#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:12:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179780 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/76/7007640.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_7007640
loop_
_publ_author_name
'Song, Haifeng'
'Li, Xiaohong'
'Long, Yitao'
'Schatte, Gabriele'
'Kraatz, Heinz-Bernhard'
_publ_section_title
;
 Ferrocene-modified pyrimidine nucleosides: synthesis, structure and
 electrochemistry.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4696
_journal_page_last               4701
_journal_paper_doi               10.1039/b608077d
_journal_year                    2006
_chemical_formula_moiety         'C19 H20 Fe N2 O5'
_chemical_formula_sum            'C19 H20 Fe N2 O5'
_chemical_formula_weight         412.22
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual editing of SHELXL template'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.447(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4000(4)
_cell_length_b                   6.4990(2)
_cell_length_c                   20.3140(6)
_cell_measurement_reflns_used    4256
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      1.00
_cell_volume                     1720.58(9)
_computing_cell_refinement       'HKL DENZO and SCALEPACK, Bruker AXS/Nonius'
_computing_data_collection       'COLLECT, Bruker AXS/Nonius'
_computing_data_reduction        'HKL DENZO and SCALEPACK, Bruker AXS/Nonius'
_computing_molecular_graphics
' Cameron (WinGX v1.64-05), Ortep (SHELXTL-NT v6.14, Bruker AXS)'
_computing_publication_material  'WinGX v1.64-05 (L. J. Farrugia)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
' SIR-97 (A. Altomare, G. Cascarano, C. Giacovazzo et al., 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'KappaCCD (BruKer AXS-Nonius, FR540C)'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'Nonius FR590D, fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6803
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_T_max  0.9306
_exptl_absorpt_correction_T_min  0.8041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881; 2982 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.008(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         6803
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0116P)²+3.0397P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                5909
_reflns_number_total             6803
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b608077d.txt
_cod_data_source_block           bkhs0501
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7007640
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 0.61799(4) 1.26323(9) 0.16798(3) 0.02089(14) Uani 1 1 d . . .
Fe2 Fe 0.35817(5) 0.67747(10) 0.33444(3) 0.02969(17) Uani 1 1 d . . .
O11 O 0.8743(2) 0.9417(5) 0.14478(14) 0.0265(7) Uani 1 1 d . . .
O12 O 0.9637(2) 0.4800(5) 0.31618(14) 0.0246(7) Uani 1 1 d . . .
O13 O 0.7478(2) 0.7216(4) 0.40102(13) 0.0230(7) Uani 1 1 d . . .
O14 O 0.8479(3) 0.4972(5) 0.52866(16) 0.0388(9) Uani 1 1 d . . .
H14A H 0.852(6) 0.488(13) 0.572(4) 0.11(3) Uiso 1 1 d . . .
O15 O 0.8142(3) 1.1299(5) 0.45423(18) 0.0397(9) Uani 1 1 d . . .
H15A H 0.830(5) 1.235(12) 0.479(3) 0.08(2) Uiso 1 1 d . . .
O31 O 0.1085(3) 1.0105(6) 0.33775(15) 0.0401(9) Uani 1 1 d . . .
O32 O 0.0086(2) 1.4248(5) 0.15479(14) 0.0251(7) Uani 1 1 d . . .
O33 O 0.1024(2) 0.9915(4) 0.03736(13) 0.0191(6) Uani 1 1 d . . .
O34 O 0.2683(2) 1.3461(5) -0.02231(16) 0.0278(7) Uani 1 1 d . . .
H34A H 0.219(4) 1.400(9) -0.059(3) 0.055(18) Uiso 1 1 d . . .
O35 O 0.3072(3) 0.8238(5) 0.07840(16) 0.0326(8) Uani 1 1 d . . .
H35A H 0.362(5) 0.892(11) 0.085(3) 0.07(2) Uiso 1 1 d . . .
N11 N 0.9214(2) 0.7226(5) 0.23244(15) 0.0204(8) Uani 1 1 d . . .
H11 H 0.9594 0.6581 0.2090 0.024 Uiso 1 1 calc . . .
N12 N 0.8626(2) 0.7495(6) 0.33082(14) 0.0177(7) Uani 1 1 d . . .
N31 N 0.0618(3) 1.2121(6) 0.24549(16) 0.0236(8) Uani 1 1 d . . .
H31 H 0.0313 1.2925 0.2697 0.028 Uiso 1 1 calc . . .
N32 N 0.1010(2) 1.1386(5) 0.14311(15) 0.0186(7) Uani 1 1 d . . .
C10 C 0.7652(3) 1.2083(7) 0.22538(19) 0.0224(9) Uani 1 1 d . . .
C11 C 0.7052(4) 1.3183(7) 0.2631(2) 0.0275(11) Uani 1 1 d . . .
H11A H 0.6897 1.2739 0.3042 0.033 Uiso 1 1 calc . . .
C12 C 0.6722(4) 1.5068(8) 0.2285(2) 0.0314(11) Uani 1 1 d . . .
H12 H 0.6319 1.6104 0.2429 0.038 Uiso 1 1 calc . . .
C13 C 0.7101(4) 1.5114(8) 0.1693(2) 0.0298(10) Uani 1 1 d . . .
H13 H 0.6993 1.6186 0.1366 0.036 Uiso 1 1 calc . . .
C14 C 0.7672(3) 1.3279(7) 0.1670(2) 0.0242(10) Uani 1 1 d . . .
H14 H 0.8009 1.2915 0.1324 0.029 Uiso 1 1 calc . . .
C15 C 0.8181(3) 1.0109(6) 0.24609(19) 0.0192(8) Uani 1 1 d . . .
C16 C 0.8704(3) 0.8973(7) 0.2032(2) 0.0204(9) Uani 1 1 d . . .
C17 C 0.9189(3) 0.6399(6) 0.29383(18) 0.0189(8) Uani 1 1 d . . .
C18 C 0.8180(3) 0.9323(7) 0.3075(2) 0.0208(9) Uani 1 1 d . . .
H18 H 0.7850 1.0087 0.3363 0.025 Uiso 1 1 calc . . .
C19 C 0.8452(3) 0.6540(7) 0.39325(18) 0.0189(8) Uani 1 1 d . . .
H19 H 0.8448 0.5008 0.3885 0.023 Uiso 1 1 calc R . .
C110 C 0.9232(3) 0.7159(7) 0.45704(18) 0.0234(10) Uani 1 1 d . . .
H11B H 0.9500 0.8562 0.4531 0.028 Uiso 1 1 calc R . .
H11C H 0.9812 0.6177 0.4678 0.028 Uiso 1 1 calc R . .
C111 C 0.8587(4) 0.7073(7) 0.50974(19) 0.0274(10) Uani 1 1 d . . .
H111 H 0.8880 0.7957 0.5499 0.033 Uiso 1 1 calc R . .
C112 C 0.7553(3) 0.7859(7) 0.4704(2) 0.0261(10) Uani 1 1 d . . .
H112 H 0.7008 0.7121 0.4874 0.031 Uiso 1 1 calc R . .
C113 C 0.7362(4) 1.0144(7) 0.4743(2) 0.0340(11) Uani 1 1 d . . .
H11D H 0.6687 1.0491 0.4445 0.041 Uiso 1 1 calc R . .
H11E H 0.7344 1.0516 0.5213 0.041 Uiso 1 1 calc R . .
C20 C 0.5411(4) 0.9927(8) 0.1430(3) 0.0393(13) Uani 1 1 d . . .
H20 H 0.5651 0.8598 0.1586 0.047 Uiso 1 1 calc . . .
C21 C 0.4837(4) 1.1267(8) 0.1745(2) 0.0344(12) Uani 1 1 d . . .
H21 H 0.4619 1.0998 0.2150 0.041 Uiso 1 1 calc . . .
C22 C 0.4642(4) 1.3077(8) 0.1353(3) 0.0382(13) Uani 1 1 d . . .
H22 H 0.4276 1.4248 0.1449 0.046 Uiso 1 1 calc . . .
C23 C 0.5084(4) 1.2841(10) 0.0797(2) 0.0410(13) Uani 1 1 d . . .
