 0.084(5) Uani 1 1 d .
H46 H 0.2202 0.6692 -0.1075 0.101 Uiso 1 1 calc R
C47 C 0.1711(7) 0.5843(14) -0.1210(8) 0.095(6) Uani 1 1 d .
H47 H 0.1809 0.5332 -0.1442 0.115 Uiso 1 1 calc R
C48 C 0.1319(7) 0.5811(13) -0.1088(10) 0.104(7) Uani 1 1 d .
H48 H 0.1145 0.5291 -0.1267 0.124 Uiso 1 1 calc R
C49 C 0.1188(5) 0.6525(11) -0.0713(7) 0.075(4) Uani 1 1 d .
H49 H 0.0931 0.6466 -0.0614 0.090 Uiso 1 1 calc R
C50 C 0.0844(3) 0.8901(9) -0.0563(6) 0.046(3) Uani 1 1 d .
C51 C 0.0562(3) 0.9474(9) -0.0329(7) 0.049(3) Uani 1 1 d .
H51 H 0.0572 0.9497 0.0148 0.058 Uiso 1 1 calc R
C52 C 0.0264(3) 1.0020(9) -0.0787(7) 0.052(3) Uani 1 1 d .
H52 H 0.0078 1.0405 -0.0619 0.062 Uiso 1 1 calc R
C53 C 0.0249(4) 0.9976(13) -0.1508(8) 0.073(4) Uani 1 1 d .
H53 H 0.0053 1.0332 -0.1825 0.088 Uiso 1 1 calc R
C54 C 0.0519(6) 0.9420(16) -0.1729(9) 0.109(7) Uani 1 1 d .
H54 H 0.0504 0.9390 -0.2208 0.131 Uiso 1 1 calc R
C55 C 0.0814(5) 0.8897(13) -0.1296(7) 0.084(5) Uani 1 1 d .
H55 H 0.0999 0.8530 -0.1480 0.101 Uiso 1 1 calc R
C56 C 0.1826(3) 0.9293(8) 0.1055(7) 0.048(3) Uani 1 1 d .
C57 C 0.1643(3) 0.9149(8) 0.0348(7) 0.046(3) Uani 1 1 d .
C58 C 0.1754(5) 0.9734(9) -0.0181(8) 0.065(4) Uani 1 1 d .
H58 H 0.1608 0.9674 -0.0644 0.078 Uiso 1 1 calc R
C59 C 0.2074(4) 1.0384(10) -0.0013(9) 0.069(4) Uani 1 1 d .
H59 H 0.2158 1.0735 -0.0363 0.083 Uiso 1 1 calc R
C60 C 0.2271(4) 1.0512(12) 0.0678(11) 0.082(5) Uani 1 1 d .
H60 H 0.2484 1.0964 0.0796 0.098 Uiso 1 1 calc R
C61 C 0.2154(4) 0.9975(9) 0.1196(8) 0.065(4) Uani 1 1 d .
H61 H 0.2296 1.0065 0.1658 0.078 Uiso 1 1 calc R
C62 C 0.1405(5) 0.1887(10) 0.1618(8) 0.076(4) Uani 1 1 d .
H62A H 0.1244 0.1302 0.1652 0.091 Uiso 1 1 calc R
H62B H 0.1677 0.1671 0.1595 0.091 Uiso 1 1 calc R
C63 C 0.1436(7) 0.2491(14) 0.2264(9) 0.102(6) Uani 1 1 d .
H63A H 0.1597 0.3069 0.2239 0.153 Uiso 1 1 calc R
H63B H 0.1564 0.2108 0.2667 0.153 Uiso 1 1 calc R
H63C H 0.1167 0.2684 0.2304 0.153 Uiso 1 1 calc R
C64 C 0.1468(5) 0.3351(11) 0.0837(9) 0.077(4) Uani 1 1 d .
H64A H 0.1324 0.3702 0.0422 0.093 Uiso 1 1 calc R
H64B H 0.1484 0.3788 0.1234 0.093 Uiso 1 1 calc R
C65 C 0.1899(5) 0.3137(14) 0.0761(10) 0.092(5) Uani 1 1 d .
