#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:20:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179323 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/20/4322066.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_4322066
loop_
_publ_author_name
'Bruno Longato'
'Lorenzo Riello'
'Giuliano Bandoli'
'Giuseppe Pilloni'
_publ_section_title
;
 Iridium(III, 0, and -I) Complexes Stabilized by
 1,1'-Bis(diphenylphosphino)ferrocene (dppf): Synthesis and
 Characterization. Crystal Structures of [Na(THF)5][Ir(dppf)2].THF and
 [Ir(dppf)2]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2818
_journal_page_last               2823
_journal_paper_doi               10.1021/ic981166s
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C68 H56 Fe2 Ir P4'
_chemical_formula_weight         1300.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                93.74(3)
_cell_angle_beta                 90.35(3)
_cell_angle_gamma                92.07(3)
_cell_formula_units_Z            2
_cell_length_a                   13.019(4)
_cell_length_b                   13.765(6)
_cell_length_c                   15.549(5)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.2
_cell_measurement_theta_min      10.5
_cell_volume                     2778.6(17)
_computing_cell_refinement       'Siemens P3/P4-PC Ver.4.27 (1991)'
_computing_data_collection       'Siemens P3/P4-PC Ver.4.27 (1991)'
_computing_data_reduction        'Siemens P3/P4-PC Ver.4.27 (1991)'
_computing_molecular_graphics    'SHELXTL/PC Ver.5.03 (Sheldrick, 1994)'
_computing_publication_material  'SHELXTL/PC Ver.5.03 (Sheldrick, 1994)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL/PC Ver.5.03 (Sheldrick, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nicolet R3m/V diffractometer'
_diffrn_measurement_method       'omega-2 theta'
_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  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0697
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7312
_diffrn_reflns_theta_max         22.55
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        'no decay'
_diffrn_standards_interval_count 150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.062
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       parallelepipeds
_exptl_crystal_F_000             1306
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.977
_refine_diff_density_min         -1.238
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       0.0041(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.219
_refine_ls_goodness_of_fit_obs   1.272
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         7293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.224
_refine_ls_restrained_S_obs      1.272
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_obs          0.0619
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1637
_refine_ls_wR_factor_obs         0.1464
_reflns_number_observed          5669
_reflns_number_total             7297
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic981166s_1.cif
_cod_data_source_block           Ir(0)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2778.7(16)
_cod_database_code               4322066
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ir Ir 0.25742(4) 0.25582(4) 0.75365(3) 0.0302(2) Uani 1 d . .
Fe1 Fe 0.10015(14) 0.18823(14) 0.99081(12) 0.0392(5) Uani 1 d . .
Fe2 Fe 0.39061(14) 0.17603(14) 0.50296(12) 0.0376(5) Uani 1 d . .
P1 P 0.2442(3) 0.1109(2) 0.8186(2) 0.0352(8) Uani 1 d . .
P2 P 0.1634(3) 0.3579(2) 0.8458(2) 0.0347(8) Uani 1 d . .
P3 P 0.1874(2) 0.2723(2) 0.6194(2) 0.0326(8) Uani 1 d . .
P4 P 0.4286(2) 0.2733(3) 0.7162(2) 0.0384(9) Uani 1 d . .
C1 C 0.2101(10) 0.1073(10) 0.9341(9) 0.042(3) Uani 1 d . .
C2 C 0.1358(11) 0.0451(10) 0.9732(9) 0.046(4) Uani 1 d . .
H2A H 0.0931(11) -0.0065(10) 0.9430(9) 0.055 Uiso 1 calc R .
C3 C 0.1338(11) 0.0710(12) 1.0598(10) 0.053(4) Uani 1 d . .
H3A H 0.0882(11) 0.0414(12) 1.1014(10) 0.064 Uiso 1 calc R .
C4 C 0.2054(12) 0.1474(12) 1.0792(9) 0.054(4) Uani 1 d . .
H4A H 0.2193(12) 0.1796(12) 1.1364(9) 0.064 Uiso 1 calc R .
C5 C 0.2538(11) 0.1709(10) 1.0010(9) 0.045(4) Uani 1 d . .
H5A H 0.3080(11) 0.2211(10) 0.9947(9) 0.054 Uiso 1 calc R .
C6 C 0.0746(9) 0.3037(10) 0.9234(9) 0.043(4) Uani 1 d . .
C7 C 0.0642(12) 0.3336(11) 1.0111(9) 0.049(4) Uani 1 d . .
