Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2006

data_global

_journal_coden_Cambridge         222

_publ_contact_author_name        'Heinz-Bernard Kraatz'
_publ_contact_author_address     
; Department of Chemistry
University of Saskatchewan
Saskatoon, Saskatchewan S7N 5C9
Canada
;
_publ_contact_author_email       kraatz@skyway.usask.ca
_publ_contact_author_fax         '001 306 966 4730'
_publ_contact_author_phone       '001 306 966 4660'
_publ_contact_letter             
; To: Cambridge Crystallographic Data Centre
Please accept the following CIF file which is being submitted
in support of an upcoming communication to be published in
Dalton Transactions.
Please forward any questions concerning
this CIF to Dr. Gabriele Schatte
(gabriele.schatte@usask.ca).
;
_publ_requested_journal          'Dalton Transaction'

# TITLE AND AUTHOR LIST

_publ_section_title              
;
Ferrocene-Modified Pyrimidine Nucleosides: Synthesis, Structure and
Electrochemistry
;
loop_
_publ_author_name
_publ_author_address

'Kraatz, Heinz-Bernard'
; Department of Chemistry
University of Saskatchewan
Saskatoon, Saskatchewan S7N 5C9
Canada
;
'Schatte, Gabriele'
; Saskatchewan Structural Sciences Centre
University of Saskatchewan
Saskatoon, Saskatchewan S7N 5C9
Canada
;
'Haifeng Song.'
; Department of Chemistry
University of Saskatchewan
Saskatoon, Saskatchewan S7N 5C9
Canada
;
'Xiaohong Li.'
;
?
;
'Yi-Tao Long.'
;
?
;

_publ_section_acknowledgements   
; NSERC, CFI
;

data_bkhs0501
_database_code_depnum_ccdc_archive 'CCDC 610161'

# SUBMISSION DETAILS

_audit_creation_method           'manual editing of SHELXL template'
# CHEMICAL DATA

_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H20 Fe N2 O5'
_chemical_formula_sum            'C19 H20 Fe N2 O5'
_chemical_formula_weight         412.22

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.4000(4)
_cell_length_b                   6.4990(2)
_cell_length_c                   20.3140(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.447(2)
_cell_angle_gamma                90.00
_cell_volume                     1720.58(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4256
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      27.88

_exptl_crystal_description       'rectangular plate'
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8041
_exptl_absorpt_correction_T_max  0.9306
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Nonius FR590D, fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'KappaCCD (BruKer AXS-Nonius, FR540C)'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        'no decay'
_diffrn_reflns_number            6803
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         26.37
_reflns_number_total             6803
_reflns_number_gt                5909
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT, Bruker AXS/Nonius'
_computing_cell_refinement       'HKL DENZO and SCALEPACK, Bruker AXS/Nonius'
_computing_data_reduction        'HKL DENZO and SCALEPACK, Bruker AXS/Nonius'
_computing_structure_solution    
; SIR-97 (A. Altomare, G. Cascarano, C. Giacovazzo et al., 1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)'

# REFINEMENT DATA

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is

not relevant to the choice of reflections for refinement. R-factors based

on F^2^ are statistically about twice as large as those based on F, and R-

factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0116P)^2^+3.0397P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_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)
_chemical_absolute_configuration .
_refine_ls_number_reflns         6803
_refine_ls_number_parameters     503
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1022
_refine_ls_wR_factor_gt          0.0927
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0215(3) 0.0220(3) 0.0187(3) 0.0013(3) 0.0038(2) 0.0038(3)
Fe2 0.0265(3) 0.0385(4) 0.0252(3) 0.0116(3) 0.0083(3) 0.0137(3)
O11 0.0375(18) 0.0275(18) 0.0165(15) 0.0015(12) 0.0104(13) 0.0039(14)
O12 0.0336(17) 0.0228(16) 0.0189(14) 0.0033(12) 0.0088(12) 0.0117(13)
O13 0.0166(13) 0.033(2) 0.0214(14) -0.0027(12) 0.0078(11) 0.0010(12)
O14 0.077(3) 0.0227(18) 0.0181(16) 0.0016(14) 0.0132(17) -0.0020(17)
O15 0.062(2) 0.0226(19) 0.042(2) -0.0063(15) 0.0269(18) -0.0086(16)
O31 0.064(2) 0.043(2) 0.0151(15) 0.0023(15) 0.0128(15) 0.0203(18)
O32 0.0302(17) 0.0266(17) 0.0188(14) 0.0012(13) 0.0061(12) 0.0115(13)
O33 0.0195(15) 0.0221(15) 0.0173(13) -0.0037(11) 0.0079(11) -0.0036(12)
O34 0.0292(17) 0.0267(17) 0.0301(17) 0.0039(14) 0.0123(14) -0.0026(13)
O35 0.0302(19) 0.035(2) 0.0348(18) 0.0090(14) 0.0111(15) 0.0072(15)
N11 0.0241(17) 0.023(2) 0.0163(15) 0.0010(13) 0.0099(13) 0.0034(14)
N12 0.0211(17) 0.0204(19) 0.0135(15) 0.0006(14) 0.0079(12) 0.0044(16)
N31 0.0338(19) 0.025(2) 0.0133(15) -0.0010(14) 0.0081(14) 0.0116(15)
N32 0.0219(17) 0.023(2) 0.0122(15) 0.0019(14) 0.0059(13) 0.0069(14)
C10 0.025(2) 0.021(3) 0.0190(19) -0.0029(16) 0.0012(16) 0.0007(17)
C11 0.034(3) 0.031(3) 0.0134(19) -0.0017(18) -0.0016(17) 0.011(2)
C12 0.037(3) 0.023(3) 0.031(2) -0.001(2) 0.001(2) 0.009(2)
C13 0.030(3) 0.022(2) 0.034(3) 0.007(2) 0.002(2) -0.0003(19)
C14 0.023(2) 0.023(2) 0.025(2) 0.0053(17) 0.0013(17) -0.0003(17)
C15 0.021(2) 0.017(2) 0.0182(19) -0.0008(16) 0.0026(16) 0.0024(16)
C16 0.021(2) 0.019(2) 0.021(2) -0.0018(16) 0.0045(17) 0.0011(16)
C17 0.020(2) 0.021(2) 0.0158(18) 0.0008(16) 0.0050(15) 0.0039(16)
C18 0.024(2) 0.019(2) 0.019(2) -0.0003(16) 0.0020(16) 0.0045(17)
C19 0.0197(19) 0.022(2) 0.0157(18) 0.0000(17) 0.0047(15) 0.0027(17)
C110 0.022(2) 0.030(3) 0.0162(18) 0.0022(16) 0.0006(15) 0.0012(17)
C111 0.047(3) 0.024(3) 0.0103(18) 0.0008(16) 0.0043(17) 0.000(2)
C112 0.037(2) 0.027(3) 0.021(2) -0.0034(19) 0.0189(18) -0.001(2)
C113 0.045(3) 0.032(3) 0.032(3) -0.001(2) 0.022(2) 0.007(2)
C20 0.028(3) 0.029(3) 0.055(3) -0.001(3) -0.002(2) 0.004(2)
C21 0.032(3) 0.040(3) 0.035(3) 0.005(2) 0.015(2) -0.004(2)
C22 0.028(3) 0.034(3) 0.053(3) 0.003(2) 0.010(2) 0.006(2)
C23 0.024(2) 0.064(4) 0.028(2) 0.015(3) -0.0080(19) -0.008(3)
C24 0.026(3) 0.055(4) 0.036(3) -0.017(2) 0.006(2) -0.002(2)
C30 0.033(2) 0.025(3) 0.0187(19) 0.0010(17) 0.0046(16) 0.0119(18)
C31 0.061(4) 0.048(4) 0.028(3) 0.008(2) 0.016(2) 0.037(3)
C32 0.082(4) 0.043(4) 0.028(3) 0.000(2) 0.014(3) 0.039(3)
C33 0.052(3) 0.025(3) 0.027(2) 0.001(2) 0.001(2) 0.011(2)
C34 0.027(2) 0.024(2) 0.021(2) -0.0019(17) -0.0022(17) 0.0024(18)
C35 0.024(2) 0.022(2) 0.0158(19) -0.0027(16) 0.0007(16) 0.0094(17)
C36 0.027(2) 0.026(3) 0.018(2) -0.0014(17) -0.0001(17) 0.0064(18)
C37 0.0195(18) 0.022(2) 0.0166(17) 0.0001(18) 0.0040(14) 0.0014(19)
C38 0.018(2) 0.022(2) 0.020(2) 0.0003(17) 0.0041(16) 0.0071(16)
C39 0.0203(19) 0.024(2) 0.0109(17) 0.0004(17) 0.0014(14) 0.0063(18)
C310 0.034(3) 0.021(2) 0.018(2) 0.0007(17) 0.0065(18) 0.0040(19)
C311 0.025(2) 0.022(2) 0.0155(17) 0.0024(16) 0.0065(15) -0.0011(18)
C312 0.024(2) 0.018(2) 0.0182(19) -0.0005(16) 0.0101(17) 0.0011(17)
C313 0.036(3) 0.020(2) 0.031(2) 0.0006(19) 0.017(2) 0.0020(19)
C40 0.025(3) 0.044(4) 0.071(4) 0.021(3) -0.003(3) 0.002(2)
C41 0.031(3) 0.085(5) 0.077(4) 0.053(4) 0.023(3) 0.015(3)
C42 0.016(2) 0.061(4) 0.078(4) 0.035(4) 0.009(3) 0.017(3)
C43 0.025(3) 0.062(4) 0.041(3) 0.024(3) -0.004(2) 0.000(3)
C44 0.034(3) 0.061(4) 0.042(3) 0.003(3) 0.001(2) -0.011(3)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate
(isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

# MOLECULAR GEOMETRY

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_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_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) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.070

# Attachment 'Compound 6_cif.doc'

#---------------------------------------------------------------------------
#--------------------

data_bkhs0601
_database_code_depnum_ccdc_archive 'CCDC 610162'

# SUBMISSION DETAILS

_audit_creation_method           'manual editing of SHELXL template'

