#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:17:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179718 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/20/7002027.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_7002027
loop_
_publ_author_name
'Varnado Jr, C. Daniel'
'Lynch, Vincent M.'
'Bielawski, Christopher W.'
_publ_section_title
;
 1,1′-Bis(N-benzimidazolylidene)ferrocene: synthesis and study
 of a novel ditopic ligand and its transition metal complexes
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              7253
_journal_paper_doi               10.1039/b908696j
_journal_year                    2009
_chemical_formula_moiety
'2 C14 H13 N2, 4 C O, Fe, 2 Ir, 2 Cl, C H Cl3'
_chemical_formula_sum            'C33 H27 Cl5 Fe Ir2 N4 O4'
_chemical_formula_weight         1161.09
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 110.5520(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8100(2)
_cell_length_b                   14.5490(2)
_cell_length_c                   17.1930(2)
_cell_measurement_reflns_used    10829
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      1.0
_cell_volume                     3703.03(9)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C.,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            53217
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    7.959
_exptl_absorpt_correction_T_max  0.418
_exptl_absorpt_correction_T_min  0.172
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(see. N.W. Alcock (1970). Cryst. Computing, p271)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.083
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.819
_refine_diff_density_min         -1.384
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         10804
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0432P)²+2.2559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                8188
_reflns_number_total             10804
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b908696j.txt
_cod_data_source_block           diirco
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3703.02(8)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7002027
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.429143(10) 0.431457(10) 0.742074(9) 0.03275(5) Uani 1 1 d . . .
Ir2 Ir 0.026491(12) 0.574717(10) 0.210734(9) 0.03820(6) Uani 1 1 d . . .
Fe1 Fe 0.28728(3) 0.38996(4) 0.42626(3) 0.02894(12) Uani 1 1 d . . .
Cl1 Cl 0.28954(8) 0.37883(9) 0.74388(8) 0.0621(3) Uani 1 1 d . . .
Cl2 Cl 0.15257(9) 0.67194(8) 0.23846(7) 0.0520(3) Uani 1 1 d . . .
N1 N 0.3352(2) 0.6149(2) 0.67606(18) 0.0306(6) Uani 1 1 d . . .
N2 N 0.3499(2) 0.5369(2) 0.57417(18) 0.0300(6) Uani 1 1 d . . .
N3 N 0.0212(2) 0.6298(2) 0.37917(18) 0.0309(6) Uani 1 1 d . . .
N4 N 0.10843(19) 0.5103(2) 0.39537(17) 0.0276(6) Uani 1 1 d . . .
C1 C 0.3648(2) 0.5337(3) 0.6570(2) 0.0316(8) Uani 1 1 d . . .
C2 C 0.3014(2) 0.6709(3) 0.6064(2) 0.0313(8) Uani 1 1 d . . .
C3 C 0.2642(3) 0.7585(3) 0.5956(3) 0.0384(9) Uani 1 1 d . . .
H3 H 0.2580 0.7920 0.6407 0.046 Uiso 1 1 calc R . .
C4 C 0.2368(3) 0.7942(3) 0.5170(3) 0.0397(9) Uani 1 1 d . . .
H4 H 0.2113 0.8542 0.5075 0.048 Uiso 1 1 calc R . .
C5 C 0.2453(3) 0.7449(3) 0.4504(3) 0.0406(9) Uani 1 1 d . . .
H5 H 0.2252 0.7719 0.3967 0.049 Uiso 1 1 calc R . .
C6 C 0.2823(3) 0.6575(3) 0.4608(2) 0.0336(8) Uani 1 1 d . . .
H6 H 0.2879 0.6238 0.4155 0.040 Uiso 1 1 calc R . .
C7 C 0.3108(2) 0.6216(2) 0.5408(2) 0.0313(8) Uani 1 1 d . . .
C8 C 0.3347(3) 0.6396(3) 0.7597(2) 0.0391(9) Uani 1 1 d . . .
H8A H 0.3406 0.5829 0.7930 0.047 Uiso 1 1 calc R . .
H8B H 0.2761 0.6684 0.7538 0.047 Uiso 1 1 calc R . .
C9 C 0.4105(4) 0.7051(4) 0.8053(3) 0.0632(14) Uani 1 1 d . . .
H9A H 0.4684 0.6791 0.8073 0.095 Uiso 1 1 calc R . .
H9B H 0.4113 0.7144 0.8620 0.095 Uiso 1 1 calc R . .
H9C H 0.4008 0.7643 0.7762 0.095 Uiso 1 1 calc R . .
C10 C 0.3688(3) 0.4629(3) 0.5281(2) 0.0335(8) Uani 1 1 d . . .
C11 C 0.3998(3) 0.4725(3) 0.4605(2) 0.0372(9) Uani 1 1 d . . .
H11 H 0.4057 0.5283 0.4340 0.045 Uiso 1 1 calc R . .
C12 C 0.4204(3) 0.3828(3) 0.4399(3) 0.0423(10) Uani 1 1 d . . .
H12 H 0.4434 0.3681 0.3973 0.051 Uiso 1 1 calc R . .
