#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:56:22 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178674 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/85/4078558.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_4078558
loop_
_publ_author_name
'Zhang, Qiang'
'Xiang, Li'
'Deng, Liang'
_publ_section_title
;
 Dinuclear Iron--Imido Complexes withN-Heterocyclic Carbene Ligation:
 Synthesis, Structure, and Redox Reactivity
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              4537
_journal_paper_doi               10.1021/om300319n
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C49 H81 B F5 Fe2 N6'
_chemical_formula_weight         971.71
_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                 107.331(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.110(5)
_cell_length_b                   10.612(2)
_cell_length_c                   22.470(4)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.21
_cell_volume                     5260.4(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0975
_diffrn_reflns_av_sigmaI/netI    0.0927
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            36526
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         0.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  0.9418
_exptl_absorpt_correction_T_min  0.8632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2076
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.305
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         11452
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.1158
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1374P)²+1.6222P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.2048
_reflns_number_gt                7490
_reflns_number_total             11452
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300319n_si_001.cif
_cod_data_source_block           3
_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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        5260.3(18)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4078558
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
Fe1 Fe 0.29395(2) 0.01752(5) 0.24229(2) 0.02617(16) Uani 1 1 d . . .
Fe2 Fe 0.19259(2) 0.04872(4) 0.16378(2) 0.02267(15) Uani 1 1 d . . .
N1 N 0.26910(12) 0.0285(2) 0.15553(14) 0.0238(6) Uani 1 1 d . . .
N2 N 0.21489(12) 0.0394(3) 0.25113(13) 0.0246(6) Uani 1 1 d . . .
N3 N 0.41940(13) 0.1469(3) 0.29471(16) 0.0364(7) Uani 1 1 d . . .
N4 N 0.35030(13) 0.2668(3) 0.31010(15) 0.0334(7) Uani 1 1 d . . .
N5 N 0.11595(12) -0.0758(3) 0.04141(15) 0.0312(7) Uani 1 1 d . . .
N6 N 0.10431(12) -0.1752(3) 0.12122(15) 0.0304(7) Uani 1 1 d . . .
B1 B 0.1401(2) 0.3409(4) 0.0983(2) 0.0433(10) Uani 1 1 d DU . .
F1 F 0.33699(10) -0.1299(2) 0.26749(11) 0.0436(6) Uani 1 1 d . . .
F2 F 0.15976(11) 0.2184(2) 0.12339(11) 0.0491(6) Uani 1 1 d U A .
F3 F 0.1622(4) 0.4335(8) 0.1389(4) 0.070(2) Uani 0.50 1 d PDU A 1
F4 F 0.0794(3) 0.3341(8) 0.0813(4) 0.067(2) Uani 0.50 1 d PDU A 1
F5 F 0.1561(7) 0.3601(15) 0.0463(6) 0.062(3) Uani 0.50 1 d PDU A 1
F3' F 0.1880(4) 0.4106(9) 0.1333(6) 0.092(3) Uani 0.50 1 d PD A 2
F4' F 0.0901(4) 0.3747(7) 0.1150(5) 0.092(3) Uani 0.50 1 d PD A 2
F5' F 0.1362(8) 0.3364(18) 0.0375(6) 0.102(6) Uani 0.50 1 d PD A 2
C1 C 0.35822(16) 0.1559(3) 0.28412(17) 0.0298(8) Uani 1 1 d . . .
C2 C 0.13092(14) -0.0727(3) 0.10447(18) 0.0276(8) Uani 1 1 d . . .
C3 C 0.44895(18) 0.2488(4) 0.3284(2) 0.0436(10) Uani 1 1 d . . .
C4 C 0.40558(18) 0.3256(4) 0.3377(2) 0.0412(10) Uani 1 1 d . . .
C5 C 0.44679(18) 0.0389(4) 0.2708(2) 0.0460(11) Uani 1 1 d . . .
H5 H 0.4125 -0.0079 0.2414 0.055 Uiso 1 1 calc R . .
C6 C 0.4885(2) 0.0816(5) 0.2324(3) 0.0731(17) Uani 1 1 d . . .
