#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:39:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179255 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/75/4317558.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_4317558
loop_
_publ_author_name
'Sam Bradley'
'Kenneth D. Camm'
'Xiaoming Liu'
'Patrick C. McGowan'
'Raheela Mumtaz'
'Karrie A. Oughton'
'Thomas J. Podesta'
'Mark Thornton-Pett'
_publ_contact_author
;
     Patrick McGowan
     School of Chemistry
     University of Leeds
     Leeds LS2 9JT
     UK
;
_publ_contact_author_email       patrickm@chem.leeds.ac.uk
_publ_contact_author_fax         '+44 (0)113 2336565'
_publ_contact_author_phone       '+44 (0)113 2336404'
_publ_section_title
;
 Synthesis and Structural Studies of 1,1'-Bis-Amino-Functionalized
 Ferrocenes, Ferrocene Salts, and Ferrocenium Salts
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              715
_journal_page_last               726
_journal_paper_doi               10.1021/ic010821k
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C24 H38 B3 F12 Fe N2'
_chemical_formula_weight         670.84
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.8530(5)
_cell_angle_beta                 99.2720(6)
_cell_angle_gamma                113.7380(6)
_cell_formula_units_Z            4
_cell_length_a                   12.40280(10)
_cell_length_b                   14.1872(2)
_cell_length_c                   18.6994(2)
_cell_measurement_temperature    150(2)
_cell_volume                     2940.71(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            57236
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  0.9587
_exptl_absorpt_correction_T_min  0.7157
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.526
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       0.025(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         11535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0653
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1241P)²+3.4221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1840
_refine_ls_wR_factor_ref         0.2029
_reflns_number_gt                9747
_reflns_number_total             11535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010821k_1.cif
_cod_data_source_block           kcx4
_cod_original_cell_volume        2940.70(6)
_cod_database_code               4317558
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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 0.7760 0.5660 0.2660 0.03655(17) Uani 1 1 d . . .
N8 N 1.1988(2) 0.5692(2) 0.36727(14) 0.0363(6) Uani 1 1 d . . .
H8 H 1.1728 0.5083 0.3347 0.044 Uiso 1 1 calc R . .
N28 N 0.3525(2) 0.5613(2) 0.09082(15) 0.0406(6) Uani 1 1 d . . .
H28 H 0.3110 0.5257 0.1249 0.049 Uiso 1 1 calc R . .
C7 C 1.0994(3) 0.6054(3) 0.35829(19) 0.0406(7) Uani 1 1 d . . .
H7A H 1.0818 0.6173 0.3070 0.049 Uiso 1 1 calc R . .
H7B H 1.1274 0.6727 0.3903 0.049 Uiso 1 1 calc R . .
C10 C 1.3332(3) 0.5130(3) 0.44974(19) 0.0429(7) Uani 1 1 d . . .
H10A H 1.3544 0.5015 0.5007 0.051 Uiso 1 1 calc R . .
H10B H 1.3071 0.4463 0.4173 0.051 Uiso 1 1 calc R . .
C11 C 1.4433(3) 0.5942(3) 0.4294(2) 0.0472(8) Uani 1 1 d . . .
H11A H 1.5073 0.5689 0.4320 0.057 Uiso 1 1 calc R . .
H11B H 1.4744 0.6592 0.4645 0.057 Uiso 1 1 calc R . .
C21 C 0.7596(3) 0.6284(3) 0.16956(18) 0.0431(7) Uani 1 1 d . . .
H21 H 0.7734 0.6989 0.1668 0.052 Uiso 1 1 calc R . .
C1 C 0.7624(3) 0.4998(3) 0.36251(18) 0.0451(8) Uani 1 1 d . . .
H1 H 0.7293 0.4273 0.3650 0.054 Uiso 1 1 calc R . .
C29 C 0.2706(3) 0.5181(3) 0.01608(19) 0.0476(8) Uani 1 1 d . . .
H29A H 0.3146 0.5513 -0.0217 0.057 Uiso 1 1 calc R . .
H29B H 0.2475 0.4424 0.0062 0.057 Uiso 1 1 calc R . .
C6 C 0.9849(3) 0.5288(3) 0.37684(19) 0.0411(7) Uani 1 1 d . . .
H6A H 0.9575 0.4609 0.3456 0.049 Uiso 1 1 calc R . .
H6B H 1.0017 0.5182 0.4285 0.049 Uiso 1 1 calc R . .
C2 C 0.6972(4) 0.5625(3) 0.35471(19) 0.0507(9) Uani 1 1 d . . .
H2 H 0.6129 0.5392 0.3511 0.061 Uiso 1 1 calc R . .
C5 C 0.8870(3) 0.5652(3) 0.36591(17) 0.0401(7) Uani 1 1 d . . .
C26 C 0.5297(3) 0.5524(4) 0.1727(2) 0.0546(10) Uani 1 1 d . . .
H26A H 0.5452 0.6206 0.1997 0.066 Uiso 1 1 calc R . .