C13 C 0.4011(3) 0.3193(3) 0.4933(2) 0.0411(9) Uani 1 1 d . . .
H13 H 0.4093 0.2547 0.4930 0.049 Uiso 1 1 calc R . .
C14 C 0.3673(3) 0.3685(3) 0.5480(2) 0.0365(9) Uani 1 1 d . . .
H14 H 0.3476 0.3430 0.5896 0.044 Uiso 1 1 calc R . .
C15 C 0.1554(3) 0.4348(2) 0.3755(2) 0.0291(8) Uani 1 1 d . . .
C16 C 0.1983(3) 0.4375(3) 0.3151(2) 0.0334(8) Uani 1 1 d . . .
H16 H 0.2068 0.4901 0.2859 0.040 Uiso 1 1 calc R . .
C17 C 0.2258(3) 0.3467(3) 0.3071(2) 0.0380(9) Uani 1 1 d . . .
H17 H 0.2558 0.3275 0.2707 0.046 Uiso 1 1 calc R . .
C18 C 0.2016(3) 0.2896(3) 0.3615(3) 0.0398(9) Uani 1 1 d . . .
H18 H 0.2124 0.2253 0.3679 0.048 Uiso 1 1 calc R . .
C19 C 0.1585(3) 0.3433(2) 0.4050(2) 0.0339(8) Uani 1 1 d . . .
H19 H 0.1360 0.3222 0.4463 0.041 Uiso 1 1 calc R . .
C20 C 0.0549(3) 0.5693(2) 0.3380(2) 0.0307(8) Uani 1 1 d . . .
C21 C 0.0539(2) 0.6100(2) 0.4638(2) 0.0292(7) Uani 1 1 d . . .
C22 C 0.0392(3) 0.6530(3) 0.5303(2) 0.0339(8) Uani 1 1 d . . .
H22 H 0.0031 0.7068 0.5228 0.041 Uiso 1 1 calc R . .
C23 C 0.0795(3) 0.6138(3) 0.6076(2) 0.0357(8) Uani 1 1 d . . .
H23 H 0.0718 0.6419 0.6545 0.043 Uiso 1 1 calc R . .
C24 C 0.1314(2) 0.5340(3) 0.6186(2) 0.0329(8) Uani 1 1 d . . .
H24 H 0.1567 0.5080 0.6725 0.039 Uiso 1 1 calc R . .
C25 C 0.1467(2) 0.4918(3) 0.5523(2) 0.0306(8) Uani 1 1 d . . .
H25 H 0.1822 0.4376 0.5595 0.037 Uiso 1 1 calc R . .
C26 C 0.1077(2) 0.5327(2) 0.4750(2) 0.0272(7) Uani 1 1 d . . .
C27 C -0.0448(3) 0.7036(3) 0.3406(3) 0.0405(9) Uani 1 1 d . . .
H27A H -0.0887 0.7081 0.3697 0.049 Uiso 1 1 calc R . .
H27B H -0.0785 0.6878 0.2818 0.049 Uiso 1 1 calc R . .
C28 C 0.0012(3) 0.7950(3) 0.3447(3) 0.0473(11) Uani 1 1 d . . .
H28A H 0.0344 0.8109 0.4029 0.071 Uiso 1 1 calc R . .
H28B H -0.0443 0.8424 0.3195 0.071 Uiso 1 1 calc R . .
H28C H 0.0433 0.7913 0.3145 0.071 Uiso 1 1 calc R . .
O1A O 0.5161(2) 0.2903(3) 0.8748(2) 0.0680(10) Uani 1 1 d . . .
C1A C 0.4838(3) 0.3426(3) 0.8241(3) 0.0462(10) Uani 1 1 d . . .
O2A O 0.6036(3) 0.4876(4) 0.7315(3) 0.0881(14) Uani 1 1 d . . .
C2A C 0.5407(3) 0.4690(4) 0.7362(3) 0.0484(11) Uani 1 1 d . . .
O3A O -0.1358(2) 0.4567(3) 0.1787(2) 0.0594(9) Uani 1 1 d . . .
C3A C -0.0738(3) 0.5014(3) 0.1905(3) 0.0464(11) Uani 1 1 d . . .
O4A O -0.0053(4) 0.6008(3) 0.0286(2) 0.1079(19) Uani 1 1 d . . .
C4A C 0.0058(5) 0.5889(3) 0.0971(3) 0.0650(16) Uani 1 1 d . . .
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'
Fe Fe 0.3463 0.8444 '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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2A Ir1 C1A 92.69(19) . . ?
C2A Ir1 C1 89.47(17) . . ?
C1A Ir1 C1 176.09(17) . . ?
C2A Ir1 Cl1 176.93(16) . . ?
C1A Ir1 Cl1 87.29(13) . . ?
C1 Ir1 Cl1 90.73(11) . . ?
C3A Ir2 C4A 92.5(2) . . ?
C3A Ir2 C20 91.72(17) . . ?
C4A Ir2 C20 175.30(19) . . ?
C3A Ir2 Cl2 178.18(15) . . ?