H6A H 0.4682 0.1475 0.2030 0.110 Uiso 1 1 calc R . .
H6B H 0.4974 0.0095 0.2093 0.110 Uiso 1 1 calc R . .
H6C H 0.5264 0.1148 0.2605 0.110 Uiso 1 1 calc R . .
C7 C 0.4766(2) -0.0518(5) 0.3229(3) 0.0744(17) Uani 1 1 d . . .
H7A H 0.5105 -0.0096 0.3533 0.112 Uiso 1 1 calc R . .
H7B H 0.4917 -0.1253 0.3057 0.112 Uiso 1 1 calc R . .
H7C H 0.4469 -0.0792 0.3436 0.112 Uiso 1 1 calc R . .
C8 C 0.51605(19) 0.2671(5) 0.3508(3) 0.0640(14) Uani 1 1 d . . .
H8A H 0.5259 0.3361 0.3812 0.096 Uiso 1 1 calc R . .
H8B H 0.5308 0.2877 0.3154 0.096 Uiso 1 1 calc R . .
H8C H 0.5355 0.1894 0.3707 0.096 Uiso 1 1 calc R . .
C9 C 0.4135(2) 0.4497(5) 0.3706(3) 0.0623(14) Uani 1 1 d . . .
H9A H 0.4567 0.4645 0.3912 0.093 Uiso 1 1 calc R . .
H9B H 0.3916 0.4489 0.4018 0.093 Uiso 1 1 calc R . .
H9C H 0.3974 0.5170 0.3403 0.093 Uiso 1 1 calc R . .
C10 C 0.28961(16) 0.3136(3) 0.30788(18) 0.0320(8) Uani 1 1 d . . .
H10 H 0.2601 0.2489 0.2845 0.038 Uiso 1 1 calc R . .
C11 C 0.2738(2) 0.4346(4) 0.2710(3) 0.0520(12) Uani 1 1 d . . .
H11A H 0.3001 0.5026 0.2933 0.078 Uiso 1 1 calc R . .
H11B H 0.2314 0.4563 0.2660 0.078 Uiso 1 1 calc R . .
H11C H 0.2796 0.4233 0.2299 0.078 Uiso 1 1 calc R . .
C12 C 0.2818(2) 0.3205(5) 0.3723(2) 0.0525(12) Uani 1 1 d . . .
H12A H 0.2933 0.2397 0.3936 0.079 Uiso 1 1 calc R . .
H12B H 0.2394 0.3390 0.3687 0.079 Uiso 1 1 calc R . .
H12C H 0.3077 0.3874 0.3963 0.079 Uiso 1 1 calc R . .
C13 C 0.08000(16) -0.1806(4) 0.0186(2) 0.0392(10) Uani 1 1 d . . .
C14 C 0.07270(15) -0.2425(4) 0.0686(2) 0.0394(10) Uani 1 1 d . . .
C15 C 0.13246(17) 0.0253(4) 0.00498(19) 0.0344(8) Uani 1 1 d . . .
H15 H 0.1597 0.0832 0.0360 0.041 Uiso 1 1 calc R . .
C16 C 0.1691(2) -0.0191(5) -0.0377(2) 0.0486(11) Uani 1 1 d . . .
H16A H 0.2036 -0.0697 -0.0136 0.073 Uiso 1 1 calc R . .
H16B H 0.1840 0.0542 -0.0553 0.073 Uiso 1 1 calc R . .
H16C H 0.1433 -0.0703 -0.0716 0.073 Uiso 1 1 calc R . .
C17 C 0.0780(2) 0.1035(5) -0.0295(2) 0.0537(12) Uani 1 1 d . . .
H17A H 0.0517 0.0538 -0.0637 0.080 Uiso 1 1 calc R . .
H17B H 0.0917 0.1792 -0.0464 0.080 Uiso 1 1 calc R . .
H17C H 0.0555 0.1282 -0.0007 0.080 Uiso 1 1 calc R . .
C18 C 0.0564(2) -0.2169(5) -0.0486(2) 0.0641(14) Uani 1 1 d . . .