H23 H 0.5063 1.3821 0.0447 0.049 Uiso 1 1 calc . . .
C24 C 0.5564(4) 1.0897(9) 0.0847(3) 0.0394(13) Uani 1 1 d . . .
H24 H 0.5928 1.0344 0.0538 0.047 Uiso 1 1 calc . . .
C30 C 0.2189(3) 0.7280(7) 0.2659(2) 0.0256(10) Uani 1 1 d . . .
C31 C 0.2879(4) 0.6156(9) 0.2354(2) 0.0445(15) Uani 1 1 d . . .
H31A H 0.3115 0.6581 0.1969 0.053 Uiso 1 1 calc . . .
C32 C 0.3156(5) 0.4303(9) 0.2719(3) 0.0508(17) Uani 1 1 d . . .
H32 H 0.3597 0.3265 0.2618 0.061 Uiso 1 1 calc . . .
C33 C 0.2651(4) 0.4283(8) 0.3263(2) 0.0358(12) Uani 1 1 d . . .
H33 H 0.2706 0.3234 0.3596 0.043 Uiso 1 1 calc . . .
C34 C 0.2055(3) 0.6094(7) 0.3224(2) 0.0252(10) Uani 1 1 d . . .
H34 H 0.1635 0.6460 0.3524 0.030 Uiso 1 1 calc . . .
C35 C 0.1642(3) 0.9168(7) 0.2384(2) 0.0214(9) Uani 1 1 d . . .
C36 C 0.1120(3) 1.0428(7) 0.2780(2) 0.0246(10) Uani 1 1 d . . .
C37 C 0.0541(3) 1.2693(7) 0.17971(18) 0.0196(8) Uani 1 1 d . . .
C38 C 0.1532(3) 0.9671(7) 0.17225(19) 0.0202(9) Uani 1 1 d . . .
H38 H 0.1830 0.8792 0.1447 0.024 Uiso 1 1 calc . . .
C39 C 0.0761(3) 1.1722(7) 0.06800(17) 0.0187(8) Uani 1 1 d . . .
H39 H 0.0008 1.1986 0.0516 0.022 Uiso 1 1 calc R . .
C310 C 0.1356(3) 1.3472(7) 0.0457(2) 0.0244(9) Uani 1 1 d . . .
H31B H 0.1603 1.4455 0.0832 0.029 Uiso 1 1 calc R . .
H31C H 0.0926 1.4221 0.0068 0.029 Uiso 1 1 calc R . .
C311 C 0.2250(3) 1.2409(7) 0.02551(18) 0.0205(9) Uani 1 1 d . . .
H311 H 0.2804 1.2183 0.0673 0.025 Uiso 1 1 calc R . .
C312 C 0.1798(3) 1.0332(6) 0.0005(2) 0.0192(9) Uani 1 1 d . . .
H312 H 0.1456 1.0456 -0.0486 0.023 Uiso 1 1 calc R . .
C313 C 0.2558(4) 0.8567(7) 0.0092(2) 0.0273(10) Uani 1 1 d . . .
H31D H 0.2191 0.7293 -0.0090 0.033 Uiso 1 1 calc R . .
H31E H 0.3075 0.8860 -0.0174 0.033 Uiso 1 1 calc R . .
C40 C 0.4298(4) 0.9498(9) 0.3660(3) 0.0490(15) Uani 1 1 d . . .
H40 H 0.4067 1.0831 0.3502 0.059 Uiso 1 1 calc . . .
C41 C 0.4954(4) 0.8243(11) 0.3386(3) 0.063(2) Uani 1 1 d . . .
H41 H 0.5241 0.8567 0.3013 0.075 Uiso 1 1 calc . . .
C42 C 0.5108(4) 0.6403(10) 0.3771(3) 0.0518(17) Uani 1 1 d . . .
H42 H 0.5518 0.5270 0.3699 0.062 Uiso 1 1 calc . . .
C43 C 0.4553(4) 0.6533(10) 0.4277(3) 0.0447(14) Uani 1 1 d . . .
H43 H 0.4529 0.5511 0.4608 0.054 Uiso 1 1 calc . . .
C44 C 0.4035(4) 0.8451(10) 0.4211(3) 0.0470(14) Uani 1 1 d . . .
H44 H 0.3597 0.8943 0.4483 0.056 Uiso 1 1 calc . . .
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'
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
_geom_angle_publ_flag
C13 Fe1 C12 40.7(2) . . ?
C13 Fe1 C22 117.3(2) . . ?
C12 Fe1 C22 106.2(2) . . ?
C13 Fe1 C21 152.8(2) . . ?
C12 Fe1 C21 119.7(2) . . ?
C22 Fe1 C21 40.5(2) . . ?
C13 Fe1 C23 105.7(2) . . ?
C12 Fe1 C23 124.2(2) . . ?
C22 Fe1 C23 40.2(2) . . ?
C21 Fe1 C23 67.7(2) . . ?
C13 Fe1 C24 125.3(2) . . ?
C12 Fe1 C24 161.9(2) . . ?
C22 Fe1 C24 67.9(2) . . ?
C21 Fe1 C24 67.7(2) . . ?
C23 Fe1 C24 40.5(2) . . ?
C13 Fe1 C20 163.6(2) . . ?
C12 Fe1 C20 155.5(2) . . ?
C22 Fe1 C20 68.1(2) . . ?
C21 Fe1 C20 40.5(2) . . ?
C23 Fe1 C20 67.7(2) . . ?
C24 Fe1 C20 40.1(2) . . ?
C13 Fe1 C11 68.63(19) . . ?
C12 Fe1 C11 41.08(18) . . ?
C22 Fe1 C11 126.6(2) . . ?
C21 Fe1 C11 109.5(2) . . ?
C23 Fe1 C11 162.8(2) . . ?
C24 Fe1 C11 155.8(2) . . ?
C20 Fe1 C11 122.0(2) . . ?
C13 Fe1 C14 40.90(19) . . ?
C12 Fe1 C14 68.51(19) . . ?
C22 Fe1 C14 152.31(19) . . ?
C21 Fe1 C14 165.7(2) . . ?
C23 Fe1 C14 118.89(19) . . ?
C24 Fe1 C14 108.2(2) . . ?
C20 Fe1 C14 127.7(2) . . ?
C11 Fe1 C14 68.18(18) . . ?
C13 Fe1 C10 68.48(18) . . ?
C12 Fe1 C10 68.58(18) . . ?
C22 Fe1 C10 165.09(19) . . ?
C21 Fe1 C10 128.81(19) . . ?
C23 Fe1 C10 154.27(19) . . ?
C24 Fe1 C10 121.25(19) . . ?
C20 Fe1 C10 110.52(19) . . ?
C11 Fe1 C10 40.48(17) . . ?
C14 Fe1 C10 40.37(16) . . ?
C33 Fe2 C44 123.4(2) . . ?
C33 Fe2 C43 105.2(2) . . ?
C44 Fe2 C43 40.7(2) . . ?
C33 Fe2 C42 118.5(2) . . ?
C44 Fe2 C42 68.2(3) . . ?
C43 Fe2 C42 40.2(2) . . ?
C33 Fe2 C40 162.3(2) . . ?
C44 Fe2 C40 40.8(2) . . ?
C43 Fe2 C40 67.9(2) . . ?
C42 Fe2 C40 67.6(2) . . ?
C33 Fe2 C32 40.9(2) . . ?
C44 Fe2 C32 160.1(2) . . ?
C43 Fe2 C32 122.8(2) . . ?
C42 Fe2 C32 106.2(3) . . ?
C40 Fe2 C32 156.6(3) . . ?
C33 Fe2 C34 40.57(19) . . ?
C44 Fe2 C34 107.9(2) . . ?
C43 Fe2 C34 119.80(19) . . ?
C42 Fe2 C34 153.9(2) . . ?
C40 Fe2 C34 127.4(2) . . ?
C32 Fe2 C34 68.3(2) . . ?
C33 Fe2 C31 68.3(2) . . ?
C44 Fe2 C31 158.0(2) . . ?