# CHEMICAL DATA

_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H21 Fe N3 O4'
_chemical_formula_sum            'C19 H21 Fe N3 O4'
_chemical_formula_weight         411.24

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.2120(11)
_cell_length_b                   11.5730(12)
_cell_length_c                   14.435(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.080(7)
_cell_angle_gamma                90.00
_cell_volume                     1799.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6860
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      27.48

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8807
_exptl_absorpt_correction_T_max  0.9181
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Nonius FR590D, fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'KappaCCD (BruKer AXS-Nonius, FR540C)'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        'no decay'
_diffrn_reflns_number            6097
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         24.71
_reflns_number_total             6097
_reflns_number_gt                5256
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT, Bruker AXS/Nonius'
_computing_cell_refinement       'HKL DENZO and SCALEPACK, Bruker AXS/Nonius'
_computing_data_reduction        'HKL DENZO and SCALEPACK, Bruker AXS/Nonius'
_computing_structure_solution    
; SIR-97 (A. Altomare, G. Cascarano, C. Giacovazzo et al., 1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)'

# REFINEMENT DATA

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is

not relevant to the choice of reflections for refinement. R-factors based

on F^2^ are statistically about twice as large as those based on F, and R-

factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0260P)^2^+4.4039P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack H D (1983), Acta Cryst. A39, 876-881; 2863 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.04(2)
_chemical_absolute_configuration .
_refine_ls_number_reflns         6097
_refine_ls_number_parameters     508
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_ref         0.1080
_refine_ls_wR_factor_gt          0.1003
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 -0.16542(7) 0.39376(6) 0.35105(5) 0.0208(2) Uani 1 1 d . . .
O11 O 0.3460(3) 0.4570(4) 0.7569(3) 0.0231(9) Uani 1 1 d . . .
O12 O 0.4031(3) 0.4146(3) 0.4991(2) 0.0198(8) Uani 1 1 d . . .
O13 O 0.6803(3) 0.3339(4) 0.5990(3) 0.0327(10) Uani 1 1 d . . .
H13A H 0.6722 0.3741 0.6326 0.039 Uiso 1 1 d R . .
O14 O 0.3460(4) 0.1793(4) 0.4287(3) 0.0294(10) Uani 1 1 d . . .
H14A H 0.327(6) 0.129(6) 0.388(4) 0.035 Uiso 1 1 d . . .
N11 N 0.1376(4) 0.4395(4) 0.6906(3) 0.0147(10) Uani 1 1 d . . .
N12 N 0.2793(4) 0.3917(4) 0.6041(3) 0.0174(9) Uani 1 1 d . . .
N13 N -0.0707(4) 0.4322(4) 0.6189(3) 0.0186(11) Uani 1 1 d . . .
H1 H -0.128(5) 0.409(5) 0.576(4) 0.022 Uiso 1 1 d . . .
H2 H -0.078(5) 0.460(5) 0.668(4) 0.022 Uiso 1 1 d . . .
C10 C -0.0314(5) 0.3046(5) 0.4498(4) 0.0137(11) Uani 1 1 d . . .
C11 C -0.1527(5) 0.2609(5) 0.4473(4) 0.0181(12) Uani 1 1 d . . .
H11 H -0.1875 0.2584 0.5002 0.022 Uiso 1 1 calc . . .
C12 C -0.2104(6) 0.2230(6) 0.3540(4) 0.0271(15) Uani 1 1 d . . .
H12 H -0.2917 0.1917 0.3325 0.033 Uiso 1 1 calc . . .
C13 C -0.1282(6) 0.2389(6) 0.2968(4) 0.0276(16) Uani 1 1 d . . .
H13 H -0.1439 0.2197 0.2306 0.033 Uiso 1 1 calc . . .
C14 C -0.0187(5) 0.2885(5) 0.3558(4) 0.0204(13) Uani 1 1 d . . .
H14 H 0.0526 0.3080 0.3357 0.025 Uiso 1 1 calc . . .
C15 C 0.0662(5) 0.3515(4) 0.5317(3) 0.0122(11) Uani 1 1 d . . .
C16 C 0.0438(5) 0.4073(5) 0.6147(4) 0.0149(11) Uani 1 1 d . . .
C17 C 0.2544(5) 0.4310(5) 0.6874(4) 0.0149(12) Uani 1 1 d . . .
C18 C 0.1865(5) 0.3476(4) 0.5306(3) 0.0128(11) Uani 1 1 d . . .
H18 H 0.2068 0.3132 0.4772 0.015 Uiso 1 1 calc . . .
C19 C 0.4093(4) 0.3940(6) 0.5969(3) 0.0165(10) Uani 1 1 d . . .
H19 H 0.4558 0.4582 0.6375 0.020 Uiso 1 1 calc R . .
C110 C 0.4794(5) 0.2813(5) 0.6252(4) 0.0192(12) Uani 1 1 d . . .
H11A H 0.5280 0.2822 0.6938 0.023 Uiso 1 1 calc R . .
H11B H 0.4220 0.2146 0.6137 0.023 Uiso 1 1 calc R . .
C111 C 0.5636(5) 0.2773(5) 0.5595(4) 0.0207(12) Uani 1 1 d . . .
H111 H 0.5783 0.1951 0.5444 0.025 Uiso 1 1 calc R . .
C112 C 0.4878(5) 0.3375(5) 0.4685(4) 0.0212(12) Uani 1 1 d . . .
H112 H 0.5452 0.3855 0.4423 0.025 Uiso 1 1 calc R . .
C113 C 0.4160(6) 0.2588(6) 0.3898(4) 0.0302(14) Uani 1 1 d . . .
H11C H 0.3596 0.3050 0.3382 0.036 Uiso 1 1 calc R . .
H11D H 0.4740 0.2162 0.3615 0.036 Uiso 1 1 calc R . .
C20 C -0.1527(8) 0.5652(6) 0.3911(6) 0.045(2) Uani 1 1 d . . .
H20 H -0.0978 0.5971 0.4476 0.053 Uiso 1 1 calc . . .
C21 C -0.2716(7) 0.5234(7) 0.3830(6) 0.046(2) Uani 1 1 d . . .
H21 H -0.3110 0.5217 0.4334 0.055 Uiso 1 1 calc . . .
C22 C -0.3231(8) 0.4848(8) 0.2896(8) 0.064(3) Uani 1 1 d . . .
H22 H -0.4038 0.4532 0.2643 0.077 Uiso 1 1 calc . . .
C23 C -0.2316(12) 0.5015(9) 0.2378(6) 0.078(4) Uani 1 1 d . . .
H23 H -0.2400 0.4819 0.1724 0.093 Uiso 1 1 calc . . .
C24 C -0.1276(9) 0.5524(7) 0.3024(7) 0.055(3) Uani 1 1 d . . .
H24 H -0.0530 0.5742 0.2881 0.065 Uiso 1 1 calc . . .
Fe2 Fe 1.16492(7) 0.60553(6) 0.13509(5) 0.01758(19) Uani 1 1 d . . .
O31 O 0.6729(3) 0.5186(3) -0.2820(2) 0.0156(8) Uani 1 1 d . . .
O32 O 0.5796(4) 0.7306(3) -0.1025(3) 0.0258(9) Uani 1 1 d . . .
O33 O 0.3519(3) 0.5842(4) -0.0855(3) 0.0396(12) Uani 1 1 d . . .
H33A H 0.344(6) 0.546(6) -0.139(5) 0.048 Uiso 1 1 d . . .
O34 O 0.5388(4) 0.7691(4) 0.1388(3) 0.0321(10) Uani 1 1 d . . .
H34A H 0.597(6) 0.841(5) 0.190(4) 0.038 Uiso 1 1 d . . .
N31 N 0.8801(4) 0.5385(4) -0.2095(3) 0.0099(9) Uani 1 1 d . . .
N32 N 0.7302(4) 0.6088(4) -0.1365(3) 0.0145(9) Uani 1 1 d . . .
N33 N 1.0849(4) 0.5431(4) -0.1318(3) 0.0176(10) Uani 1 1 d . . .