H18A H 0.0248 -0.2811 -0.0537 0.096 Uiso 1 1 calc R . .
H18B H 0.0896 -0.2507 -0.0626 0.096 Uiso 1 1 calc R . .
H18C H 0.0392 -0.1425 -0.0735 0.096 Uiso 1 1 calc R . .
C19 C 0.0372(2) -0.3603(4) 0.0694(3) 0.0588(13) Uani 1 1 d . . .
H19A H 0.0231 -0.3956 0.0272 0.088 Uiso 1 1 calc R . .
H19B H 0.0022 -0.3405 0.0839 0.088 Uiso 1 1 calc R . .
H19C H 0.0631 -0.4219 0.0975 0.088 Uiso 1 1 calc R . .
C20 C 0.11311(16) -0.2052(3) 0.1872(2) 0.0361(9) Uani 1 1 d . . .
H20 H 0.1349 -0.1320 0.2119 0.043 Uiso 1 1 calc R . .
C21 C 0.15414(19) -0.3193(4) 0.2074(2) 0.0505(11) Uani 1 1 d . . .
H21A H 0.1365 -0.3917 0.1813 0.076 Uiso 1 1 calc R . .
H21B H 0.1582 -0.3388 0.2511 0.076 Uiso 1 1 calc R . .
H21C H 0.1942 -0.3007 0.2029 0.076 Uiso 1 1 calc R . .
C22 C 0.0535(2) -0.2187(5) 0.2028(3) 0.0580(13) Uani 1 1 d . . .
H22A H 0.0258 -0.1509 0.1825 0.087 Uiso 1 1 calc R . .
H22B H 0.0613 -0.2135 0.2480 0.087 Uiso 1 1 calc R . .
H22C H 0.0351 -0.3004 0.1878 0.087 Uiso 1 1 calc R . .
C23 C 0.29762(14) 0.0006(3) 0.11022(16) 0.0208(7) Uani 1 1 d . . .
C24 C 0.31679(15) 0.1019(3) 0.07882(16) 0.0266(7) Uani 1 1 d . . .
C25 C 0.34812(16) 0.0723(3) 0.03669(18) 0.0335(9) Uani 1 1 d . . .
H25 H 0.3625 0.1386 0.0165 0.040 Uiso 1 1 calc R . .
C26 C 0.35894(17) -0.0504(4) 0.02335(19) 0.0355(9) Uani 1 1 d . . .
H26 H 0.3803 -0.0680 -0.0058 0.043 Uiso 1 1 calc R . .
C27 C 0.33851(16) -0.1482(3) 0.05269(17) 0.0309(8) Uani 1 1 d . . .
H27 H 0.3459 -0.2328 0.0431 0.037 Uiso 1 1 calc R . .
C28 C 0.30748(14) -0.1252(3) 0.09593(16) 0.0230(7) Uani 1 1 d . . .
C29 C 0.30407(18) 0.2383(3) 0.0912(2) 0.0387(9) Uani 1 1 d . . .
H29 H 0.2707 0.2389 0.1110 0.046 Uiso 1 1 calc R . .
C30 C 0.2831(2) 0.3163(4) 0.0314(2) 0.0567(12) Uani 1 1 d . . .
H30A H 0.3165 0.3248 0.0132 0.085 Uiso 1 1 calc R . .
H30B H 0.2705 0.4001 0.0411 0.085 Uiso 1 1 calc R . .
H30C H 0.2488 0.2741 0.0016 0.085 Uiso 1 1 calc R . .
C31 C 0.3595(2) 0.2992(4) 0.1366(2) 0.0576(13) Uani 1 1 d . . .
H31A H 0.3698 0.2543 0.1765 0.086 Uiso 1 1 calc R . .
H31B H 0.3506 0.3876 0.1431 0.086 Uiso 1 1 calc R . .
H31C H 0.3938 0.2949 0.1195 0.086 Uiso 1 1 calc R . .
C32 C 0.28438(15) -0.2361(3) 0.12492(18) 0.0300(8) Uani 1 1 d . . .