H7A H 0.1046(12) 0.3851(11) 1.0438(9) 0.059 Uiso 1 calc R .
C8 C -0.0154(13) 0.2718(13) 1.0432(12) 0.068(5) Uani 1 d . .
H8A H -0.0375(13) 0.2727(13) 1.1034(12) 0.082 Uiso 1 calc R .
C9 C -0.0541(11) 0.2080(11) 0.9773(12) 0.059(5) Uani 1 d . .
H9A H -0.1088(11) 0.1581(11) 0.9828(12) 0.071 Uiso 1 calc R .
C10 C -0.0007(10) 0.2277(10) 0.8993(10) 0.046(4) Uani 1 d . .
H10A H -0.0130(10) 0.1959(10) 0.8418(10) 0.055 Uiso 1 calc R .
C11 C 0.4754(9) 0.2339(10) 0.6073(8) 0.038(3) Uani 1 d . .
C12 C 0.5064(11) 0.1388(12) 0.5813(9) 0.051(4) Uani 1 d . .
H12A H 0.5049(11) 0.0829(12) 0.6172(9) 0.061 Uiso 1 calc R .
C13 C 0.5417(11) 0.1385(13) 0.4948(9) 0.054(4) Uani 1 d . .
H13A H 0.5676(11) 0.0822(13) 0.4609(9) 0.065 Uiso 1 calc R .
C14 C 0.5288(12) 0.2329(13) 0.4644(10) 0.060(5) Uani 1 d . .
H14A H 0.5453(12) 0.2533(13) 0.4068(10) 0.072 Uiso 1 calc R .
C15 C 0.4870(10) 0.2916(10) 0.5330(9) 0.046(4) Uani 1 d . .
H15A H 0.4699(10) 0.3601(10) 0.5308(9) 0.055 Uiso 1 calc R .
C16 C 0.2405(9) 0.1982(9) 0.5286(8) 0.034(3) Uani 1 d . .
C17 C 0.2602(10) 0.0979(10) 0.5315(9) 0.042(3) Uani 1 d . .
H17A H 0.2499(10) 0.0577(10) 0.5807(9) 0.051 Uiso 1 calc R .
C18 C 0.2961(11) 0.0663(11) 0.4474(9) 0.049(4) Uani 1 d . .
H18A H 0.3173(11) 0.0003(11) 0.4302(9) 0.059 Uiso 1 calc R .
C19 C 0.2978(11) 0.1442(12) 0.3945(9) 0.052(4) Uani 1 d . .
H19A H 0.3199(11) 0.1427(12) 0.3343(9) 0.062 Uiso 1 calc R .
C20 C 0.2626(10) 0.2269(10) 0.4447(8) 0.041(3) Uani 1 d . .
H20A H 0.2557(10) 0.2925(10) 0.4247(8) 0.049 Uiso 1 calc R .
C1A C 0.3528(10) 0.0289(10) 0.8181(8) 0.041(3) Uani 1 d . .
C2A C 0.3938(13) -0.0044(14) 0.7401(10) 0.071(5) Uani 1 d . .
H2AA H 0.3640(13) 0.0144(14) 0.6896(10) 0.085 Uiso 1 calc R .
C3A C 0.4759(15) -0.0635(15) 0.7336(11) 0.080(6) Uani 1 d . .
H3AA H 0.5020(15) -0.0828(15) 0.6799(11) 0.096 Uiso 1 calc R .
C4A C 0.5190(13) -0.0936(13) 0.8066(11) 0.066(5) Uani 1 d . .
H4AA H 0.5731(13) -0.1358(13) 0.8022(11) 0.080 Uiso 1 calc R .
C5A C 0.4850(15) -0.0639(15) 0.8852(11) 0.088(7) Uani 1 d . .
H5AA H 0.5168(15) -0.0820(15) 0.9352(11) 0.106 Uiso 1 calc R .
C6A C 0.3986(14) -0.0035(13) 0.8888(10) 0.071(5) Uani 1 d . .
H6AA H 0.3721(14) 0.0149(13) 0.9426(10) 0.085 Uiso 1 calc R .
C1B C 0.1447(11) 0.0205(10) 0.7730(9) 0.043(3) Uani 1 d . .
C2B C 0.0599(12) 0.0506(12) 0.7314(10) 0.054(4) Uani 1 d . .
H2BA H 0.0541(12) 0.1169(12) 0.7252(10) 0.065 Uiso 1 calc R .
