#------------------------------------------------------------------------------
#$Date: 2019-11-23 10:56:19 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232971 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/30/1553024.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_1553024
loop_
_publ_author_name
'Mo, Zhenbo'
'Ouyang, Zhenwu'
'Wang, Lei'
'Fillman, Kathlyn L.'
'Neidig, Michael L.'
'Deng, Liang'
_publ_section_title
;
 Two- and three-coordinate formal iron(i) compounds featuring monodentate
 aminocarbene ligands
;
_journal_issue                   9
_journal_name_full               'Org. Chem. Front.'
_journal_page_first              1040
_journal_paper_doi               10.1039/C4QO00175C
_journal_volume                  1
_journal_year                    2014
_chemical_formula_sum            'C76 H84 B F24 Fe N2 O'
_chemical_formula_weight         1564.11
_chemical_properties_physical
'Air-sensitive, Moisture-sensitive, Hygroscopic, Oxygen-sensitive'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                93.467(2)
_cell_angle_beta                 102.677(2)
_cell_angle_gamma                109.051(2)
_cell_formula_units_Z            2
_cell_length_a                   12.8079(12)
_cell_length_b                   13.0473(12)
_cell_length_c                   25.151(2)
_cell_measurement_reflns_used    9041
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      27.83
_cell_measurement_theta_min      2.19
_cell_volume                     3835.9(6)
_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-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            26849
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         0.838
_exptl_absorpt_coefficient_mu    0.299
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_F_000             1618
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ether and hexane'
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.954
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1165
_refine_ls_number_reflns         14276
_refine_ls_number_restraints     510
_refine_ls_restrained_S_all      3.644
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0639P)²+3.4706P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1484
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10344
_reflns_number_total             14276
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4qo00175c2.cif
_cod_data_source_block           4+Et2O
_cod_original_cell_volume        3836.0(6)
_cod_database_code               1553024
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.929
_shelx_estimated_absorpt_t_max   0.954
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.5000 0.5000 0.02872(14) Uani 1 2 d S . P . .
Fe2 Fe 1.0000 0.5000 0.0000 0.02851(14) Uani 1 2 d S . P . .
N1 N 0.31927(19) 0.47540(19) 0.40257(9) 0.0313(5) Uani 1 1 d . . . . .
N2 N 0.87789(18) 0.43030(17) 0.08257(9) 0.0270(5) Uani 1 1 d . . . . .
O1 O 0.4347(2) 0.0477(2) 0.36094(12) 0.0668(7) Uani 1 1 d . . . . .
B1 B 0.7151(2) 0.9274(2) 0.23294(12) 0.0257(6) Uani 1 1 d . . . . .
C1 C 0.4303(2) 0.5130(2) 0.42265(11) 0.0298(6) Uani 1 1 d . . . . .
C2 C 0.4857(3) 0.5627(3) 0.37808(13) 0.0451(7) Uani 1 1 d . U . . .
C3 C 0.5624(4) 0.5037(4) 0.36536(18) 0.0788(14) Uani 1 1 d . . . . .
H3A H 0.6255 0.5154 0.3979 0.118 Uiso 1 1 calc R U . . .
H3B H 0.5186 0.4251 0.3553 0.118 Uiso 1 1 calc R U . . .
H3C H 0.5930 0.5321 0.3346 0.118 Uiso 1 1 calc R U . . .
C4 C 0.5561(6) 0.6812(4) 0.3974(2) 0.1108(15) Uani 1 1 d . U . . .
H4A H 0.6191 0.6875 0.4292 0.166 Uiso 1 1 calc R U . . .
H4B H 0.5870 0.7139 0.3676 0.166 Uiso 1 1 calc R U . . .
H4C H 0.5082 0.7198 0.4082 0.166 Uiso 1 1 calc R U . . .
C5 C 0.3880(3) 0.5473(5) 0.32973(17) 0.0839(10) Uani 1 1 d . U . . .
H5A H 0.3948 0.5027 0.2983 0.101 Uiso 1 1 calc R U . . .
H5B H 0.3903 0.6195 0.3188 0.101 Uiso 1 1 calc R U . . .
C6 C 0.2755(3) 0.4909(3) 0.34318(12) 0.0468(8) Uani 1 1 d . . . . .
C7 C 0.2070(5) 0.3808(4) 0.30771(15) 0.0976(19) Uani 1 1 d . . . . .
H7A H 0.2547 0.3350 0.3096 0.146 Uiso 1 1 calc R U . . .
H7B H 0.1400 0.3443 0.3212 0.146 Uiso 1 1 calc R U . . .
H7C H 0.1822 0.3920 0.2695 0.146 Uiso 1 1 calc R U . . .
C8 C 0.1997(3) 0.5590(3) 0.33933(12) 0.0421(7) Uani 1 1 d . . . . .
H8A H 0.1286 0.5177 0.3485 0.063 Uiso 1 1 calc R U . . .
H8B H 0.2390 0.6270 0.3652 0.063 Uiso 1 1 calc R U . . .
H8C H 0.1823 0.5763 0.3018 0.063 Uiso 1 1 calc R U . . .
C9 C 0.2447(2) 0.4244(2) 0.43711(10) 0.0297(6) Uani 1 1 d . . . . .
C10 C 0.2120(2) 0.4909(2) 0.47112(11) 0.0318(6) Uani 1 1 d . . . . .
C11 C 0.1434(2) 0.4399(3) 0.50481(12) 0.0364(7) Uani 1 1 d . . . . .
H11A H 0.1197 0.4830 0.5281 0.044 Uiso 1 1 calc R U . . .
C12 C 0.1093(2) 0.3282(3) 0.50498(12) 0.0388(7) Uani 1 1 d . . . . .
H12A H 0.0619 0.2950 0.5279 0.047 Uiso 1 1 calc R U . . .
C13 C 0.1440(2) 0.2648(3) 0.47201(12) 0.0388(7) Uani 1 1 d . . . . .
H13A H 0.1202 0.1880 0.4727 0.047 Uiso 1 1 calc R U . . .
C14 C 0.2132(2) 0.3106(2) 0.43755(11) 0.0341(6) Uani 1 1 d . . . . .
C15 C 0.2604(3) 0.2382(2) 0.40760(12) 0.0420(7) Uani 1 1 d . . . . .
H15A H 0.2981 0.2807 0.3810 0.050 Uiso 1 1 calc R U . . .
C16 C 0.1671(4) 0.1329(3) 0.37491(18) 0.0751(13) Uani 1 1 d . . . . .
H16A H 0.2018 0.0894 0.3564 0.113 Uiso 1 1 calc R U . . .
H16B H 0.1279 0.0904 0.4001 0.113 Uiso 1 1 calc R U . . .
H16C H 0.1119 0.1518 0.3473 0.113 Uiso 1 1 calc R U . . .
C17 C 0.3511(3) 0.2108(3) 0.44878(14) 0.0477(8) Uani 1 1 d . . . . .
H17A H 0.3812 0.1641 0.4293 0.071 Uiso 1 1 calc R U . . .
H17B H 0.4133 0.2786 0.4671 0.071 Uiso 1 1 calc R U . . .
H17C H 0.3168 0.1720 0.4763 0.071 Uiso 1 1 calc R U . . .
C18 C 0.2531(2) 0.6153(2) 0.47585(12) 0.0382(7) Uani 1 1 d . . . . .
H18A H 0.2975 0.6377 0.4478 0.046 Uiso 1 1 calc R U . . .