H26B H 0.4795 0.4970 0.1980 0.066 Uiso 1 1 calc R . .
C13 C 1.3084(3) 0.6498(3) 0.3464(2) 0.0458(8) Uani 1 1 d . . .
H13A H 1.3354 0.7166 0.3788 0.055 Uiso 1 1 calc R . .
H13B H 1.2866 0.6612 0.2954 0.055 Uiso 1 1 calc R . .
C30 C 0.1588(3) 0.5370(4) 0.0108(2) 0.0543(9) Uani 1 1 d . . .
H30A H 0.1097 0.4967 0.0443 0.065 Uiso 1 1 calc R . .
H30B H 0.1104 0.5119 -0.0397 0.065 Uiso 1 1 calc R . .
C22 C 0.8468(3) 0.5877(3) 0.17216(18) 0.0432(7) Uani 1 1 d . . .
H22 H 0.9295 0.6261 0.1718 0.052 Uiso 1 1 calc R . .
C23 C 0.7895(3) 0.4796(3) 0.17536(18) 0.0452(8) Uani 1 1 d . . .
H23 H 0.8273 0.4330 0.1774 0.054 Uiso 1 1 calc R . .
C3 C 0.7799(4) 0.6655(3) 0.35320(19) 0.0535(10) Uani 1 1 d . . .
H3 H 0.7607 0.7235 0.3489 0.064 Uiso 1 1 calc R . .
C4 C 0.8966(4) 0.6677(3) 0.35925(19) 0.0475(8) Uani 1 1 d . . .
H4 H 0.9685 0.7271 0.3589 0.057 Uiso 1 1 calc R . .
C27 C 0.4632(3) 0.5408(3) 0.09411(19) 0.0449(8) Uani 1 1 d . . .
H27A H 0.5182 0.5900 0.0672 0.054 Uiso 1 1 calc R . .
H27B H 0.4395 0.4694 0.0694 0.054 Uiso 1 1 calc R . .
C9 C 1.2302(3) 0.5457(3) 0.44301(17) 0.0399(7) Uani 1 1 d . . .
H9A H 1.1588 0.4892 0.4542 0.048 Uiso 1 1 calc R . .
H9B H 1.2531 0.6082 0.4792 0.048 Uiso 1 1 calc R . .
C12 C 1.4106(4) 0.6157(3) 0.3526(2) 0.0516(9) Uani 1 1 d . . .
H12A H 1.3860 0.5520 0.3172 0.062 Uiso 1 1 calc R . .
H12B H 1.4818 0.6709 0.3403 0.062 Uiso 1 1 calc R . .
C25 C 0.6466(3) 0.5448(3) 0.17191(18) 0.0456(8) Uani 1 1 d . . .
C24 C 0.6671(4) 0.4531(3) 0.17504(19) 0.0475(8) Uani 1 1 d . . .
H24 H 0.6081 0.3855 0.1766 0.057 Uiso 1 1 calc R . .
C33 C 0.3829(3) 0.6746(3) 0.1109(2) 0.0511(9) Uani 1 1 d . . .
H33A H 0.4325 0.7151 0.0777 0.061 Uiso 1 1 calc R . .
H33B H 0.4310 0.6988 0.1615 0.061 Uiso 1 1 calc R . .
C31 C 0.1881(4) 0.6508(4) 0.0302(3) 0.0657(11) Uani 1 1 d . . .
H31A H 0.1128 0.6595 0.0300 0.079 Uiso 1 1 calc R . .
H31B H 0.2279 0.6901 -0.0070 0.079 Uiso 1 1 calc R . .
C32 C 0.2709(4) 0.6945(4) 0.1057(3) 0.0617(10) Uani 1 1 d . . .
H32A H 0.2945 0.7704 0.1154 0.074 Uiso 1 1 calc R . .
H32B H 0.2268 0.6618 0.1436 0.074 Uiso 1 1 calc R . .
Fe3 Fe 0.0000 0.0000 0.0000 0.0428(2) Uani 1 2 d S . .
N48 N 0.0965(2) 0.1282(2) 0.30642(14) 0.0370(6) Uani 1 1 d . . .
H48 H 0.1640 0.1155 0.3043 0.044 Uiso 1 1 calc R . .
C45 C -0.0025(3) 0.0795(3) 0.09821(18) 0.0413(7) Uani 1 1 d . . .
C44 C -0.1202(4) 0.0220(3) 0.0568(2) 0.0561(10) Uani 1 1 d . . .
H44 H -0.1830 -0.0324 0.0721 0.067 Uiso 1 1 calc R . .
C47 C 0.0493(3) 0.1446(3) 0.23156(17) 0.0424(7) Uani 1 1 d . . .
H47A H 0.1004 0.2155 0.2229 0.051 Uiso 1 1 calc R . .
H47B H -0.0334 0.1391 0.2287 0.051 Uiso 1 1 calc R . .
C53 C 0.0072(4) 0.0368(3) 0.3322(2) 0.0513(9) Uani 1 1 d . . .
