# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is (c) The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2006

data_global
_journal_name_full               'New J.Chem.(Nouv.J.Chim.)'

_journal_coden_Cambridge         0440

_publ_contact_author_name        'Janusz Zakrzewski'
_publ_contact_author_address     
;
Department of Organic Chemistry
University of Lodz
Narutowicza 68
Lodz
90-136PL
POLAND
;

_publ_contact_author_email       JANZAK@UNI.LODZ.PL

_publ_section_title              
;
Aryl(ferrocenyl)-capped
ethenylazaferrocenes:synthesis, structure and electrochemistry
;
loop_
_publ_author_name
'Janusz Zakrzewski'
'Slawomir Domagala'
'Konrad Kowalski'
'Marcin Palusiak'

#------------------ SECTION 2. COMPOUND(S) DETAILS -------------------------#

data_kk
_database_code_depnum_ccdc_archive 'CCDC 293101'

_audit_creation_date             2005-07-11T11:37:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#------------------ CHEMICAL INFORMATION ------------------------------------#

_chemical_formula_moiety         'C28 H23 Fe2 N O5 W'
_chemical_formula_sum            'C28 H23 Fe2 N O5 W'
_chemical_formula_weight         749.02
_chemical_name_systematic        ?
_chemical_name_common            ?

#------------------ UNIT CELL INFORMATION -----------------------------------#

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P bca'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

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

_cell_length_a                   17.771(4)
_cell_length_b                   24.755(3)
_cell_length_c                   12.338(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5428(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      25.92

#------------------ CRYSTAL INFORMATION -------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2912
_exptl_absorpt_coefficient_mu    5.321
_exptl_absorpt_correction_type   none

#------------------ DATA COLLECTION INFORMATION -----------------------------#

_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigacu AFC5S'
_diffrn_standards_number         3
_diffrn_standards_interval_count 150
_diffrn_standards_decay_%        0.2

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 -2 -2
0 -4 -1
-2 -3 -1

_diffrn_reflns_number            5025
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.6
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_full        25.5
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_reflns_number_total             5025
_reflns_number_gt                2495
_reflns_threshold_expression     >2sigma(I)

#------------------ COMPUTER PROGRAMS USED ----------------------------------#

_computing_data_collection       
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1989)
;
_computing_cell_refinement       
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1989)
;
_computing_data_reduction        
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1989)
;
_computing_structure_solution    'SIR-97 (Altomare, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'

#------------------ REFINEMENT INFORMATION ----------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
w=1/[\s^2^(Fo^2^)+(0.1336P)^2^] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_expression 
;
Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
;
_refine_ls_extinction_coef       0.00161(19)
_refine_ls_number_reflns         5025
_refine_ls_number_parameters     337
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0671
_refine_ls_wR_factor_ref         0.1969
_refine_ls_goodness_of_fit_ref   0.93
_refine_ls_restrained_S_all      0.93
_refine_ls_shift/su_max          0
_refine_diff_density_max         2.949
_refine_diff_density_min         -3.621