C43 Fe2 C31 160.6(2) . . ?
C42 Fe2 C31 125.4(2) . . ?
C40 Fe2 C31 123.5(2) . . ?
C32 Fe2 C31 40.5(2) . . ?
C34 Fe2 C31 67.9(2) . . ?
C33 Fe2 C41 154.4(2) . . ?
C44 Fe2 C41 68.5(3) . . ?
C43 Fe2 C41 68.1(2) . . ?
C42 Fe2 C41 40.5(2) . . ?
C40 Fe2 C41 40.1(3) . . ?
C32 Fe2 C41 120.5(3) . . ?
C34 Fe2 C41 164.3(2) . . ?
C31 Fe2 C41 109.4(3) . . ?
C33 Fe2 C30 68.44(18) . . ?
C44 Fe2 C30 122.3(2) . . ?
C43 Fe2 C30 156.04(19) . . ?
C42 Fe2 C30 163.3(2) . . ?
C40 Fe2 C30 110.85(19) . . ?
C32 Fe2 C30 68.31(19) . . ?
C34 Fe2 C30 40.48(17) . . ?
C31 Fe2 C30 40.42(17) . . ?
C41 Fe2 C30 127.5(2) . . ?
C19 O13 C112 109.8(3) . . ?
C111 O14 H14A 111(6) . . ?
C113 O15 H15A 111(5) . . ?
C39 O33 C312 110.9(3) . . ?
C311 O34 H34A 114(4) . . ?
C313 O35 H35A 106(4) . . ?
C17 N11 C16 126.8(3) . . ?
C17 N11 H11 116.6 . . ?
C16 N11 H11 116.6 . . ?
C18 N12 C17 120.8(3) . . ?
C18 N12 C19 121.3(3) . . ?
C17 N12 C19 117.8(3) . . ?
C37 N31 C36 127.2(4) . . ?
C37 N31 H31 116.4 . . ?
C36 N31 H31 116.4 . . ?
C37 N32 C38 121.3(3) . . ?
C37 N32 C39 116.0(3) . . ?
C38 N32 C39 121.8(3) . . ?
C14 C10 C11 107.2(4) . . ?
C14 C10 C15 127.6(4) . . ?
C11 C10 C15 125.1(4) . . ?
C14 C10 Fe1 68.7(2) . . ?
C11 C10 Fe1 68.6(2) . . ?
C15 C10 Fe1 129.7(3) . . ?
C10 C11 C12 108.3(4) . . ?
C10 C11 Fe1 71.0(2) . . ?
C12 C11 Fe1 69.0(2) . . ?
C10 C11 H11A 125.9 . . ?
C12 C11 H11A 125.9 . . ?
Fe1 C11 H11A 125.7 . . ?
C13 C12 C11 107.8(4) . . ?
C13 C12 Fe1 69.5(3) . . ?
C11 C12 Fe1 69.9(3) . . ?
C13 C12 H12 126.1 . . ?
C11 C12 H12 126.1 . . ?
Fe1 C12 H12 126.1 . . ?
C12 C13 C14 108.3(4) . . ?
C12 C13 Fe1 69.9(3) . . ?
C14 C13 Fe1 70.3(3) . . ?
C12 C13 H13 125.9 . . ?
C14 C13 H13 125.9 . . ?
Fe1 C13 H13 125.5 . . ?
C10 C14 C13 108.4(4) . . ?
C10 C14 Fe1 70.9(2) . . ?
C13 C14 Fe1 68.8(3) . . ?
C10 C14 H14 125.8 . . ?
C13 C14 H14 125.8 . . ?
Fe1 C14 H14 126.1 . . ?
C18 C15 C16 118.0(4) . . ?
C18 C15 C10 119.2(4) . . ?
C16 C15 C10 122.7(4) . . ?
O11 C16 N11 118.5(4) . . ?
O11 C16 C15 126.6(4) . . ?
N11 C16 C15 114.9(3) . . ?
O12 C17 N11 123.7(4) . . ?
O12 C17 N12 121.0(3) . . ?
N11 C17 N12 115.3(3) . . ?
C15 C18 N12 123.8(4) . . ?
C15 C18 H18 118.1 . . ?
N12 C18 H18 118.1 . . ?
O13 C19 N12 107.3(3) . . ?
O13 C19 C110 106.9(3) . . ?
N12 C19 C110 114.0(3) . . ?
O13 C19 H19 109.5 . . ?
N12 C19 H19 109.5 . . ?
C110 C19 H19 109.5 . . ?
C19 C110 C111 101.5(3) . . ?
C19 C110 H11B 111.5 . . ?
C111 C110 H11B 111.5 . . ?
C19 C110 H11C 111.5 . . ?
C111 C110 H11C 111.5 . . ?
H11B C110 H11C 109.3 . . ?
O14 C111 C112 108.9(4) . . ?
O14 C111 C110 109.4(4) . . ?
C112 C111 C110 102.4(3) . . ?
O14 C111 H111 111.9 . . ?
C112 C111 H111 111.9 . . ?
C110 C111 H111 111.9 . . ?
O13 C112 C113 111.1(4) . . ?
O13 C112 C111 105.2(3) . . ?
C113 C112 C111 116.6(4) . . ?
O13 C112 H112 107.9 . . ?
C113 C112 H112 107.9 . . ?
C111 C112 H112 107.9 . . ?
O15 C113 C112 111.1(4) . . ?
O15 C113 H11D 109.4 . . ?
C112 C113 H11D 109.4 . . ?
O15 C113 H11E 109.4 . . ?
C112 C113 H11E 109.4 . . ?
H11D C113 H11E 108.0 . . ?
C24 C20 C21 108.0(5) . . ?
C24 C20 Fe1 70.0(3) . . ?
C21 C20 Fe1 69.7(3) . . ?
C24 C20 H20 126.0 . . ?
C21 C20 H20 126.0 . . ?
Fe1 C20 H20 126.0 . . ?
C22 C21 C20 107.9(4) . . ?
C22 C21 Fe1 69.5(3) . . ?
C20 C21 Fe1 69.9(3) . . ?
C22 C21 H21 126.1 . . ?
C20 C21 H21 126.1 . . ?
Fe1 C21 H21 126.1 . . ?
C23 C22 C21 107.9(5) . . ?
C23 C22 Fe1 70.2(3) . . ?
C21 C22 Fe1 70.0(3) . . ?
C23 C22 H22 126.1 . . ?
C21 C22 H22 126.1 . . ?
Fe1 C22 H22 125.4 . . ?
C22 C23 C24 108.2(5) . . ?
C22 C23 Fe1 69.6(3) . . ?
C24 C23 Fe1 69.8(3) . . ?
C22 C23 H23 125.9 . . ?
C24 C23 H23 125.9 . . ?
Fe1 C23 H23 126.3 . . ?
C20 C24 C23 108.0(5) . . ?
C20 C24 Fe1 70.0(3) . . ?
C23 C24 Fe1 69.7(3) . . ?
C20 C24 H24 126.0 . . ?
C23 C24 H24 126.0 . . ?
Fe1 C24 H24 125.9 . . ?
C31 C30 C34 106.7(4) . . ?
C31 C30 C35 125.3(4) . . ?
C34 C30 C35 127.6(4) . . ?
C31 C30 Fe2 68.8(3) . . ?
C34 C30 Fe2 68.8(2) . . ?
C35 C30 Fe2 132.6(3) . . ?
C32 C31 C30 109.0(4) . . ?
C32 C31 Fe2 69.5(3) . . ?
C30 C31 Fe2 70.8(3) . . ?
C32 C31 H31A 125.5 . . ?
C30 C31 H31A 125.5 . . ?
Fe2 C31 H31A 125.8 . . ?
C31 C32 C33 107.5(4) . . ?
C31 C32 Fe2 70.1(3) . . ?
C33 C32 Fe2 68.8(3) . . ?
C31 C32 H32 126.3 . . ?
C33 C32 H32 126.3 . . ?
Fe2 C32 H32 126.4 . . ?
C34 C33 C32 108.2(4) . . ?
C34 C33 Fe2 70.6(3) . . ?