C19 C 0.3328(3) 0.6672(3) 0.53297(13) 0.0485(8) Uani 1 1 d . . . . .
H19A H 0.3586 0.7472 0.5354 0.073 Uiso 1 1 calc R U . . .
H19B H 0.2917 0.6441 0.5612 0.073 Uiso 1 1 calc R U . . .
H19C H 0.3990 0.6434 0.5387 0.073 Uiso 1 1 calc R U . . .
C20 C 0.1538(3) 0.6580(3) 0.46457(16) 0.0546(9) Uani 1 1 d . . . . .
H20A H 0.1836 0.7381 0.4680 0.082 Uiso 1 1 calc R U . . .
H20B H 0.1058 0.6275 0.4272 0.082 Uiso 1 1 calc R U . . .
H20C H 0.1082 0.6357 0.4913 0.082 Uiso 1 1 calc R U . . .
C21 C 0.9678(2) 0.4308(2) 0.06572(10) 0.0270(5) Uani 1 1 d . . . . .
C22 C 1.0309(2) 0.3714(2) 0.10337(11) 0.0320(6) Uani 1 1 d . . . . .
C23 C 0.9464(3) 0.3160(2) 0.13712(12) 0.0384(7) Uani 1 1 d . . . . .
H23A H 0.9067 0.2374 0.1221 0.046 Uiso 1 1 calc R U . . .
H23B H 0.9876 0.3218 0.1760 0.046 Uiso 1 1 calc R U . . .
C24 C 0.8603(3) 0.3748(2) 0.13319(11) 0.0347(6) Uani 1 1 d . . . . .
C25 C 0.7389(3) 0.2959(3) 0.12387(15) 0.0539(9) Uani 1 1 d . . . . .
H25A H 0.7213 0.2403 0.0921 0.081 Uiso 1 1 calc R U . . .
H25B H 0.7309 0.2602 0.1567 0.081 Uiso 1 1 calc R U . . .
H25C H 0.6859 0.3363 0.1168 0.081 Uiso 1 1 calc R U . . .
C26 C 0.8863(4) 0.4605(3) 0.18263(13) 0.0594(10) Uani 1 1 d . . . . .
H26A H 0.9646 0.5119 0.1890 0.089 Uiso 1 1 calc R U . . .
H26B H 0.8329 0.5005 0.1754 0.089 Uiso 1 1 calc R U . . .
H26C H 0.8779 0.4244 0.2153 0.089 Uiso 1 1 calc R U . . .
C27 C 1.1425(3) 0.4558(3) 0.13920(14) 0.0524(9) Uani 1 1 d . . . . .
H27A H 1.1839 0.4185 0.1637 0.079 Uiso 1 1 calc R U . . .
H27B H 1.1897 0.4933 0.1155 0.079 Uiso 1 1 calc R U . . .
H27C H 1.1250 0.5096 0.1613 0.079 Uiso 1 1 calc R U . . .
C28 C 1.0595(3) 0.2878(3) 0.06954(13) 0.0446(7) Uani 1 1 d . . . . .
H28A H 1.1000 0.2503 0.0944 0.067 Uiso 1 1 calc R U . . .
H28B H 0.9888 0.2340 0.0461 0.067 Uiso 1 1 calc R U . . .
H28C H 1.1080 0.3254 0.0464 0.067 Uiso 1 1 calc R U . . .
C29 C 0.8018(2) 0.4828(2) 0.05413(11) 0.0282(6) Uani 1 1 d . . . . .
C30 C 0.8250(2) 0.5947(2) 0.06984(11) 0.0316(6) Uani 1 1 d . . . . .
C31 C 0.7486(3) 0.6407(3) 0.04217(13) 0.0421(7) Uani 1 1 d . . . . .
H31A H 0.7609 0.7157 0.0528 0.051 Uiso 1 1 calc R U . . .
C32 C 0.6558(3) 0.5808(3) -0.00010(14) 0.0477(8) Uani 1 1 d . . . . .
H32A H 0.6044 0.6139 -0.0180 0.057 Uiso 1 1 calc R U . . .
C33 C 0.6379(3) 0.4722(3) -0.01622(13) 0.0436(7) Uani 1 1 d . . . . .
H33A H 0.5748 0.4318 -0.0461 0.052 Uiso 1 1 calc R U . . .
C34 C 0.7097(2) 0.4199(2) 0.00996(11) 0.0338(6) Uani 1 1 d . . . . .
C35 C 0.6907(3) 0.3031(2) -0.01275(12) 0.0392(7) Uani 1 1 d . . . . .
H35A H 0.7430 0.2761 0.0136 0.047 Uiso 1 1 calc R U . . .
C36 C 0.5678(3) 0.2256(3) -0.01895(16) 0.0568(9) Uani 1 1 d . . . . .
H36A H 0.5599 0.1515 -0.0337 0.085 Uiso 1 1 calc R U . . .
H36B H 0.5504 0.2249 0.0171 0.085 Uiso 1 1 calc R U . . .
H36C H 0.5147 0.2511 -0.0442 0.085 Uiso 1 1 calc R U . . .
C37 C 0.7212(3) 0.2998(3) -0.06815(14) 0.0530(9) Uani 1 1 d . . . . .
H37A H 0.7086 0.2240 -0.0824 0.079 Uiso 1 1 calc R U . . .
H37B H 0.6729 0.3287 -0.0943 0.079 Uiso 1 1 calc R U . . .
H37C H 0.8016 0.3447 -0.0632 0.079 Uiso 1 1 calc R U . . .
C38 C 0.9323(2) 0.6694(2) 0.11175(11) 0.0341(6) Uani 1 1 d . . . . .
H38A H 0.9748 0.6230 0.1293 0.041 Uiso 1 1 calc R U . . .
C39 C 1.0096(3) 0.7505(3) 0.08267(13) 0.0444(7) Uani 1 1 d . . . . .
H39A H 1.0785 0.7983 0.1099 0.067 Uiso 1 1 calc R U . . .
H39B H 1.0313 0.7098 0.0555 0.067 Uiso 1 1 calc R U . . .
H39C H 0.9684 0.7951 0.0641 0.067 Uiso 1 1 calc R U . . .
C40 C 0.9055(3) 0.7326(3) 0.15724(13) 0.0464(8) Uani 1 1 d . . . . .
H40A H 0.9770 0.7793 0.1831 0.070 Uiso 1 1 calc R U . . .
H40B H 0.8632 0.7781 0.1408 0.070 Uiso 1 1 calc R U . . .
H40C H 0.8593 0.6806 0.1769 0.070 Uiso 1 1 calc R U . . .
C41 C 0.7653(2) 1.0121(2) 0.29122(10) 0.0252(5) Uani 1 1 d . . . . .
C42 C 0.7972(2) 1.1254(2) 0.29110(11) 0.0278(6) Uani 1 1 d . . . . .
H42A H 0.7947 1.1527 0.2569 0.033 Uiso 1 1 calc R U . . .
C43 C 0.8324(2) 1.1995(2) 0.33905(11) 0.0283(6) Uani 1 1 d . . . . .
C44 C 0.8405(2) 1.1640(2) 0.39016(11) 0.0318(6) Uani 1 1 d . . . . .
H44A H 0.8667 1.2146 0.4231 0.038 Uiso 1 1 calc R U . . .
C45 C 0.8089(2) 1.0523(2) 0.39138(11) 0.0309(6) Uani 1 1 d . . . . .