C4A Ir2 Cl2 88.31(19) . . ?
C20 Ir2 Cl2 87.42(10) . . ?
C17 Fe1 C12 102.08(17) . . ?
C17 Fe1 C18 40.26(17) . . ?
C12 Fe1 C18 119.24(17) . . ?
C17 Fe1 C13 115.34(16) . . ?
C12 Fe1 C13 40.44(18) . . ?
C18 Fe1 C13 103.49(17) . . ?
C17 Fe1 C14 152.22(16) . . ?
C12 Fe1 C14 68.46(18) . . ?
C18 Fe1 C14 120.13(17) . . ?
C13 Fe1 C14 40.76(16) . . ?
C17 Fe1 C19 68.02(16) . . ?
C12 Fe1 C19 157.42(16) . . ?
C18 Fe1 C19 40.38(16) . . ?
C13 Fe1 C19 123.79(17) . . ?
C14 Fe1 C19 110.38(17) . . ?
C17 Fe1 C11 121.91(17) . . ?
C12 Fe1 C11 40.60(17) . . ?
C18 Fe1 C11 156.74(16) . . ?
C13 Fe1 C11 68.25(17) . . ?
C14 Fe1 C11 68.61(17) . . ?
C19 Fe1 C11 161.67(16) . . ?
C17 Fe1 C16 40.36(15) . . ?
C12 Fe1 C16 117.79(18) . . ?
C18 Fe1 C16 68.02(16) . . ?
C13 Fe1 C16 150.98(16) . . ?
C14 Fe1 C16 167.06(15) . . ?
C19 Fe1 C16 68.54(16) . . ?
C11 Fe1 C16 108.11(16) . . ?
C17 Fe1 C15 67.48(15) . . ?
C12 Fe1 C15 156.17(17) . . ?
C18 Fe1 C15 67.40(15) . . ?
C13 Fe1 C15 163.27(17) . . ?
C14 Fe1 C15 130.44(16) . . ?
C19 Fe1 C15 40.35(14) . . ?
C11 Fe1 C15 125.55(15) . . ?
C16 Fe1 C15 40.55(15) . . ?
C17 Fe1 C10 161.37(17) . . ?
C12 Fe1 C10 67.47(16) . . ?
C18 Fe1 C10 158.26(17) . . ?
C13 Fe1 C10 67.41(16) . . ?
C14 Fe1 C10 40.22(16) . . ?
C19 Fe1 C10 127.21(16) . . ?
C11 Fe1 C10 40.29(15) . . ?
C16 Fe1 C10 129.45(15) . . ?
C15 Fe1 C10 115.68(15) . . ?
C1 N1 C2 111.3(3) . . ?
C1 N1 C8 124.5(3) . . ?
C2 N1 C8 124.2(3) . . ?
C1 N2 C7 110.3(3) . . ?
C1 N2 C10 124.1(3) . . ?
C7 N2 C10 125.5(3) . . ?
C20 N3 C21 110.1(3) . . ?
C20 N3 C27 125.7(3) . . ?
C21 N3 C27 124.1(3) . . ?
C20 N4 C26 110.1(3) . . ?
C20 N4 C15 123.7(3) . . ?
C26 N4 C15 126.2(3) . . ?
N1 C1 N2 106.0(3) . . ?
N1 C1 Ir1 125.3(3) . . ?
N2 C1 Ir1 128.5(3) . . ?
C7 C2 C3 121.8(3) . . ?
C7 C2 N1 106.2(3) . . ?
C3 C2 N1 132.0(3) . . ?
C4 C3 C2 116.9(4) . . ?
C4 C3 H3 121.5 . . ?
C2 C3 H3 121.5 . . ?
C3 C4 C5 121.7(4) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C6 C5 C4 121.6(4) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 116.6(4) . . ?
C5 C6 H6 121.7 . . ?
C7 C6 H6 121.7 . . ?
C2 C7 C6 121.3(3) . . ?
C2 C7 N2 106.1(3) . . ?
C6 C7 N2 132.5(3) . . ?
N1 C8 C9 112.5(3) . . ?
N1 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C14 C10 C11 109.4(4) . . ?
C14 C10 N2 124.9(3) . . ?
C11 C10 N2 125.4(4) . . ?
C14 C10 Fe1 69.4(2) . . ?
C11 C10 Fe1 69.4(2) . . ?
N2 C10 Fe1 131.9(3) . . ?
C10 C11 C12 106.8(4) . . ?
C10 C11 Fe1 70.3(2) . . ?
C12 C11 Fe1 69.1(2) . . ?
C10 C11 H11 126.6 . . ?
C12 C11 H11 126.6 . . ?
Fe1 C11 H11 125.6 . . ?
C13 C12 C11 108.6(4) . . ?
C13 C12 Fe1 70.0(2) . . ?
C11 C12 Fe1 70.3(2) . . ?
C13 C12 H12 125.7 . . ?
C11 C12 H12 125.7 . . ?
Fe1 C12 H12 125.6 . . ?
C12 C13 C14 108.5(4) . . ?