C3B C -0.0167(14) -0.0114(14) 0.6983(11) 0.073(5) Uani 1 d . .
H3BA H -0.0729(14) 0.0122(14) 0.6701(11) 0.088 Uiso 1 calc R .
C4B C -0.0093(15) -0.1090(14) 0.7075(11) 0.072(5) Uani 1 d . .
H4BA H -0.0606(15) -0.1527(14) 0.6857(11) 0.087 Uiso 1 calc R .
C5B C 0.0736(15) -0.1417(12) 0.7487(11) 0.070(5) Uani 1 d . .
H5BA H 0.0781(15) -0.2082(12) 0.7546(11) 0.084 Uiso 1 calc R .
C6B C 0.1511(12) -0.0795(12) 0.7819(10) 0.059(4) Uani 1 d . .
H6BA H 0.2071(12) -0.1037(12) 0.8100(10) 0.071 Uiso 1 calc R .
C1C C 0.2368(10) 0.4405(10) 0.9253(9) 0.043(4) Uani 1 d . .
C2C C 0.1967(12) 0.5273(11) 0.9578(9) 0.054(4) Uani 1 d . .
H2CA H 0.1365(12) 0.5495(11) 0.9347(9) 0.065 Uiso 1 calc R .
C3C C 0.2472(15) 0.5803(13) 1.0249(12) 0.079(6) Uani 1 d . .
H3CA H 0.2192(15) 0.6376(13) 1.0475(12) 0.095 Uiso 1 calc R .
C4C C 0.3360(15) 0.5516(14) 1.0583(13) 0.082(6) Uani 1 d . .
H4CA H 0.3697(15) 0.5887(14) 1.1027(13) 0.098 Uiso 1 calc R .
C5C C 0.3757(13) 0.4649(14) 1.0247(12) 0.077(6) Uani 1 d . .
H5CA H 0.4367(13) 0.4439(14) 1.0473(12) 0.093 Uiso 1 calc R .
C6C C 0.3273(11) 0.4096(12) 0.9590(10) 0.056(4) Uani 1 d . .
H6CA H 0.3551(11) 0.3518(12) 0.9373(10) 0.067 Uiso 1 calc R .
C1D C 0.0770(10) 0.4480(10) 0.8012(8) 0.042(4) Uani 1 d . .
C2D C -0.0263(11) 0.4567(11) 0.8234(10) 0.053(4) Uani 1 d . .
H2DA H -0.0557(11) 0.4162(11) 0.8628(10) 0.063 Uiso 1 calc R .
C3D C -0.0846(14) 0.5248(13) 0.7873(11) 0.068(5) Uani 1 d . .
H3DA H -0.1533(14) 0.5289(13) 0.8025(11) 0.081 Uiso 1 calc R .
C4D C -0.0444(15) 0.5875(13) 0.7292(12) 0.072(5) Uani 1 d . .
H4DA H -0.0854(15) 0.6315(13) 0.7034(12) 0.086 Uiso 1 calc R .
C5D C 0.0600(15) 0.5824(11) 0.7107(10) 0.066(5) Uani 1 d . .
H5DA H 0.0898(15) 0.6263(11) 0.6745(10) 0.079 Uiso 1 calc R .
C6D C 0.1199(12) 0.5136(10) 0.7448(9) 0.048(4) Uani 1 d . .
H6DA H 0.1891(12) 0.5108(10) 0.7305(9) 0.057 Uiso 1 calc R .
C1E C 0.0494(10) 0.2383(10) 0.5985(8) 0.041(3) Uani 1 d . .
C2E C 0.0150(11) 0.1732(12) 0.5304(10) 0.063(5) Uani 1 d . .
H2EA H 0.0625(11) 0.1455(12) 0.4926(10) 0.076 Uiso 1 calc R .
C3E C -0.0883(11) 0.1494(13) 0.5184(12) 0.072(5) Uani 1 d . .
H3EA H -0.1101(11) 0.1059(13) 0.4732(12) 0.087 Uiso 1 calc R .
C4E C -0.1586(11) 0.1908(12) 0.5741(12) 0.065(5) Uani 1 d . .
H4EA H -0.2284(11) 0.1753(12) 0.5664(12) 0.078 Uiso 1 calc R .
C5E C -0.1257(10) 0.2556(11) 0.6414(11) 0.056(4) Uani 1 d . .
H5EA H -0.1730(10) 0.2830(11) 0.6795(11) 0.068 Uiso 1 calc R .