C46 C 0.7711(2) 0.9786(2) 0.34339(10) 0.0276(5) Uani 1 1 d . . . . .
H46A H 0.7482 0.9025 0.3459 0.033 Uiso 1 1 calc R U . . .
C47 C 0.8178(3) 1.0119(2) 0.44505(12) 0.0460(8) Uani 1 1 d D . . . .
F10 F 0.8682(5) 1.0840(2) 0.48882(12) 0.0822(15) Uani 0.7 1 d D U P A 1
F11 F 0.8825(5) 0.9465(5) 0.45064(16) 0.114(2) Uani 0.7 1 d D U P A 1
F12 F 0.7227(4) 0.9492(5) 0.4525(2) 0.123(3) Uani 0.7 1 d D U P A 1
F10' F 0.7558(9) 0.9099(5) 0.4426(4) 0.072(3) Uani 0.3 1 d D U P A 2
F11' F 0.7736(12) 1.0634(8) 0.4784(3) 0.086(3) Uani 0.3 1 d D U P A 2
F12' F 0.9169(5) 1.0266(11) 0.4727(4) 0.106(4) Uani 0.3 1 d D U P A 2
C48 C 0.8595(3) 1.3188(2) 0.33533(11) 0.0402(7) Uani 1 1 d D . . . .
F7 F 0.9103(7) 1.3539(12) 0.2972(3) 0.062(2) Uani 0.5 1 d D U P B 1
F8 F 0.9299(6) 1.3797(10) 0.3836(3) 0.054(2) Uani 0.5 1 d D U P B 1
F9 F 0.7665(4) 1.3425(5) 0.3292(3) 0.0743(18) Uani 0.5 1 d D U P B 1
F7' F 0.8939(8) 1.3842(11) 0.3816(2) 0.068(2) Uani 0.5 1 d D U P B 2
F8' F 0.7716(4) 1.3429(5) 0.30407(19) 0.0526(14) Uani 0.5 1 d D U P B 2
F9' F 0.9420(6) 1.3537(12) 0.3080(3) 0.056(2) Uani 0.5 1 d D U P B 2
C49 C 0.7179(2) 0.8044(2) 0.24179(10) 0.0268(5) Uani 1 1 d . . . . .
C50 C 0.8112(2) 0.7906(2) 0.27763(11) 0.0299(6) Uani 1 1 d . . . . .
H50A H 0.8727 0.8537 0.2975 0.036 Uiso 1 1 calc R U . . .
C51 C 0.8171(2) 0.6876(2) 0.28520(11) 0.0319(6) Uani 1 1 d . . . . .
C52 C 0.7300(3) 0.5936(2) 0.25642(11) 0.0331(6) Uani 1 1 d . . . . .
H52A H 0.7327 0.5230 0.2621 0.040 Uiso 1 1 calc R U . . .
C53 C 0.6391(2) 0.6052(2) 0.21930(11) 0.0314(6) Uani 1 1 d . . . . .
C54 C 0.6336(2) 0.7087(2) 0.21224(11) 0.0295(6) Uani 1 1 d . . . . .
H54A H 0.5700 0.7140 0.1863 0.035 Uiso 1 1 calc R U . . .
C55 C 0.9178(3) 0.6777(3) 0.32412(13) 0.0478(8) Uani 1 1 d D . . . .
F13 F 0.9675(5) 0.7602(3) 0.36568(19) 0.0711(14) Uani 0.7 1 d D U P C 1
F14 F 1.0032(4) 0.6835(6) 0.30033(17) 0.113(2) Uani 0.7 1 d D U P C 1
F15 F 0.8993(5) 0.5898(3) 0.3465(2) 0.113(3) Uani 0.7 1 d D U P C 1
F13' F 0.9578(8) 0.6103(8) 0.3011(3) 0.069(3) Uani 0.3 1 d D U P C 2
F14' F 0.8835(11) 0.6268(9) 0.3654(4) 0.088(3) Uani 0.3 1 d D U P C 2
F15' F 0.9991(9) 0.7650(6) 0.3456(6) 0.099(5) Uani 0.3 1 d D U P C 2
C56 C 0.5455(3) 0.5056(2) 0.18607(13) 0.0457(8) Uani 1 1 d D . . . .
F16 F 0.5509(6) 0.4156(5) 0.2040(3) 0.092(2) Uani 0.7 1 d D U P D 1
F17 F 0.5514(6) 0.4951(5) 0.13466(19) 0.086(2) Uani 0.7 1 d D U P D 1
F18 F 0.4455(5) 0.5082(6) 0.1850(3) 0.106(3) Uani 0.7 1 d D U P D 1
F16' F 0.4479(10) 0.5214(13) 0.1623(6) 0.085(5) Uani 0.3 1 d D U P D 2
F17' F 0.5097(12) 0.4222(11) 0.2128(6) 0.100(6) Uani 0.3 1 d D U P D 2
F18' F 0.5701(13) 0.4624(12) 0.1435(5) 0.083(4) Uani 0.3 1 d D U P D 2
C57 C 0.5843(2) 0.9271(2) 0.21107(10) 0.0253(5) Uani 1 1 d . . . . .
C58 C 0.4945(2) 0.8615(2) 0.23069(10) 0.0277(5) Uani 1 1 d . . . . .
H58A H 0.5085 0.8116 0.2549 0.033 Uiso 1 1 calc R U . . .
C59 C 0.3857(2) 0.8668(2) 0.21614(11) 0.0298(6) Uani 1 1 d . . . . .
C60 C 0.3612(2) 0.9389(2) 0.18138(10) 0.0287(6) Uani 1 1 d . . . . .
H60A H 0.2866 0.9423 0.1713 0.034 Uiso 1 1 calc R U . . .
C61 C 0.4485(2) 1.0056(2) 0.16186(10) 0.0272(5) Uani 1 1 d . . . . .
C62 C 0.5578(2) 1.0001(2) 0.17680(10) 0.0263(5) Uani 1 1 d . . . . .
H62A H 0.6164 1.0478 0.1632 0.032 Uiso 1 1 calc R U . . .
C63 C 0.2929(2) 0.7920(2) 0.23747(12) 0.0435(7) Uani 1 1 d D . . . .
F1 F 0.2130(4) 0.8357(4) 0.2413(2) 0.1061(17) Uani 0.7 1 d D U P E 1
F2 F 0.3320(3) 0.7830(4) 0.28977(15) 0.0802(15) Uani 0.7 1 d D U P E 1
F3 F 0.2450(5) 0.6997(4) 0.2112(2) 0.135(3) Uani 0.7 1 d D U P E 1
F1' F 0.2977(6) 0.6869(5) 0.2327(3) 0.047(2) Uani 0.3 1 d D U P E 2
F2' F 0.1880(4) 0.7695(6) 0.2052(3) 0.057(2) Uani 0.3 1 d D U P E 2
F3' F 0.2888(8) 0.8105(8) 0.2857(3) 0.080(4) Uani 0.3 1 d D U P E 2
C64 C 0.4269(2) 1.0855(2) 0.12458(12) 0.0398(7) Uani 1 1 d D . . . .