C32 C33 Fe2 70.2(4) . . ?
C34 C33 H33 125.9 . . ?
C32 C33 H33 125.9 . . ?
Fe2 C33 H33 124.8 . . ?
C33 C34 C30 108.6(4) . . ?
C33 C34 Fe2 68.8(3) . . ?
C30 C34 Fe2 70.8(3) . . ?
C33 C34 H34 125.7 . . ?
C30 C34 H34 125.7 . . ?
Fe2 C34 H34 126.3 . . ?
C38 C35 C36 117.5(4) . . ?
C38 C35 C30 120.4(4) . . ?
C36 C35 C30 121.8(4) . . ?
O31 C36 N31 118.6(4) . . ?
O31 C36 C35 125.7(4) . . ?
N31 C36 C35 115.7(4) . . ?
O32 C37 N31 123.0(4) . . ?
O32 C37 N32 122.1(3) . . ?
N31 C37 N32 114.9(4) . . ?
C35 C38 N32 123.3(4) . . ?
C35 C38 H38 118.4 . . ?
N32 C38 H38 118.4 . . ?
O33 C39 N32 107.9(3) . . ?
O33 C39 C310 106.8(3) . . ?
N32 C39 C310 113.9(3) . . ?
O33 C39 H39 109.4 . . ?
N32 C39 H39 109.4 . . ?
C310 C39 H39 109.4 . . ?
C39 C310 C311 104.0(3) . . ?
C39 C310 H31B 111.0 . . ?
C311 C310 H31B 111.0 . . ?
C39 C310 H31C 111.0 . . ?
C311 C310 H31C 111.0 . . ?
H31B C310 H31C 109.0 . . ?
O34 C311 C312 113.3(3) . . ?
O34 C311 C310 116.0(3) . . ?
C312 C311 C310 102.5(3) . . ?
O34 C311 H311 108.2 . . ?
C312 C311 H311 108.2 . . ?
C310 C311 H311 108.2 . . ?
O33 C312 C313 110.1(3) . . ?
O33 C312 C311 105.9(3) . . ?
C313 C312 C311 115.3(4) . . ?
O33 C312 H312 108.4 . . ?
C313 C312 H312 108.4 . . ?
C311 C312 H312 108.4 . . ?
O35 C313 C312 112.6(3) . . ?
O35 C313 H31D 109.1 . . ?
C312 C313 H31D 109.1 . . ?
O35 C313 H31E 109.1 . . ?
C312 C313 H31E 109.1 . . ?
H31D C313 H31E 107.8 . . ?
C41 C40 C44 109.0(5) . . ?
C41 C40 Fe2 70.4(4) . . ?
C44 C40 Fe2 69.4(3) . . ?
C41 C40 H40 125.5 . . ?
C44 C40 H40 125.5 . . ?
Fe2 C40 H40 126.3 . . ?
C40 C41 C42 107.1(5) . . ?
C40 C41 Fe2 69.5(3) . . ?
C42 C41 Fe2 69.2(3) . . ?
C40 C41 H41 126.4 . . ?
C42 C41 H41 126.4 . . ?
Fe2 C41 H41 126.5 . . ?
C43 C42 C41 108.7(6) . . ?
C43 C42 Fe2 69.8(3) . . ?
C41 C42 Fe2 70.3(3) . . ?
C43 C42 H42 125.7 . . ?
C41 C42 H42 125.7 . . ?
Fe2 C42 H42 125.7 . . ?
C42 C43 C44 108.3(5) . . ?
C42 C43 Fe2 69.9(3) . . ?
C44 C43 Fe2 69.6(3) . . ?
C42 C43 H43 125.8 . . ?
C44 C43 H43 125.8 . . ?
Fe2 C43 H43 126.2 . . ?
C43 C44 C40 106.8(5) . . ?
C43 C44 Fe2 69.7(3) . . ?
C40 C44 Fe2 69.8(3) . . ?
C43 C44 H44 126.6 . . ?
C40 C44 H44 126.6 . . ?
Fe2 C44 H44 125.5 . . ?
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 C13 2.027(5) . ?
Fe1 C12 2.032(5) . ?
Fe1 C22 2.033(5) . ?
Fe1 C21 2.039(5) . ?
Fe1 C23 2.041(4) . ?
Fe1 C24 2.041(5) . ?
Fe1 C20 2.042(5) . ?
Fe1 C11 2.044(4) . ?
Fe1 C14 2.047(4) . ?
Fe1 C10 2.076(4) . ?
Fe2 C33 2.027(5) . ?
Fe2 C44 2.039(6) . ?
Fe2 C43 2.040(5) . ?
Fe2 C42 2.041(5) . ?
Fe2 C40 2.044(6) . ?
Fe2 C32 2.046(6) . ?
Fe2 C34 2.052(5) . ?
Fe2 C31 2.053(5) . ?
Fe2 C41 2.057(6) . ?
Fe2 C30 2.078(4) . ?
O11 C16 1.234(5) . ?
O12 C17 1.233(5) . ?
O13 C19 1.420(4) . ?
O13 C112 1.451(4) . ?
O14 C111 1.435(5) . ?
O14 H14A 0.87(7) . ?
O15 C113 1.421(6) . ?
O15 H15A 0.85(7) . ?
O31 C36 1.242(5) . ?
O32 C37 1.227(5) . ?
O33 C39 1.412(5) . ?
O33 C312 1.438(5) . ?
O34 C311 1.417(5) . ?
O34 H34A 0.94(6) . ?
O35 C313 1.430(5) . ?
O35 H35A 0.84(7) . ?
N11 C17 1.365(5) . ?
N11 C16 1.386(5) . ?
N11 H11 0.8800 . ?
N12 C18 1.364(5) . ?
N12 C17 1.380(5) . ?
N12 C19 1.478(5) . ?
N31 C37 1.368(5) . ?
N31 C36 1.376(5) . ?
N31 H31 0.8800 . ?
N32 C37 1.373(5) . ?
N32 C38 1.375(5) . ?
N32 C39 1.500(4) . ?
C10 C14 1.423(6) . ?
C10 C11 1.425(6) . ?
C10 C15 1.479(6) . ?
C11 C12 1.430(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.410(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.424(7) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C18 1.349(6) . ?
C15 C16 1.442(6) . ?
C18 H18 0.9500 . ?
C19 C110 1.518(5) . ?
C19 H19 1.0000 . ?
C110 C111 1.525(5) . ?
C110 H11B 0.9900 . ?
C110 H11C 0.9900 . ?
C111 C112 1.518(6) . ?
C111 H111 1.0000 . ?
C112 C113 1.512(7) . ?
C112 H112 1.0000 . ?
C113 H11D 0.9900 . ?
C113 H11E 0.9900 . ?
C20 C24 1.398(8) . ?
C20 C21 1.411(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.410(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.400(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.411(8) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C30 C31 1.427(6) . ?
C30 C34 1.429(6) . ?
C30 C35 1.471(6) . ?
C31 C32 1.417(7) . ?
C31 H31A 0.9500 . ?
C32 C33 1.425(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.414(7) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C38 1.357(6) . ?
C35 C36 1.439(6) . ?
C38 H38 0.9500 . ?
C39 C310 1.518(6) . ?
C39 H39 1.0000 . ?
C310 C311 1.520(6) . ?
C310 H31B 0.9900 . ?
C310 H31C 0.9900 . ?
C311 C312 1.518(6) . ?
C311 H311 1.0000 . ?
C312 C313 1.517(6) . ?
C312 H312 1.0000 . ?
C313 H31D 0.9900 . ?
C313 H31E 0.9900 . ?
C40 C41 1.405(9) . ?
C40 C44 1.424(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.418(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.404(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.417(9) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
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
C13 Fe1 C10 C14 -37.8(3) . . . . ?
C12 Fe1 C10 C14 -81.6(3) . . . . ?
C22 Fe1 C10 C14 -153.6(7) . . . . ?
C21 Fe1 C10 C14 166.8(3) . . . . ?
C23 Fe1 C10 C14 43.7(6) . . . . ?