H53A H -0.0190 -0.0263 0.2959 0.062 Uiso 1 1 calc R . .
H53B H -0.0645 0.0494 0.3368 0.062 Uiso 1 1 calc R . .
C49 C 0.1352(4) 0.2247(3) 0.36129(18) 0.0472(8) Uani 1 1 d . . .
H49A H 0.0645 0.2389 0.3660 0.057 Uiso 1 1 calc R . .
H49B H 0.1939 0.2853 0.3441 0.057 Uiso 1 1 calc R . .
C51 C 0.1070(4) 0.1164(4) 0.4631(2) 0.0592(11) Uani 1 1 d . . .
H51A H 0.0375 0.1288 0.4730 0.071 Uiso 1 1 calc R . .
H51B H 0.1486 0.1053 0.5094 0.071 Uiso 1 1 calc R . .
C41 C 0.0613(4) 0.1516(3) 0.0547(2) 0.0533(9) Uani 1 1 d . . .
H41 H 0.1432 0.2006 0.0681 0.064 Uiso 1 1 calc R . .
C43 C -0.1291(5) 0.0589(4) -0.0115(2) 0.0691(14) Uani 1 1 d . . .
H43 H -0.1987 0.0337 -0.0498 0.083 Uiso 1 1 calc R . .
C46 C 0.0483(5) 0.0648(3) 0.1727(2) 0.0588(11) Uani 1 1 d . . .
H46A H 0.1315 0.0718 0.1745 0.071 Uiso 1 1 calc R . .
H46B H -0.0006 -0.0061 0.1822 0.071 Uiso 1 1 calc R . .
C50 C 0.1922(4) 0.2094(4) 0.4354(2) 0.0598(10) Uani 1 1 d . . .
H50A H 0.2658 0.1998 0.4310 0.072 Uiso 1 1 calc R . .
H50B H 0.2161 0.2725 0.4712 0.072 Uiso 1 1 calc R . .
C42 C -0.0190(6) 0.1376(4) -0.0126(2) 0.0721(15) Uani 1 1 d . . .
H42 H 0.0002 0.1763 -0.0519 0.087 Uiso 1 1 calc R . .
C52 C 0.0632(5) 0.0198(4) 0.4057(3) 0.0657(12) Uani 1 1 d . . .
H52A H 0.1319 0.0031 0.4002 0.079 Uiso 1 1 calc R . .
H52B H 0.0030 -0.0402 0.4225 0.079 Uiso 1 1 calc R . .
Fe2 Fe 0.5000 0.0000 0.5000 0.03347(19) Uani 1 2 d S . .
N68 N 0.5856(2) 0.0848(2) 0.23770(14) 0.0375(6) Uani 1 1 d . . .
H68 H 0.5979 0.0242 0.2350 0.045 Uiso 1 1 calc R . .
C65 C 0.4255(3) 0.0381(3) 0.40070(18) 0.0385(7) Uani 1 1 d . . .
C63 C 0.3370(3) 0.0068(3) 0.50196(19) 0.0406(7) Uani 1 1 d . . .
H63 H 0.2850 -0.0265 0.5336 0.049 Uiso 1 1 calc R . .
C66 C 0.4456(3) 0.0224(3) 0.32498(18) 0.0426(7) Uani 1 1 d . . .
H66A H 0.3783 0.0240 0.2893 0.051 Uiso 1 1 calc R . .
H66B H 0.4453 -0.0472 0.3153 0.051 Uiso 1 1 calc R . .
C62 C 0.4312(3) 0.1088(3) 0.51788(19) 0.0407(7) Uani 1 1 d . . .
H62 H 0.4535 0.1559 0.5618 0.049 Uiso 1 1 calc R . .
C64 C 0.3338(3) -0.0367(3) 0.43068(19) 0.0405(7) Uani 1 1 d . . .
H64 H 0.2796 -0.1045 0.4067 0.049 Uiso 1 1 calc R . .
C73 C 0.6997(3) 0.1716(3) 0.2290(2) 0.0499(8) Uani 1 1 d . . .
H73A H 0.7659 0.1796 0.2697 0.060 Uiso 1 1 calc R . .
H73B H 0.6898 0.2375 0.2314 0.060 Uiso 1 1 calc R . .
C61 C 0.4870(3) 0.1279(3) 0.45524(18) 0.0398(7) Uani 1 1 d . . .
H61 H 0.5534 0.1897 0.4510 0.048 Uiso 1 1 calc R . .
C67 C 0.5624(3) 0.1036(3) 0.31322(18) 0.0413(7) Uani 1 1 d . . .
H67A H 0.6294 0.1044 0.3504 0.050 Uiso 1 1 calc R . .
H67B H 0.5611 0.1729 0.3204 0.050 Uiso 1 1 calc R . .
C72 C 0.7321(4) 0.1504(4) 0.1564(2) 0.0587(10) Uani 1 1 d . . .
H72A H 0.8052 0.2106 0.1509 0.070 Uiso 1 1 calc R . .
H72B H 0.7503 0.0886 0.1562 0.070 Uiso 1 1 calc R . .