F4 F 0.3177(4) 1.0675(8) 0.1015(4) 0.0506(19) Uani 0.7 1 d D U P F 1
F5 F 0.4761(6) 1.0820(6) 0.0823(3) 0.0513(14) Uani 0.7 1 d D U P F 1
F6 F 0.4729(6) 1.1899(5) 0.1487(3) 0.0730(18) Uani 0.7 1 d D U P F 1
F4' F 0.4920(17) 1.1148(14) 0.0907(8) 0.063(4) Uani 0.3 1 d D U P F 2
F5' F 0.4351(14) 1.1753(10) 0.1558(7) 0.072(4) Uani 0.3 1 d D U P F 2
F6' F 0.3185(8) 1.0430(19) 0.0947(8) 0.041(4) Uani 0.3 1 d D U P F 2
C65 C 0.7951(2) 0.9691(2) 0.19021(10) 0.0256(5) Uani 1 1 d . . . . .
C66 C 0.7535(2) 0.9517(2) 0.13277(10) 0.0278(6) Uani 1 1 d . . . . .
H66A H 0.6735 0.9198 0.1172 0.033 Uiso 1 1 calc R U . . .
C67 C 0.8259(2) 0.9798(2) 0.09766(11) 0.0296(6) Uani 1 1 d . . . . .
C68 C 0.9433(2) 1.0234(2) 0.11844(11) 0.0296(6) Uani 1 1 d . . . . .
H68A H 0.9927 1.0412 0.0946 0.036 Uiso 1 1 calc R U . . .
C69 C 0.9866(2) 1.0404(2) 0.17508(11) 0.0284(6) Uani 1 1 d . . . . .
C70 C 0.9141(2) 1.0153(2) 0.20983(11) 0.0275(6) Uani 1 1 d . . . . .
H70A H 0.9465 1.0299 0.2485 0.033 Uiso 1 1 calc R U . . .
C71 C 1.1123(2) 1.0871(2) 0.19866(11) 0.0390(7) Uani 1 1 d D . . . .
F22 F 1.1465(4) 1.1843(3) 0.22655(19) 0.0870(18) Uani 0.7 1 d D U P G 1
F23 F 1.1721(4) 1.0935(4) 0.16182(16) 0.0716(14) Uani 0.7 1 d D U P G 1
F24 F 1.1470(4) 1.0246(4) 0.23341(17) 0.0818(16) Uani 0.7 1 d D U P G 1
F22' F 1.1681(12) 1.0494(9) 0.1704(4) 0.075(4) Uani 0.3 1 d D U P G 2
F23' F 1.1510(9) 1.0811(8) 0.2504(3) 0.073(4) Uani 0.3 1 d D U P G 2
F24' F 1.1526(9) 1.1981(5) 0.1968(4) 0.065(3) Uani 0.3 1 d D U P G 2
C72 C 0.7766(2) 0.9675(2) 0.03697(11) 0.0374(7) Uani 1 1 d D . . . .
F19 F 0.6835(4) 0.8812(3) 0.0180(3) 0.0475(13) Uani 0.7 1 d D U P H 1
F20 F 0.8510(4) 0.9533(4) 0.0091(2) 0.0674(14) Uani 0.7 1 d D U P H 1
F21 F 0.7549(4) 1.0533(3) 0.0214(2) 0.0729(15) Uani 0.7 1 d D U P H 1
F19' F 0.8471(10) 1.0010(11) 0.0067(6) 0.088(5) Uani 0.3 1 d D U P H 2
F20' F 0.7057(9) 1.0276(8) 0.0272(6) 0.075(3) Uani 0.3 1 d D U P H 2
F21' F 0.7081(10) 0.8670(6) 0.0158(8) 0.051(3) Uani 0.3 1 d D U P H 2
C73 C 0.4547(4) 0.1781(4) 0.2994(2) 0.0785(13) Uani 1 1 d . . . . .
H73A H 0.5074 0.2221 0.2797 0.118 Uiso 1 1 calc R U . . .
H73B H 0.3850 0.1299 0.2729 0.118 Uiso 1 1 calc R U . . .
H73C H 0.4355 0.2267 0.3238 0.118 Uiso 1 1 calc R U . . .
C74 C 0.5097(3) 0.1108(3) 0.33260(16) 0.0619(10) Uani 1 1 d . . . . .
H74A H 0.5301 0.0621 0.3082 0.074 Uiso 1 1 calc R U . . .
H74B H 0.5807 0.1591 0.3592 0.074 Uiso 1 1 calc R U . . .
C75 C 0.4810(5) -0.0176(4) 0.3946(2) 0.0884(15) Uani 1 1 d . . . . .
H75A H 0.5503 0.0298 0.4226 0.106 Uiso 1 1 calc R U . . .
H75B H 0.5031 -0.0677 0.3719 0.106 Uiso 1 1 calc R U . . .
C76 C 0.3952(7) -0.0825(4) 0.4224(3) 0.126(2) Uani 1 1 d . . . . .
H76A H 0.4278 -0.1276 0.4457 0.188 Uiso 1 1 calc R U . . .
H76B H 0.3742 -0.0326 0.4452 0.188 Uiso 1 1 calc R U . . .
H76C H 0.3271 -0.1299 0.3946 0.188 Uiso 1 1 calc R U . . .
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'
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'
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'
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
C1 Fe1 C1 180.0 2_666 .
C21 Fe2 C21 180.0 . 2_765
C1 N1 C9 119.9(2) . .
C1 N1 C6 116.4(2) . .
C9 N1 C6 123.6(2) . .
C21 N2 C29 120.3(2) . .
C21 N2 C24 116.5(2) . .
C29 N2 C24 123.2(2) . .
C74 O1 C75 113.6(3) . .
C65 B1 C57 113.7(2) . .
C65 B1 C49 105.0(2) . .
C57 B1 C49 112.2(2) . .
C65 B1 C41 110.7(2) . .
C57 B1 C41 103.5(2) . .
C49 B1 C41 112.0(2) . .
N1 C1 C2 108.4(2) . .
N1 C1 Fe1 120.97(19) . .
C2 C1 Fe1 130.6(2) . .
C5 C2 C4 112.2(4) . .
C5 C2 C3 111.5(4) . .
C4 C2 C3 108.6(4) . .
C5 C2 C1 104.6(3) . .
C4 C2 C1 110.0(3) . .
C3 C2 C1 109.9(3) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C2 C5 C6 110.9(3) . .
C2 C5 H5A 109.5 . .
C6 C5 H5A 109.5 . .
C2 C5 H5B 109.5 . .
C6 C5 H5B 109.5 . .
H5A C5 H5B 108.1 . .
C8 C6 C5 113.7(3) . .
C8 C6 C7 108.0(3) . .
C5 C6 C7 113.2(4) . .
C8 C6 N1 111.6(2) . .
C5 C6 N1 99.7(2) . .
C7 C6 N1 110.5(3) . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C6 C8 H8A 109.5 . .
C6 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C6 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C10 C9 C14 122.0(3) . .
C10 C9 N1 119.0(2) . .
C14 C9 N1 118.8(2) . .
C11 C10 C9 117.6(3) . .
C11 C10 C18 118.6(2) . .
C9 C10 C18 123.7(2) . .
C12 C11 C10 121.4(3) . .
C12 C11 H11A 119.3 . .
C10 C11 H11A 119.3 . .
C13 C12 C11 120.1(3) . .
C13 C12 H12A 120.0 . .
C11 C12 H12A 120.0 . .
C12 C13 C14 121.6(3) . .
C12 C13 H13A 119.2 . .
C14 C13 H13A 119.2 . .
C13 C14 C9 117.3(3) . .
C13 C14 C15 118.7(3) . .