H3 H 1.144(5) 0.552(5) -0.083(4) 0.021 Uiso 1 1 d . . .
H4 H 1.097(5) 0.502(5) -0.184(4) 0.021 Uiso 1 1 d . . .
C30 C 1.0384(5) 0.6899(5) 0.0264(4) 0.0143(12) Uani 1 1 d . . .
C31 C 1.0175(5) 0.7145(5) 0.1185(4) 0.0189(13) Uani 1 1 d . . .
H31 H 0.9434 0.6991 0.1360 0.023 Uiso 1 1 calc . . .
C32 C 1.1267(6) 0.7656(6) 0.1787(4) 0.0241(14) Uani 1 1 d . . .
H32 H 1.1390 0.7891 0.2437 0.029 Uiso 1 1 calc . . .
C33 C 1.2142(5) 0.7753(5) 0.1248(4) 0.0233(14) Uani 1 1 d . . .
H33 H 1.2948 0.8082 0.1473 0.028 Uiso 1 1 calc . . .
C34 C 1.1625(5) 0.7283(5) 0.0321(4) 0.0156(11) Uani 1 1 d . . .
H34 H 1.2024 0.7230 -0.0178 0.019 Uiso 1 1 calc . . .
C35 C 0.9450(5) 0.6376(4) -0.0551(3) 0.0116(11) Uani 1 1 d . . .
C36 C 0.9704(5) 0.5725(4) -0.1326(3) 0.0119(12) Uani 1 1 d . . .
C37 C 0.7597(5) 0.5531(5) -0.2127(4) 0.0146(12) Uani 1 1 d . . .
C38 C 0.8230(5) 0.6520(5) -0.0621(3) 0.0146(11) Uani 1 1 d . . .
H38 H 0.8009 0.6943 -0.0129 0.018 Uiso 1 1 calc . . .
C39 C 0.6012(4) 0.6165(5) -0.1317(3) 0.0185(11) Uani 1 1 d . . .
H39 H 0.5435 0.6000 -0.1967 0.022 Uiso 1 1 calc R . .
C310 C 0.5728(5) 0.5353(5) -0.0577(4) 0.0210(12) Uani 1 1 d . . .
H31A H 0.6473 0.5216 -0.0030 0.025 Uiso 1 1 calc R . .
H31B H 0.5404 0.4603 -0.0871 0.025 Uiso 1 1 calc R . .
C311 C 0.4738(4) 0.6023(5) -0.0256(4) 0.0225(12) Uani 1 1 d . . .
H311 H 0.4772 0.5793 0.0419 0.027 Uiso 1 1 calc R . .
C312 C 0.5180(5) 0.7248(5) -0.0255(4) 0.0209(12) Uani 1 1 d . . .
H312 H 0.4451 0.7783 -0.0407 0.025 Uiso 1 1 calc R . .
C313 C 0.6103(5) 0.7610(5) 0.0704(4) 0.0248(13) Uani 1 1 d . . .
H31C H 0.6769 0.7027 0.0913 0.030 Uiso 1 1 calc R . .
H31D H 0.6485 0.8365 0.0634 0.030 Uiso 1 1 calc R . .
C40 C 1.1524(7) 0.4336(5) 0.1063(5) 0.0327(16) Uani 1 1 d . . .
H40 H 1.1012 0.3988 0.0496 0.039 Uiso 1 1 calc . . .
C41 C 1.1184(8) 0.4540(7) 0.1876(6) 0.048(2) Uani 1 1 d . . .
H41 H 1.0399 0.4360 0.1970 0.057 Uiso 1 1 calc . . .
C42 C 1.2165(11) 0.5053(8) 0.2549(5) 0.068(3) Uani 1 1 d . . .
H42 H 1.2177 0.5277 0.3184 0.081 Uiso 1 1 calc . . .
C43 C 1.3169(8) 0.5188(8) 0.2108(7) 0.061(2) Uani 1 1 d . . .
H43 H 1.3958 0.5527 0.2388 0.073 Uiso 1 1 calc . . .
C44 C 1.2732(7) 0.4711(6) 0.1180(6) 0.0370(18) Uani 1 1 d . . .
H44 H 1.3184 0.4655 0.0714 0.044 Uiso 1 1 calc . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0196(4) 0.0246(5) 0.0170(4) -0.0001(4) 0.0032(3) 0.0089(4)
O11 0.014(2) 0.038(2) 0.0130(19) -0.0113(17) -0.0041(16) 0.0036(17)
O12 0.0172(18) 0.022(2) 0.0204(18) 0.0037(16) 0.0055(15) 0.0004(16)
O13 0.0083(19) 0.054(3) 0.036(2) -0.023(2) 0.0060(17) -0.0060(19)
O14 0.032(2) 0.038(3) 0.022(2) -0.0182(18) 0.0121(18) -0.017(2)
N11 0.009(2) 0.021(3) 0.013(2) -0.0077(18) 0.0012(18) -0.0019(18)
N12 0.012(2) 0.024(3) 0.017(2) -0.007(2) 0.0069(17) -0.002(2)
N13 0.010(2) 0.036(3) 0.013(2) -0.014(2) 0.0075(18) -0.005(2)
C10 0.007(3) 0.013(3) 0.018(3) 0.001(2) -0.001(2) 0.000(2)
C11 0.015(3) 0.015(3) 0.027(3) -0.003(2) 0.010(2) -0.001(2)
C12 0.024(3) 0.020(3) 0.033(3) -0.016(3) 0.001(3) -0.004(3)
C13 0.030(4) 0.030(4) 0.020(3) -0.018(3) 0.002(3) 0.009(3)
C14 0.021(3) 0.021(3) 0.020(3) -0.008(2) 0.007(2) 0.009(3)
C15 0.013(3) 0.010(3) 0.014(3) -0.003(2) 0.007(2) 0.005(2)
C16 0.014(3) 0.015(3) 0.016(2) -0.003(2) 0.004(2) -0.003(2)
C17 0.015(3) 0.014(3) 0.014(3) -0.003(2) 0.000(2) -0.002(2)
C18 0.016(3) 0.014(3) 0.010(2) -0.004(2) 0.006(2) -0.001(2)
C19 0.005(2) 0.028(3) 0.017(2) -0.006(3) 0.0049(19) -0.002(2)
C110 0.015(3) 0.027(3) 0.015(3) -0.002(2) 0.002(2) -0.001(2)
C111 0.012(3) 0.023(3) 0.025(3) -0.011(2) 0.002(2) -0.003(2)
C112 0.018(3) 0.031(3) 0.021(3) -0.004(2) 0.015(2) -0.003(2)
C113 0.023(3) 0.046(4) 0.022(3) -0.003(3) 0.008(3) -0.001(3)
C20 0.059(6) 0.015(4) 0.070(5) 0.008(3) 0.036(4) 0.008(3)
C21 0.053(5) 0.022(4) 0.072(6) 0.005(4) 0.034(5) 0.020(4)
C22 0.037(5) 0.047(6) 0.090(7) 0.005(5) -0.014(5) 0.028(4)
C23 0.139(10) 0.068(7) 0.023(4) 0.022(4) 0.017(5) 0.068(7)
C24 0.076(7) 0.038(5) 0.065(6) 0.033(4) 0.045(5) 0.021(4)
Fe2 0.0176(4) 0.0186(4) 0.0167(4) -0.0021(4) 0.0050(3) 0.0035(4)
O31 0.0117(18) 0.022(2) 0.0111(18) -0.0019(15) 0.0005(15) -0.0015(16)
O32 0.025(2) 0.025(2) 0.034(2) 0.0046(18) 0.0185(18) 0.0076(18)
O33 0.0086(19) 0.071(4) 0.040(2) -0.030(2) 0.0081(18) -0.004(2)
O34 0.031(2) 0.040(3) 0.027(2) -0.015(2) 0.0123(18) -0.008(2)
N31 0.009(2) 0.015(2) 0.007(2) -0.0013(17) 0.0045(17) 0.0020(17)
N32 0.010(2) 0.021(2) 0.014(2) -0.004(2) 0.0058(16) -0.002(2)
N33 0.008(2) 0.034(3) 0.010(2) -0.007(2) 0.0023(18) -0.001(2)
C30 0.018(3) 0.012(3) 0.016(3) -0.001(2) 0.008(2) -0.001(2)
C31 0.017(3) 0.022(3) 0.016(3) -0.004(2) 0.002(2) 0.004(2)
C32 0.025(3) 0.027(4) 0.016(3) -0.012(3) -0.001(2) 0.006(3)
C33 0.012(3) 0.022(3) 0.032(3) -0.004(3) -0.002(3) -0.001(3)
C34 0.012(3) 0.015(3) 0.019(3) -0.003(2) 0.004(2) -0.005(2)
C35 0.012(3) 0.014(3) 0.010(2) -0.002(2) 0.005(2) -0.004(2)
C36 0.014(3) 0.015(3) 0.009(2) 0.001(2) 0.006(2) -0.002(2)
C37 0.020(3) 0.015(3) 0.011(3) 0.002(2) 0.010(2) 0.001(2)
C38 0.018(3) 0.021(3) 0.010(2) -0.007(2) 0.012(2) -0.003(2)
C39 0.014(3) 0.028(3) 0.016(2) -0.008(3) 0.007(2) 0.000(2)
C310 0.017(3) 0.020(3) 0.029(3) -0.009(2) 0.011(2) -0.005(2)
C311 0.015(3) 0.036(3) 0.020(3) -0.010(3) 0.010(2) -0.008(3)
C312 0.014(3) 0.023(3) 0.030(3) -0.002(2) 0.014(2) 0.007(2)
C313 0.025(3) 0.029(3) 0.020(3) -0.012(3) 0.006(3) -0.008(3)
C40 0.045(4) 0.012(3) 0.041(4) 0.007(3) 0.012(3) 0.003(3)
C41 0.055(5) 0.044(5) 0.056(5) 0.030(4) 0.034(5) 0.020(4)
C42 0.119(8) 0.060(6) 0.022(4) 0.017(4) 0.018(5) 0.058(6)
C43 0.044(5) 0.036(5) 0.078(6) -0.002(4) -0.026(4) 0.021(4)
C44 0.037(4) 0.022(4) 0.063(5) 0.011(3) 0.032(4) 0.017(3)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate
(isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