C71 C 0.6305(4) 0.1317(4) 0.0924(2) 0.0578(10) Uani 1 1 d . . .
H71A H 0.6191 0.1965 0.0884 0.069 Uiso 1 1 calc R . .
H71B H 0.6510 0.1119 0.0464 0.069 Uiso 1 1 calc R . .
C69 C 0.4835(3) 0.0687(3) 0.17590(19) 0.0476(8) Uani 1 1 d . . .
H69A H 0.4678 0.1318 0.1766 0.057 Uiso 1 1 calc R . .
H69B H 0.4097 0.0096 0.1817 0.057 Uiso 1 1 calc R . .
C70 C 0.5155(4) 0.0462(4) 0.1031(2) 0.0563(10) Uani 1 1 d . . .
H70A H 0.5244 -0.0202 0.1012 0.068 Uiso 1 1 calc R . .
H70B H 0.4489 0.0379 0.0625 0.068 Uiso 1 1 calc R . .
F16 F 0.3437(2) 0.20047(18) 0.30197(16) 0.0627(6) Uani 1 1 d . . .
F15 F 0.5176(2) 0.30767(19) 0.27243(15) 0.0655(7) Uani 1 1 d . . .
F14 F 0.4847(3) 0.3315(3) 0.38566(16) 0.0949(10) Uani 1 1 d . . .
F13 F 0.3816(3) 0.3696(2) 0.2915(2) 0.0897(10) Uani 1 1 d . . .
B4 B 0.4314(4) 0.3031(3) 0.3125(3) 0.0486(9) Uani 1 1 d . . .
F23 F 0.8565(2) 0.17498(19) 0.39643(13) 0.0597(6) Uani 1 1 d . . .
F22 F 0.9895(2) 0.33207(19) 0.46137(15) 0.0673(7) Uani 1 1 d . . .
F21 F 0.7960(3) 0.3006(2) 0.4220(2) 0.1035(13) Uani 1 1 d . . .
F24 F 0.8494(4) 0.2185(3) 0.51083(18) 0.1310(18) Uani 1 1 d . . .
B5 B 0.8724(4) 0.2571(3) 0.4471(2) 0.0481(9) Uani 1 1 d . . .
F18 F 0.4991(2) 0.3130(2) 0.04372(15) 0.0713(7) Uani 1 1 d . . .
F20 F 0.3434(3) 0.1837(3) 0.07773(17) 0.0819(8) Uani 1 1 d . . .
F17 F 0.3078(3) 0.2779(3) -0.00896(19) 0.0854(9) Uani 1 1 d . . .
F19 F 0.3873(3) 0.1632(3) -0.03144(19) 0.0939(10) Uani 1 1 d . . .
B6 B 0.3830(4) 0.2356(4) 0.0209(3) 0.0567(11) Uani 1 1 d . . .
F2 F 0.1677(3) 0.9514(2) 0.27643(16) 0.0764(8) Uani 1 1 d . . .
F4 F 0.2033(3) 0.8900(3) 0.17641(16) 0.0794(8) Uani 1 1 d . . .
F1 F 0.0160(3) 0.8217(2) 0.1961(2) 0.0914(10) Uani 1 1 d . . .
F3 F 0.1681(4) 0.7931(3) 0.2667(2) 0.1049(12) Uani 1 1 d . . .
B1 B 0.1363(4) 0.8592(3) 0.2289(2) 0.0498(9) Uani 1 1 d . . .
F6 F 0.0832(3) 0.38951(18) 0.26075(13) 0.0664(7) Uani 1 1 d . . .
F8 F 0.2041(4) 0.4510(5) 0.1841(3) 0.157(2) Uani 1 1 d . . .
F5 F 0.0601(4) 0.5033(3) 0.1864(2) 0.1018(12) Uani 1 1 d . . .
F7 F 0.0153(4) 0.3414(3) 0.13964(18) 0.1244(16) Uani 1 1 d . . .
B2 B 0.0899(4) 0.4206(3) 0.1914(2) 0.0497(9) Uani 1 1 d . . .
F10 F 0.7213(3) 0.9670(3) 0.2608(2) 0.1018(12) Uani 1 1 d . . .
F11 F 0.6802(4) 0.7986(3) 0.24190(19) 0.1155(15) Uani 1 1 d . . .
F12 F 0.7069(4) 0.8749(3) 0.35351(18) 0.1095(13) Uani 1 1 d . . .
F9 F 0.5431(3) 0.8525(3) 0.2666(3) 0.1362(19) Uani 1 1 d . . .
B3 B 0.6630(4) 0.8717(3) 0.2811(3) 0.0526(10) 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'
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
_geom_angle_publ_flag
C2 Fe1 C3 40.16(17) . . ?
C2 Fe1 C22 170.93(15) . . ?
C3 Fe1 C22 134.02(16) . . ?
C2 Fe1 C21 131.55(15) . . ?
C3 Fe1 C21 109.90(15) . . ?
C22 Fe1 C21 39.79(14) . . ?