C9 C14 C15 123.6(3) . .
C14 C15 C17 109.7(2) . .
C14 C15 C16 112.7(3) . .
C17 C15 C16 110.4(3) . .
C14 C15 H15A 107.9 . .
C17 C15 H15A 107.9 . .
C16 C15 H15A 107.9 . .
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 . .
C10 C18 C20 111.9(3) . .
C10 C18 C19 110.4(3) . .
C20 C18 C19 110.1(3) . .
C10 C18 H18A 108.1 . .
C20 C18 H18A 108.1 . .
C19 C18 H18A 108.1 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N2 C21 C22 108.4(2) . .
N2 C21 Fe2 120.45(19) . .
C22 C21 Fe2 131.13(19) . .
C21 C22 C28 110.5(2) . .
C21 C22 C27 108.7(2) . .
C28 C22 C27 108.8(3) . .
C21 C22 C23 103.9(2) . .
C28 C22 C23 111.9(2) . .
C27 C22 C23 112.9(3) . .
C24 C23 C22 107.4(2) . .
C24 C23 H23A 110.2 . .
C22 C23 H23A 110.2 . .
C24 C23 H23B 110.2 . .
C22 C23 H23B 110.2 . .
H23A C23 H23B 108.5 . .
C25 C24 C26 108.8(3) . .
C25 C24 C23 112.4(2) . .
C26 C24 C23 114.0(3) . .
C25 C24 N2 111.4(2) . .
C26 C24 N2 110.0(2) . .
C23 C24 N2 99.8(2) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C22 C27 H27A 109.5 . .
C22 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C22 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C22 C28 H28A 109.5 . .
C22 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C22 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C30 C29 C34 122.2(3) . .
C30 C29 N2 119.4(2) . .
C34 C29 N2 118.4(2) . .
C31 C30 C29 117.3(3) . .
C31 C30 C38 118.5(3) . .
C29 C30 C38 124.0(2) . .
C32 C31 C30 121.9(3) . .
C32 C31 H31A 119.0 . .
C30 C31 H31A 119.0 . .
C31 C32 C33 119.5(3) . .
C31 C32 H32A 120.3 . .
C33 C32 H32A 120.3 . .
C32 C33 C34 122.0(3) . .
C32 C33 H33A 119.0 . .
C34 C33 H33A 119.0 . .
C33 C34 C29 117.0(3) . .
C33 C34 C35 119.2(3) . .
C29 C34 C35 123.6(3) . .
C34 C35 C37 110.2(2) . .
C34 C35 C36 112.6(3) . .
C37 C35 C36 109.9(3) . .
C34 C35 H35A 108.0 . .
C37 C35 H35A 108.0 . .
C36 C35 H35A 108.0 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C35 C37 H37A 109.5 . .
C35 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C35 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C30 C38 C40 112.5(2) . .
C30 C38 C39 110.0(2) . .
C40 C38 C39 109.7(2) . .
C30 C38 H38A 108.2 . .
C40 C38 H38A 108.2 . .
C39 C38 H38A 108.2 . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C38 C40 H40A 109.5 . .
C38 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C38 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C42 C41 C46 115.1(2) . .
C42 C41 B1 120.6(2) . .
C46 C41 B1 124.1(2) . .
C43 C42 C41 122.6(2) . .
C43 C42 H42A 118.7 . .
C41 C42 H42A 118.7 . .
C44 C43 C42 121.0(2) . .
C44 C43 C48 119.6(2) . .
C42 C43 C48 119.4(2) . .
C45 C44 C43 117.5(2) . .
C45 C44 H44A 121.2 . .
C43 C44 H44A 121.2 . .
C46 C45 C44 121.2(2) . .
C46 C45 C47 119.8(2) . .
C44 C45 C47 119.0(2) . .
C45 C46 C41 122.5(2) . .
C45 C46 H46A 118.7 . .
C41 C46 H46A 118.7 . .
F12 C47 F10 107.2(3) . .
F12' C47 F10' 108.3(5) . .
F12 C47 F11 102.6(3) . .
F10 C47 F11 101.7(3) . .
F12' C47 F11' 104.7(4) . .
F10' C47 F11' 101.7(5) . .
F12' C47 C45 115.9(5) . .
F12 C47 C45 114.8(4) . .
F10 C47 C45 117.4(3) . .
F10' C47 C45 114.2(5) . .
F11 C47 C45 111.4(3) . .
F11' C47 C45 110.7(4) . .
F7 C48 F9 109.9(5) . .
F7' C48 F9' 106.7(5) . .
F7 C48 F8 106.1(5) . .
F9 C48 F8 105.2(4) . .
F7' C48 F8' 106.1(5) . .
F9' C48 F8' 102.5(4) . .
F7 C48 C43 115.2(7) . .
F7' C48 C43 116.6(6) . .
F9 C48 C43 109.7(3) . .
F9' C48 C43 110.0(6) . .
F8 C48 C43 110.3(6) . .
F8' C48 C43 113.8(3) . .
C54 C49 C50 115.7(2) . .
C54 C49 B1 123.2(2) . .
C50 C49 B1 121.0(2) . .
C51 C50 C49 122.3(3) . .
C51 C50 H50A 118.8 . .
C49 C50 H50A 118.8 . .
C52 C51 C50 120.6(3) . .
C52 C51 C55 119.3(2) . .
C50 C51 C55 120.1(3) . .
C53 C52 C51 118.1(2) . .
C53 C52 H52A 120.9 . .
C51 C52 H52A 120.9 . .
C52 C53 C54 120.9(3) . .
C52 C53 C56 119.5(2) . .
C54 C53 C56 119.6(3) . .
C49 C54 C53 122.3(2) . .
C49 C54 H54A 118.8 . .
C53 C54 H54A 118.8 . .
F15' C55 F13' 108.8(5) . .
F15 C55 F13 105.7(4) . .
F15 C55 F14 106.1(3) . .
F13 C55 F14 102.3(3) . .
F15' C55 F14' 107.2(5) . .
F13' C55 F14' 102.9(5) . .
F15' C55 C51 117.1(7) . .
F15 C55 C51 115.8(4) . .
F13' C55 C51 111.0(4) . .
F13 C55 C51 113.5(3) . .
F14 C55 C51 112.3(3) . .
F14' C55 C51 108.8(6) . .
F18 C56 F16 107.7(4) . .
F18 C56 F17 106.7(4) . .
F16 C56 F17 105.7(4) . .
F17' C56 F18' 104.1(6) . .
F17' C56 F16' 102.7(6) . .
F18' C56 F16' 102.3(6) . .
F18 C56 C53 112.6(4) . .
F16 C56 C53 112.5(4) . .
F17 C56 C53 111.3(4) . .
F17' C56 C53 116.2(8) . .
F18' C56 C53 114.7(7) . .
F16' C56 C53 115.1(7) . .
C62 C57 C58 115.5(2) . .
C62 C57 B1 122.5(2) . .
C58 C57 B1 121.6(2) . .
C59 C58 C57 122.3(2) . .
C59 C58 H58A 118.8 . .
C57 C58 H58A 118.8 . .
C58 C59 C60 121.0(2) . .
C58 C59 C63 119.5(2) . .
C60 C59 C63 119.5(2) . .
C61 C60 C59 117.9(2) . .
C61 C60 H60A 121.0 . .
C59 C60 H60A 121.0 . .
C60 C61 C62 120.8(2) . .
C60 C61 C64 120.1(2) . .