H65A H 0.2044 0.2774 0.1162 0.138 Uiso 1 1 calc R
H65B H 0.2039 0.3747 0.0728 0.138 Uiso 1 1 calc R
H65C H 0.1888 0.2753 0.0346 0.138 Uiso 1 1 calc R
C66 C 0.1189(5) 0.1684(11) 0.0367(9) 0.079(5) Uani 1 1 d .
H66A H 0.1019 0.1136 0.0445 0.095 Uiso 1 1 calc R
H66B H 0.1461 0.1429 0.0384 0.095 Uiso 1 1 calc R
C67 C 0.1015(7) 0.2119(16) -0.0353(11) 0.112(7) Uani 1 1 d .
H67A H 0.0776 0.2505 -0.0340 0.168 Uiso 1 1 calc R
H67B H 0.0941 0.1595 -0.0687 0.168 Uiso 1 1 calc R
H67C H 0.1217 0.2533 -0.0485 0.168 Uiso 1 1 calc R
C68 C 0.0798(5) 0.2808(12) 0.0968(9) 0.076(4) Uani 1 1 d .
H68A H 0.0681 0.3142 0.0530 0.091 Uiso 1 1 calc R
H68B H 0.0830 0.3294 0.1339 0.091 Uiso 1 1 calc R
C69 C 0.0501(5) 0.2029(14) 0.1090(11) 0.099(6) Uani 1 1 d .
H69A H 0.0479 0.1520 0.0742 0.148 Uiso 1 1 calc R
H69B H 0.0237 0.2322 0.1058 0.148 Uiso 1 1 calc R
H69C H 0.0597 0.1747 0.1547 0.148 Uiso 1 1 calc R
O1 O 0.1065(3) 0.5397(6) 0.0641(5) 0.070(3) Uani 1 1 d .
O2 O 0.2496(3) 0.7688(8) 0.2532(7) 0.086(3) Uani 1 1 d .
O3 O 0.0833(3) 0.9652(6) 0.1494(5) 0.061(2) Uani 1 1 d .
O11 O 0.0142(3) 0.7475(9) 0.0474(7) 0.096(4) Uani 1 1 d .
O21 O 0.2051(3) 0.4739(7) 0.2353(6) 0.075(3) Uani 1 1 d .
O22 O 0.2338(4) 0.6249(12) 0.0639(7) 0.115(5) Uani 1 1 d .
O31 O 0.1892(5) 1.0127(10) 0.2954(7) 0.120(5) Uani 1 1 d .
O41 O 0.0945(4) 0.4925(8) 0.2223(7) 0.092(3) Uani 1 1 d .
O42 O 0.0512(4) 0.8189(11) 0.2653(8) 0.111(5) Uani 1 1 d .
O43 O 0.1877(4) 0.7231(12) 0.3774(6) 0.113(5) Uani 1 1 d .
C3S C 0.9925 0.5183 0.2156 0.237 Uiso 1 1 d D
H3S1 H 1.0049 0.5764 0.2003 0.284 Uiso 1 1 calc R
H3S2 H 0.9640 0.5356 0.2111 0.284 Uiso 1 1 calc R
C1S C 0.9841 0.5092 0.0870 0.240 Uiso 1 1 d D
H1S1 H 0.9717 0.5711 0.0939 0.360 Uiso 1 1 calc R
H1S2 H 0.9665 0.4738 0.0495 0.360 Uiso 1 1 calc R
H1S3 H 1.0100 0.5211 0.0755 0.360 Uiso 1 1 calc R
C2S C 0.9909 0.4463 0.1562 0.308 Uiso 1 1 d D
H2S1 H 0.9686 0.3999 0.1536 0.370 Uiso 1 1 calc R
H2S2 H 1.0164 0.4096 0.1631 0.370 Uiso 1 1 calc R
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C11 Ir1 C1 100.6(5) .
C11 Ir1 C3 95.4(5) .
C1 Ir1 C3 158.9(4) .
C11 Ir1 P1 100.5(4) .
C1 Ir1 P1 99.6(4) .
C3 Ir1 P1 90.9(3) .
C11 Ir1 Ir3 143.0(4) .
C1 Ir1 Ir3 112.4(3) .
C3 Ir1 Ir3 48.8(3) .
P1 Ir1 Ir3 90.32(8) .
C11 Ir1 Ir2 149.2(4) .
C1 Ir1 Ir2 51.5(3) .