C2 Fe1 C1 40.22(15) . . ?
C3 Fe1 C1 67.00(16) . . ?
C22 Fe1 C1 148.73(14) . . ?
C21 Fe1 C1 170.28(14) . . ?
C2 Fe1 C23 146.40(16) . . ?
C3 Fe1 C23 173.33(17) . . ?
C22 Fe1 C23 39.77(14) . . ?
C21 Fe1 C23 66.69(14) . . ?
C1 Fe1 C23 117.34(15) . . ?
C2 Fe1 C25 107.68(14) . . ?
C3 Fe1 C25 114.85(15) . . ?
C22 Fe1 C25 67.15(14) . . ?
C21 Fe1 C25 40.25(14) . . ?
C1 Fe1 C25 131.58(14) . . ?
C23 Fe1 C25 66.65(14) . . ?
C2 Fe1 C24 114.83(16) . . ?
C3 Fe1 C24 145.82(16) . . ?
C22 Fe1 C24 66.43(14) . . ?
C21 Fe1 C24 66.69(14) . . ?
C1 Fe1 C24 110.27(15) . . ?
C23 Fe1 C24 39.19(15) . . ?
C25 Fe1 C24 39.69(15) . . ?
C2 Fe1 C4 67.20(16) . . ?
C3 Fe1 C4 39.79(15) . . ?
C22 Fe1 C4 112.71(15) . . ?
C21 Fe1 C4 117.48(15) . . ?
C1 Fe1 C4 66.58(16) . . ?
C23 Fe1 C4 135.78(15) . . ?
C25 Fe1 C4 147.07(15) . . ?
C24 Fe1 C4 173.02(14) . . ?
C2 Fe1 C5 67.05(14) . . ?
C3 Fe1 C5 66.45(14) . . ?
C22 Fe1 C5 119.08(14) . . ?
C21 Fe1 C5 148.80(14) . . ?
C1 Fe1 C5 39.66(14) . . ?
C23 Fe1 C5 113.20(13) . . ?
C25 Fe1 C5 170.84(14) . . ?
C24 Fe1 C5 134.46(14) . . ?
C4 Fe1 C5 39.24(14) . . ?
C9 N8 C7 113.4(2) . . ?
C9 N8 C13 110.8(3) . . ?
C7 N8 C13 109.2(2) . . ?
C33 N28 C27 112.3(3) . . ?
C33 N28 C29 111.4(3) . . ?
C27 N28 C29 110.3(3) . . ?
N8 C7 C6 113.1(3) . . ?
C11 C10 C9 111.8(3) . . ?
C10 C11 C12 109.7(3) . . ?
C22 C21 C25 108.0(3) . . ?
C22 C21 Fe1 69.89(19) . . ?
C25 C21 Fe1 70.53(19) . . ?
C2 C1 C5 108.1(3) . . ?
C2 C1 Fe1 68.4(2) . . ?
C5 C1 Fe1 72.02(19) . . ?
C30 C29 N28 111.8(3) . . ?
C5 C6 C7 112.1(3) . . ?
C3 C2 C1 107.9(3) . . ?
C3 C2 Fe1 70.5(2) . . ?
C1 C2 Fe1 71.3(2) . . ?
C4 C5 C1 107.3(3) . . ?
C4 C5 C6 128.5(3) . . ?
C1 C5 C6 124.2(3) . . ?
C4 C5 Fe1 69.24(18) . . ?
C1 C5 Fe1 68.32(18) . . ?
C6 C5 Fe1 129.0(2) . . ?
C25 C26 C27 109.5(3) . . ?
N8 C13 C12 111.4(3) . . ?
C29 C30 C31 111.8(3) . . ?
C21 C22 C23 108.3(3) . . ?
C21 C22 Fe1 70.32(19) . . ?
C23 C22 Fe1 70.9(2) . . ?
C24 C23 C22 108.2(3) . . ?
C24 C23 Fe1 70.9(2) . . ?
C22 C23 Fe1 69.33(19) . . ?
C2 C3 C4 108.7(3) . . ?
C2 C3 Fe1 69.4(2) . . ?
C4 C3 Fe1 71.8(2) . . ?
C3 C4 C5 108.0(4) . . ?
C3 C4 Fe1 68.4(2) . . ?
C5 C4 Fe1 71.52(19) . . ?
N28 C27 C26 112.4(3) . . ?
N8 C9 C10 111.2(3) . . ?
C11 C12 C13 110.7(3) . . ?
C24 C25 C21 106.9(3) . . ?
C24 C25 C26 126.3(4) . . ?
C21 C25 C26 126.8(4) . . ?
C24 C25 Fe1 70.53(19) . . ?
C21 C25 Fe1 69.22(19) . . ?
C26 C25 Fe1 124.3(2) . . ?
C23 C24 C25 108.5(3) . . ?
C23 C24 Fe1 69.9(2) . . ?
C25 C24 Fe1 69.78(19) . . ?
N28 C33 C32 111.8(3) . . ?
C30 C31 C32 110.8(4) . . ?