C6E C -0.0250(10) 0.2787(10) 0.6515(9) 0.047(4) Uani 1 d . .
H6EA H -0.0044(10) 0.3237(10) 0.6961(9) 0.056 Uiso 1 calc R .
C1F C 0.1948(9) 0.3914(10) 0.5683(8) 0.038(3) Uani 1 d . .
C2F C 0.1260(11) 0.4231(11) 0.5116(10) 0.050(4) Uani 1 d . .
H2FA H 0.0675(11) 0.3845(11) 0.4972(10) 0.060 Uiso 1 calc R .
C3F C 0.1405(13) 0.5112(13) 0.4747(11) 0.063(4) Uani 1 d . .
H3FA H 0.0913(13) 0.5329(13) 0.4375(11) 0.076 Uiso 1 calc R .
C4F C 0.2281(13) 0.5657(12) 0.4936(11) 0.062(5) Uani 1 d . .
H4FA H 0.2396(13) 0.6243(12) 0.4681(11) 0.074 Uiso 1 calc R .
C5F C 0.2989(13) 0.5352(11) 0.5497(11) 0.058(4) Uani 1 d . .
H5FA H 0.3579(13) 0.5735(11) 0.5633(11) 0.069 Uiso 1 calc R .
C6F C 0.2835(11) 0.4497(11) 0.5854(9) 0.049(4) Uani 1 d . .
H6FA H 0.3331(11) 0.4288(11) 0.6226(9) 0.058 Uiso 1 calc R .
C1G C 0.4838(10) 0.3998(10) 0.7245(9) 0.045(4) Uani 1 d . .
C2G C 0.4305(11) 0.4757(11) 0.7669(10) 0.048(4) Uani 1 d . .
H2GA H 0.3664(11) 0.4624(11) 0.7904(10) 0.058 Uiso 1 calc R .
C3G C 0.4713(15) 0.5687(14) 0.7741(13) 0.083(6) Uani 1 d . .
H3GA H 0.4354(15) 0.6170(14) 0.8041(13) 0.099 Uiso 1 calc R .
C4G C 0.5656(16) 0.5931(13) 0.7375(13) 0.082(6) Uani 1 d . .
H4GA H 0.5910(16) 0.6572(13) 0.7402(13) 0.098 Uiso 1 calc R .
C5G C 0.6184(14) 0.5213(14) 0.6986(13) 0.082(6) Uani 1 d . .
H5GA H 0.6823(14) 0.5360(14) 0.6753(13) 0.098 Uiso 1 calc R .
C6G C 0.5800(12) 0.4244(12) 0.6918(10) 0.062(5) Uani 1 d . .
H6GA H 0.6193(12) 0.3761(12) 0.6653(10) 0.075 Uiso 1 calc R .
C1H C 0.5303(11) 0.2209(11) 0.7827(10) 0.051(4) Uani 1 d . .
C2H C 0.6239(13) 0.1909(17) 0.7549(13) 0.097(7) Uani 1 d . .
H2HA H 0.6390(13) 0.1935(17) 0.6967(13) 0.117 Uiso 1 calc R .
C3H C 0.6960(14) 0.1576(18) 0.8078(16) 0.098(7) Uani 1 d . .
H3HA H 0.7579(14) 0.1371(18) 0.7848(16) 0.118 Uiso 1 calc R .
C4H C 0.6802(15) 0.1537(17) 0.8914(17) 0.100(8) Uani 1 d . .
H4HA H 0.7291(15) 0.1298(17) 0.9276(17) 0.120 Uiso 1 calc R .
C5H C 0.5898(17) 0.1859(18) 0.9221(15) 0.107(8) Uani 1 d . .
H5HA H 0.5773(17) 0.1870(18) 0.9810(15) 0.128 Uiso 1 calc R .
C6H C 0.5157(13) 0.2173(13) 0.8675(11) 0.065(5) Uani 1 d . .
H6HA H 0.4533(13) 0.2366(13) 0.8905(11) 0.077 Uiso 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'
P P 0.1023 0.0942 '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'
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
P1 Ir P3 121.39(13) . . ?
P1 Ir P4 105.23(13) . . ?
P3 Ir P4 97.61(12) . . ?
P1 Ir P2 102.15(12) . . ?
P3 Ir P2 104.46(12) . . ?
P4 Ir P2 128.07(12) . . ?
C6 Fe1 C1 110.3(5) . . ?