C24 Fe1 C10 C14 81.4(3) . . . . ?
C20 Fe1 C10 C14 124.7(3) . . . . ?
C11 Fe1 C10 C14 -119.6(4) . . . . ?
C13 Fe1 C10 C11 81.9(3) . . . . ?
C12 Fe1 C10 C11 38.0(3) . . . . ?
C22 Fe1 C10 C11 -34.0(9) . . . . ?
C21 Fe1 C10 C11 -73.6(3) . . . . ?
C23 Fe1 C10 C11 163.3(5) . . . . ?
C24 Fe1 C10 C11 -158.9(3) . . . . ?
C20 Fe1 C10 C11 -115.7(3) . . . . ?
C14 Fe1 C10 C11 119.6(4) . . . . ?
C13 Fe1 C10 C15 -159.6(4) . . . . ?
C12 Fe1 C10 C15 156.5(4) . . . . ?
C22 Fe1 C10 C15 84.5(9) . . . . ?
C21 Fe1 C10 C15 44.9(5) . . . . ?
C23 Fe1 C10 C15 -78.2(6) . . . . ?
C24 Fe1 C10 C15 -40.4(5) . . . . ?
C20 Fe1 C10 C15 2.8(4) . . . . ?
C11 Fe1 C10 C15 118.5(5) . . . . ?
C14 Fe1 C10 C15 -121.9(5) . . . . ?
C14 C10 C11 C12 -1.1(5) . . . . ?
C15 C10 C11 C12 176.6(4) . . . . ?
Fe1 C10 C11 C12 -59.1(3) . . . . ?
C14 C10 C11 Fe1 58.0(3) . . . . ?
C15 C10 C11 Fe1 -124.3(4) . . . . ?
C13 Fe1 C11 C10 -81.5(3) . . . . ?
C12 Fe1 C11 C10 -119.2(4) . . . . ?
C22 Fe1 C11 C10 169.7(3) . . . . ?
C21 Fe1 C11 C10 127.5(3) . . . . ?
C23 Fe1 C11 C10 -155.1(6) . . . . ?
C24 Fe1 C11 C10 48.7(6) . . . . ?
C20 Fe1 C11 C10 84.5(3) . . . . ?
C14 Fe1 C11 C10 -37.3(3) . . . . ?
C13 Fe1 C11 C12 37.7(3) . . . . ?
C22 Fe1 C11 C12 -71.1(4) . . . . ?
C21 Fe1 C11 C12 -113.3(3) . . . . ?
C23 Fe1 C11 C12 -35.9(8) . . . . ?
C24 Fe1 C11 C12 167.9(5) . . . . ?
C20 Fe1 C11 C12 -156.3(3) . . . . ?
C14 Fe1 C11 C12 81.9(3) . . . . ?
C10 Fe1 C11 C12 119.2(4) . . . . ?
C10 C11 C12 C13 1.0(5) . . . . ?
Fe1 C11 C12 C13 -59.4(3) . . . . ?
C10 C11 C12 Fe1 60.3(3) . . . . ?
C22 Fe1 C12 C13 -113.3(3) . . . . ?
C21 Fe1 C12 C13 -155.1(3) . . . . ?
C23 Fe1 C12 C13 -73.1(3) . . . . ?
C24 Fe1 C12 C13 -45.0(8) . . . . ?
C20 Fe1 C12 C13 174.2(4) . . . . ?
C11 Fe1 C12 C13 119.0(4) . . . . ?
C14 Fe1 C12 C13 38.0(3) . . . . ?
C10 Fe1 C12 C13 81.5(3) . . . . ?
C13 Fe1 C12 C11 -119.0(4) . . . . ?
C22 Fe1 C12 C11 127.7(3) . . . . ?
C21 Fe1 C12 C11 86.0(3) . . . . ?
C23 Fe1 C12 C11 167.9(3) . . . . ?
C24 Fe1 C12 C11 -164.0(6) . . . . ?
C20 Fe1 C12 C11 55.2(6) . . . . ?
C14 Fe1 C12 C11 -81.0(3) . . . . ?
C10 Fe1 C12 C11 -37.5(3) . . . . ?
C11 C12 C13 C14 -0.5(6) . . . . ?
Fe1 C12 C13 C14 -60.1(3) . . . . ?
C11 C12 C13 Fe1 59.6(3) . . . . ?
C22 Fe1 C13 C12 83.1(3) . . . . ?
C21 Fe1 C13 C12 53.2(5) . . . . ?
C23 Fe1 C13 C12 124.7(3) . . . . ?
C24 Fe1 C13 C12 164.4(3) . . . . ?
C20 Fe1 C13 C12 -171.5(6) . . . . ?
C11 Fe1 C13 C12 -38.1(3) . . . . ?
C14 Fe1 C13 C12 -119.0(4) . . . . ?
C10 Fe1 C13 C12 -81.8(3) . . . . ?
C12 Fe1 C13 C14 119.0(4) . . . . ?
C22 Fe1 C13 C14 -157.8(3) . . . . ?
C21 Fe1 C13 C14 172.2(4) . . . . ?
C23 Fe1 C13 C14 -116.2(3) . . . . ?
C24 Fe1 C13 C14 -76.5(3) . . . . ?
C20 Fe1 C13 C14 -52.4(8) . . . . ?
C11 Fe1 C13 C14 80.9(3) . . . . ?
C10 Fe1 C13 C14 37.3(3) . . . . ?
C11 C10 C14 C13 0.8(5) . . . . ?
C15 C10 C14 C13 -176.8(4) . . . . ?
Fe1 C10 C14 C13 58.8(3) . . . . ?
C11 C10 C14 Fe1 -57.9(3) . . . . ?
C15 C10 C14 Fe1 124.4(4) . . . . ?
C12 C13 C14 C10 -0.2(5) . . . . ?
Fe1 C13 C14 C10 -60.0(3) . . . . ?
C12 C13 C14 Fe1 59.8(3) . . . . ?
C13 Fe1 C14 C10 119.5(4) . . . . ?
C12 Fe1 C14 C10 81.8(3) . . . . ?
C22 Fe1 C14 C10 165.8(4) . . . . ?
C21 Fe1 C14 C10 -46.0(9) . . . . ?
C23 Fe1 C14 C10 -160.0(3) . . . . ?
C24 Fe1 C14 C10 -117.1(3) . . . . ?
C20 Fe1 C14 C10 -76.9(3) . . . . ?
C11 Fe1 C14 C10 37.4(3) . . . . ?
C12 Fe1 C14 C13 -37.7(3) . . . . ?
C22 Fe1 C14 C13 46.2(5) . . . . ?
C21 Fe1 C14 C13 -165.5(7) . . . . ?
C23 Fe1 C14 C13 80.5(3) . . . . ?
C24 Fe1 C14 C13 123.4(3) . . . . ?
C20 Fe1 C14 C13 163.5(3) . . . . ?
C11 Fe1 C14 C13 -82.1(3) . . . . ?
C10 Fe1 C14 C13 -119.5(4) . . . . ?
C14 C10 C15 C18 171.6(4) . . . . ?
C11 C10 C15 C18 -5.7(6) . . . . ?
Fe1 C10 C15 C18 -95.8(5) . . . . ?
C14 C10 C15 C16 -8.3(7) . . . . ?
C11 C10 C15 C16 174.4(4) . . . . ?
Fe1 C10 C15 C16 84.3(5) . . . . ?
C17 N11 C16 O11 -174.1(4) . . . . ?
C17 N11 C16 C15 6.4(6) . . . . ?
C18 C15 C16 O11 176.6(4) . . . . ?
C10 C15 C16 O11 -3.5(7) . . . . ?
C18 C15 C16 N11 -4.0(6) . . . . ?
C10 C15 C16 N11 175.9(4) . . . . ?
C16 N11 C17 O12 177.7(4) . . . . ?
C16 N11 C17 N12 -2.9(6) . . . . ?
C18 N12 C17 O12 176.3(4) . . . . ?
C19 N12 C17 O12 -8.8(5) . . . . ?
C18 N12 C17 N11 -3.2(5) . . . . ?