# MOLECULAR GEOMETRY

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 C23 2.027(8) . ?
Fe1 C14 2.033(5) . ?
Fe1 C22 2.039(8) . ?
Fe1 C10 2.042(5) . ?
Fe1 C12 2.043(6) . ?
Fe1 C13 2.044(6) . ?
Fe1 C21 2.046(7) . ?
Fe1 C11 2.050(6) . ?
Fe1 C24 2.051(8) . ?
Fe1 C20 2.061(7) . ?
O11 C17 1.257(6) . ?
O12 C19 1.413(5) . ?
O12 C112 1.458(6) . ?
O13 C111 1.433(6) . ?
O13 H13A 0.6961 . ?
O14 C113 1.421(7) . ?
O14 H14A 0.81(6) . ?
N11 C17 1.327(7) . ?
N11 C16 1.344(7) . ?
N12 C18 1.362(7) . ?
N12 C17 1.385(6) . ?
N12 C19 1.490(6) . ?
N13 C16 1.334(7) . ?
N13 H1 0.80(6) . ?
N13 H2 0.81(6) . ?
C10 C14 1.416(7) . ?
C10 C11 1.442(7) . ?
C10 C15 1.473(7) . ?
C11 C12 1.393(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.409(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.409(9) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C18 1.355(7) . ?
C15 C16 1.443(7) . ?
C18 H18 0.9500 . ?
C19 C110 1.518(8) . ?
C19 H19 1.0000 . ?
C110 C111 1.513(7) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C112 1.522(7) . ?
C111 H111 1.0000 . ?
C112 C113 1.503(8) . ?
C112 H112 1.0000 . ?
C113 H11C 0.9900 . ?
C113 H11D 0.9900 . ?
C20 C24 1.393(11) . ?
C20 C21 1.393(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.440(14) . ?
C22 H22 0.9500 . ?
C23 C24 1.405(14) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
Fe2 C43 2.019(8) . ?
Fe2 C42 2.028(7) . ?
Fe2 C40 2.029(6) . ?
Fe2 C44 2.030(6) . ?
Fe2 C41 2.035(8) . ?
Fe2 C32 2.039(6) . ?
Fe2 C31 2.039(6) . ?
Fe2 C30 2.048(5) . ?
Fe2 C34 2.051(5) . ?
Fe2 C33 2.058(6) . ?
O31 C37 1.252(6) . ?
O32 C39 1.427(7) . ?
O32 C312 1.464(6) . ?
O33 C311 1.416(6) . ?
O33 H33A 0.87(7) . ?
O34 C313 1.437(6) . ?
O34 H34A 1.18(6) . ?
N31 C36 1.337(7) . ?
N31 C37 1.349(7) . ?
N32 C38 1.366(7) . ?
N32 C37 1.392(6) . ?
N32 C39 1.469(6) . ?
N33 C36 1.325(7) . ?
N33 H3 0.83(6) . ?
N33 H4 0.93(5) . ?
C30 C31 1.440(7) . ?
C30 C34 1.441(7) . ?
C30 C35 1.471(7) . ?
C31 C32 1.419(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.415(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.412(8) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C38 1.354(7) . ?
C35 C36 1.441(7) . ?
C38 H38 0.9500 . ?
C39 C310 1.522(7) . ?
C39 H39 1.0000 . ?
C310 C311 1.527(7) . ?
C310 H31A 0.9900 . ?
C310 H31B 0.9900 . ?
C311 C312 1.502(8) . ?
C311 H311 1.0000 . ?
C312 C313 1.538(8) . ?
C312 H312 1.0000 . ?
C313 H31C 0.9900 . ?
C313 H31D 0.9900 . ?
C40 C41 1.351(10) . ?
C40 C44 1.387(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.383(14) . ?
C41 H41 0.9500 . ?
C42 C43 1.447(13) . ?
C42 H42 0.9500 . ?
C43 C44 1.406(12) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?

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
C23 Fe1 C14 120.6(3) . . ?
C23 Fe1 C22 41.5(4) . . ?
C14 Fe1 C22 157.0(3) . . ?
C23 Fe1 C10 155.3(4) . . ?
C14 Fe1 C10 40.7(2) . . ?
C22 Fe1 C10 161.3(3) . . ?
C23 Fe1 C12 125.1(4) . . ?
C14 Fe1 C12 67.8(2) . . ?
C22 Fe1 C12 108.7(3) . . ?
C10 Fe1 C12 68.6(2) . . ?
C23 Fe1 C13 107.4(3) . . ?
C14 Fe1 C13 40.4(3) . . ?
C22 Fe1 C13 122.1(3) . . ?
C10 Fe1 C13 68.6(2) . . ?
C12 Fe1 C13 40.3(3) . . ?
C23 Fe1 C21 67.9(3) . . ?
C14 Fe1 C21 161.4(3) . . ?
C22 Fe1 C21 39.7(4) . . ?
C10 Fe1 C21 125.1(3) . . ?
C12 Fe1 C21 122.8(3) . . ?
C13 Fe1 C21 157.3(3) . . ?
C23 Fe1 C11 161.7(4) . . ?
C14 Fe1 C11 67.9(2) . . ?
C22 Fe1 C11 124.9(3) . . ?
C10 Fe1 C11 41.3(2) . . ?
C12 Fe1 C11 39.8(2) . . ?
C13 Fe1 C11 67.6(2) . . ?
C21 Fe1 C11 109.4(3) . . ?
C23 Fe1 C24 40.3(4) . . ?
C14 Fe1 C24 107.8(3) . . ?
C22 Fe1 C24 68.0(4) . . ?
C10 Fe1 C24 120.6(3) . . ?
C12 Fe1 C24 161.5(3) . . ?
C13 Fe1 C24 124.7(3) . . ?
C21 Fe1 C24 67.0(3) . . ?
C11 Fe1 C24 157.1(3) . . ?
C23 Fe1 C20 67.4(4) . . ?
C14 Fe1 C20 125.1(3) . . ?
C22 Fe1 C20 67.0(4) . . ?
C10 Fe1 C20 108.1(3) . . ?
C12 Fe1 C20 157.5(2) . . ?
C13 Fe1 C20 161.1(3) . . ?
C21 Fe1 C20 39.7(3) . . ?
C11 Fe1 C20 123.1(3) . . ?
C24 Fe1 C20 39.6(3) . . ?
C19 O12 C112 110.1(4) . . ?
C111 O13 H13A 107.5 . . ?
C113 O14 H14A 104(4) . . ?
C17 N11 C16 120.5(4) . . ?
C18 N12 C17 120.3(4) . . ?
C18 N12 C19 120.2(4) . . ?
C17 N12 C19 119.4(4) . . ?
C16 N13 H1 118(4) . . ?
C16 N13 H2 118(4) . . ?
H1 N13 H2 124(6) . . ?
C14 C10 C11 105.9(5) . . ?
C14 C10 C15 124.6(5) . . ?
C11 C10 C15 129.4(5) . . ?
C14 C10 Fe1 69.3(3) . . ?
C11 C10 Fe1 69.7(3) . . ?
C15 C10 Fe1 127.8(4) . . ?
C12 C11 C10 108.5(5) . . ?
C12 C11 Fe1 69.8(4) . . ?
C10 C11 Fe1 69.1(3) . . ?
C12 C11 H11 125.7 . . ?
C10 C11 H11 125.7 . . ?
Fe1 C11 H11 127.0 . . ?
C11 C12 C13 108.7(5) . . ?
C11 C12 Fe1 70.4(3) . . ?
C13 C12 Fe1 69.9(4) . . ?
C11 C12 H12 125.6 . . ?
C13 C12 H12 125.6 . . ?
Fe1 C12 H12 125.7 . . ?
C12 C13 C14 107.5(5) . . ?
C12 C13 Fe1 69.8(3) . . ?
C14 C13 Fe1 69.4(3) . . ?
C12 C13 H13 126.2 . . ?
C14 C13 H13 126.2 . . ?
Fe1 C13 H13 126.2 . . ?
C13 C14 C10 109.3(5) . . ?
C13 C14 Fe1 70.2(3) . . ?
C10 C14 Fe1 70.0(3) . . ?
C13 C14 H14 125.4 . . ?
C10 C14 H14 125.4 . . ?
Fe1 C14 H14 126.0 . . ?
C18 C15 C16 115.3(5) . . ?
C18 C15 C10 120.0(5) . . ?
C16 C15 C10 124.7(5) . . ?
N13 C16 N11 116.6(5) . . ?
N13 C16 C15 121.7(5) . . ?
N11 C16 C15 121.6(5) . . ?
O11 C17 N11 123.4(5) . . ?
O11 C17 N12 117.1(5) . . ?
N11 C17 N12 119.5(5) . . ?
C15 C18 N12 121.8(4) . . ?
C15 C18 H18 119.1 . . ?
N12 C18 H18 119.1 . . ?
O12 C19 N12 107.1(4) . . ?
O12 C19 C110 107.0(4) . . ?
N12 C19 C110 114.2(5) . . ?
O12 C19 H19 109.5 . . ?
N12 C19 H19 109.5 . . ?
C110 C19 H19 109.5 . . ?
C111 C110 C19 102.9(4) . . ?
C111 C110 H11A 111.2 . . ?
C19 C110 H11A 111.2 . . ?