C6 Fe1 C5 109.4(5) . . ?
C1 Fe1 C5 41.0(5) . . ?
C6 Fe1 C2 140.7(6) . . ?
C1 Fe1 C2 41.3(5) . . ?
C5 Fe1 C2 68.5(6) . . ?
C6 Fe1 C9 69.0(5) . . ?
C1 Fe1 C9 138.6(7) . . ?
C5 Fe1 C9 178.3(6) . . ?
C2 Fe1 C9 112.3(6) . . ?
C6 Fe1 C3 177.3(5) . . ?
C1 Fe1 C3 67.9(6) . . ?
C5 Fe1 C3 67.8(6) . . ?
C2 Fe1 C3 39.1(6) . . ?
C9 Fe1 C3 113.8(6) . . ?
C6 Fe1 C4 138.0(6) . . ?
C1 Fe1 C4 68.4(6) . . ?
C5 Fe1 C4 40.8(5) . . ?
C2 Fe1 C4 67.0(6) . . ?
C9 Fe1 C4 140.9(7) . . ?
C3 Fe1 C4 39.7(6) . . ?
C6 Fe1 C10 41.7(5) . . ?
C1 Fe1 C10 109.6(6) . . ?
C5 Fe1 C10 137.2(6) . . ?
C2 Fe1 C10 112.0(6) . . ?
C9 Fe1 C10 41.2(6) . . ?
C3 Fe1 C10 140.5(6) . . ?
C4 Fe1 C10 177.9(6) . . ?
C6 Fe1 C8 67.8(6) . . ?
C1 Fe1 C8 177.3(7) . . ?
C5 Fe1 C8 141.0(7) . . ?
C2 Fe1 C8 139.2(6) . . ?
C9 Fe1 C8 39.4(7) . . ?
C3 Fe1 C8 114.1(6) . . ?
C4 Fe1 C8 114.3(7) . . ?
C10 Fe1 C8 67.8(7) . . ?
C6 Fe1 C7 40.3(5) . . ?
C1 Fe1 C7 139.1(6) . . ?
C5 Fe1 C7 111.3(6) . . ?
C2 Fe1 C7 179.0(6) . . ?
C9 Fe1 C7 68.0(6) . . ?
C3 Fe1 C7 139.9(6) . . ?
C4 Fe1 C7 112.2(6) . . ?
C10 Fe1 C7 68.8(6) . . ?
C8 Fe1 C7 40.4(6) . . ?
C15 Fe2 C16 115.0(5) . . ?
C15 Fe2 C11 41.6(5) . . ?
C16 Fe2 C11 107.6(5) . . ?
C15 Fe2 C12 69.2(6) . . ?
C16 Fe2 C12 130.4(5) . . ?
C11 Fe2 C12 40.6(5) . . ?
C15 Fe2 C17 148.0(5) . . ?
C16 Fe2 C17 40.7(5) . . ?
C11 Fe2 C17 115.6(5) . . ?
C12 Fe2 C17 108.7(6) . . ?
C15 Fe2 C14 40.8(6) . . ?
C16 Fe2 C14 147.6(6) . . ?
C11 Fe2 C14 69.3(6) . . ?
C12 Fe2 C14 69.1(7) . . ?
C17 Fe2 C14 170.4(6) . . ?
C15 Fe2 C18 168.5(6) . . ?
C16 Fe2 C18 68.1(5) . . ?
C11 Fe2 C18 149.6(6) . . ?
C12 Fe2 C18 118.1(6) . . ?
C17 Fe2 C18 41.0(5) . . ?
C14 Fe2 C18 131.0(6) . . ?
C15 Fe2 C20 107.5(6) . . ?
C16 Fe2 C20 40.5(5) . . ?
C11 Fe2 C20 130.2(5) . . ?
C12 Fe2 C20 169.0(5) . . ?
C17 Fe2 C20 68.2(6) . . ?
C14 Fe2 C20 115.7(6) . . ?
C18 Fe2 C20 67.0(6) . . ?
C15 Fe2 C13 68.4(6) . . ?
C16 Fe2 C13 170.1(6) . . ?
C11 Fe2 C13 68.3(5) . . ?
C12 Fe2 C13 40.8(5) . . ?
C17 Fe2 C13 131.8(6) . . ?
C14 Fe2 C13 40.7(6) . . ?
C18 Fe2 C13 110.5(6) . . ?
C20 Fe2 C13 148.9(6) . . ?
C15 Fe2 C19 130.1(7) . . ?