C12 C13 Fe1 69.6(2) . . ?
C14 C13 Fe1 70.1(2) . . ?
C12 C13 H13 125.8 . . ?
C14 C13 H13 125.8 . . ?
Fe1 C13 H13 126.2 . . ?
C10 C14 C13 106.6(4) . . ?
C10 C14 Fe1 70.4(2) . . ?
C13 C14 Fe1 69.2(2) . . ?
C10 C14 H14 126.7 . . ?
C13 C14 H14 126.7 . . ?
Fe1 C14 H14 125.4 . . ?
C19 C15 C16 108.7(3) . . ?
C19 C15 N4 126.1(3) . . ?
C16 C15 N4 124.8(3) . . ?
C19 C15 Fe1 69.5(2) . . ?
C16 C15 Fe1 69.4(2) . . ?
N4 C15 Fe1 132.3(2) . . ?
C17 C16 C15 106.6(3) . . ?
C17 C16 Fe1 69.1(2) . . ?
C15 C16 Fe1 70.0(2) . . ?
C17 C16 H16 126.7 . . ?
C15 C16 H16 126.7 . . ?
Fe1 C16 H16 125.8 . . ?
C18 C17 C16 108.9(4) . . ?
C18 C17 Fe1 69.9(2) . . ?
C16 C17 Fe1 70.6(2) . . ?
C18 C17 H17 125.5 . . ?
C16 C17 H17 125.5 . . ?
Fe1 C17 H17 125.5 . . ?
C17 C18 C19 108.8(4) . . ?
C17 C18 Fe1 69.8(2) . . ?
C19 C18 Fe1 70.4(2) . . ?
C17 C18 H18 125.6 . . ?
C19 C18 H18 125.6 . . ?
Fe1 C18 H18 125.7 . . ?
C18 C19 C15 106.9(3) . . ?
C18 C19 Fe1 69.2(2) . . ?
C15 C19 Fe1 70.2(2) . . ?
C18 C19 H19 126.5 . . ?
C15 C19 H19 126.5 . . ?
Fe1 C19 H19 125.7 . . ?
N3 C20 N4 106.9(3) . . ?
N3 C20 Ir2 123.3(3) . . ?
N4 C20 Ir2 129.8(3) . . ?
C26 C21 C22 121.5(3) . . ?
C26 C21 N3 107.3(3) . . ?
C22 C21 N3 131.2(3) . . ?
C23 C22 C21 116.9(4) . . ?
C23 C22 H22 121.6 . . ?
C21 C22 H22 121.6 . . ?
C22 C23 C24 121.7(3) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C25 C24 C23 121.4(3) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C26 C25 C24 116.6(4) . . ?
C26 C25 H25 121.7 . . ?
C24 C25 H25 121.7 . . ?
C21 C26 C25 121.9(3) . . ?
C21 C26 N4 105.5(3) . . ?
C25 C26 N4 132.6(3) . . ?
N3 C27 C28 111.5(3) . . ?
N3 C27 H27A 109.3 . . ?
C28 C27 H27A 109.3 . . ?
N3 C27 H27B 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1A C1A Ir1 178.3(4) . . ?
O2A C2A Ir1 177.6(6) . . ?
O3A C3A Ir2 179.3(5) . . ?
O4A C4A Ir2 177.4(5) . . ?
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 C2A 1.883(5) . ?
Ir1 C1A 1.885(4) . ?
Ir1 C1 2.084(4) . ?
Ir1 Cl1 2.3466(12) . ?
Ir2 C3A 1.840(5) . ?
Ir2 C4A 1.875(5) . ?
Ir2 C20 2.075(4) . ?
Ir2 Cl2 2.3524(12) . ?
Fe1 C17 2.035(4) . ?
Fe1 C12 2.037(4) . ?
Fe1 C18 2.037(4) . ?
Fe1 C13 2.042(4) . ?
Fe1 C14 2.054(4) . ?
Fe1 C19 2.053(4) . ?
Fe1 C11 2.054(4) . ?
Fe1 C16 2.055(4) . ?
Fe1 C15 2.063(4) . ?
Fe1 C10 2.066(4) . ?
N1 C1 1.353(5) . ?
N1 C2 1.391(5) . ?
N1 C8 1.484(5) . ?
N2 C1 1.359(5) . ?
N2 C7 1.407(5) . ?
N2 C10 1.428(5) . ?
N3 C20 1.350(5) . ?
N3 C21 1.392(5) . ?
N3 C27 1.482(5) . ?
N4 C20 1.357(5) . ?
N4 C26 1.412(4) . ?
N4 C15 1.433(5) . ?
C2 C7 1.387(5) . ?
C2 C3 1.389(5) . ?
C3 C4 1.369(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(5) . ?
C6 H6 0.9500 . ?
C8 C9 1.517(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C14 1.417(6) . ?
C10 C11 1.419(5) . ?
C11 C12 1.419(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.410(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.426(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C19 1.420(5) . ?
C15 C16 1.427(5) . ?
C16 C17 1.411(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.401(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.412(6) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C21 C26 1.383(5) . ?