C111 C110 H11B 111.2 . . ?
C19 C110 H11B 111.2 . . ?
H11A C110 H11B 109.1 . . ?
O13 C111 C110 113.3(4) . . ?
O13 C111 C112 111.4(4) . . ?
C110 C111 C112 103.3(4) . . ?
O13 C111 H111 109.5 . . ?
C110 C111 H111 109.5 . . ?
C112 C111 H111 109.5 . . ?
O12 C112 C113 110.1(4) . . ?
O12 C112 C111 105.9(4) . . ?
C113 C112 C111 115.4(5) . . ?
O12 C112 H112 108.4 . . ?
C113 C112 H112 108.4 . . ?
C111 C112 H112 108.4 . . ?
O14 C113 C112 109.4(4) . . ?
O14 C113 H11C 109.8 . . ?
C112 C113 H11C 109.8 . . ?
O14 C113 H11D 109.8 . . ?
C112 C113 H11D 109.8 . . ?
H11C C113 H11D 108.2 . . ?
C24 C20 C21 108.6(9) . . ?
C24 C20 Fe1 69.8(5) . . ?
C21 C20 Fe1 69.6(4) . . ?
C24 C20 H20 125.7 . . ?
C21 C20 H20 125.7 . . ?
Fe1 C20 H20 126.4 . . ?
C22 C21 C20 109.0(7) . . ?
C22 C21 Fe1 69.9(4) . . ?
C20 C21 Fe1 70.7(4) . . ?
C22 C21 H21 125.5 . . ?
C20 C21 H21 125.5 . . ?
Fe1 C21 H21 125.4 . . ?
C21 C22 C23 107.3(8) . . ?
C21 C22 Fe1 70.4(4) . . ?
C23 C22 Fe1 68.8(5) . . ?
C21 C22 H22 126.4 . . ?
C23 C22 H22 126.4 . . ?
Fe1 C22 H22 125.9 . . ?
C24 C23 C22 107.0(7) . . ?
C24 C23 Fe1 70.8(4) . . ?
C22 C23 Fe1 69.7(5) . . ?
C24 C23 H23 126.5 . . ?
C22 C23 H23 126.5 . . ?
Fe1 C23 H23 124.6 . . ?
C20 C24 C23 108.2(8) . . ?
C20 C24 Fe1 70.6(4) . . ?
C23 C24 Fe1 68.9(5) . . ?
C20 C24 H24 125.9 . . ?
C23 C24 H24 125.9 . . ?
Fe1 C24 H24 126.2 . . ?
C43 Fe2 C42 41.9(4) . . ?
C43 Fe2 C40 67.9(3) . . ?
C42 Fe2 C40 66.5(3) . . ?
C43 Fe2 C44 40.6(3) . . ?
C42 Fe2 C44 68.1(3) . . ?
C40 Fe2 C44 40.0(3) . . ?
C43 Fe2 C41 68.6(4) . . ?
C42 Fe2 C41 39.8(4) . . ?
C40 Fe2 C41 38.8(3) . . ?
C44 Fe2 C41 67.0(3) . . ?
C43 Fe2 C32 120.2(3) . . ?
C42 Fe2 C32 106.9(3) . . ?
C40 Fe2 C32 160.9(3) . . ?
C44 Fe2 C32 156.5(3) . . ?
C41 Fe2 C32 124.8(3) . . ?
C43 Fe2 C31 155.0(3) . . ?
C42 Fe2 C31 118.9(3) . . ?
C40 Fe2 C31 125.0(3) . . ?
C44 Fe2 C31 162.2(3) . . ?
C41 Fe2 C31 107.1(3) . . ?
C32 Fe2 C31 40.7(2) . . ?
C43 Fe2 C30 162.5(3) . . ?
C42 Fe2 C30 154.0(4) . . ?
C40 Fe2 C30 108.5(3) . . ?
C44 Fe2 C30 125.7(3) . . ?
C41 Fe2 C30 120.1(3) . . ?
C32 Fe2 C30 69.1(2) . . ?
C31 Fe2 C30 41.3(2) . . ?
C43 Fe2 C34 125.2(3) . . ?
C42 Fe2 C34 163.2(4) . . ?
C40 Fe2 C34 123.0(2) . . ?
C44 Fe2 C34 109.3(2) . . ?
C41 Fe2 C34 156.0(3) . . ?
C32 Fe2 C34 68.4(2) . . ?
C31 Fe2 C34 68.8(2) . . ?
C30 Fe2 C34 41.2(2) . . ?
C43 Fe2 C33 108.1(3) . . ?
C42 Fe2 C33 126.1(4) . . ?
C40 Fe2 C33 157.8(2) . . ?
C44 Fe2 C33 122.8(3) . . ?
C41 Fe2 C33 162.1(3) . . ?
C32 Fe2 C33 40.4(3) . . ?
C31 Fe2 C33 68.1(2) . . ?
C30 Fe2 C33 68.4(2) . . ?
C34 Fe2 C33 40.2(2) . . ?
C39 O32 C312 109.7(4) . . ?
C311 O33 H33A 117(4) . . ?
C313 O34 H34A 99(3) . . ?
C36 N31 C37 120.8(4) . . ?
C38 N32 C37 119.6(4) . . ?
C38 N32 C39 119.1(4) . . ?
C37 N32 C39 121.2(4) . . ?
C36 N33 H3 121(4) . . ?
C36 N33 H4 119(3) . . ?
H3 N33 H4 120(5) . . ?
C31 C30 C34 106.7(5) . . ?
C31 C30 C35 123.9(5) . . ?
C34 C30 C35 129.3(4) . . ?
C31 C30 Fe2 69.0(3) . . ?
C34 C30 Fe2 69.5(3) . . ?
C35 C30 Fe2 127.2(4) . . ?
C32 C31 C30 108.3(5) . . ?
C32 C31 Fe2 69.6(3) . . ?
C30 C31 Fe2 69.7(3) . . ?
C32 C31 H31 125.8 . . ?
C30 C31 H31 125.8 . . ?
Fe2 C31 H31 126.4 . . ?
C33 C32 C31 108.0(5) . . ?
C33 C32 Fe2 70.5(3) . . ?
C31 C32 Fe2 69.6(3) . . ?
C33 C32 H32 126.0 . . ?
C31 C32 H32 126.0 . . ?
Fe2 C32 H32 125.4 . . ?
C34 C33 C32 108.9(5) . . ?
C34 C33 Fe2 69.7(3) . . ?
C32 C33 Fe2 69.1(4) . . ?
C34 C33 H33 125.5 . . ?
C32 C33 H33 125.5 . . ?
Fe2 C33 H33 127.3 . . ?
C33 C34 C30 108.0(4) . . ?
C33 C34 Fe2 70.2(3) . . ?
C30 C34 Fe2 69.3(3) . . ?
C33 C34 H34 126.0 . . ?
C30 C34 H34 126.0 . . ?
Fe2 C34 H34 126.2 . . ?
C38 C35 C36 114.8(5) . . ?
C38 C35 C30 119.3(4) . . ?
C36 C35 C30 125.9(5) . . ?
N33 C36 N31 116.2(4) . . ?
N33 C36 C35 121.8(5) . . ?
N31 C36 C35 122.1(5) . . ?
O31 C37 N31 122.5(4) . . ?
O31 C37 N32 118.5(5) . . ?
N31 C37 N32 119.1(5) . . ?
C35 C38 N32 123.2(4) . . ?
C35 C38 H38 118.4 . . ?
N32 C38 H38 118.4 . . ?
O32 C39 N32 108.6(4) . . ?
O32 C39 C310 106.1(4) . . ?
N32 C39 C310 113.4(4) . . ?
O32 C39 H39 109.5 . . ?
N32 C39 H39 109.5 . . ?
C310 C39 H39 109.5 . . ?
C39 C310 C311 102.2(4) . . ?
C39 C310 H31A 111.3 . . ?
C311 C310 H31A 111.3 . . ?
C39 C310 H31B 111.3 . . ?
C311 C310 H31B 111.3 . . ?
H31A C310 H31B 109.2 . . ?
O33 C311 C312 113.7(5) . . ?
O33 C311 C310 113.5(4) . . ?
C312 C311 C310 102.2(4) . . ?
O33 C311 H311 109.0 . . ?
C312 C311 H311 109.0 . . ?
C310 C311 H311 109.0 . . ?
O32 C312 C311 105.5(4) . . ?
O32 C312 C313 109.2(4) . . ?
C311 C312 C313 113.4(5) . . ?
O32 C312 H312 109.5 . . ?
C311 C312 H312 109.5 . . ?
C313 C312 H312 109.5 . . ?
O34 C313 C312 105.8(4) . . ?
O34 C313 H31C 110.6 . . ?
C312 C313 H31C 110.6 . . ?
O34 C313 H31D 110.6 . . ?
C312 C313 H31D 110.6 . . ?
H31C C313 H31D 108.7 . . ?
C41 C40 C44 110.0(7) . . ?
C41 C40 Fe2 70.8(5) . . ?
C44 C40 Fe2 70.0(4) . . ?
C41 C40 H40 125.0 . . ?
C44 C40 H40 125.0 . . ?
Fe2 C40 H40 125.7 . . ?
C40 C41 C42 108.9(7) . . ?
C40 C41 Fe2 70.3(4) . . ?
C42 C41 Fe2 69.8(5) . . ?
C40 C41 H41 125.6 . . ?
C42 C41 H41 125.6 . . ?
Fe2 C41 H41 125.8 . . ?
C41 C42 C43 107.6(7) . . ?
C41 C42 Fe2 70.4(4) . . ?
C43 C42 Fe2 68.7(4) . . ?
C41 C42 H42 126.2 . . ?
C43 C42 H42 126.2 . . ?
Fe2 C42 H42 126.3 . . ?
C44 C43 C42 105.6(7) . . ?
C44 C43 Fe2 70.1(4) . . ?
C42 C43 Fe2 69.4(4) . . ?
C44 C43 H43 127.2 . . ?
C42 C43 H43 127.2 . . ?
Fe2 C43 H43 124.9 . . ?
C40 C44 C43 108.0(6) . . ?
C40 C44 Fe2 70.0(4) . . ?
C43 C44 Fe2 69.2(4) . . ?
C40 C44 H44 126.0 . . ?
C43 C44 H44 126.0 . . ?
Fe2 C44 H44 126.3 . . ?