C16 Fe2 C19 68.2(5) . . ?
C11 Fe2 C19 169.3(6) . . ?
C12 Fe2 C19 149.5(6) . . ?
C17 Fe2 C19 68.2(6) . . ?
C14 Fe2 C19 108.6(6) . . ?
C18 Fe2 C19 39.3(6) . . ?
C20 Fe2 C19 40.4(5) . . ?
C13 Fe2 C19 117.4(6) . . ?
C1A P1 C1 98.1(6) . . ?
C1A P1 C1B 97.7(6) . . ?
C1 P1 C1B 98.4(6) . . ?
C1A P1 Ir 120.8(5) . . ?
C1 P1 Ir 121.0(5) . . ?
C1B P1 Ir 116.1(5) . . ?
C1C P2 C6 96.9(6) . . ?
C1C P2 C1D 99.2(6) . . ?
C6 P2 C1D 99.5(6) . . ?
C1C P2 Ir 117.3(4) . . ?
C6 P2 Ir 119.2(5) . . ?
C1D P2 Ir 120.3(4) . . ?
C16 P3 C1E 97.4(6) . . ?
C16 P3 C1F 97.0(6) . . ?
C1E P3 C1F 99.5(6) . . ?
C16 P3 Ir 117.1(4) . . ?
C1E P3 Ir 119.7(4) . . ?
C1F P3 Ir 121.2(4) . . ?
C1G P4 C11 99.1(6) . . ?
C1G P4 C1H 95.9(6) . . ?
C11 P4 C1H 99.0(6) . . ?
C1G P4 Ir 115.7(5) . . ?
C11 P4 Ir 122.1(4) . . ?
C1H P4 Ir 120.1(5) . . ?
C5 C1 C2 106.9(12) . . ?
C5 C1 P1 124.4(10) . . ?
C2 C1 P1 128.6(11) . . ?
C5 C1 Fe1 70.0(8) . . ?
C2 C1 Fe1 70.2(8) . . ?
P1 C1 Fe1 123.5(7) . . ?
C3 C2 C1 108.4(14) . . ?
C3 C2 Fe1 70.9(9) . . ?
C1 C2 Fe1 68.4(8) . . ?
C2 C3 C4 109.5(13) . . ?
C2 C3 Fe1 70.0(9) . . ?
C4 C3 Fe1 70.1(9) . . ?
C3 C4 C5 107.8(13) . . ?
C3 C4 Fe1 70.1(9) . . ?
C5 C4 Fe1 68.7(8) . . ?
C1 C5 C4 107.4(13) . . ?
C1 C5 Fe1 69.1(8) . . ?
C4 C5 Fe1 70.5(8) . . ?
C7 C6 C10 109.9(12) . . ?
C7 C6 P2 126.6(11) . . ?
C10 C6 P2 123.3(11) . . ?
C7 C6 Fe1 72.9(9) . . ?
C10 C6 Fe1 70.9(8) . . ?
P2 C6 Fe1 126.4(7) . . ?
C6 C7 C8 106.0(14) . . ?
C6 C7 Fe1 66.8(9) . . ?
C8 C7 Fe1 69.4(8) . . ?
C9 C8 C7 109.9(15) . . ?
C9 C8 Fe1 69.6(9) . . ?
C7 C8 Fe1 70.2(8) . . ?
C8 C9 C10 108.5(13) . . ?
C8 C9 Fe1 71.0(9) . . ?
C10 C9 Fe1 69.3(8) . . ?
C6 C10 C9 105.6(13) . . ?
C6 C10 Fe1 67.5(8) . . ?
C9 C10 Fe1 69.6(8) . . ?
C12 C11 C15 106.7(12) . . ?
C12 C11 P4 125.3(11) . . ?
C15 C11 P4 128.0(10) . . ?
C12 C11 Fe2 68.8(8) . . ?
C15 C11 Fe2 67.8(7) . . ?
P4 C11 Fe2 128.0(6) . . ?
C11 C12 C13 108.6(14) . . ?
C11 C12 Fe2 70.6(8) . . ?
C13 C12 Fe2 70.4(9) . . ?
C14 C13 C12 108.5(14) . . ?
C14 C13 Fe2 69.3(9) . . ?
C12 C13 Fe2 68.8(8) . . ?
C15 C14 C13 107.3(14) . . ?
C15 C14 Fe2 68.6(8) . . ?
C13 C14 Fe2 70.0(8) . . ?