C21 C22 1.393(5) . ?
C22 C23 1.378(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.396(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(5) . ?
C25 H25 0.9500 . ?
C27 C28 1.505(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O1A C1A 1.135(5) . ?
O2A C2A 1.060(6) . ?
O3A C3A 1.134(6) . ?
O4A C4A 1.141(6) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N2 -0.2(4) . . . . ?
C8 N1 C1 N2 177.1(3) . . . . ?
C2 N1 C1 Ir1 175.5(2) . . . . ?
C8 N1 C1 Ir1 -7.2(5) . . . . ?
C7 N2 C1 N1 0.3(4) . . . . ?
C10 N2 C1 N1 -177.7(3) . . . . ?
C7 N2 C1 Ir1 -175.1(3) . . . . ?
C10 N2 C1 Ir1 6.9(5) . . . . ?
C2A Ir1 C1 N1 -102.4(3) . . . . ?
Cl1 Ir1 C1 N1 80.6(3) . . . . ?
C2A Ir1 C1 N2 72.2(4) . . . . ?
Cl1 Ir1 C1 N2 -104.7(3) . . . . ?
C1 N1 C2 C7 0.0(4) . . . . ?
C8 N1 C2 C7 -177.4(3) . . . . ?
C1 N1 C2 C3 179.8(4) . . . . ?
C8 N1 C2 C3 2.5(6) . . . . ?
C7 C2 C3 C4 0.1(6) . . . . ?
N1 C2 C3 C4 -179.7(4) . . . . ?
C2 C3 C4 C5 0.4(6) . . . . ?
C3 C4 C5 C6 -0.3(6) . . . . ?
C4 C5 C6 C7 -0.2(6) . . . . ?
C3 C2 C7 C6 -0.6(6) . . . . ?
N1 C2 C7 C6 179.2(3) . . . . ?
C3 C2 C7 N2 -179.6(3) . . . . ?
N1 C2 C7 N2 0.2(4) . . . . ?
C5 C6 C7 C2 0.7(5) . . . . ?
C5 C6 C7 N2 179.3(4) . . . . ?
C1 N2 C7 C2 -0.4(4) . . . . ?
C10 N2 C7 C2 177.6(3) . . . . ?
C1 N2 C7 C6 -179.2(4) . . . . ?
C10 N2 C7 C6 -1.2(6) . . . . ?
C1 N1 C8 C9 103.7(5) . . . . ?
C2 N1 C8 C9 -79.3(5) . . . . ?
C1 N2 C10 C14 28.7(5) . . . . ?
C7 N2 C10 C14 -149.0(4) . . . . ?
C1 N2 C10 C11 -145.1(4) . . . . ?
C7 N2 C10 C11 37.2(5) . . . . ?
C1 N2 C10 Fe1 121.6(4) . . . . ?
C7 N2 C10 Fe1 -56.1(5) . . . . ?
C17 Fe1 C10 C14 -141.4(5) . . . . ?
C12 Fe1 C10 C14 -82.8(3) . . . . ?
C18 Fe1 C10 C14 30.0(5) . . . . ?
C13 Fe1 C10 C14 -38.9(2) . . . . ?
C19 Fe1 C10 C14 77.3(3) . . . . ?
C11 Fe1 C10 C14 -121.4(3) . . . . ?
C16 Fe1 C10 C14 169.0(2) . . . . ?
C15 Fe1 C10 C14 123.1(2) . . . . ?
C17 Fe1 C10 C11 -20.0(6) . . . . ?
C12 Fe1 C10 C11 38.6(3) . . . . ?
C18 Fe1 C10 C11 151.4(4) . . . . ?
C13 Fe1 C10 C11 82.5(3) . . . . ?
C14 Fe1 C10 C11 121.4(3) . . . . ?
C19 Fe1 C10 C11 -161.3(2) . . . . ?
C16 Fe1 C10 C11 -69.6(3) . . . . ?
C15 Fe1 C10 C11 -115.5(2) . . . . ?
C17 Fe1 C10 N2 99.6(6) . . . . ?
C12 Fe1 C10 N2 158.2(4) . . . . ?
C18 Fe1 C10 N2 -89.0(6) . . . . ?
C13 Fe1 C10 N2 -157.8(4) . . . . ?
C14 Fe1 C10 N2 -119.0(5) . . . . ?
C19 Fe1 C10 N2 -41.7(4) . . . . ?
C11 Fe1 C10 N2 119.6(5) . . . . ?
C16 Fe1 C10 N2 50.0(4) . . . . ?
C15 Fe1 C10 N2 4.1(4) . . . . ?
C14 C10 C11 C12 -1.8(4) . . . . ?
N2 C10 C11 C12 172.9(3) . . . . ?
Fe1 C10 C11 C12 -59.7(3) . . . . ?
C14 C10 C11 Fe1 57.9(3) . . . . ?
N2 C10 C11 Fe1 -127.4(4) . . . . ?
C17 Fe1 C11 C10 172.6(2) . . . . ?
C12 Fe1 C11 C10 -117.7(4) . . . . ?