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
C23 Fe1 C10 C14 -48.3(9) . . . . ?
C22 Fe1 C10 C14 165.4(10) . . . . ?
C12 Fe1 C10 C14 80.4(4) . . . . ?
C13 Fe1 C10 C14 36.9(4) . . . . ?
C21 Fe1 C10 C14 -163.7(4) . . . . ?
C11 Fe1 C10 C14 116.9(5) . . . . ?
C24 Fe1 C10 C14 -81.7(4) . . . . ?
C20 Fe1 C10 C14 -123.2(4) . . . . ?
C23 Fe1 C10 C11 -165.2(8) . . . . ?
C14 Fe1 C10 C11 -116.9(5) . . . . ?
C22 Fe1 C10 C11 48.5(11) . . . . ?
C12 Fe1 C10 C11 -36.5(3) . . . . ?
C13 Fe1 C10 C11 -79.9(4) . . . . ?
C21 Fe1 C10 C11 79.4(4) . . . . ?
C24 Fe1 C10 C11 161.4(4) . . . . ?
C20 Fe1 C10 C11 119.9(4) . . . . ?
C23 Fe1 C10 C15 70.1(10) . . . . ?
C14 Fe1 C10 C15 118.4(6) . . . . ?
C22 Fe1 C10 C15 -76.2(11) . . . . ?
C12 Fe1 C10 C15 -161.2(5) . . . . ?
C13 Fe1 C10 C15 155.3(5) . . . . ?
C21 Fe1 C10 C15 -45.3(6) . . . . ?
C11 Fe1 C10 C15 -124.8(6) . . . . ?
C24 Fe1 C10 C15 36.7(6) . . . . ?
C20 Fe1 C10 C15 -4.9(5) . . . . ?
C14 C10 C11 C12 -1.4(7) . . . . ?
C15 C10 C11 C12 -178.4(6) . . . . ?
Fe1 C10 C11 C12 58.8(4) . . . . ?
C14 C10 C11 Fe1 -60.2(4) . . . . ?
C15 C10 C11 Fe1 122.8(6) . . . . ?
C23 Fe1 C11 C12 39.9(10) . . . . ?
C14 Fe1 C11 C12 -81.3(4) . . . . ?
C22 Fe1 C11 C12 76.9(5) . . . . ?
C10 Fe1 C11 C12 -120.2(5) . . . . ?
C13 Fe1 C11 C12 -37.5(4) . . . . ?
C21 Fe1 C11 C12 118.3(4) . . . . ?
C24 Fe1 C11 C12 -164.9(6) . . . . ?
C20 Fe1 C11 C12 160.2(4) . . . . ?
C23 Fe1 C11 C10 160.1(9) . . . . ?
C14 Fe1 C11 C10 38.8(3) . . . . ?
C22 Fe1 C11 C10 -163.0(4) . . . . ?
C12 Fe1 C11 C10 120.2(5) . . . . ?
C13 Fe1 C11 C10 82.7(4) . . . . ?
C21 Fe1 C11 C10 -121.5(4) . . . . ?
C24 Fe1 C11 C10 -44.7(8) . . . . ?
C20 Fe1 C11 C10 -79.6(4) . . . . ?
C10 C11 C12 C13 1.2(7) . . . . ?
Fe1 C11 C12 C13 59.6(5) . . . . ?
C10 C11 C12 Fe1 -58.4(4) . . . . ?
C23 Fe1 C12 C11 -165.7(4) . . . . ?
C14 Fe1 C12 C11 81.7(4) . . . . ?
C22 Fe1 C12 C11 -122.5(4) . . . . ?
C10 Fe1 C12 C11 37.8(3) . . . . ?
C13 Fe1 C12 C11 119.6(5) . . . . ?
C21 Fe1 C12 C11 -81.0(4) . . . . ?
C24 Fe1 C12 C11 161.3(9) . . . . ?
C20 Fe1 C12 C11 -47.8(10) . . . . ?
C23 Fe1 C12 C13 74.7(5) . . . . ?
C14 Fe1 C12 C13 -37.9(4) . . . . ?
C22 Fe1 C12 C13 117.9(5) . . . . ?
C10 Fe1 C12 C13 -81.8(4) . . . . ?
C21 Fe1 C12 C13 159.4(4) . . . . ?
C11 Fe1 C12 C13 -119.6(5) . . . . ?
C24 Fe1 C12 C13 41.7(12) . . . . ?
C20 Fe1 C12 C13 -167.4(8) . . . . ?
C11 C12 C13 C14 -0.6(7) . . . . ?
Fe1 C12 C13 C14 59.3(4) . . . . ?
C11 C12 C13 Fe1 -59.9(4) . . . . ?
C23 Fe1 C13 C12 -124.2(5) . . . . ?
C14 Fe1 C13 C12 118.8(5) . . . . ?
C22 Fe1 C13 C12 -81.1(5) . . . . ?
C10 Fe1 C13 C12 81.7(4) . . . . ?
C21 Fe1 C13 C12 -50.0(9) . . . . ?
C11 Fe1 C13 C12 37.0(4) . . . . ?
C24 Fe1 C13 C12 -165.1(5) . . . . ?
C20 Fe1 C13 C12 165.1(9) . . . . ?
C23 Fe1 C13 C14 117.0(5) . . . . ?
C22 Fe1 C13 C14 160.1(5) . . . . ?
C10 Fe1 C13 C14 -37.2(3) . . . . ?
C12 Fe1 C13 C14 -118.8(5) . . . . ?
C21 Fe1 C13 C14 -168.8(7) . . . . ?
C11 Fe1 C13 C14 -81.8(4) . . . . ?
C24 Fe1 C13 C14 76.1(5) . . . . ?
C20 Fe1 C13 C14 46.3(11) . . . . ?
C12 C13 C14 C10 -0.3(7) . . . . ?
Fe1 C13 C14 C10 59.3(4) . . . . ?
C12 C13 C14 Fe1 -59.6(4) . . . . ?
C11 C10 C14 C13 1.0(7) . . . . ?
C15 C10 C14 C13 178.2(5) . . . . ?
Fe1 C10 C14 C13 -59.4(4) . . . . ?
C11 C10 C14 Fe1 60.4(4) . . . . ?
C15 C10 C14 Fe1 -122.4(6) . . . . ?
C23 Fe1 C14 C13 -80.9(6) . . . . ?
C22 Fe1 C14 C13 -47.7(10) . . . . ?
C10 Fe1 C14 C13 120.3(5) . . . . ?
C12 Fe1 C14 C13 37.8(4) . . . . ?
C21 Fe1 C14 C13 166.3(8) . . . . ?
C11 Fe1 C14 C13 80.9(4) . . . . ?
C24 Fe1 C14 C13 -123.1(4) . . . . ?
C20 Fe1 C14 C13 -163.3(4) . . . . ?
C23 Fe1 C14 C10 158.8(5) . . . . ?
C22 Fe1 C14 C10 -168.0(8) . . . . ?
C12 Fe1 C14 C10 -82.5(4) . . . . ?
C13 Fe1 C14 C10 -120.3(5) . . . . ?
C21 Fe1 C14 C10 46.0(10) . . . . ?
C11 Fe1 C14 C10 -39.4(3) . . . . ?
C24 Fe1 C14 C10 116.6(4) . . . . ?
C20 Fe1 C14 C10 76.4(4) . . . . ?
C14 C10 C15 C18 -21.4(9) . . . . ?
C11 C10 C15 C18 155.0(6) . . . . ?
Fe1 C10 C15 C18 -111.0(5) . . . . ?
C14 C10 C15 C16 156.1(6) . . . . ?
C11 C10 C15 C16 -27.5(9) . . . . ?
Fe1 C10 C15 C16 66.5(7) . . . . ?
C17 N11 C16 N13 -171.7(5) . . . . ?
C17 N11 C16 C15 6.7(8) . . . . ?
C18 C15 C16 N13 170.2(5) . . . . ?
C10 C15 C16 N13 -7.4(9) . . . . ?
C18 C15 C16 N11 -8.1(8) . . . . ?
C10 C15 C16 N11 174.3(5) . . . . ?
C16 N11 C17 O11 -178.2(5) . . . . ?
C16 N11 C17 N12 1.8(8) . . . . ?
C18 N12 C17 O11 171.3(5) . . . . ?
C19 N12 C17 O11 -6.4(8) . . . . ?
C18 N12 C17 N11 -8.7(8) . . . . ?
C19 N12 C17 N11 173.6(5) . . . . ?
C16 C15 C18 N12 1.2(8) . . . . ?
C10 C15 C18 N12 178.9(5) . . . . ?
C17 N12 C18 C15 7.0(8) . . . . ?
C19 N12 C18 C15 -175.3(5) . . . . ?
C112 O12 C19 N12 -135.6(4) . . . . ?
C112 O12 C19 C110 -12.7(5) . . . . ?
C18 N12 C19 O12 34.9(7) . . . . ?
C17 N12 C19 O12 -147.3(5) . . . . ?
C18 N12 C19 C110 -83.4(6) . . . . ?
C17 N12 C19 C110 94.4(6) . . . . ?
O12 C19 C110 C111 28.5(5) . . . . ?
N12 C19 C110 C111 146.8(4) . . . . ?
C19 C110 C111 O13 88.3(5) . . . . ?
C19 C110 C111 C112 -32.4(5) . . . . ?
C19 O12 C112 C113 117.1(5) . . . . ?
C19 O12 C112 C111 -8.3(5) . . . . ?
O13 C111 C112 O12 -96.3(5) . . . . ?
C110 C111 C112 O12 25.7(5) . . . . ?
O13 C111 C112 C113 141.7(4) . . . . ?
C110 C111 C112 C113 -96.3(5) . . . . ?
O12 C112 C113 O14 -69.2(6) . . . . ?
C111 C112 C113 O14 50.5(6) . . . . ?
C23 Fe1 C20 C24 -37.6(6) . . . . ?
C14 Fe1 C20 C24 74.7(6) . . . . ?
C22 Fe1 C20 C24 -82.8(6) . . . . ?
C10 Fe1 C20 C24 116.5(6) . . . . ?
C12 Fe1 C20 C24 -166.0(7) . . . . ?
C13 Fe1 C20 C24 39.8(13) . . . . ?
C21 Fe1 C20 C24 -119.9(8) . . . . ?
C11 Fe1 C20 C24 159.5(5) . . . . ?
C23 Fe1 C20 C21 82.3(6) . . . . ?
C14 Fe1 C20 C21 -165.4(4) . . . . ?
C22 Fe1 C20 C21 37.1(5) . . . . ?
C10 Fe1 C20 C21 -123.6(5) . . . . ?
C12 Fe1 C20 C21 -46.1(11) . . . . ?
C13 Fe1 C20 C21 159.6(8) . . . . ?