C3 Ir1 Ir2 109.2(3) .
P1 Ir1 Ir2 97.57(7) .
Ir3 Ir1 Ir2 60.923(18) .
C11 Ir1 Ir4 109.2(4) .
C1 Ir1 Ir4 82.0(3) .
C3 Ir1 Ir4 79.8(3) .
P1 Ir1 Ir4 149.50(7) .
Ir3 Ir1 Ir4 61.686(18) .
Ir2 Ir1 Ir4 59.475(15) .
C21 Ir2 C22 92.3(6) .
C21 Ir2 C1 102.6(5) .
C22 Ir2 C1 99.9(6) .
C21 Ir2 C2 102.1(5) .
C22 Ir2 C2 92.5(6) .
C1 Ir2 C2 151.8(4) .
C21 Ir2 Ir4 94.2(4) .
C22 Ir2 Ir4 173.4(4) .
C1 Ir2 Ir4 80.1(3) .
C2 Ir2 Ir4 84.8(4) .
C21 Ir2 Ir1 140.3(4) .
C22 Ir2 Ir1 114.9(4) .
C1 Ir2 Ir1 46.9(3) .
C2 Ir2 Ir1 104.9(3) .
Ir4 Ir2 Ir1 60.386(17) .
C21 Ir2 Ir3 138.2(4) .
C22 Ir2 Ir3 112.8(4) .
C1 Ir2 Ir3 105.1(3) .
C2 Ir2 Ir3 46.7(3) .
Ir4 Ir2 Ir3 61.081(17) .
Ir1 Ir2 Ir3 58.215(15) .
C31 Ir3 C2 97.0(6) .
C31 Ir3 C3 97.7(5) .
C2 Ir3 C3 162.9(5) .
C31 Ir3 C56 96.4(6) .
C2 Ir3 C56 97.7(5) .
C3 Ir3 C56 89.5(4) .
C31 Ir3 Ir1 147.3(5) .
C2 Ir3 Ir1 112.6(4) .
C3 Ir3 Ir1 51.1(3) .
C56 Ir3 Ir1 93.3(3) .
C31 Ir3 Ir2 145.0(4) .
C2 Ir3 Ir2 51.8(4) .
C3 Ir3 Ir2 111.4(3) .
C56 Ir3 Ir2 102.6(3) .
Ir1 Ir3 Ir2 60.862(16) .
C31 Ir3 Ir4 110.0(5) .
C2 Ir3 Ir4 86.4(4) .
C3 Ir3 Ir4 80.2(3) .
C56 Ir3 Ir4 152.7(3) .
Ir1 Ir3 Ir4 60.579(18) .
Ir2 Ir3 Ir4 59.104(17) .
C42 Ir4 C43 103.7(7) .
C42 Ir4 C41 103.6(6) .
C43 Ir4 C41 107.6(6) .
C42 Ir4 Ir2 150.8(5) .
C43 Ir4 Ir2 97.0(4) .
C41 Ir4 Ir2 89.2(4) .
C42 Ir4 Ir1 91.7(5) .
C43 Ir4 Ir1 145.2(5) .
C41 Ir4 Ir1 98.5(4) .
Ir2 Ir4 Ir1 60.139(17) .
C42 Ir4 Ir3 99.9(5) .
C43 Ir4 Ir3 88.6(5) .
C41 Ir4 Ir3 147.0(4) .
Ir2 Ir4 Ir3 59.815(17) .
Ir1 Ir4 Ir3 57.735(15) .
C44 P1 C57 106.5(6) .
C44 P1 C50 103.1(5) .
C57 P1 C50 104.6(5) .
C44 P1 Ir1 114.2(4) .
C57 P1 Ir1 110.5(4) .
C50 P1 Ir1 116.9(4) .
C68 N1 C66 111.8(12) .
C68 N1 C62 110.1(13) .
C66 N1 C62 105.3(11) .
C68 N1 C64 106.2(11) .
C66 N1 C64 112.3(13) .
C62 N1 C64 111.2(11) .
O1 C1 Ir1 144.2(9) .
O1 C1 Ir2 134.1(9) .
Ir1 C1 Ir2 81.6(4) .
O2 C2 Ir3 146.0(12) .
O2 C2 Ir2 132.4(10) .