C18 Fe1 C11 C10 -153.3(4) . . . . ?
C13 Fe1 C11 C10 -80.3(3) . . . . ?
C14 Fe1 C11 C10 -36.3(2) . . . . ?
C19 Fe1 C11 C10 54.1(6) . . . . ?
C16 Fe1 C11 C10 130.4(2) . . . . ?
C15 Fe1 C11 C10 88.9(3) . . . . ?
C17 Fe1 C11 C12 -69.7(3) . . . . ?
C18 Fe1 C11 C12 -35.5(5) . . . . ?
C13 Fe1 C11 C12 37.5(3) . . . . ?
C14 Fe1 C11 C12 81.4(3) . . . . ?
C19 Fe1 C11 C12 171.8(5) . . . . ?
C16 Fe1 C11 C12 -111.9(3) . . . . ?
C15 Fe1 C11 C12 -153.4(2) . . . . ?
C10 Fe1 C11 C12 117.7(4) . . . . ?
C10 C11 C12 C13 0.8(4) . . . . ?
Fe1 C11 C12 C13 -59.7(3) . . . . ?
C10 C11 C12 Fe1 60.5(3) . . . . ?
C17 Fe1 C12 C13 -115.1(2) . . . . ?
C18 Fe1 C12 C13 -75.8(3) . . . . ?
C14 Fe1 C12 C13 37.6(2) . . . . ?
C19 Fe1 C12 C13 -53.9(5) . . . . ?
C11 Fe1 C12 C13 119.4(3) . . . . ?
C16 Fe1 C12 C13 -154.9(2) . . . . ?
C15 Fe1 C12 C13 -176.1(3) . . . . ?
C10 Fe1 C12 C13 81.1(3) . . . . ?
C17 Fe1 C12 C11 125.5(2) . . . . ?
C18 Fe1 C12 C11 164.8(2) . . . . ?
C13 Fe1 C12 C11 -119.4(3) . . . . ?
C14 Fe1 C12 C11 -81.8(3) . . . . ?
C19 Fe1 C12 C11 -173.3(4) . . . . ?
C16 Fe1 C12 C11 85.7(3) . . . . ?
C15 Fe1 C12 C11 64.5(5) . . . . ?
C10 Fe1 C12 C11 -38.3(2) . . . . ?
C11 C12 C13 C14 0.5(4) . . . . ?
Fe1 C12 C13 C14 -59.5(3) . . . . ?
C11 C12 C13 Fe1 60.0(3) . . . . ?
C17 Fe1 C13 C12 78.5(3) . . . . ?
C18 Fe1 C13 C12 119.5(3) . . . . ?
C14 Fe1 C13 C12 -119.6(4) . . . . ?
C19 Fe1 C13 C12 158.1(2) . . . . ?
C11 Fe1 C13 C12 -37.6(2) . . . . ?
C16 Fe1 C13 C12 50.7(4) . . . . ?
C15 Fe1 C13 C12 174.5(5) . . . . ?
C10 Fe1 C13 C12 -81.3(3) . . . . ?
C17 Fe1 C13 C14 -161.8(2) . . . . ?
C12 Fe1 C13 C14 119.6(4) . . . . ?
C18 Fe1 C13 C14 -120.8(3) . . . . ?
C19 Fe1 C13 C14 -82.3(3) . . . . ?
C11 Fe1 C13 C14 82.0(3) . . . . ?
C16 Fe1 C13 C14 170.3(3) . . . . ?
C15 Fe1 C13 C14 -65.9(6) . . . . ?
C10 Fe1 C13 C14 38.4(2) . . . . ?
C11 C10 C14 C13 2.1(4) . . . . ?
N2 C10 C14 C13 -172.7(3) . . . . ?
Fe1 C10 C14 C13 60.0(3) . . . . ?
C11 C10 C14 Fe1 -57.9(3) . . . . ?
N2 C10 C14 Fe1 127.4(4) . . . . ?
C12 C13 C14 C10 -1.5(4) . . . . ?
Fe1 C13 C14 C10 -60.7(2) . . . . ?
C12 C13 C14 Fe1 59.2(3) . . . . ?
C17 Fe1 C14 C10 154.7(3) . . . . ?
C12 Fe1 C14 C10 80.1(2) . . . . ?
C18 Fe1 C14 C10 -167.7(2) . . . . ?
C13 Fe1 C14 C10 117.4(4) . . . . ?
C19 Fe1 C14 C10 -124.0(2) . . . . ?
C11 Fe1 C14 C10 36.4(2) . . . . ?
C16 Fe1 C14 C10 -41.3(8) . . . . ?
C15 Fe1 C14 C10 -82.8(3) . . . . ?
C17 Fe1 C14 C13 37.2(5) . . . . ?
C12 Fe1 C14 C13 -37.3(3) . . . . ?
C18 Fe1 C14 C13 74.9(3) . . . . ?
C19 Fe1 C14 C13 118.5(3) . . . . ?
C11 Fe1 C14 C13 -81.1(3) . . . . ?
C16 Fe1 C14 C13 -158.7(7) . . . . ?