C11 Fe1 C20 C21 -80.6(5) . . . . ?
C24 Fe1 C20 C21 119.9(8) . . . . ?
C24 C20 C21 C22 -0.5(9) . . . . ?
Fe1 C20 C21 C22 -59.7(6) . . . . ?
C24 C20 C21 Fe1 59.2(5) . . . . ?
C23 Fe1 C21 C22 39.0(6) . . . . ?
C14 Fe1 C21 C22 160.0(8) . . . . ?
C10 Fe1 C21 C22 -165.0(5) . . . . ?
C12 Fe1 C21 C22 -79.5(6) . . . . ?
C13 Fe1 C21 C22 -43.4(10) . . . . ?
C11 Fe1 C21 C22 -121.6(6) . . . . ?
C24 Fe1 C21 C22 82.7(6) . . . . ?
C20 Fe1 C21 C22 119.6(7) . . . . ?
C23 Fe1 C21 C20 -80.7(6) . . . . ?
C14 Fe1 C21 C20 40.4(11) . . . . ?
C22 Fe1 C21 C20 -119.6(7) . . . . ?
C10 Fe1 C21 C20 75.3(5) . . . . ?
C12 Fe1 C21 C20 160.9(4) . . . . ?
C13 Fe1 C21 C20 -163.0(7) . . . . ?
C11 Fe1 C21 C20 118.8(5) . . . . ?
C24 Fe1 C21 C20 -36.9(5) . . . . ?
C20 C21 C22 C23 1.0(9) . . . . ?
Fe1 C21 C22 C23 -59.2(6) . . . . ?
C20 C21 C22 Fe1 60.2(5) . . . . ?
C23 Fe1 C22 C21 -118.4(8) . . . . ?
C14 Fe1 C22 C21 -163.8(7) . . . . ?
C10 Fe1 C22 C21 41.2(13) . . . . ?
C12 Fe1 C22 C21 119.3(5) . . . . ?
C13 Fe1 C22 C21 161.8(5) . . . . ?
C11 Fe1 C22 C21 78.2(6) . . . . ?
C24 Fe1 C22 C21 -80.1(6) . . . . ?
C20 Fe1 C22 C21 -37.1(5) . . . . ?
C14 Fe1 C22 C23 -45.4(12) . . . . ?
C10 Fe1 C22 C23 159.5(9) . . . . ?
C12 Fe1 C22 C23 -122.3(6) . . . . ?
C13 Fe1 C22 C23 -79.9(7) . . . . ?
C21 Fe1 C22 C23 118.4(9) . . . . ?
C11 Fe1 C22 C23 -163.4(6) . . . . ?
C24 Fe1 C22 C23 38.3(6) . . . . ?
C20 Fe1 C22 C23 81.3(6) . . . . ?
C21 C22 C23 C24 -1.1(10) . . . . ?
Fe1 C22 C23 C24 -61.3(6) . . . . ?
C21 C22 C23 Fe1 60.2(6) . . . . ?
C14 Fe1 C23 C24 -81.5(5) . . . . ?
C22 Fe1 C23 C24 117.3(8) . . . . ?
C10 Fe1 C23 C24 -47.1(9) . . . . ?
C12 Fe1 C23 C24 -164.5(4) . . . . ?
C13 Fe1 C23 C24 -123.7(4) . . . . ?
C21 Fe1 C23 C24 80.0(5) . . . . ?
C11 Fe1 C23 C24 165.3(7) . . . . ?
C20 Fe1 C23 C24 37.0(5) . . . . ?
C14 Fe1 C23 C22 161.2(5) . . . . ?
C10 Fe1 C23 C22 -164.4(6) . . . . ?
C12 Fe1 C23 C22 78.2(6) . . . . ?
C13 Fe1 C23 C22 119.1(6) . . . . ?
C21 Fe1 C23 C22 -37.3(6) . . . . ?
C11 Fe1 C23 C22 48.1(12) . . . . ?
C24 Fe1 C23 C22 -117.3(8) . . . . ?
C20 Fe1 C23 C22 -80.3(6) . . . . ?
C21 C20 C24 C23 -0.2(9) . . . . ?
Fe1 C20 C24 C23 58.8(6) . . . . ?
C21 C20 C24 Fe1 -59.0(5) . . . . ?
C22 C23 C24 C20 0.8(10) . . . . ?
Fe1 C23 C24 C20 -59.8(5) . . . . ?
C22 C23 C24 Fe1 60.6(6) . . . . ?
C23 Fe1 C24 C20 119.5(8) . . . . ?
C14 Fe1 C24 C20 -124.0(5) . . . . ?
C22 Fe1 C24 C20 80.0(6) . . . . ?
C10 Fe1 C24 C20 -81.4(6) . . . . ?
C12 Fe1 C24 C20 163.0(8) . . . . ?
C13 Fe1 C24 C20 -165.4(5) . . . . ?
C21 Fe1 C24 C20 37.0(5) . . . . ?
C11 Fe1 C24 C20 -48.8(10) . . . . ?
C14 Fe1 C24 C23 116.5(5) . . . . ?
C22 Fe1 C24 C23 -39.4(5) . . . . ?
C10 Fe1 C24 C23 159.2(5) . . . . ?
C12 Fe1 C24 C23 43.6(12) . . . . ?
C13 Fe1 C24 C23 75.2(6) . . . . ?
C21 Fe1 C24 C23 -82.5(5) . . . . ?
C11 Fe1 C24 C23 -168.2(6) . . . . ?
C20 Fe1 C24 C23 -119.5(8) . . . . ?
C43 Fe2 C30 C31 -162.6(10) . . . . ?
C42 Fe2 C30 C31 48.4(8) . . . . ?
C40 Fe2 C30 C31 122.5(4) . . . . ?
C44 Fe2 C30 C31 163.5(4) . . . . ?
C41 Fe2 C30 C31 81.6(4) . . . . ?
C32 Fe2 C30 C31 -37.4(4) . . . . ?
C34 Fe2 C30 C31 -118.1(5) . . . . ?
C33 Fe2 C30 C31 -80.9(4) . . . . ?
C43 Fe2 C30 C34 -44.5(11) . . . . ?
C42 Fe2 C30 C34 166.6(7) . . . . ?
C40 Fe2 C30 C34 -119.4(3) . . . . ?
C44 Fe2 C30 C34 -78.4(4) . . . . ?
C41 Fe2 C30 C34 -160.3(4) . . . . ?
C32 Fe2 C30 C34 80.8(3) . . . . ?
C31 Fe2 C30 C34 118.1(5) . . . . ?
C33 Fe2 C30 C34 37.3(3) . . . . ?
C43 Fe2 C30 C35 80.0(11) . . . . ?
C42 Fe2 C30 C35 -68.9(8) . . . . ?
C40 Fe2 C30 C35 5.1(5) . . . . ?
C44 Fe2 C30 C35 46.1(5) . . . . ?
C41 Fe2 C30 C35 -35.8(5) . . . . ?
C32 Fe2 C30 C35 -154.8(5) . . . . ?
C31 Fe2 C30 C35 -117.4(6) . . . . ?
C34 Fe2 C30 C35 124.5(5) . . . . ?
C33 Fe2 C30 C35 161.7(5) . . . . ?
C34 C30 C31 C32 -0.5(7) . . . . ?
C35 C30 C31 C32 -179.3(5) . . . . ?
Fe2 C30 C31 C32 59.1(4) . . . . ?
C34 C30 C31 Fe2 -59.6(4) . . . . ?
C35 C30 C31 Fe2 121.5(5) . . . . ?
C43 Fe2 C31 C32 48.1(9) . . . . ?
C42 Fe2 C31 C32 82.4(5) . . . . ?
C40 Fe2 C31 C32 162.6(4) . . . . ?
C44 Fe2 C31 C32 -168.6(8) . . . . ?
C41 Fe2 C31 C32 123.9(4) . . . . ?
C30 Fe2 C31 C32 -119.6(5) . . . . ?
C34 Fe2 C31 C32 -81.1(4) . . . . ?
C33 Fe2 C31 C32 -37.8(4) . . . . ?
C43 Fe2 C31 C30 167.8(7) . . . . ?
C42 Fe2 C31 C30 -158.0(5) . . . . ?
C40 Fe2 C31 C30 -77.7(4) . . . . ?
C44 Fe2 C31 C30 -48.9(9) . . . . ?
C41 Fe2 C31 C30 -116.4(4) . . . . ?
C32 Fe2 C31 C30 119.6(5) . . . . ?
C34 Fe2 C31 C30 38.5(3) . . . . ?
C33 Fe2 C31 C30 81.8(4) . . . . ?
C30 C31 C32 C33 1.2(7) . . . . ?
Fe2 C31 C32 C33 60.3(4) . . . . ?
C30 C31 C32 Fe2 -59.2(4) . . . . ?
C43 Fe2 C32 C33 82.6(5) . . . . ?
C42 Fe2 C32 C33 126.3(5) . . . . ?
C40 Fe2 C32 C33 -167.0(8) . . . . ?
C44 Fe2 C32 C33 52.5(8) . . . . ?
C41 Fe2 C32 C33 166.3(4) . . . . ?
C31 Fe2 C32 C33 -118.7(5) . . . . ?
C30 Fe2 C32 C33 -80.9(4) . . . . ?
C34 Fe2 C32 C33 -36.6(3) . . . . ?
C43 Fe2 C32 C31 -158.6(4) . . . . ?
C42 Fe2 C32 C31 -115.0(5) . . . . ?
C40 Fe2 C32 C31 -48.3(10) . . . . ?
C44 Fe2 C32 C31 171.2(6) . . . . ?
C41 Fe2 C32 C31 -75.0(4) . . . . ?
C30 Fe2 C32 C31 37.8(3) . . . . ?
C34 Fe2 C32 C31 82.2(3) . . . . ?
C33 Fe2 C32 C31 118.7(5) . . . . ?
C31 C32 C33 C34 -1.4(7) . . . . ?
Fe2 C32 C33 C34 58.4(4) . . . . ?
C31 C32 C33 Fe2 -59.8(4) . . . . ?
C43 Fe2 C33 C34 123.6(4) . . . . ?
C42 Fe2 C33 C34 166.7(4) . . . . ?
C40 Fe2 C33 C34 48.0(8) . . . . ?
C44 Fe2 C33 C34 81.3(4) . . . . ?
C41 Fe2 C33 C34 -160.1(9) . . . . ?
C32 Fe2 C33 C34 -120.8(5) . . . . ?
C31 Fe2 C33 C34 -82.7(3) . . . . ?
C30 Fe2 C33 C34 -38.1(3) . . . . ?
C43 Fe2 C33 C32 -115.6(4) . . . . ?
C42 Fe2 C33 C32 -72.5(5) . . . . ?
C40 Fe2 C33 C32 168.8(7) . . . . ?
C44 Fe2 C33 C32 -157.9(4) . . . . ?
C41 Fe2 C33 C32 -39.3(11) . . . . ?
C31 Fe2 C33 C32 38.1(4) . . . . ?
C30 Fe2 C33 C32 82.7(4) . . . . ?