C19 N12 C17 N11 171.8(3) . . . . ?
C16 C15 C18 N12 -1.5(6) . . . . ?
C10 C15 C18 N12 178.6(4) . . . . ?
C17 N12 C18 C15 5.4(6) . . . . ?
C19 N12 C18 C15 -169.4(4) . . . . ?
C112 O13 C19 N12 -133.9(3) . . . . ?
C112 O13 C19 C110 -11.2(4) . . . . ?
C18 N12 C19 O13 27.2(5) . . . . ?
C17 N12 C19 O13 -147.7(3) . . . . ?
C18 N12 C19 C110 -91.0(4) . . . . ?
C17 N12 C19 C110 94.1(4) . . . . ?
O13 C19 C110 C111 30.2(4) . . . . ?
N12 C19 C110 C111 148.7(3) . . . . ?
C19 C110 C111 O14 78.6(4) . . . . ?
C19 C110 C111 C112 -36.8(4) . . . . ?
C19 O13 C112 C113 114.1(4) . . . . ?
C19 O13 C112 C111 -12.9(4) . . . . ?
O14 C111 C112 O13 -84.5(4) . . . . ?
C110 C111 C112 O13 31.3(4) . . . . ?
O14 C111 C112 C113 152.0(3) . . . . ?
C110 C111 C112 C113 -92.3(4) . . . . ?
O13 C112 C113 O15 -65.1(5) . . . . ?
C111 C112 C113 O15 55.4(5) . . . . ?
C13 Fe1 C20 C24 -31.2(8) . . . . ?
C12 Fe1 C20 C24 162.3(4) . . . . ?
C22 Fe1 C20 C24 81.4(3) . . . . ?
C21 Fe1 C20 C24 119.1(4) . . . . ?
C23 Fe1 C20 C24 37.8(3) . . . . ?
C11 Fe1 C20 C24 -158.2(3) . . . . ?
C14 Fe1 C20 C24 -72.2(4) . . . . ?
C10 Fe1 C20 C24 -114.6(3) . . . . ?
C13 Fe1 C20 C21 -150.3(6) . . . . ?
C12 Fe1 C20 C21 43.2(6) . . . . ?
C22 Fe1 C20 C21 -37.7(3) . . . . ?
C23 Fe1 C20 C21 -81.3(3) . . . . ?
C24 Fe1 C20 C21 -119.1(4) . . . . ?
C11 Fe1 C20 C21 82.7(3) . . . . ?
C14 Fe1 C20 C21 168.7(3) . . . . ?
C10 Fe1 C20 C21 126.3(3) . . . . ?
C24 C20 C21 C22 -0.3(6) . . . . ?
Fe1 C20 C21 C22 59.4(4) . . . . ?
C24 C20 C21 Fe1 -59.7(4) . . . . ?
C13 Fe1 C21 C22 43.1(5) . . . . ?
C12 Fe1 C21 C22 80.0(3) . . . . ?
C23 Fe1 C21 C22 -37.8(3) . . . . ?
C24 Fe1 C21 C22 -81.7(3) . . . . ?
C20 Fe1 C21 C22 -119.1(4) . . . . ?
C11 Fe1 C21 C22 124.0(3) . . . . ?
C14 Fe1 C21 C22 -157.9(7) . . . . ?
C10 Fe1 C21 C22 165.4(3) . . . . ?
C13 Fe1 C21 C20 162.2(4) . . . . ?
C12 Fe1 C21 C20 -160.9(3) . . . . ?
C22 Fe1 C21 C20 119.1(4) . . . . ?
C23 Fe1 C21 C20 81.3(3) . . . . ?
C24 Fe1 C21 C20 37.4(3) . . . . ?
C11 Fe1 C21 C20 -116.9(3) . . . . ?
C14 Fe1 C21 C20 -38.8(9) . . . . ?
C10 Fe1 C21 C20 -75.5(3) . . . . ?
C20 C21 C22 C23 0.6(6) . . . . ?
Fe1 C21 C22 C23 60.2(4) . . . . ?
C20 C21 C22 Fe1 -59.6(4) . . . . ?
C13 Fe1 C22 C23 82.0(4) . . . . ?
C12 Fe1 C22 C23 124.3(4) . . . . ?
C21 Fe1 C22 C23 -118.6(5) . . . . ?
C24 Fe1 C22 C23 -37.6(4) . . . . ?
C20 Fe1 C22 C23 -80.9(4) . . . . ?
C11 Fe1 C22 C23 164.7(4) . . . . ?
C14 Fe1 C22 C23 49.8(6) . . . . ?
C10 Fe1 C22 C23 -168.4(7) . . . . ?
C13 Fe1 C22 C21 -159.4(3) . . . . ?
C12 Fe1 C22 C21 -117.1(3) . . . . ?
C23 Fe1 C22 C21 118.6(5) . . . . ?
C24 Fe1 C22 C21 81.0(3) . . . . ?
C20 Fe1 C22 C21 37.7(3) . . . . ?
C11 Fe1 C22 C21 -76.7(4) . . . . ?
C14 Fe1 C22 C21 168.4(4) . . . . ?
C10 Fe1 C22 C21 -49.8(9) . . . . ?
C21 C22 C23 C24 -0.7(6) . . . . ?
Fe1 C22 C23 C24 59.3(3) . . . . ?
C21 C22 C23 Fe1 -60.1(4) . . . . ?
C13 Fe1 C23 C22 -114.0(3) . . . . ?
C12 Fe1 C23 C22 -73.6(4) . . . . ?
C21 Fe1 C23 C22 38.1(3) . . . . ?
C24 Fe1 C23 C22 119.4(5) . . . . ?
C20 Fe1 C23 C22 82.0(4) . . . . ?
C11 Fe1 C23 C22 -45.8(9) . . . . ?
C14 Fe1 C23 C22 -156.1(3) . . . . ?
C10 Fe1 C23 C22 173.2(4) . . . . ?
C13 Fe1 C23 C24 126.6(3) . . . . ?
C12 Fe1 C23 C24 167.0(3) . . . . ?
C22 Fe1 C23 C24 -119.4(5) . . . . ?
C21 Fe1 C23 C24 -81.4(3) . . . . ?
C20 Fe1 C23 C24 -37.5(3) . . . . ?
C11 Fe1 C23 C24 -165.2(7) . . . . ?
C14 Fe1 C23 C24 84.5(3) . . . . ?
C10 Fe1 C23 C24 53.7(6) . . . . ?
C21 C20 C24 C23 -0.1(6) . . . . ?
Fe1 C20 C24 C23 -59.6(3) . . . . ?
C21 C20 C24 Fe1 59.5(4) . . . . ?
C22 C23 C24 C20 0.5(6) . . . . ?
Fe1 C23 C24 C20 59.8(4) . . . . ?
C22 C23 C24 Fe1 -59.2(3) . . . . ?
C13 Fe1 C24 C20 169.6(3) . . . . ?
C12 Fe1 C24 C20 -156.0(6) . . . . ?
C22 Fe1 C24 C20 -81.7(3) . . . . ?
C21 Fe1 C24 C20 -37.8(3) . . . . ?
C23 Fe1 C24 C20 -119.0(4) . . . . ?
C11 Fe1 C24 C20 50.4(6) . . . . ?
C14 Fe1 C24 C20 127.6(3) . . . . ?
C10 Fe1 C24 C20 85.1(3) . . . . ?
C13 Fe1 C24 C23 -71.3(4) . . . . ?
C12 Fe1 C24 C23 -37.0(8) . . . . ?
C22 Fe1 C24 C23 37.3(3) . . . . ?
C21 Fe1 C24 C23 81.2(3) . . . . ?
C20 Fe1 C24 C23 119.0(4) . . . . ?
C11 Fe1 C24 C23 169.4(4) . . . . ?
C14 Fe1 C24 C23 -113.4(3) . . . . ?
C10 Fe1 C24 C23 -155.8(3) . . . . ?
C33 Fe2 C30 C31 -81.5(3) . . . . ?
C44 Fe2 C30 C31 161.7(3) . . . . ?
C43 Fe2 C30 C31 -160.1(6) . . . . ?