H32 H 0.2633 -0.2019 0.1544 0.036 Uiso 1 1 calc R . .
C33 C 0.33568(18) -0.3210(4) 0.1621(2) 0.0427(10) Uani 1 1 d . . .
H33A H 0.3572 -0.3560 0.1343 0.064 Uiso 1 1 calc R . .
H33B H 0.3189 -0.3899 0.1809 0.064 Uiso 1 1 calc R . .
H33C H 0.3640 -0.2718 0.1950 0.064 Uiso 1 1 calc R . .
C34 C 0.23834(17) -0.3140(4) 0.0755(2) 0.0422(10) Uani 1 1 d . . .
H34A H 0.2043 -0.2602 0.0533 0.063 Uiso 1 1 calc R . .
H34B H 0.2234 -0.3833 0.0958 0.063 Uiso 1 1 calc R . .
H34C H 0.2578 -0.3484 0.0458 0.063 Uiso 1 1 calc R . .
C35 C 0.18870(15) 0.0401(3) 0.30027(17) 0.0276(8) Uani 1 1 d . . .
C36 C 0.14337(15) 0.1306(4) 0.30040(18) 0.0343(9) Uani 1 1 d . . .
C37 C 0.11922(19) 0.1315(5) 0.3504(2) 0.0515(12) Uani 1 1 d . . .
H37 H 0.0888 0.1914 0.3507 0.062 Uiso 1 1 calc R . .
C38 C 0.1381(2) 0.0481(6) 0.3995(2) 0.0608(14) Uani 1 1 d . . .
H38 H 0.1213 0.0511 0.4332 0.073 Uiso 1 1 calc R . .
C39 C 0.18181(19) -0.0396(5) 0.3987(2) 0.0499(12) Uani 1 1 d . . .
H39 H 0.1946 -0.0977 0.4322 0.060 Uiso 1 1 calc R . .
C40 C 0.20758(16) -0.0458(4) 0.35050(18) 0.0342(8) Uani 1 1 d . . .
C41 C 0.11806(16) 0.2207(4) 0.24739(19) 0.0358(9) Uani 1 1 d . . .
H41 H 0.1494 0.2321 0.2253 0.043 Uiso 1 1 calc R . .
C42 C 0.06189(18) 0.1642(4) 0.2008(2) 0.0470(10) Uani 1 1 d . . .
H42A H 0.0732 0.0871 0.1830 0.070 Uiso 1 1 calc R . .
H42B H 0.0447 0.2250 0.1674 0.070 Uiso 1 1 calc R . .
H42C H 0.0317 0.1442 0.2221 0.070 Uiso 1 1 calc R . .
C43 C 0.1026(2) 0.3520(4) 0.2673(3) 0.0528(12) Uani 1 1 d . . .
H43A H 0.0686 0.3451 0.2848 0.079 Uiso 1 1 calc R . .
H43B H 0.0913 0.4080 0.2310 0.079 Uiso 1 1 calc R . .
H43C H 0.1379 0.3865 0.2989 0.079 Uiso 1 1 calc R . .
C44 C 0.25733(19) -0.1418(4) 0.35528(19) 0.0399(9) Uani 1 1 d . . .
H44 H 0.2607 -0.1559 0.3125 0.048 Uiso 1 1 calc R . .
C45 C 0.31763(19) -0.0900(5) 0.3957(2) 0.0507(11) Uani 1 1 d . . .
H45A H 0.3263 -0.0102 0.3782 0.076 Uiso 1 1 calc R . .
H45B H 0.3499 -0.1507 0.3969 0.076 Uiso 1 1 calc R . .
H45C H 0.3155 -0.0758 0.4381 0.076 Uiso 1 1 calc R . .
C46 C 0.2441(3) -0.2700(5) 0.3809(2) 0.0655(15) Uani 1 1 d . . .
H46A H 0.2470 -0.2613 0.4251 0.098 Uiso 1 1 calc R . .
H46B H 0.2737 -0.3324 0.3762 0.098 Uiso 1 1 calc R . .
H46C H 0.2032 -0.2978 0.3576 0.098 Uiso 1 1 calc R . .