C34 Fe2 C33 C32 120.8(5) . . . . ?
C32 C33 C34 C30 1.1(7) . . . . ?
Fe2 C33 C34 C30 59.1(4) . . . . ?
C32 C33 C34 Fe2 -58.0(4) . . . . ?
C31 C30 C34 C33 -0.4(6) . . . . ?
C35 C30 C34 C33 178.4(6) . . . . ?
Fe2 C30 C34 C33 -59.7(4) . . . . ?
C31 C30 C34 Fe2 59.3(4) . . . . ?
C35 C30 C34 Fe2 -121.9(6) . . . . ?
C43 Fe2 C34 C33 -75.7(5) . . . . ?
C42 Fe2 C34 C33 -40.2(10) . . . . ?
C40 Fe2 C34 C33 -160.5(4) . . . . ?
C44 Fe2 C34 C33 -118.3(4) . . . . ?
C41 Fe2 C34 C33 165.1(6) . . . . ?
C32 Fe2 C34 C33 36.8(4) . . . . ?
C31 Fe2 C34 C33 80.7(4) . . . . ?
C30 Fe2 C34 C33 119.2(4) . . . . ?
C43 Fe2 C34 C30 165.1(4) . . . . ?
C42 Fe2 C34 C30 -159.4(9) . . . . ?
C40 Fe2 C34 C30 80.3(4) . . . . ?
C44 Fe2 C34 C30 122.5(4) . . . . ?
C41 Fe2 C34 C30 45.9(7) . . . . ?
C32 Fe2 C34 C30 -82.5(3) . . . . ?
C31 Fe2 C34 C30 -38.6(3) . . . . ?
C33 Fe2 C34 C30 -119.2(4) . . . . ?
C31 C30 C35 C38 26.6(8) . . . . ?
C34 C30 C35 C38 -152.0(5) . . . . ?
Fe2 C30 C35 C38 114.8(5) . . . . ?
C31 C30 C35 C36 -155.1(6) . . . . ?
C34 C30 C35 C36 26.3(9) . . . . ?
Fe2 C30 C35 C36 -66.9(6) . . . . ?
C37 N31 C36 N33 172.9(5) . . . . ?
C37 N31 C36 C35 -7.3(7) . . . . ?
C38 C35 C36 N33 -174.4(5) . . . . ?
C30 C35 C36 N33 7.2(8) . . . . ?
C38 C35 C36 N31 5.8(7) . . . . ?
C30 C35 C36 N31 -172.5(5) . . . . ?
C36 N31 C37 O31 -177.3(5) . . . . ?
C36 N31 C37 N32 2.8(7) . . . . ?
C38 N32 C37 O31 -177.0(5) . . . . ?
C39 N32 C37 O31 6.4(8) . . . . ?
C38 N32 C37 N31 2.8(7) . . . . ?
C39 N32 C37 N31 -173.7(5) . . . . ?
C36 C35 C38 N32 -0.1(8) . . . . ?
C30 C35 C38 N32 178.4(5) . . . . ?
C37 N32 C38 C35 -4.2(8) . . . . ?
C39 N32 C38 C35 172.5(5) . . . . ?
C312 O32 C39 N32 -132.5(4) . . . . ?
C312 O32 C39 C310 -10.3(6) . . . . ?
C38 N32 C39 O32 46.4(6) . . . . ?
C37 N32 C39 O32 -137.1(5) . . . . ?
C38 N32 C39 C310 -71.4(7) . . . . ?
C37 N32 C39 C310 105.2(5) . . . . ?
O32 C39 C310 C311 29.8(5) . . . . ?
N32 C39 C310 C311 148.9(4) . . . . ?
C39 C310 C311 O33 85.7(5) . . . . ?
C39 C310 C311 C312 -37.2(5) . . . . ?
C39 O32 C312 C311 -13.9(6) . . . . ?
C39 O32 C312 C313 108.3(5) . . . . ?
O33 C311 C312 O32 -90.9(5) . . . . ?
C310 C311 C312 O32 31.9(5) . . . . ?
O33 C311 C312 C313 149.6(4) . . . . ?
C310 C311 C312 C313 -87.6(5) . . . . ?
O32 C312 C313 O34 172.0(4) . . . . ?
C311 C312 C313 O34 -70.7(5) . . . . ?
C43 Fe2 C40 C41 82.9(6) . . . . ?
C42 Fe2 C40 C41 37.3(5) . . . . ?
C44 Fe2 C40 C41 120.7(7) . . . . ?
C32 Fe2 C40 C41 -36.0(11) . . . . ?
C31 Fe2 C40 C41 -72.6(6) . . . . ?
C30 Fe2 C40 C41 -115.3(5) . . . . ?
C34 Fe2 C40 C41 -158.5(5) . . . . ?
C33 Fe2 C40 C41 166.6(6) . . . . ?
C43 Fe2 C40 C44 -37.8(5) . . . . ?
C42 Fe2 C40 C44 -83.4(5) . . . . ?
C41 Fe2 C40 C44 -120.7(7) . . . . ?
C32 Fe2 C40 C44 -156.8(8) . . . . ?
C31 Fe2 C40 C44 166.7(4) . . . . ?
C30 Fe2 C40 C44 123.9(4) . . . . ?
C34 Fe2 C40 C44 80.8(5) . . . . ?
C33 Fe2 C40 C44 45.9(9) . . . . ?
C44 C40 C41 C42 -0.1(9) . . . . ?
Fe2 C40 C41 C42 -59.4(6) . . . . ?
C44 C40 C41 Fe2 59.3(5) . . . . ?
C43 Fe2 C41 C40 -80.9(5) . . . . ?
C42 Fe2 C41 C40 -119.8(7) . . . . ?
C44 Fe2 C41 C40 -36.9(5) . . . . ?
C32 Fe2 C41 C40 166.4(4) . . . . ?
C31 Fe2 C41 C40 125.2(4) . . . . ?
C30 Fe2 C41 C40 82.2(5) . . . . ?
C34 Fe2 C41 C40 49.1(9) . . . . ?
C33 Fe2 C41 C40 -163.5(8) . . . . ?
C43 Fe2 C41 C42 38.9(5) . . . . ?
C40 Fe2 C41 C42 119.8(7) . . . . ?
C44 Fe2 C41 C42 82.9(5) . . . . ?
C32 Fe2 C41 C42 -73.8(5) . . . . ?
C31 Fe2 C41 C42 -115.0(5) . . . . ?
C30 Fe2 C41 C42 -158.0(4) . . . . ?
C34 Fe2 C41 C42 168.9(6) . . . . ?
C33 Fe2 C41 C42 -43.7(11) . . . . ?
C40 C41 C42 C43 0.9(9) . . . . ?
Fe2 C41 C42 C43 -58.8(6) . . . . ?
C40 C41 C42 Fe2 59.7(5) . . . . ?
C43 Fe2 C42 C41 -118.9(7) . . . . ?
C40 Fe2 C42 C41 -36.4(4) . . . . ?
C44 Fe2 C42 C41 -79.9(5) . . . . ?
C32 Fe2 C42 C41 124.5(4) . . . . ?
C31 Fe2 C42 C41 82.0(5) . . . . ?
C30 Fe2 C42 C41 47.6(9) . . . . ?
C34 Fe2 C42 C41 -164.3(8) . . . . ?
C33 Fe2 C42 C41 164.7(4) . . . . ?
C40 Fe2 C42 C43 82.5(5) . . . . ?
C44 Fe2 C42 C43 39.1(5) . . . . ?
C41 Fe2 C42 C43 118.9(7) . . . . ?
C32 Fe2 C42 C43 -116.6(5) . . . . ?
C31 Fe2 C42 C43 -159.1(5) . . . . ?
C30 Fe2 C42 C43 166.6(6) . . . . ?
C34 Fe2 C42 C43 -45.3(11) . . . . ?
C33 Fe2 C42 C43 -76.3(6) . . . . ?
C41 C42 C43 C44 -1.4(9) . . . . ?
Fe2 C42 C43 C44 -61.2(5) . . . . ?
C41 C42 C43 Fe2 59.8(6) . . . . ?
C42 Fe2 C43 C44 116.1(7) . . . . ?
C40 Fe2 C43 C44 37.2(4) . . . . ?
C41 Fe2 C43 C44 79.1(5) . . . . ?
C32 Fe2 C43 C44 -162.1(4) . . . . ?
C31 Fe2 C43 C44 163.7(6) . . . . ?
C30 Fe2 C43 C44 -44.1(13) . . . . ?
C34 Fe2 C43 C44 -78.5(5) . . . . ?
C33 Fe2 C43 C44 -119.6(5) . . . . ?
C40 Fe2 C43 C42 -78.9(6) . . . . ?
C44 Fe2 C43 C42 -116.1(7) . . . . ?
C41 Fe2 C43 C42 -37.0(5) . . . . ?
C32 Fe2 C43 C42 81.7(6) . . . . ?
C31 Fe2 C43 C42 47.5(10) . . . . ?
C30 Fe2 C43 C42 -160.2(9) . . . . ?
C34 Fe2 C43 C42 165.4(5) . . . . ?
C33 Fe2 C43 C42 124.3(5) . . . . ?
C41 C40 C44 C43 -0.8(8) . . . . ?
Fe2 C40 C44 C43 59.0(5) . . . . ?
C41 C40 C44 Fe2 -59.8(5) . . . . ?
C42 C43 C44 C40 1.3(8) . . . . ?
Fe2 C43 C44 C40 -59.5(5) . . . . ?
C42 C43 C44 Fe2 60.7(5) . . . . ?
C43 Fe2 C44 C40 119.3(7) . . . . ?
C42 Fe2 C44 C40 79.1(5) . . . . ?
C41 Fe2 C44 C40 35.9(5) . . . . ?
C32 Fe2 C44 C40 161.1(6) . . . . ?
C31 Fe2 C44 C40 -37.8(10) . . . . ?
C30 Fe2 C44 C40 -75.6(5) . . . . ?
C34 Fe2 C44 C40 -118.7(4) . . . . ?
C33 Fe2 C44 C40 -161.2(4) . . . . ?
C42 Fe2 C44 C43 -40.2(6) . . . . ?
C40 Fe2 C44 C43 -119.3(7) . . . . ?
C41 Fe2 C44 C43 -83.5(6) . . . . ?
C32 Fe2 C44 C43 41.8(9) . . . . ?
C31 Fe2 C44 C43 -157.2(8) . . . . ?
C30 Fe2 C44 C43 165.1(5) . . . . ?
C34 Fe2 C44 C43 122.0(5) . . . . ?
C33 Fe2 C44 C43 79.5(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.71
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.073