C33 C32 C31 111.5(4) . . ?
C44 Fe3 C44 180.0(3) 2 . ?
C44 Fe3 C43 40.00(19) 2 2 ?
C44 Fe3 C43 140.00(19) . 2 ?
C44 Fe3 C43 140.00(19) 2 . ?
C44 Fe3 C43 40.00(19) . . ?
C43 Fe3 C43 180.00(18) 2 . ?
C44 Fe3 C42 114.1(2) 2 . ?
C44 Fe3 C42 65.9(2) . . ?
C43 Fe3 C42 141.3(2) 2 . ?
C43 Fe3 C42 38.7(2) . . ?
C44 Fe3 C42 65.9(2) 2 2 ?
C44 Fe3 C42 114.1(2) . 2 ?
C43 Fe3 C42 38.7(2) 2 2 ?
C43 Fe3 C42 141.3(2) . 2 ?
C42 Fe3 C42 180.0(4) . 2 ?
C44 Fe3 C41 113.93(16) 2 . ?
C44 Fe3 C41 66.07(16) . . ?
C43 Fe3 C41 113.80(18) 2 . ?
C43 Fe3 C41 66.20(18) . . ?
C42 Fe3 C41 39.77(18) . . ?
C42 Fe3 C41 140.23(18) 2 . ?
C44 Fe3 C41 66.07(16) 2 2 ?
C44 Fe3 C41 113.93(16) . 2 ?
C43 Fe3 C41 66.20(18) 2 2 ?
C43 Fe3 C41 113.80(18) . 2 ?
C42 Fe3 C41 140.23(18) . 2 ?
C42 Fe3 C41 39.77(18) 2 2 ?
C41 Fe3 C41 180.0(3) . 2 ?
C44 Fe3 C45 140.50(14) 2 . ?
C44 Fe3 C45 39.50(14) . . ?
C43 Fe3 C45 113.25(14) 2 . ?
C43 Fe3 C45 66.75(14) . . ?
C42 Fe3 C45 66.37(15) . . ?
C42 Fe3 C45 113.63(15) 2 . ?
C41 Fe3 C45 39.42(15) . . ?
C41 Fe3 C45 140.58(15) 2 . ?
C44 Fe3 C45 39.50(14) 2 2 ?
C44 Fe3 C45 140.50(14) . 2 ?
C43 Fe3 C45 66.75(14) 2 2 ?
C43 Fe3 C45 113.25(14) . 2 ?
C42 Fe3 C45 113.63(15) . 2 ?
C42 Fe3 C45 66.37(15) 2 2 ?
C41 Fe3 C45 140.58(15) . 2 ?
C41 Fe3 C45 39.42(15) 2 2 ?
C45 Fe3 C45 180.0(2) . 2 ?
C53 N48 C47 112.7(3) . . ?
C53 N48 C49 109.7(3) . . ?
C47 N48 C49 110.7(3) . . ?
C44 C45 C41 107.0(4) . . ?
C44 C45 C46 127.1(4) . . ?
C41 C45 C46 125.9(4) . . ?
C44 C45 Fe3 69.1(2) . . ?
C41 C45 Fe3 70.0(2) . . ?
C46 C45 Fe3 123.9(2) . . ?
C45 C44 C43 108.6(4) . . ?
C45 C44 Fe3 71.4(2) . . ?
C43 C44 Fe3 70.1(2) . . ?
N48 C47 C46 111.2(3) . . ?
N48 C53 C52 110.1(3) . . ?
N48 C49 C50 109.8(3) . . ?
C50 C51 C52 109.5(3) . . ?
C45 C41 C42 107.7(4) . . ?
C45 C41 Fe3 70.5(2) . . ?
C42 C41 Fe3 69.7(2) . . ?
C42 C43 C44 107.8(4) . . ?
C42 C43 Fe3 71.0(3) . . ?
C44 C43 Fe3 69.9(2) . . ?
C45 C46 C47 110.9(3) . . ?
C51 C50 C49 111.7(3) . . ?
C43 C42 C41 108.8(4) . . ?
C43 C42 Fe3 70.3(3) . . ?
C41 C42 Fe3 70.6(2) . . ?
C53 C52 C51 111.3(3) . . ?
C63 Fe2 C63 180.00(19) . 2_656 ?
C63 Fe2 C62 40.10(14) . . ?
C63 Fe2 C62 139.90(14) 2_656 . ?
C63 Fe2 C62 139.90(14) . 2_656 ?
C63 Fe2 C62 40.10(14) 2_656 2_656 ?
C62 Fe2 C62 180.000(1) . 2_656 ?
C63 Fe2 C64 140.15(14) . 2_656 ?
C63 Fe2 C64 39.85(14) 2_656 2_656 ?
C62 Fe2 C64 113.07(14) . 2_656 ?
C62 Fe2 C64 66.93(14) 2_656 2_656 ?
C63 Fe2 C64 39.85(14) . . ?
C63 Fe2 C64 140.15(14) 2_656 . ?