Ir3 C2 Ir2 81.5(5) .
O3 C3 Ir3 141.9(9) .
O3 C3 Ir1 138.0(9) .
Ir3 C3 Ir1 80.1(4) .
O11 C11 Ir1 176.5(14) .
O21 C21 Ir2 177.2(12) .
O22 C22 Ir2 171.3(13) .
O31 C31 Ir3 177.9(15) .
O41 C41 Ir4 175.7(14) .
O42 C42 Ir4 175.9(16) .
O43 C43 Ir4 177.1(14) .
C45 C44 C49 116.8(13) .
C45 C44 P1 124.3(11) .
C49 C44 P1 118.6(11) .
C44 C45 C46 120.5(17) .
C47 C46 C45 122.3(17) .
C46 C47 C48 117.7(14) .
C49 C48 C47 120.7(18) .
C48 C49 C44 121.8(17) .
C51 C50 C55 116.3(11) .
C51 C50 P1 119.5(9) .
C55 C50 P1 124.2(9) .
C50 C51 C52 122.0(12) .
C51 C52 C53 118.7(12) .
C54 C53 C52 119.0(14) .
C53 C54 C55 123.4(16) .
C54 C55 C50 120.6(14) .
C57 C56 C61 115.7(12) .
C57 C56 Ir3 123.9(8) .
C61 C56 Ir3 120.4(10) .
C56 C57 C58 121.2(11) .
C56 C57 P1 121.6(9) .
C58 C57 P1 117.2(10) .
C59 C58 C57 120.3(14) .
C58 C59 C60 119.4(14) .
C59 C60 C61 120.5(14) .
C60 C61 C56 122.6(14) .
C63 C62 N1 114.1(12) .
C65 C64 N1 115.4(13) .
N1 C66 C67 112.1(14) .
N1 C68 C69 114.9(13) .
C3S C3S C2S 136.3 2_755
C3S C2S C1S 106.7 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C11 1.876(12) .
Ir1 C1 2.020(10) .
Ir1 C3 2.105(11) .
Ir1 P1 2.286(3) .
Ir1 Ir3 2.6633(6) .
Ir1 Ir2 2.7367(6) .
Ir1 Ir4 2.7434(7) .
Ir2 C21 1.863(12) .
Ir2 C22 1.893(13) .
Ir2 C1 2.166(11) .
Ir2 C2 2.177(14) .
Ir2 Ir4 2.7183(7) .
Ir2 Ir3 2.7383(7) .
Ir3 C31 1.859(15) .
Ir3 C2 2.015(13) .
Ir3 C3 2.033(10) .
Ir3 C56 2.096(12) .
Ir3 Ir4 2.7728(7) .
Ir4 C42 1.885(14) .
Ir4 C43 1.890(14) .
Ir4 C41 1.913(15) .
P1 C44 1.812(11) .
P1 C57 1.815(11) .
P1 C50 1.823(11) .
N1 C68 1.493(18) .
N1 C66 1.500(19) .
N1 C62 1.531(18) .
N1 C64 1.554(19) .
C1 O1 1.170(13) .
C2 O2 1.177(15) .
C3 O3 1.198(13) .
C11 O11 1.112(15) .
C21 O21 1.138(14) .
C22 O22 1.102(16) .
C31 O31 1.129(17) .
C41 O41 1.137(17) .
C42 O42 1.146(17) .
C43 O43 1.140(17) .
C44 C45 1.38(2) .
C44 C49 1.406(19) .
C45 C46 1.38(2) .
C46 C47 1.35(3) .
C47 C48 1.39(3) .
C48 C49 1.35(2) .
C50 C51 1.382(16) .
C50 C55 1.418(18) .
C51 C52 1.395(16) .
C52 C53 1.405(19) .
C53 C54 1.33(2) .
C54 C55 1.348(19) .
C56 C57 1.395(17) .
C56 C61 1.414(16) .
C57 C58 1.423(17) .
C58 C59 1.370(19) .
C59 C60 1.38(2) .
C60 C61 1.38(2) .
C62 C63 1.49(2) .
C64 C65 1.52(2) .
C66 C67 1.52(3) .
C68 C69 1.51(2) .
C3S C3S 1.3281 2_755
C3S C2S 1.5120 .
C1S C2S 1.5737 .