C15 Fe1 C14 C13 159.8(2) . . . . ?
C10 Fe1 C14 C13 -117.4(4) . . . . ?
C20 N4 C15 C19 -133.3(4) . . . . ?
C26 N4 C15 C19 44.2(5) . . . . ?
C20 N4 C15 C16 39.2(5) . . . . ?
C26 N4 C15 C16 -143.3(4) . . . . ?
C20 N4 C15 Fe1 132.3(3) . . . . ?
C26 N4 C15 Fe1 -50.1(5) . . . . ?
C17 Fe1 C15 C19 82.1(2) . . . . ?
C12 Fe1 C15 C19 149.9(4) . . . . ?
C18 Fe1 C15 C19 38.3(2) . . . . ?
C13 Fe1 C15 C19 -21.2(6) . . . . ?
C14 Fe1 C15 C19 -72.8(3) . . . . ?
C11 Fe1 C15 C19 -163.9(2) . . . . ?
C16 Fe1 C15 C19 120.4(3) . . . . ?
C10 Fe1 C15 C19 -118.1(2) . . . . ?
C17 Fe1 C15 C16 -38.4(2) . . . . ?
C12 Fe1 C15 C16 29.4(5) . . . . ?
C18 Fe1 C15 C16 -82.1(2) . . . . ?
C13 Fe1 C15 C16 -141.7(5) . . . . ?
C14 Fe1 C15 C16 166.8(2) . . . . ?
C19 Fe1 C15 C16 -120.4(3) . . . . ?
C11 Fe1 C15 C16 75.7(3) . . . . ?
C10 Fe1 C15 C16 121.5(2) . . . . ?
C17 Fe1 C15 N4 -157.3(4) . . . . ?
C12 Fe1 C15 N4 -89.5(5) . . . . ?
C18 Fe1 C15 N4 159.0(4) . . . . ?
C13 Fe1 C15 N4 99.4(6) . . . . ?
C14 Fe1 C15 N4 47.9(4) . . . . ?
C19 Fe1 C15 N4 120.6(4) . . . . ?
C11 Fe1 C15 N4 -43.3(4) . . . . ?
C16 Fe1 C15 N4 -118.9(4) . . . . ?
C10 Fe1 C15 N4 2.6(4) . . . . ?
C19 C15 C16 C17 1.2(4) . . . . ?
N4 C15 C16 C17 -172.5(3) . . . . ?
Fe1 C15 C16 C17 59.6(3) . . . . ?
C19 C15 C16 Fe1 -58.5(3) . . . . ?
N4 C15 C16 Fe1 127.9(3) . . . . ?
C12 Fe1 C16 C17 75.2(3) . . . . ?
C18 Fe1 C16 C17 -37.3(2) . . . . ?
C13 Fe1 C16 C17 40.7(4) . . . . ?
C14 Fe1 C16 C17 -168.6(7) . . . . ?
C19 Fe1 C16 C17 -80.9(3) . . . . ?
C11 Fe1 C16 C17 118.3(3) . . . . ?
C15 Fe1 C16 C17 -117.7(3) . . . . ?
C10 Fe1 C16 C17 157.9(2) . . . . ?
C17 Fe1 C16 C15 117.7(3) . . . . ?
C12 Fe1 C16 C15 -167.0(2) . . . . ?
C18 Fe1 C16 C15 80.5(2) . . . . ?
C13 Fe1 C16 C15 158.4(3) . . . . ?
C14 Fe1 C16 C15 -50.9(8) . . . . ?
C19 Fe1 C16 C15 36.9(2) . . . . ?
C11 Fe1 C16 C15 -124.0(2) . . . . ?
C10 Fe1 C16 C15 -84.3(3) . . . . ?
C15 C16 C17 C18 -0.6(4) . . . . ?
Fe1 C16 C17 C18 59.6(3) . . . . ?
C15 C16 C17 Fe1 -60.3(3) . . . . ?
C12 Fe1 C17 C18 121.3(3) . . . . ?
C13 Fe1 C17 C18 80.8(3) . . . . ?
C14 Fe1 C17 C18 54.9(5) . . . . ?
C19 Fe1 C17 C18 -37.4(2) . . . . ?
C11 Fe1 C17 C18 160.0(2) . . . . ?
C16 Fe1 C17 C18 -119.7(4) . . . . ?
C15 Fe1 C17 C18 -81.1(3) . . . . ?
C10 Fe1 C17 C18 175.1(4) . . . . ?
C12 Fe1 C17 C16 -119.0(3) . . . . ?
C18 Fe1 C17 C16 119.7(4) . . . . ?
C13 Fe1 C17 C16 -159.5(2) . . . . ?
C14 Fe1 C17 C16 174.6(3) . . . . ?
C19 Fe1 C17 C16 82.3(3) . . . . ?
C11 Fe1 C17 C16 -80.4(3) . . . . ?
C15 Fe1 C17 C16 38.5(2) . . . . ?
C10 Fe1 C17 C16 -65.3(6) . . . . ?
C16 C17 C18 C19 -0.2(5) . . . . ?