C62 C61 C64 119.1(2) . .
C61 C62 C57 122.4(2) . .
C61 C62 H62A 118.8 . .
C57 C62 H62A 118.8 . .
F3 C63 F2 108.6(3) . .
F3' C63 F2' 107.7(4) . .
F3 C63 F1 108.2(3) . .
F2 C63 F1 101.2(3) . .
F3' C63 F1' 104.2(5) . .
F2' C63 F1' 98.4(4) . .
F3 C63 C59 115.4(3) . .
F3' C63 C59 120.6(5) . .
F2 C63 C59 110.8(3) . .
F2' C63 C59 114.0(4) . .
F1 C63 C59 111.7(3) . .
F1' C63 C59 109.2(4) . .
F4' C64 F5' 108.3(7) . .
F4' C64 F6' 107.9(7) . .
F5' C64 F6' 106.2(7) . .
F4 C64 F6 106.7(4) . .
F4 C64 F5 105.8(4) . .
F6 C64 F5 104.9(4) . .
F4' C64 C61 117.8(11) . .
F4 C64 C61 115.1(6) . .
F5' C64 C61 107.9(9) . .
F6' C64 C61 108.0(12) . .
F6 C64 C61 113.8(5) . .
F5 C64 C61 109.8(5) . .
C70 C65 C66 115.4(2) . .
C70 C65 B1 120.3(2) . .
C66 C65 B1 124.0(2) . .
C67 C66 C65 122.2(2) . .
C67 C66 H66A 118.9 . .
C65 C66 H66A 118.9 . .
C68 C67 C66 120.9(2) . .
C68 C67 C72 119.1(2) . .
C66 C67 C72 119.9(2) . .
C67 C68 C69 118.0(2) . .
C67 C68 H68A 121.0 . .
C69 C68 H68A 121.0 . .
C68 C69 C70 120.8(2) . .
C68 C69 C71 119.4(2) . .
C70 C69 C71 119.9(2) . .
C69 C70 C65 122.7(2) . .
C69 C70 H70A 118.7 . .
C65 C70 H70A 118.7 . .
F22' C71 F23' 108.2(6) . .
F22 C71 F23 107.0(3) . .
F22 C71 F24 106.0(3) . .
F23 C71 F24 104.8(3) . .
F22' C71 F24' 103.5(5) . .
F23' C71 F24' 102.8(4) . .
F22' C71 C69 112.9(7) . .
F22 C71 C69 113.3(3) . .
F23' C71 C69 117.5(5) . .
F23 C71 C69 114.0(3) . .
F24 C71 C69 110.9(3) . .
F24' C71 C69 110.7(5) . .
F21 C72 F19 108.3(4) . .
F19' C72 F21' 108.3(7) . .
F21 C72 F20 105.8(3) . .
F19 C72 F20 104.7(3) . .
F19' C72 F20' 104.7(5) . .
F21' C72 F20' 103.2(6) . .
F19' C72 C67 117.4(7) . .
F21 C72 C67 113.1(3) . .
F19 C72 C67 113.8(4) . .
F21' C72 C67 112.9(9) . .
F20 C72 C67 110.5(3) . .
F20' C72 C67 109.0(6) . .
C74 C73 H73A 109.5 . .
C74 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C74 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
O1 C74 C73 109.7(3) . .
O1 C74 H74A 109.7 . .
C73 C74 H74A 109.7 . .
O1 C74 H74B 109.7 . .
C73 C74 H74B 109.7 . .
H74A C74 H74B 108.2 . .
O1 C75 C76 109.8(5) . .
O1 C75 H75A 109.7 . .
C76 C75 H75A 109.7 . .
O1 C75 H75B 109.7 . .
C76 C75 H75B 109.7 . .
H75A C75 H75B 108.2 . .
C75 C76 H76A 109.5 . .
C75 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C75 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C1 1.997(3) 2_666
Fe1 C1 1.997(3) .
Fe2 C21 1.988(3) .
Fe2 C21 1.988(3) 2_765
N1 C1 1.310(3) .
N1 C9 1.459(3) .
N1 C6 1.526(3) .
N2 C21 1.310(3) .
N2 C29 1.456(3) .
N2 C24 1.526(3) .
O1 C74 1.401(5) .
O1 C75 1.411(6) .
B1 C65 1.640(4) .
B1 C57 1.643(4) .
B1 C49 1.645(4) .
B1 C41 1.646(4) .
C1 C2 1.522(4) .
C2 C5 1.491(5) .
C2 C4 1.500(6) .
C2 C3 1.504(5) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C6 1.511(5) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C8 1.507(5) .
C6 C7 1.519(6) .
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 C10 1.402(4) .
C9 C14 1.407(4) .
C10 C11 1.395(4) .
C10 C18 1.521(4) .
C11 C12 1.379(4) .
C11 H11A 0.9500 .
C12 C13 1.373(4) .
C12 H12A 0.9500 .
C13 C14 1.396(4) .
C13 H13A 0.9500 .
C14 C15 1.519(4) .
C15 C17 1.530(5) .
C15 C16 1.533(5) .
C15 H15A 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 C20 1.527(4) .
C18 C19 1.533(4) .
C18 H18A 1.0000 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.520(4) .
C22 C28 1.528(4) .
C22 C27 1.534(4) .
C22 C23 1.543(4) .
C23 C24 1.525(4) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.516(4) .
C24 C26 1.522(4) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.404(4) .
C29 C34 1.408(4) .
C30 C31 1.392(4) .
C30 C38 1.521(4) .
C31 C32 1.376(5) .
C31 H31A 0.9500 .
C32 C33 1.379(5) .
C32 H32A 0.9500 .
C33 C34 1.393(4) .
C33 H33A 0.9500 .
C34 C35 1.517(4) .
C35 C37 1.529(4) .
C35 C36 1.535(4) .
C35 H35A 1.0000 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 C40 1.532(4) .
C38 C39 1.537(4) .
C38 H38A 1.0000 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C42 1.399(4) .
C41 C46 1.402(3) .
C42 C43 1.388(4) .
C42 H42A 0.9500 .
C43 C44 1.386(4) .
C43 C48 1.494(4) .
C44 C45 1.384(4) .
C44 H44A 0.9500 .
C45 C46 1.383(4) .
C45 C47 1.473(4) .
C46 H46A 0.9500 .
C47 F12' 1.253(6) .
C47 F12 1.286(5) .
C47 F10 1.297(4) .
C47 F10' 1.297(7) .
C47 F11 1.363(4) .
C47 F11' 1.365(6) .
C48 F7 1.299(7) .
C48 F7' 1.299(7) .
C48 F9 1.306(6) .
C48 F9' 1.356(6) .
C48 F8 1.362(6) .
C48 F8' 1.363(5) .
C49 C54 1.391(4) .
C49 C50 1.400(4) .
C50 C51 1.392(4) .
C50 H50A 0.9500 .
C51 C52 1.385(4) .
C51 C55 1.486(4) .
C52 C53 1.381(4) .
C52 H52A 0.9500 .
C53 C54 1.394(4) .
C53 C56 1.495(4) .
C54 H54A 0.9500 .
C55 F15' 1.256(7) .
C55 F15 1.284(5) .
C55 F13' 1.316(6) .
C55 F13 1.335(5) .
C55 F14 1.341(5) .
C55 F14' 1.344(7) .
C56 F18 1.287(5) .
C56 F16 1.300(5) .
C56 F17 1.313(5) .