C42 Fe2 C30 C31 36.3(9) . . . . ?
C40 Fe2 C30 C31 117.6(4) . . . . ?
C32 Fe2 C30 C31 -37.3(3) . . . . ?
C34 Fe2 C30 C31 -118.8(4) . . . . ?
C41 Fe2 C30 C31 75.3(4) . . . . ?
C33 Fe2 C30 C34 37.3(3) . . . . ?
C44 Fe2 C30 C34 -79.5(3) . . . . ?
C43 Fe2 C30 C34 -41.3(6) . . . . ?
C42 Fe2 C30 C34 155.1(8) . . . . ?
C40 Fe2 C30 C34 -123.6(3) . . . . ?
C32 Fe2 C30 C34 81.5(3) . . . . ?
C31 Fe2 C30 C34 118.8(4) . . . . ?
C41 Fe2 C30 C34 -165.9(3) . . . . ?
C33 Fe2 C30 C35 159.4(5) . . . . ?
C44 Fe2 C30 C35 42.6(5) . . . . ?
C43 Fe2 C30 C35 80.8(7) . . . . ?
C42 Fe2 C30 C35 -82.8(9) . . . . ?
C40 Fe2 C30 C35 -1.6(5) . . . . ?
C32 Fe2 C30 C35 -156.4(5) . . . . ?
C34 Fe2 C30 C35 122.1(5) . . . . ?
C31 Fe2 C30 C35 -119.1(6) . . . . ?
C41 Fe2 C30 C35 -43.8(5) . . . . ?
C34 C30 C31 C32 0.6(6) . . . . ?
C35 C30 C31 C32 -172.9(5) . . . . ?
Fe2 C30 C31 C32 59.2(4) . . . . ?
C34 C30 C31 Fe2 -58.5(3) . . . . ?
C35 C30 C31 Fe2 128.0(5) . . . . ?
C33 Fe2 C31 C32 -38.1(4) . . . . ?
C44 Fe2 C31 C32 -165.0(6) . . . . ?
C43 Fe2 C31 C32 35.5(9) . . . . ?
C42 Fe2 C31 C32 72.2(4) . . . . ?
C40 Fe2 C31 C32 156.9(4) . . . . ?
C34 Fe2 C31 C32 -82.0(4) . . . . ?
C41 Fe2 C31 C32 114.6(4) . . . . ?
C30 Fe2 C31 C32 -119.9(5) . . . . ?
C33 Fe2 C31 C30 81.8(3) . . . . ?
C44 Fe2 C31 C30 -45.1(8) . . . . ?
C43 Fe2 C31 C30 155.4(6) . . . . ?
C42 Fe2 C31 C30 -168.0(3) . . . . ?
C40 Fe2 C31 C30 -83.2(4) . . . . ?
C32 Fe2 C31 C30 119.9(5) . . . . ?
C34 Fe2 C31 C30 37.9(3) . . . . ?
C41 Fe2 C31 C30 -125.6(3) . . . . ?
C30 C31 C32 C33 -1.1(7) . . . . ?
Fe2 C31 C32 C33 58.9(4) . . . . ?
C30 C31 C32 Fe2 -59.9(4) . . . . ?
C33 Fe2 C32 C31 118.9(5) . . . . ?
C44 Fe2 C32 C31 163.5(6) . . . . ?
C43 Fe2 C32 C31 -166.7(3) . . . . ?
C42 Fe2 C32 C31 -126.1(3) . . . . ?
C40 Fe2 C32 C31 -55.4(7) . . . . ?
C34 Fe2 C32 C31 80.9(3) . . . . ?
C41 Fe2 C32 C31 -84.5(4) . . . . ?
C30 Fe2 C32 C31 37.2(3) . . . . ?
C44 Fe2 C32 C33 44.6(8) . . . . ?
C43 Fe2 C32 C33 74.4(4) . . . . ?
C42 Fe2 C32 C33 115.0(3) . . . . ?
C40 Fe2 C32 C33 -174.3(5) . . . . ?
C34 Fe2 C32 C33 -37.9(3) . . . . ?
C31 Fe2 C32 C33 -118.9(5) . . . . ?
C41 Fe2 C32 C33 156.6(3) . . . . ?
C30 Fe2 C32 C33 -81.7(3) . . . . ?
C31 C32 C33 C34 1.1(7) . . . . ?
Fe2 C32 C33 C34 60.7(4) . . . . ?
C31 C32 C33 Fe2 -59.6(5) . . . . ?
C44 Fe2 C33 C34 78.1(3) . . . . ?
C43 Fe2 C33 C34 118.4(3) . . . . ?
C42 Fe2 C33 C34 159.6(3) . . . . ?
C40 Fe2 C33 C34 54.0(7) . . . . ?
C32 Fe2 C33 C34 -118.6(4) . . . . ?
C31 Fe2 C33 C34 -80.9(3) . . . . ?
C41 Fe2 C33 C34 -170.9(5) . . . . ?
C30 Fe2 C33 C34 -37.3(3) . . . . ?
C44 Fe2 C33 C32 -163.3(3) . . . . ?
C43 Fe2 C33 C32 -123.0(3) . . . . ?
C42 Fe2 C33 C32 -81.9(4) . . . . ?
C40 Fe2 C33 C32 172.5(6) . . . . ?
C34 Fe2 C33 C32 118.6(4) . . . . ?
C31 Fe2 C33 C32 37.7(3) . . . . ?
C41 Fe2 C33 C32 -52.3(6) . . . . ?
C30 Fe2 C33 C32 81.3(3) . . . . ?
C32 C33 C34 C30 -0.7(6) . . . . ?
Fe2 C33 C34 C30 59.8(3) . . . . ?
C32 C33 C34 Fe2 -60.5(4) . . . . ?
C31 C30 C34 C33 0.0(6) . . . . ?
C35 C30 C34 C33 173.4(4) . . . . ?
Fe2 C30 C34 C33 -58.5(3) . . . . ?
C31 C30 C34 Fe2 58.6(4) . . . . ?
C35 C30 C34 Fe2 -128.1(5) . . . . ?
C44 Fe2 C34 C33 -120.9(3) . . . . ?
C43 Fe2 C34 C33 -78.1(4) . . . . ?
C42 Fe2 C34 C33 -44.2(6) . . . . ?
C40 Fe2 C34 C33 -161.9(3) . . . . ?
C32 Fe2 C34 C33 38.3(3) . . . . ?
C31 Fe2 C34 C33 82.0(3) . . . . ?
C41 Fe2 C34 C33 165.3(8) . . . . ?
C30 Fe2 C34 C33 119.9(4) . . . . ?
C33 Fe2 C34 C30 -119.9(4) . . . . ?
C44 Fe2 C34 C30 119.2(3) . . . . ?
C43 Fe2 C34 C30 162.0(3) . . . . ?
C42 Fe2 C34 C30 -164.0(5) . . . . ?
C40 Fe2 C34 C30 78.2(3) . . . . ?
C32 Fe2 C34 C30 -81.6(3) . . . . ?
C31 Fe2 C34 C30 -37.8(3) . . . . ?
C41 Fe2 C34 C30 45.5(10) . . . . ?
C31 C30 C35 C38 18.6(7) . . . . ?
C34 C30 C35 C38 -153.5(4) . . . . ?
Fe2 C30 C35 C38 111.5(4) . . . . ?
C31 C30 C35 C36 -167.7(5) . . . . ?
C34 C30 C35 C36 20.1(7) . . . . ?
Fe2 C30 C35 C36 -74.8(6) . . . . ?
C37 N31 C36 O31 -177.8(4) . . . . ?
C37 N31 C36 C35 1.9(7) . . . . ?
C38 C35 C36 O31 175.0(5) . . . . ?
C30 C35 C36 O31 1.2(7) . . . . ?
C38 C35 C36 N31 -4.6(6) . . . . ?
C30 C35 C36 N31 -178.5(4) . . . . ?
C36 N31 C37 O32 -179.2(4) . . . . ?
C36 N31 C37 N32 1.1(6) . . . . ?