Fe1 C17 C18 C19 59.9(3) . . . . ?
C16 C17 C18 Fe1 -60.0(3) . . . . ?
C12 Fe1 C18 C17 -73.1(3) . . . . ?
C13 Fe1 C18 C17 -113.4(3) . . . . ?
C14 Fe1 C18 C17 -153.9(2) . . . . ?
C19 Fe1 C18 C17 119.6(3) . . . . ?
C11 Fe1 C18 C17 -47.5(5) . . . . ?
C16 Fe1 C18 C17 37.4(2) . . . . ?
C15 Fe1 C18 C17 81.3(3) . . . . ?
C10 Fe1 C18 C17 -175.7(4) . . . . ?
C17 Fe1 C18 C19 -119.6(3) . . . . ?
C12 Fe1 C18 C19 167.2(2) . . . . ?
C13 Fe1 C18 C19 126.9(2) . . . . ?
C14 Fe1 C18 C19 86.5(3) . . . . ?
C11 Fe1 C18 C19 -167.1(4) . . . . ?
C16 Fe1 C18 C19 -82.3(2) . . . . ?
C15 Fe1 C18 C19 -38.3(2) . . . . ?
C10 Fe1 C18 C19 64.6(5) . . . . ?
C17 C18 C19 C15 0.9(4) . . . . ?
Fe1 C18 C19 C15 60.3(3) . . . . ?
C17 C18 C19 Fe1 -59.5(3) . . . . ?
C16 C15 C19 C18 -1.2(4) . . . . ?
N4 C15 C19 C18 172.3(3) . . . . ?
Fe1 C15 C19 C18 -59.7(3) . . . . ?
C16 C15 C19 Fe1 58.5(3) . . . . ?
N4 C15 C19 Fe1 -128.0(3) . . . . ?
C17 Fe1 C19 C18 37.3(2) . . . . ?
C12 Fe1 C19 C18 -30.2(5) . . . . ?
C13 Fe1 C19 C18 -69.3(3) . . . . ?
C14 Fe1 C19 C18 -112.9(2) . . . . ?
C11 Fe1 C19 C18 163.7(5) . . . . ?
C16 Fe1 C19 C18 80.9(3) . . . . ?
C15 Fe1 C19 C18 117.9(3) . . . . ?
C10 Fe1 C19 C18 -155.2(2) . . . . ?
C17 Fe1 C19 C15 -80.6(2) . . . . ?
C12 Fe1 C19 C15 -148.1(4) . . . . ?
C18 Fe1 C19 C15 -117.9(3) . . . . ?
C13 Fe1 C19 C15 172.8(2) . . . . ?
C14 Fe1 C19 C15 129.2(2) . . . . ?
C11 Fe1 C19 C15 45.8(6) . . . . ?
C16 Fe1 C19 C15 -37.0(2) . . . . ?
C10 Fe1 C19 C15 86.9(3) . . . . ?
C21 N3 C20 N4 0.5(4) . . . . ?
C27 N3 C20 N4 -176.4(3) . . . . ?
C21 N3 C20 Ir2 -178.5(2) . . . . ?
C27 N3 C20 Ir2 4.6(5) . . . . ?
C26 N4 C20 N3 1.1(4) . . . . ?
C15 N4 C20 N3 179.0(3) . . . . ?
C26 N4 C20 Ir2 180.0(3) . . . . ?
C15 N4 C20 Ir2 -2.1(5) . . . . ?
C3A Ir2 C20 N3 -89.2(3) . . . . ?
Cl2 Ir2 C20 N3 89.2(3) . . . . ?
C3A Ir2 C20 N4 92.1(4) . . . . ?
Cl2 Ir2 C20 N4 -89.5(3) . . . . ?
C20 N3 C21 C26 -1.9(4) . . . . ?
C27 N3 C21 C26 175.1(3) . . . . ?
C20 N3 C21 C22 179.3(4) . . . . ?
C27 N3 C21 C22 -3.7(6) . . . . ?
C26 C21 C22 C23 -1.1(5) . . . . ?
N3 C21 C22 C23 177.6(4) . . . . ?
C21 C22 C23 C24 -1.0(5) . . . . ?
C22 C23 C24 C25 1.8(6) . . . . ?
C23 C24 C25 C26 -0.3(5) . . . . ?
C22 C21 C26 C25 2.6(5) . . . . ?
N3 C21 C26 C25 -176.3(3) . . . . ?
C22 C21 C26 N4 -178.6(3) . . . . ?
N3 C21 C26 N4 2.4(4) . . . . ?
C24 C25 C26 C21 -1.8(5) . . . . ?
C24 C25 C26 N4 179.8(4) . . . . ?
C20 N4 C26 C21 -2.2(4) . . . . ?
C15 N4 C26 C21 180.0(3) . . . . ?
C20 N4 C26 C25 176.4(4) . . . . ?
C15 N4 C26 C25 -1.5(6) . . . . ?
C20 N3 C27 C28 -98.6(4) . . . . ?
C21 N3 C27 C28 84.9(5) . . . . ?