C14 C15 C11 108.8(13) . . ?
C14 C15 Fe2 70.6(8) . . ?
C11 C15 Fe2 70.6(7) . . ?
C20 C16 C17 108.6(11) . . ?
C20 C16 P3 127.7(10) . . ?
C17 C16 P3 123.6(10) . . ?
C20 C16 Fe2 70.9(7) . . ?
C17 C16 Fe2 70.3(7) . . ?
P3 C16 Fe2 127.5(7) . . ?
C16 C17 C18 106.4(13) . . ?
C16 C17 Fe2 69.0(7) . . ?
C18 C17 Fe2 69.9(8) . . ?
C19 C18 C17 109.6(12) . . ?
C19 C18 Fe2 71.4(8) . . ?
C17 C18 Fe2 69.0(7) . . ?
C18 C19 C20 107.2(13) . . ?
C18 C19 Fe2 69.3(8) . . ?
C20 C19 Fe2 68.9(7) . . ?
C16 C20 C19 108.2(13) . . ?
C16 C20 Fe2 68.5(7) . . ?
C19 C20 Fe2 70.7(8) . . ?
C6A C1A C2A 115.0(14) . . ?
C6A C1A P1 125.7(11) . . ?
C2A C1A P1 119.3(11) . . ?
C3A C2A C1A 123.3(16) . . ?
C4A C3A C2A 119.2(16) . . ?
C5A C4A C3A 121.5(15) . . ?
C4A C5A C6A 117.3(15) . . ?
C1A C6A C5A 123.6(14) . . ?
C2B C1B C6B 117.0(14) . . ?
C2B C1B P1 120.7(11) . . ?
C6B C1B P1 122.2(11) . . ?
C1B C2B C3B 123.6(16) . . ?
C2B C3B C4B 118.7(17) . . ?
C5B C4B C3B 119.5(16) . . ?
C4B C5B C6B 122.0(17) . . ?
C5B C6B C1B 119.1(16) . . ?
C6C C1C C2C 119.6(13) . . ?
C6C C1C P2 118.9(11) . . ?
C2C C1C P2 121.1(11) . . ?
C3C C2C C1C 119.3(16) . . ?
C4C C3C C2C 122.0(17) . . ?
C3C C4C C5C 118.1(17) . . ?
C6C C5C C4C 121.7(17) . . ?
C5C C6C C1C 119.3(16) . . ?
C2D C1D C6D 118.2(13) . . ?
C2D C1D P2 124.0(12) . . ?
C6D C1D P2 117.7(10) . . ?
C3D C2D C1D 120.3(16) . . ?
C2D C3D C4D 122.2(17) . . ?
C5D C4D C3D 117.5(16) . . ?
C4D C5D C6D 121.5(16) . . ?
C5D C6D C1D 120.2(15) . . ?
C6E C1E C2E 116.9(13) . . ?
C6E C1E P3 119.7(10) . . ?
C2E C1E P3 123.4(11) . . ?
C3E C2E C1E 121.1(14) . . ?
C2E C3E C4E 119.4(15) . . ?
C5E C4E C3E 120.1(14) . . ?
C6E C5E C4E 119.7(14) . . ?
C5E C6E C1E 122.8(14) . . ?
C2F C1F C6F 117.2(14) . . ?
C2F C1F P3 126.2(11) . . ?
C6F C1F P3 116.5(10) . . ?
C1F C2F C3F 121.7(15) . . ?
C4F C3F C2F 118.9(16) . . ?
C5F C4F C3F 120.6(16) . . ?
C6F C5F C4F 119.8(15) . . ?
C5F C6F C1F 121.8(14) . . ?
C6G C1G C2G 116.6(13) . . ?
C6G C1G P4 122.5(12) . . ?
C2G C1G P4 120.8(11) . . ?
C3G C2G C1G 121.0(15) . . ?
C2G C3G C4G 121.7(18) . . ?
C5G C4G C3G 118.0(16) . . ?
C4G C5G C6G 121.8(17) . . ?
C1G C6G C5G 120.7(16) . . ?
C6H C1H C2H 114.5(16) . . ?
C6H C1H P4 118.7(12) . . ?
C2H C1H P4 126.6(14) . . ?
C1H C2H C3H 123.4(20) . . ?
C4H C3H C2H 121.4(20) . . ?
C3H C4H C5H 117.1(20) . . ?
C4H C5H C6H 121.1(22) . . ?
C1H C6H C5H 122.4(19) . . ?