C62 Fe2 C64 66.93(14) . . ?
C62 Fe2 C64 113.07(14) 2_656 . ?
C64 Fe2 C64 180.000(1) 2_656 . ?
C63 Fe2 C61 112.76(13) . 2_656 ?
C63 Fe2 C61 67.24(13) 2_656 2_656 ?
C62 Fe2 C61 139.62(13) . 2_656 ?
C62 Fe2 C61 40.38(13) 2_656 2_656 ?
C64 Fe2 C61 66.40(13) 2_656 2_656 ?
C64 Fe2 C61 113.60(13) . 2_656 ?
C63 Fe2 C61 67.24(13) . . ?
C63 Fe2 C61 112.76(13) 2_656 . ?
C62 Fe2 C61 40.38(13) . . ?
C62 Fe2 C61 139.62(13) 2_656 . ?
C64 Fe2 C61 113.60(13) 2_656 . ?
C64 Fe2 C61 66.40(13) . . ?
C61 Fe2 C61 180.00(17) 2_656 . ?
C63 Fe2 C65 113.14(13) . 2_656 ?
C63 Fe2 C65 66.86(13) 2_656 2_656 ?
C62 Fe2 C65 113.02(13) . 2_656 ?
C62 Fe2 C65 66.98(13) 2_656 2_656 ?
C64 Fe2 C65 39.47(13) 2_656 2_656 ?
C64 Fe2 C65 140.53(13) . 2_656 ?
C61 Fe2 C65 39.34(13) 2_656 2_656 ?
C61 Fe2 C65 140.66(13) . 2_656 ?
C63 Fe2 C65 66.86(13) . . ?
C63 Fe2 C65 113.14(13) 2_656 . ?
C62 Fe2 C65 66.98(13) . . ?
C62 Fe2 C65 113.02(13) 2_656 . ?
C64 Fe2 C65 140.53(13) 2_656 . ?
C64 Fe2 C65 39.47(13) . . ?
C61 Fe2 C65 140.66(13) 2_656 . ?
C61 Fe2 C65 39.34(13) . . ?
C65 Fe2 C65 180.00(10) 2_656 . ?
C73 N68 C69 110.9(3) . . ?
C73 N68 C67 109.6(3) . . ?
C69 N68 C67 114.5(3) . . ?
C61 C65 C64 107.0(3) . . ?
C61 C65 C66 128.4(3) . . ?
C64 C65 C66 124.6(3) . . ?
C61 C65 Fe2 68.86(18) . . ?
C64 C65 Fe2 68.53(18) . . ?
C66 C65 Fe2 129.4(2) . . ?
C64 C63 C62 108.1(3) . . ?
C64 C63 Fe2 71.02(19) . . ?
C62 C63 Fe2 70.16(19) . . ?
C65 C66 C67 112.9(3) . . ?
C63 C62 C61 107.6(3) . . ?
C63 C62 Fe2 69.74(19) . . ?
C61 C62 Fe2 70.79(18) . . ?
C63 C64 C65 109.0(3) . . ?
C63 C64 Fe2 69.14(19) . . ?
C65 C64 Fe2 72.00(19) . . ?
N68 C73 C72 111.1(3) . . ?
C65 C61 C62 108.3(3) . . ?
C65 C61 Fe2 71.80(18) . . ?
C62 C61 Fe2 68.83(18) . . ?
C66 C67 N68 112.9(3) . . ?
C71 C72 C73 111.4(3) . . ?
C70 C71 C72 110.1(3) . . ?
N68 C69 C70 109.6(3) . . ?
C71 C70 C69 112.2(3) . . ?
F13 B4 F14 109.2(4) . . ?
F13 B4 F15 110.2(3) . . ?
F14 B4 F15 109.1(4) . . ?
F13 B4 F16 111.1(4) . . ?
F14 B4 F16 108.5(3) . . ?
F15 B4 F16 108.7(3) . . ?
F21 B5 F24 111.1(4) . . ?
F21 B5 F23 109.9(4) . . ?
F24 B5 F23 107.2(4) . . ?
F21 B5 F22 109.5(4) . . ?
F24 B5 F22 107.9(4) . . ?
F23 B5 F22 111.3(3) . . ?
F17 B6 F20 111.5(4) . . ?
F17 B6 F18 109.7(4) . . ?
F20 B6 F18 111.1(4) . . ?
F17 B6 F19 110.3(4) . . ?
F20 B6 F19 107.0(4) . . ?
F18 B6 F19 107.2(4) . . ?
F3 B1 F4 110.4(4) . . ?
F3 B1 F1 115.5(4) . . ?
F4 B1 F1 108.6(4) . . ?
F3 B1 F2 108.8(4) . . ?
F4 B1 F2 104.5(4) . . ?
F1 B1 F2 108.5(4) . . ?
F7 B2 F8 111.1(5) . . ?
F7 B2 F5 109.7(4) . . ?
F8 B2 F5 108.6(4) . . ?
F7 B2 F6 109.8(4) . . ?