C47 C 0.5145(2) 0.0633(5) 0.5078(3) 0.0630(14) Uani 1 1 d . . .
H47A H 0.5451 0.0582 0.5493 0.076 Uiso 1 1 calc R . .
H47B H 0.5360 0.0840 0.4771 0.076 Uiso 1 1 calc R . .
C48 C 0.4718(2) 0.1681(5) 0.5089(3) 0.0701(15) Uani 1 1 d . . .
H48A H 0.4477 0.1450 0.5370 0.084 Uiso 1 1 calc R . .
H48B H 0.4435 0.1793 0.4665 0.084 Uiso 1 1 calc R . .
C49 C 0.5040(3) 0.2917(6) 0.5305(4) 0.093(2) Uani 1 1 d . . .
H49A H 0.5336 0.2803 0.5717 0.140 Uiso 1 1 calc R . .
H49B H 0.4743 0.3557 0.5331 0.140 Uiso 1 1 calc R . .
H49C H 0.5250 0.3191 0.5007 0.140 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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 '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'
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
F1 Fe1 N1 110.05(11) . .
F1 Fe1 N2 120.98(11) . .
N1 Fe1 N2 95.45(12) . .
F1 Fe1 C1 102.12(12) . .
N1 Fe1 C1 112.38(13) . .
N2 Fe1 C1 116.05(12) . .
F1 Fe1 Fe2 129.32(8) . .
N1 Fe1 Fe2 47.29(8) . .
N2 Fe1 Fe2 48.15(9) . .
C1 Fe1 Fe2 127.75(10) . .
N1 Fe2 N2 97.25(12) . .
N1 Fe2 F2 107.23(11) . .
N2 Fe2 F2 117.24(11) . .
N1 Fe2 C2 110.94(12) . .
N2 Fe2 C2 123.98(13) . .
F2 Fe2 C2 99.61(12) . .
N1 Fe2 Fe1 47.98(9) . .
N2 Fe2 Fe1 49.27(8) . .
F2 Fe2 Fe1 124.92(8) . .
C2 Fe2 Fe1 133.53(10) . .
C23 N1 Fe2 140.5(2) . .
C23 N1 Fe1 133.0(2) . .
Fe2 N1 Fe1 84.73(11) . .
C35 N2 Fe2 140.5(2) . .
C35 N2 Fe1 136.9(2) . .
Fe2 N2 Fe1 82.57(10) . .
C1 N3 C3 111.0(3) . .
C1 N3 C5 121.5(3) . .
C3 N3 C5 127.5(3) . .
C1 N4 C4 111.0(3) . .
C1 N4 C10 121.9(3) . .
C4 N4 C10 127.0(3) . .
C2 N5 C13 110.1(3) . .
C2 N5 C15 122.5(3) . .
C13 N5 C15 127.2(3) . .
C2 N6 C14 110.1(3) . .
C2 N6 C20 121.0(3) . .
C14 N6 C20 128.8(3) . .
F3 B1 F4 112.9(6) . .
F3 B1 F5' 128.2(9) . .
F4 B1 F5' 87.7(9) . .
F3 B1 F5 109.5(8) . .
F4 B1 F5 107.3(8) . .
F5' B1 F5 21.9(10) . .
F3 B1 F4' 78.5(6) . .
F4 B1 F4' 36.3(5) . .
F5' B1 F4' 118.9(11) . .
F5 B1 F4' 132.5(9) . .
F3 B1 F3' 29.5(4) . .
F4 B1 F3' 142.3(6) . .
F5' B1 F3' 113.7(8) . .
F5 B1 F3' 91.8(8) . .
F4' B1 F3' 107.8(7) . .
F3 B1 F2 112.7(6) . .
F4 B1 F2 104.2(5) . .
F5' B1 F2 106.6(9) . .
F5 B1 F2 110.0(8) . .
F4' B1 F2 108.9(4) . .
F3' B1 F2 99.0(6) . .
B1 F2 Fe2 176.2(3) . .
N4 C1 N3 104.6(3) . .
N4 C1 Fe1 129.3(2) . .