C56 F17' 1.320(8) .
C56 F18' 1.324(8) .
C56 F16' 1.349(8) .
C57 C62 1.395(4) .
C57 C58 1.399(4) .
C58 C59 1.385(4) .
C58 H58A 0.9500 .
C59 C60 1.386(4) .
C59 C63 1.496(4) .
C60 C61 1.381(4) .
C60 H60A 0.9500 .
C61 C62 1.394(4) .
C61 C64 1.495(4) .
C62 H62A 0.9500 .
C63 F3 1.228(4) .
C63 F3' 1.238(6) .
C63 F2 1.328(4) .
C63 F2' 1.337(5) .
C63 F1 1.341(4) .
C63 F1' 1.393(6) .
C64 F4' 1.307(9) .
C64 F4 1.328(6) .
C64 F5' 1.331(8) .
C64 F6' 1.338(8) .
C64 F6 1.338(5) .
C64 F5 1.355(5) .
C65 C70 1.402(4) .
C65 C66 1.402(4) .
C66 C67 1.396(4) .
C66 H66A 0.9500 .
C67 C68 1.386(4) .
C67 C72 1.495(4) .
C68 C69 1.386(4) .
C68 H68A 0.9500 .
C69 C70 1.388(4) .
C69 C71 1.487(4) .
C70 H70A 0.9500 .
C71 F22' 1.293(7) .
C71 F22 1.299(4) .
C71 F23' 1.304(6) .
C71 F23 1.317(4) .
C71 F24 1.334(4) .
C71 F24' 1.377(7) .
C72 F19' 1.294(7) .
C72 F21 1.300(5) .
C72 F19 1.313(5) .
C72 F21' 1.316(8) .
C72 F20 1.352(4) .
C72 F20' 1.375(7) .
C73 C74 1.482(6) .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C75 C76 1.489(7) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
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
C9 N1 C1 C2 -179.2(2)
C6 N1 C1 C2 -0.6(3)
C9 N1 C1 Fe1 0.8(3)
C6 N1 C1 Fe1 179.4(2)
N1 C1 C2 C5 0.2(4)
Fe1 C1 C2 C5 -179.8(3)
N1 C1 C2 C4 120.9(4)
Fe1 C1 C2 C4 -59.1(4)
N1 C1 C2 C3 -119.6(3)
Fe1 C1 C2 C3 60.4(4)
C4 C2 C5 C6 -118.9(4)
C3 C2 C5 C6 119.1(4)
C1 C2 C5 C6 0.3(5)
C2 C5 C6 C8 118.2(4)
C2 C5 C6 C7 -118.0(4)
C2 C5 C6 N1 -0.6(5)
C1 N1 C6 C8 -119.6(3)
C9 N1 C6 C8 58.9(4)
C1 N1 C6 C5 0.8(4)
C9 N1 C6 C5 179.3(3)
C1 N1 C6 C7 120.2(3)
C9 N1 C6 C7 -61.3(4)
C1 N1 C9 C10 85.9(3)
C6 N1 C9 C10 -92.6(3)
C1 N1 C9 C14 -90.5(3)
C6 N1 C9 C14 91.0(3)
C14 C9 C10 C11 -1.8(4)
N1 C9 C10 C11 -178.2(2)
C14 C9 C10 C18 174.1(3)
N1 C9 C10 C18 -2.2(4)
C9 C10 C11 C12 0.3(4)
C18 C10 C11 C12 -175.9(3)
C10 C11 C12 C13 0.8(4)
C11 C12 C13 C14 -0.3(4)
C12 C13 C14 C9 -1.1(4)
C12 C13 C14 C15 172.5(3)
C10 C9 C14 C13 2.3(4)
N1 C9 C14 C13 178.6(2)
C10 C9 C14 C15 -171.1(3)
N1 C9 C14 C15 5.3(4)
C13 C14 C15 C17 -70.5(3)
C9 C14 C15 C17 102.7(3)
C13 C14 C15 C16 52.9(4)
C9 C14 C15 C16 -133.8(3)
C11 C10 C18 C20 -58.3(4)
C9 C10 C18 C20 125.8(3)
C11 C10 C18 C19 64.7(3)
C9 C10 C18 C19 -111.2(3)
C29 N2 C21 C22 179.5(2)
C24 N2 C21 C22 0.6(3)
C29 N2 C21 Fe2 -1.5(3)
C24 N2 C21 Fe2 179.73(17)
N2 C21 C22 C28 131.8(2)
Fe2 C21 C22 C28 -47.2(3)
N2 C21 C22 C27 -108.8(3)
Fe2 C21 C22 C27 72.2(3)
N2 C21 C22 C23 11.6(3)
Fe2 C21 C22 C23 -167.4(2)
C21 C22 C23 C24 -19.3(3)
C28 C22 C23 C24 -138.5(3)
C27 C22 C23 C24 98.2(3)
C22 C23 C24 C25 136.9(3)
C22 C23 C24 C26 -98.6(3)
C22 C23 C24 N2 18.7(3)
C21 N2 C24 C25 -131.5(3)
C29 N2 C24 C25 49.7(3)
C21 N2 C24 C26 107.7(3)
C29 N2 C24 C26 -71.1(3)
C21 N2 C24 C23 -12.5(3)
C29 N2 C24 C23 168.7(2)
C21 N2 C29 C30 -87.7(3)
C24 N2 C29 C30 91.0(3)
C21 N2 C29 C34 89.6(3)
C24 N2 C29 C34 -91.7(3)
C34 C29 C30 C31 4.0(4)
N2 C29 C30 C31 -178.8(2)
C34 C29 C30 C38 -171.1(2)
N2 C29 C30 C38 6.1(4)
C29 C30 C31 C32 -2.0(4)
C38 C30 C31 C32 173.4(3)
C30 C31 C32 C33 -0.7(5)
C31 C32 C33 C34 1.6(5)
C32 C33 C34 C29 0.3(4)
C32 C33 C34 C35 -175.2(3)
C30 C29 C34 C33 -3.2(4)
N2 C29 C34 C33 179.6(2)
C30 C29 C34 C35 172.0(2)
N2 C29 C34 C35 -5.2(4)
C33 C34 C35 C37 69.2(4)
C29 C34 C35 C37 -105.9(3)
C33 C34 C35 C36 -53.9(4)
C29 C34 C35 C36 131.0(3)
C31 C30 C38 C40 57.1(3)
C29 C30 C38 C40 -127.8(3)
C31 C30 C38 C39 -65.5(3)
C29 C30 C38 C39 109.6(3)
C65 B1 C41 C42 46.9(3)
C57 B1 C41 C42 -75.2(3)
C49 B1 C41 C42 163.6(2)
C65 B1 C41 C46 -138.4(2)
C57 B1 C41 C46 99.5(3)
C49 B1 C41 C46 -21.6(3)
C46 C41 C42 C43 0.2(4)
B1 C41 C42 C43 175.4(2)
C41 C42 C43 C44 1.7(4)
C41 C42 C43 C48 -177.0(2)
C42 C43 C44 C45 -1.9(4)
C48 C43 C44 C45 176.8(3)
C43 C44 C45 C46 0.2(4)
C43 C44 C45 C47 179.3(3)
C44 C45 C46 C41 1.8(4)
C47 C45 C46 C41 -177.3(3)
C42 C41 C46 C45 -1.9(4)