F8 B2 F6 107.3(4) . . ?
F5 B2 F6 110.3(3) . . ?
F11 B3 F10 110.8(5) . . ?
F11 B3 F12 108.7(4) . . ?
F10 B3 F12 109.2(4) . . ?
F11 B3 F9 110.1(4) . . ?
F10 B3 F9 105.2(4) . . ?
F12 B3 F9 112.7(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
Fe1 C2 2.051(4) . ?
Fe1 C3 2.065(4) . ?
Fe1 C22 2.073(3) . ?
Fe1 C21 2.078(3) . ?
Fe1 C1 2.089(3) . ?
Fe1 C23 2.093(3) . ?
Fe1 C25 2.096(3) . ?
Fe1 C24 2.106(4) . ?
Fe1 C4 2.108(3) . ?
Fe1 C5 2.138(3) . ?
N8 C9 1.503(4) . ?
N8 C7 1.505(4) . ?
N8 C13 1.513(4) . ?
N28 C33 1.501(5) . ?
N28 C27 1.506(4) . ?
N28 C29 1.512(4) . ?
C7 C6 1.512(5) . ?
C10 C11 1.515(5) . ?
C10 C9 1.515(5) . ?
C11 C12 1.514(5) . ?
C21 C22 1.413(5) . ?
C21 C25 1.436(5) . ?
C1 C2 1.424(5) . ?
C1 C5 1.435(5) . ?
C29 C30 1.504(5) . ?
C6 C5 1.491(5) . ?
C2 C3 1.413(6) . ?
C5 C4 1.426(5) . ?
C26 C25 1.499(5) . ?
C26 C27 1.528(5) . ?
C13 C12 1.520(5) . ?
C30 C31 1.510(7) . ?
C22 C23 1.417(5) . ?
C23 C24 1.409(6) . ?
C3 C4 1.421(6) . ?
C25 C24 1.426(6) . ?
C33 C32 1.515(5) . ?
C31 C32 1.527(7) . ?
Fe3 C44 2.070(4) 2 ?
Fe3 C44 2.070(4) . ?
Fe3 C43 2.073(4) 2 ?
Fe3 C43 2.073(4) . ?
Fe3 C42 2.083(4) . ?
Fe3 C42 2.083(4) 2 ?
Fe3 C41 2.095(4) . ?
Fe3 C41 2.095(4) 2 ?
Fe3 C45 2.101(3) . ?
Fe3 C45 2.101(3) 2 ?
N48 C53 1.497(4) . ?
N48 C47 1.499(4) . ?
N48 C49 1.511(4) . ?
C45 C44 1.410(5) . ?
C45 C41 1.415(5) . ?
C45 C46 1.498(5) . ?
C44 C43 1.417(7) . ?
C47 C46 1.520(5) . ?
C53 C52 1.518(6) . ?
C49 C50 1.522(5) . ?
C51 C50 1.507(6) . ?
C51 C52 1.529(7) . ?
C41 C42 1.421(7) . ?
C43 C42 1.378(8) . ?
Fe2 C63 2.069(3) . ?
Fe2 C63 2.069(3) 2_656 ?
Fe2 C62 2.074(3) . ?
Fe2 C62 2.074(3) 2_656 ?
Fe2 C64 2.094(3) 2_656 ?
Fe2 C64 2.094(3) . ?
Fe2 C61 2.101(3) 2_656 ?
Fe2 C61 2.101(3) . ?
Fe2 C65 2.139(3) 2_656 ?
Fe2 C65 2.139(3) . ?
N68 C73 1.497(5) . ?
N68 C69 1.500(4) . ?
N68 C67 1.514(4) . ?
C65 C61 1.428(5) . ?
C65 C64 1.430(5) . ?
C65 C66 1.494(5) . ?
C63 C64 1.419(5) . ?
C63 C62 1.420(5) . ?
C66 C67 1.505(5) . ?
C62 C61 1.441(5) . ?
C73 C72 1.521(5) . ?
C72 C71 1.514(6) . ?
C71 C70 1.508(6) . ?
C69 C70 1.527(5) . ?
F16 B4 1.400(5) . ?
F15 B4 1.386(5) . ?
F14 B4 1.375(6) . ?
F13 B4 1.366(5) . ?
F23 B5 1.380(5) . ?
F22 B5 1.380(5) . ?
F21 B5 1.365(6) . ?
F24 B5 1.368(6) . ?
F18 B6 1.388(5) . ?
F20 B6 1.377(6) . ?
F17 B6 1.368(6) . ?
F19 B6 1.392(6) . ?
F2 B1 1.405(5) . ?
F4 B1 1.369(5) . ?
F1 B1 1.381(5) . ?
F3 B1 1.354(5) . ?
F6 B2 1.401(5) . ?
F8 B2 1.338(6) . ?
F5 B2 1.369(5) . ?
F7 B2 1.336(6) . ?
F10 B3 1.366(6) . ?
F11 B3 1.335(5) . ?
F12 B3 1.367(6) . ?
F9 B3 1.377(6) . ?