N3 C1 Fe1 125.9(3) . .
N5 C2 N6 105.9(3) . .
N5 C2 Fe2 126.7(2) . .
N6 C2 Fe2 126.8(3) . .
C4 C3 N3 106.8(3) . .
C4 C3 C8 127.7(4) . .
N3 C3 C8 125.6(4) . .
C3 C4 N4 106.5(4) . .
C3 C4 C9 128.2(4) . .
N4 C4 C9 125.2(4) . .
N3 C5 C7 110.8(4) . .
N3 C5 C6 112.4(4) . .
C7 C5 C6 113.8(4) . .
N3 C5 H5 106.4 . .
C7 C5 H5 106.4 . .
C6 C5 H5 106.4 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C5 C7 H7A 109.5 . .
C5 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C5 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C3 C8 H8A 109.5 . .
C3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N4 C10 C11 112.1(3) . .
N4 C10 C12 111.5(3) . .
C11 C10 C12 113.8(3) . .
N4 C10 H10 106.2 . .
C11 C10 H10 106.2 . .
C12 C10 H10 106.2 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 N5 106.8(3) . .
C14 C13 C18 127.9(4) . .
N5 C13 C18 125.3(4) . .
C13 C14 N6 107.0(3) . .
C13 C14 C19 128.2(4) . .
N6 C14 C19 124.8(4) . .
N5 C15 C17 111.9(3) . .
N5 C15 C16 114.1(3) . .
C17 C15 C16 112.3(4) . .
N5 C15 H15 106.0 . .
C17 C15 H15 106.0 . .
C16 C15 H15 106.0 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C13 C18 H18A 109.5 . .
C13 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C13 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C14 C19 H19A 109.5 . .
C14 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C14 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N6 C20 C21 111.2(3) . .
N6 C20 C22 112.9(3) . .
C21 C20 C22 112.5(3) . .
N6 C20 H20 106.6 . .
C21 C20 H20 106.6 . .
C22 C20 H20 106.6 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N1 C23 C28 120.6(3) . .
N1 C23 C24 118.9(3) . .
C28 C23 C24 120.4(3) . .
C25 C24 C23 117.9(3) . .
C25 C24 C29 120.6(3) . .
C23 C24 C29 121.5(3) . .
C26 C25 C24 121.9(3) . .
C26 C25 H25 119.0 . .
C24 C25 H25 119.0 . .
C25 C26 C27 119.7(3) . .
C25 C26 H26 120.1 . .
C27 C26 H26 120.1 . .
C26 C27 C28 121.4(3) . .
C26 C27 H27 119.3 . .
C28 C27 H27 119.3 . .
C27 C28 C23 118.6(3) . .
C27 C28 C32 119.0(3) . .
C23 C28 C32 122.4(3) . .
C24 C29 C31 110.9(4) . .
C24 C29 C30 112.6(3) . .
C31 C29 C30 110.1(4) . .
C24 C29 H29 107.7 . .
C31 C29 H29 107.7 . .
C30 C29 H29 107.7 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C28 C32 C33 112.2(3) . .
C28 C32 C34 111.4(3) . .
C33 C32 C34 109.7(3) . .
C28 C32 H32 107.8 . .
C33 C32 H32 107.8 . .
C34 C32 H32 107.8 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C34 H34A 109.5 . .
C32 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C32 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
N2 C35 C40 121.3(3) . .
N2 C35 C36 119.6(3) . .
C40 C35 C36 119.1(3) . .
C37 C36 C35 118.5(4) . .
C37 C36 C41 118.6(4) . .
C35 C36 C41 122.8(3) . .
C38 C37 C36 122.1(4) . .
C38 C37 H37 118.9 . .
C36 C37 H37 118.9 . .
C39 C38 C37 118.8(4) . .
C39 C38 H38 120.6 . .
C37 C38 H38 120.6 . .
C38 C39 C40 122.0(4) . .
C38 C39 H39 119.0 . .
C40 C39 H39 119.0 . .
C39 C40 C35 119.4(4) . .
C39 C40 C44 118.1(4) . .