B1 C41 C46 C45 -176.9(2)
C46 C45 C47 F12' 105.9(8)
C44 C45 C47 F12' -73.2(8)
C46 C45 C47 F12 -62.0(5)
C44 C45 C47 F12 118.9(5)
C46 C45 C47 F10 170.7(4)
C44 C45 C47 F10 -8.4(5)
C46 C45 C47 F10' -21.1(7)
C44 C45 C47 F10' 159.8(6)
C46 C45 C47 F11 54.1(5)
C44 C45 C47 F11 -125.0(4)
C46 C45 C47 F11' -135.1(7)
C44 C45 C47 F11' 45.8(7)
C44 C43 C48 F7 143.6(5)
C42 C43 C48 F7 -37.6(5)
C44 C43 C48 F7' 2.4(6)
C42 C43 C48 F7' -178.8(5)
C44 C43 C48 F9 -91.7(4)
C42 C43 C48 F9 87.0(4)
C44 C43 C48 F9' 124.0(5)
C42 C43 C48 F9' -57.3(5)
C44 C43 C48 F8 23.7(5)
C42 C43 C48 F8 -157.6(5)
C44 C43 C48 F8' -121.6(3)
C42 C43 C48 F8' 57.1(4)
C65 B1 C49 C54 -96.2(3)
C57 B1 C49 C54 27.7(3)
C41 B1 C49 C54 143.6(2)
C65 B1 C49 C50 79.4(3)
C57 B1 C49 C50 -156.6(2)
C41 B1 C49 C50 -40.7(3)
C54 C49 C50 C51 -2.8(4)
B1 C49 C50 C51 -178.8(2)
C49 C50 C51 C52 0.9(4)
C49 C50 C51 C55 -179.5(3)
C50 C51 C52 C53 1.5(4)
C55 C51 C52 C53 -178.0(3)
C51 C52 C53 C54 -1.9(4)
C51 C52 C53 C56 177.9(3)
C50 C49 C54 C53 2.4(4)
B1 C49 C54 C53 178.3(2)
C52 C53 C54 C49 -0.1(4)
C56 C53 C54 C49 -179.9(3)
C52 C51 C55 F15' 173.9(7)
C50 C51 C55 F15' -5.7(7)
C52 C51 C55 F15 -28.9(5)
C50 C51 C55 F15 151.6(4)
C52 C51 C55 F13' 48.1(6)
C50 C51 C55 F13' -131.4(6)
C52 C51 C55 F13 -151.4(3)
C50 C51 C55 F13 29.1(4)
C52 C51 C55 F14 93.1(4)
C50 C51 C55 F14 -86.4(4)
C52 C51 C55 F14' -64.4(6)
C50 C51 C55 F14' 116.0(6)
C52 C53 C56 F18 134.1(4)
C54 C53 C56 F18 -46.1(5)
C52 C53 C56 F16 12.3(5)
C54 C53 C56 F16 -168.0(4)
C52 C53 C56 F17 -106.1(4)
C54 C53 C56 F17 73.6(4)
C52 C53 C56 F17' 43.2(8)
C54 C53 C56 F17' -137.1(8)
C52 C53 C56 F18' -78.4(7)
C54 C53 C56 F18' 101.3(7)
C52 C53 C56 F16' 163.3(7)
C54 C53 C56 F16' -17.0(8)
C65 B1 C57 C62 -29.6(3)
C49 B1 C57 C62 -148.6(2)
C41 B1 C57 C62 90.5(3)
C65 B1 C57 C58 157.6(2)
C49 B1 C57 C58 38.7(3)
C41 B1 C57 C58 -82.3(3)
C62 C57 C58 C59 1.4(4)
B1 C57 C58 C59 174.6(2)
C57 C58 C59 C60 -0.5(4)
C57 C58 C59 C63 178.4(2)
C58 C59 C60 C61 -0.2(4)
C63 C59 C60 C61 -179.1(2)
C59 C60 C61 C62 0.0(4)
C59 C60 C61 C64 -179.5(2)
C60 C61 C62 C57 1.0(4)
C64 C61 C62 C57 -179.5(2)
C58 C57 C62 C61 -1.6(4)
B1 C57 C62 C61 -174.8(2)
C58 C59 C63 F3 -83.4(5)
C60 C59 C63 F3 95.5(5)
C58 C59 C63 F3' 76.2(6)
C60 C59 C63 F3' -104.9(6)
C58 C59 C63 F2 40.5(4)
C60 C59 C63 F2 -140.6(3)
C58 C59 C63 F2' -153.2(5)
C60 C59 C63 F2' 25.7(6)
C58 C59 C63 F1 152.5(4)
C60 C59 C63 F1 -28.6(5)
C58 C59 C63 F1' -44.3(4)
C60 C59 C63 F1' 134.6(4)
C60 C61 C64 F4' -153.8(9)
C62 C61 C64 F4' 26.7(9)
C60 C61 C64 F4 -16.6(5)
C62 C61 C64 F4 163.9(5)
C60 C61 C64 F5' 83.2(7)
C62 C61 C64 F5' -96.3(7)
C60 C61 C64 F6' -31.3(9)
C62 C61 C64 F6' 149.2(9)
C60 C61 C64 F6 107.1(4)
C62 C61 C64 F6 -72.4(4)
C60 C61 C64 F5 -135.7(4)
C62 C61 C64 F5 44.8(5)
C57 B1 C65 C70 154.5(2)
C49 B1 C65 C70 -82.5(3)
C41 B1 C65 C70 38.6(3)
C57 B1 C65 C66 -32.4(3)
C49 B1 C65 C66 90.6(3)
C41 B1 C65 C66 -148.3(2)
C70 C65 C66 C67 -0.7(4)
B1 C65 C66 C67 -174.1(2)
C65 C66 C67 C68 2.0(4)
C65 C66 C67 C72 -175.3(2)
C66 C67 C68 C69 -1.2(4)
C72 C67 C68 C69 176.0(2)
C67 C68 C69 C70 -0.6(4)
C67 C68 C69 C71 180.0(2)
C68 C69 C70 C65 1.8(4)
C71 C69 C70 C65 -178.7(2)
C66 C65 C70 C69 -1.1(4)
B1 C65 C70 C69 172.5(2)
C68 C69 C71 F22' -39.2(6)
C70 C69 C71 F22' 141.3(5)
C68 C69 C71 F22 113.4(4)
C70 C69 C71 F22 -66.1(4)
C68 C69 C71 F23' -166.1(6)
C70 C69 C71 F23' 14.4(6)
C68 C69 C71 F23 -9.4(4)
C70 C69 C71 F23 171.2(3)
C68 C69 C71 F24 -127.5(3)
C70 C69 C71 F24 53.1(4)
C68 C69 C71 F24' 76.3(5)
C70 C69 C71 F24' -103.2(5)
C68 C67 C72 F19' -1.5(7)
C66 C67 C72 F19' 175.8(7)
C68 C67 C72 F21 -89.9(4)
C66 C67 C72 F21 87.3(4)
C68 C67 C72 F19 146.0(3)
C66 C67 C72 F19 -36.7(4)
C68 C67 C72 F21' 125.7(6)
C66 C67 C72 F21' -57.0(7)
C68 C67 C72 F20 28.5(4)
C66 C67 C72 F20 -154.2(3)
C68 C67 C72 F20' -120.2(5)
C66 C67 C72 F20' 57.0(6)
C75 O1 C74 C73 -178.8(3)
C74 O1 C75 C76 -179.3(4)