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 P1 2.296(3) . ?
Ir P3 2.301(4) . ?
Ir P4 2.315(3) . ?
Ir P2 2.326(3) . ?
Fe1 C6 1.997(15) . ?
Fe1 C1 2.017(13) . ?
Fe1 C5 2.029(14) . ?
Fe1 C2 2.041(14) . ?
Fe1 C9 2.047(15) . ?
Fe1 C3 2.05(2) . ?
Fe1 C4 2.053(15) . ?
Fe1 C10 2.042(14) . ?
Fe1 C8 2.065(15) . ?
Fe1 C7 2.076(15) . ?
Fe2 C15 2.018(13) . ?
Fe2 C16 2.026(11) . ?
Fe2 C11 2.057(13) . ?
Fe2 C12 2.033(15) . ?
Fe2 C17 2.043(14) . ?
Fe2 C14 2.045(14) . ?
Fe2 C18 2.055(13) . ?
Fe2 C20 2.058(13) . ?
Fe2 C13 2.054(15) . ?
Fe2 C19 2.082(13) . ?
P1 C1A 1.840(14) . ?
P1 C1 1.857(14) . ?
P1 C1B 1.867(14) . ?
P2 C1C 1.859(13) . ?
P2 C6 1.851(13) . ?
P2 C1D 1.867(14) . ?
P3 C16 1.841(12) . ?
P3 C1E 1.860(13) . ?
P3 C1F 1.867(15) . ?
P4 C1G 1.856(14) . ?
P4 C11 1.857(13) . ?
P4 C1H 1.87(2) . ?
C1 C5 1.42(2) . ?
C1 C2 1.43(2) . ?
C2 C3 1.37(2) . ?
C3 C4 1.40(2) . ?
C4 C5 1.42(2) . ?
C6 C7 1.41(2) . ?
C6 C10 1.44(2) . ?
C7 C8 1.43(2) . ?
C8 C9 1.38(2) . ?
C9 C10 1.44(2) . ?
C11 C12 1.42(2) . ?
C11 C15 1.45(2) . ?
C12 C13 1.42(2) . ?
C13 C14 1.43(2) . ?
C14 C15 1.42(2) . ?
C16 C20 1.42(2) . ?
C16 C17 1.42(2) . ?
C17 C18 1.44(2) . ?
C18 C19 1.39(2) . ?
C19 C20 1.43(2) . ?
C1A C6A 1.36(2) . ?
C1A C2A 1.39(2) . ?
C2A C3A 1.37(2) . ?
C3A C4A 1.36(2) . ?
C4A C5A 1.35(2) . ?
C5A C6A 1.42(2) . ?
C1B C2B 1.37(2) . ?
C1B C6B 1.40(2) . ?
C2B C3B 1.36(2) . ?
C3B C4B 1.37(2) . ?
C4B C5B 1.36(2) . ?
C5B C6B 1.38(2) . ?
C1C C6C 1.38(2) . ?
C1C C2C 1.39(2) . ?
C2C C3C 1.38(2) . ?
C3C C4C 1.35(3) . ?
C4C C5C 1.39(2) . ?
C5C C6C 1.37(2) . ?
C1D C2D 1.40(2) . ?
C1D C6D 1.40(2) . ?
C2D C3D 1.37(2) . ?
C3D C4D 1.38(2) . ?
C4D C5D 1.39(2) . ?
C5D C6D 1.38(2) . ?
C1E C6E 1.38(2) . ?
C1E C2E 1.40(2) . ?
C2E C3E 1.38(2) . ?
C3E C4E 1.38(2) . ?
C4E C5E 1.39(2) . ?
C5E C6E 1.34(2) . ?
C1F C2F 1.36(2) . ?
C1F C6F 1.40(2) . ?
C2F C3F 1.38(2) . ?
C3F C4F 1.36(2) . ?
C4F C5F 1.36(2) . ?
C5F C6F 1.34(2) . ?
C1G C6G 1.39(2) . ?
C1G C2G 1.41(2) . ?
C2G C3G 1.37(2) . ?
C3G C4G 1.39(3) . ?
C4G C5G 1.34(3) . ?
C5G C6G 1.40(2) . ?
C1H C6H 1.34(2) . ?
C1H C2H 1.36(2) . ?
C2H C3H 1.36(2) . ?
C3H C4H 1.32(3) . ?
C4H C5H 1.35(3) . ?
C5H C6H 1.38(2) . ?