C35 C40 C44 122.4(3) . .
C36 C41 C42 110.1(3) . .
C36 C41 C43 114.5(4) . .
C42 C41 C43 109.4(3) . .
C36 C41 H41 107.5 . .
C42 C41 H41 107.5 . .
C43 C41 H41 107.5 . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C40 C44 C45 109.9(3) . .
C40 C44 C46 112.9(4) . .
C45 C44 C46 110.1(4) . .
C40 C44 H44 107.9 . .
C45 C44 H44 107.9 . .
C46 C44 H44 107.9 . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C44 C46 H46A 109.5 . .
C44 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C44 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C48 C47 C47 115.0(5) . 3_656
C48 C47 H47A 108.5 . .
C47 C47 H47A 108.5 3_656 .
C48 C47 H47B 108.5 . .
C47 C47 H47B 108.5 3_656 .
H47A C47 H47B 107.5 . .
C47 C48 C49 112.8(4) . .
C47 C48 H48A 109.0 . .
C49 C48 H48A 109.0 . .
C47 C48 H48B 109.0 . .
C49 C48 H48B 109.0 . .
H48A C48 H48B 107.8 . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 F1 1.850(2) .
Fe1 N1 1.865(3) .
Fe1 N2 1.910(3) .
Fe1 C1 2.101(4) .
Fe1 Fe2 2.4993(8) .
Fe2 N1 1.844(2) .
Fe2 N2 1.878(3) .
Fe2 F2 2.057(2) .
Fe2 C2 2.082(4) .
N1 C23 1.400(4) .
N2 C35 1.408(4) .
N3 C1 1.365(4) .
N3 C3 1.379(5) .
N3 C5 1.485(5) .
N4 C1 1.350(4) .
N4 C4 1.391(5) .
N4 C10 1.475(4) .
N5 C2 1.355(5) .
N5 C13 1.391(5) .
N5 C15 1.468(5) .
N6 C2 1.357(4) .
N6 C14 1.388(5) .
N6 C20 1.469(5) .
B1 F3 1.336(9) .
B1 F4 1.340(8) .
B1 F5' 1.342(13) .
B1 F5 1.343(12) .
B1 F4' 1.365(8) .
B1 F3' 1.369(10) .
B1 F2 1.436(5) .
C3 C4 1.355(6) .
C3 C8 1.494(6) .
C4 C9 1.494(6) .
C5 C7 1.514(7) .
C5 C6 1.541(6) .
C5 H5 1.0000 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.513(6) .
C10 C12 1.513(5) .
C10 H10 1.0000 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.356(6) .
C13 C18 1.493(6) .
C14 C19 1.498(5) .
C15 C17 1.513(6) .
C15 C16 1.531(5) .
C15 H15 1.0000 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.521(5) .
C20 C22 1.526(5) .
C20 H20 1.0000 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C28 1.407(4) .
C23 C24 1.427(4) .
C24 C25 1.388(5) .
C24 C29 1.519(5) .
C25 C26 1.375(5) .
C25 H25 0.9500 .
C26 C27 1.386(5) .
C26 H26 0.9500 .
C27 C28 1.390(4) .
C27 H27 0.9500 .
C28 C32 1.517(4) .
C29 C31 1.524(6) .
C29 C30 1.528(6) .
C29 H29 1.0000 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C33 1.525(5) .
C32 C34 1.531(5) .
C32 H32 1.0000 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C40 1.415(5) .
C35 C36 1.422(5) .
C36 C37 1.396(5) .
C36 C41 1.504(6) .
C37 C38 1.379(7) .
C37 H37 0.9500 .
C38 C39 1.377(7) .
C38 H38 0.9500 .
C39 C40 1.383(5) .
C39 H39 0.9500 .
C40 C44 1.515(5) .
C41 C42 1.527(6) .
C41 C43 1.538(5) .
C41 H41 1.0000 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 C45 1.522(6) .
C44 C46 1.543(6) .
C44 H44 1.0000 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 C48 1.490(7) .
C47 C47 1.495(10) 3_656
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 C49 1.515(8) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