C38 N32 C37 O32 178.9(4) . . . . ?
C39 N32 C37 O32 -11.8(6) . . . . ?
C38 N32 C37 N31 -1.4(6) . . . . ?
C39 N32 C37 N31 167.9(3) . . . . ?
C36 C35 C38 N32 4.6(7) . . . . ?
C30 C35 C38 N32 178.5(4) . . . . ?
C37 N32 C38 C35 -1.5(6) . . . . ?
C39 N32 C38 C35 -170.2(4) . . . . ?
C312 O33 C39 N32 -118.9(3) . . . . ?
C312 O33 C39 C310 3.9(4) . . . . ?
C37 N32 C39 O33 -161.5(3) . . . . ?
C38 N32 C39 O33 7.8(5) . . . . ?
C37 N32 C39 C310 80.2(4) . . . . ?
C38 N32 C39 C310 -110.6(4) . . . . ?
O33 C39 C310 C311 -22.1(4) . . . . ?
N32 C39 C310 C311 96.9(4) . . . . ?
C39 C310 C311 O34 154.5(3) . . . . ?
C39 C310 C311 C312 30.6(4) . . . . ?
C39 O33 C312 C313 141.3(3) . . . . ?
C39 O33 C312 C311 16.0(4) . . . . ?
O34 C311 C312 O33 -154.6(3) . . . . ?
C310 C311 C312 O33 -28.9(4) . . . . ?
O34 C311 C312 C313 83.4(4) . . . . ?
C310 C311 C312 C313 -150.9(3) . . . . ?
O33 C312 C313 O35 -60.2(5) . . . . ?
C311 C312 C313 O35 59.5(5) . . . . ?
C33 Fe2 C40 C41 151.7(6) . . . . ?
C44 Fe2 C40 C41 120.2(5) . . . . ?
C43 Fe2 C40 C41 81.7(4) . . . . ?
C42 Fe2 C40 C41 38.1(3) . . . . ?
C32 Fe2 C40 C41 -40.7(7) . . . . ?
C34 Fe2 C40 C41 -166.9(3) . . . . ?
C31 Fe2 C40 C41 -80.5(4) . . . . ?
C30 Fe2 C40 C41 -124.0(3) . . . . ?
C33 Fe2 C40 C44 31.5(8) . . . . ?
C43 Fe2 C40 C44 -38.5(3) . . . . ?
C42 Fe2 C40 C44 -82.1(4) . . . . ?
C32 Fe2 C40 C44 -160.9(5) . . . . ?
C34 Fe2 C40 C44 72.9(4) . . . . ?
C31 Fe2 C40 C44 159.3(3) . . . . ?
C41 Fe2 C40 C44 -120.2(5) . . . . ?
C30 Fe2 C40 C44 115.8(3) . . . . ?
C44 C40 C41 C42 -0.3(7) . . . . ?
Fe2 C40 C41 C42 -59.2(5) . . . . ?
C44 C40 C41 Fe2 58.8(4) . . . . ?
C33 Fe2 C41 C40 -160.5(5) . . . . ?
C44 Fe2 C41 C40 -37.4(3) . . . . ?
C43 Fe2 C41 C40 -81.3(4) . . . . ?
C42 Fe2 C41 C40 -118.6(5) . . . . ?
C32 Fe2 C41 C40 162.5(3) . . . . ?
C34 Fe2 C41 C40 41.9(10) . . . . ?
C31 Fe2 C41 C40 119.2(3) . . . . ?
C30 Fe2 C41 C40 77.6(4) . . . . ?
C33 Fe2 C41 C42 -41.9(7) . . . . ?
C44 Fe2 C41 C42 81.2(4) . . . . ?
C43 Fe2 C41 C42 37.3(4) . . . . ?
C40 Fe2 C41 C42 118.6(5) . . . . ?
C32 Fe2 C41 C42 -78.9(4) . . . . ?
C34 Fe2 C41 C42 160.5(8) . . . . ?
C31 Fe2 C41 C42 -122.1(4) . . . . ?
C30 Fe2 C41 C42 -163.8(3) . . . . ?
C40 C41 C42 C43 -0.2(7) . . . . ?
Fe2 C41 C42 C43 -59.5(4) . . . . ?
C40 C41 C42 Fe2 59.4(4) . . . . ?
C33 Fe2 C42 C43 -79.6(4) . . . . ?
C44 Fe2 C42 C43 37.6(4) . . . . ?
C40 Fe2 C42 C43 81.9(4) . . . . ?
C32 Fe2 C42 C43 -122.1(4) . . . . ?
C34 Fe2 C42 C43 -48.6(7) . . . . ?
C31 Fe2 C42 C43 -162.1(4) . . . . ?
C41 Fe2 C42 C43 119.6(6) . . . . ?
C30 Fe2 C42 C43 169.8(7) . . . . ?
C33 Fe2 C42 C41 160.8(4) . . . . ?
C44 Fe2 C42 C41 -81.9(4) . . . . ?
C43 Fe2 C42 C41 -119.6(6) . . . . ?
C40 Fe2 C42 C41 -37.7(4) . . . . ?
C32 Fe2 C42 C41 118.3(4) . . . . ?
C34 Fe2 C42 C41 -168.2(5) . . . . ?
C31 Fe2 C42 C41 78.3(5) . . . . ?
C30 Fe2 C42 C41 50.2(10) . . . . ?
C41 C42 C43 C44 0.6(7) . . . . ?
Fe2 C42 C43 C44 -59.2(4) . . . . ?
C41 C42 C43 Fe2 59.8(4) . . . . ?
C33 Fe2 C43 C42 116.4(4) . . . . ?
C44 Fe2 C43 C42 -119.5(5) . . . . ?
C40 Fe2 C43 C42 -80.9(4) . . . . ?
C32 Fe2 C43 C42 75.5(5) . . . . ?
C34 Fe2 C43 C42 157.6(4) . . . . ?
C31 Fe2 C43 C42 48.9(9) . . . . ?
C41 Fe2 C43 C42 -37.5(4) . . . . ?
C30 Fe2 C43 C42 -172.8(5) . . . . ?
C33 Fe2 C43 C44 -124.1(3) . . . . ?
C42 Fe2 C43 C44 119.5(5) . . . . ?
C40 Fe2 C43 C44 38.6(3) . . . . ?
C32 Fe2 C43 C44 -164.9(3) . . . . ?
C34 Fe2 C43 C44 -82.9(4) . . . . ?
C31 Fe2 C43 C44 168.4(7) . . . . ?
C41 Fe2 C43 C44 82.0(4) . . . . ?
C30 Fe2 C43 C44 -53.3(7) . . . . ?
C42 C43 C44 C40 -0.8(6) . . . . ?
Fe2 C43 C44 C40 -60.2(4) . . . . ?
C42 C43 C44 Fe2 59.4(4) . . . . ?
C41 C40 C44 C43 0.7(7) . . . . ?
Fe2 C40 C44 C43 60.2(4) . . . . ?
C41 C40 C44 Fe2 -59.5(5) . . . . ?
C33 Fe2 C44 C43 73.3(4) . . . . ?
C42 Fe2 C44 C43 -37.3(3) . . . . ?
C40 Fe2 C44 C43 -117.7(5) . . . . ?
C32 Fe2 C44 C43 39.8(8) . . . . ?
C34 Fe2 C44 C43 115.2(3) . . . . ?
C31 Fe2 C44 C43 -169.7(5) . . . . ?
C41 Fe2 C44 C43 -81.0(3) . . . . ?
C30 Fe2 C44 C43 157.3(3) . . . . ?
C33 Fe2 C44 C40 -169.0(3) . . . . ?
C43 Fe2 C44 C40 117.7(5) . . . . ?
C42 Fe2 C44 C40 80.5(3) . . . . ?
C32 Fe2 C44 C40 157.5(6) . . . . ?
C34 Fe2 C44 C40 -127.0(3) . . . . ?
C31 Fe2 C44 C40 -52.0(7) . . . . ?
C41 Fe2 C44 C40 36.7(3) . . . . ?
C30 Fe2 C44 C40 -84.9(4) . . . . ?