#------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------#

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 0 '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 0.006 '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'
W W -0.849 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
W1 W 0.32955(3) 0.30437(2) 0.15914(4) 0.0593(3) Uani 1 d . . .
Fe1 Fe 0.21467(9) 0.41054(6) 0.32947(13) 0.0450(4) Uani 1 d . . .
Fe2 Fe 0.46405(9) 0.60311(7) 0.28812(14) 0.0492(5) Uani 1 d . . .
C10 C 0.2766(7) 0.5131(5) 0.2046(12) 0.060(3) Uani 1 d . . .
H10 H 0.3052 0.4995 0.1477 0.073 Uiso 1 calc R . .
C11 C 0.2980(6) 0.5588(5) 0.2490(10) 0.052(3) Uani 1 d . . .
H11 H 0.2702 0.5725 0.3067 0.063 Uiso 1 calc R . .
N1A N 0.2891(5) 0.3486(4) 0.3101(7) 0.044(2) Uani 1 d . . .
C2A C 0.3247(6) 0.3931(5) 0.3648(10) 0.049(3) Uani 1 d . . .
C3A C 0.2853(9) 0.4029(5) 0.4600(10) 0.073(4) Uani 1 d . . .
H3A H 0.2962 0.4297 0.5105 0.087 Uiso 1 calc R . .
C4A C 0.2256(8) 0.3650(5) 0.4668(11) 0.067(4) Uani 1 d . . .
H4A H 0.191 0.3623 0.523 0.08 Uiso 1 calc R . .
C5A C 0.2278(7) 0.3320(5) 0.3729(11) 0.059(3) Uani 1 d . . .
C1B C 0.1778(6) 0.4382(5) 0.1816(10) 0.053(3) Uani 1 d . . .
H1B H 0.1936 0.4256 0.1144 0.064 Uiso 1 calc R . .
C2B C 0.2097(6) 0.4821(4) 0.2395(9) 0.047(3) Uani 1 d . . .
C3B C 0.1682(8) 0.4852(6) 0.3395(11) 0.071(4) Uani 1 d . . .
H3B H 0.1767 0.5094 0.3959 0.085 Uiso 1 calc R . .
C4B C 0.1124(7) 0.4447(6) 0.3364(12) 0.068(4) Uani 1 d . . .
H4B H 0.0771 0.4382 0.3905 0.082 Uiso 1 calc R . .
C5B C 0.1181(8) 0.4172(6) 0.2434(13) 0.072(4) Uani 1 d . . .
H5B H 0.0873 0.3885 0.2228 0.086 Uiso 1 calc R . .
C1C C 0.3653(8) 0.5895(5) 0.2106(10) 0.060(3) Uani 1 d . . .
C2C C 0.4250(8) 0.5709(6) 0.1489(10) 0.065(3) Uani 1 d . . .
H2C H 0.4334 0.5356 0.126 0.078 Uiso 1 calc R . .
C3C C 0.4709(10) 0.6168(7) 0.1279(12) 0.087(5) Uani 1 d . . .
H3C H 0.5147 0.6171 0.0867 0.104 Uiso 1 calc R . .
C5C C 0.3755(9) 0.6463(5) 0.2301(15) 0.082(5) Uani 1 d . . .
H5C H 0.3437 0.6684 0.2704 0.099 Uiso 1 calc R . .
C4C C 0.4384(11) 0.6619(6) 0.1803(15) 0.092(5) Uani 1 d . . .
H4C H 0.4578 0.6968 0.1801 0.11 Uiso 1 calc R . .
C1D C 0.4618(7) 0.5647(6) 0.4326(10) 0.067(4) Uani 1 d . . .
H1D H 0.4214 0.5448 0.4593 0.081 Uiso 1 calc R . .
C2D C 0.5216(8) 0.5452(6) 0.3707(10) 0.064(3) Uani 1 d . . .
H2D H 0.529 0.5093 0.3512 0.077 Uiso 1 calc R . .
C3D C 0.5680(7) 0.5877(7) 0.3432(12) 0.081(4) Uani 1 d . . .
H3D H 0.6104 0.5859 0.2993 0.097 Uiso 1 calc R . .
C4D C 0.5408(8) 0.6325(6) 0.3916(13) 0.076(4) Uani 1 d . . .
H4D H 0.563 0.6665 0.3888 0.091 Uiso 1 calc R . .
C5D C 0.4744(9) 0.6201(6) 0.4464(12) 0.078(4) Uani 1 d . . .
H5D H 0.4442 0.6441 0.4849 0.093 Uiso 1 calc R . .
C21 C 0.3937(7) 0.4179(5) 0.3258(12) 0.072(4) Uani 1 d . . .
H212 H 0.401 0.452 0.3615 0.109 Uiso 1 calc R . .
H213 H 0.3902 0.4236 0.249 0.109 Uiso 1 calc R . .
H211 H 0.4356 0.3946 0.3413 0.109 Uiso 1 calc R . .
C51 C 0.1786(8) 0.2860(7) 0.3574(15) 0.091(5) Uani 1 d . . .
H513 H 0.2043 0.2536 0.3787 0.136 Uiso 1 calc R . .
H512 H 0.1647 0.2835 0.2824 0.136 Uiso 1 calc R . .
H511 H 0.1342 0.2904 0.4008 0.136 Uiso 1 calc R . .
C100 C 0.3492(13) 0.3758(8) 0.0785(12) 0.122(8) Uani 1 d . . .
O100 O 0.3574(12) 0.4101(6) 0.0250(13) 0.191(10) Uani 1 d . . .
C200 C 0.2241(10) 0.3019(7) 0.0983(16) 0.117(8) Uani 1 d . . .
O200 O 0.1649(8) 0.2987(7) 0.0601(15) 0.193(10) Uani 1 d . . .
C300 C 0.3153(7) 0.2297(6) 0.2295(14) 0.071(4) Uani 1 d . . .
O300 O 0.3095(7) 0.1861(4) 0.2566(16) 0.122(5) Uani 1 d . . .
C400 C 0.4364(6) 0.3030(5) 0.2080(17) 0.081(5) Uani 1 d . . .
O400 O 0.4955(7) 0.3008(4) 0.2415(16) 0.128(6) Uani 1 d . . .
C500 C 0.3687(12) 0.2651(7) 0.0275(13) 0.104(6) Uani 1 d . . .
O500 O 0.3888(10) 0.2438(6) -0.0474(9) 0.149(7) Uani 1 d . . .

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
W1 0.0716(4) 0.0610(4) 0.0453(3) -0.0031(3) -0.0023(3) 0.0272(2)
Fe1 0.0428(9) 0.0449(9) 0.0473(9) -0.0029(7) -0.0033(7) 0.0069(7)
Fe2 0.0477(10) 0.0458(9) 0.0541(10) 0.0013(8) -0.0040(8) 0.0019(7)
C10 0.052(7) 0.041(7) 0.088(9) 0.019(7) -0.019(7) -0.002(5)
C11 0.040(6) 0.049(7) 0.068(8) 0.008(6) -0.007(6) 0.003(5)
N1A 0.039(5) 0.051(5) 0.042(5) -0.001(4) -0.001(4) 0.016(4)
C2A 0.035(6) 0.048(6) 0.064(8) -0.017(5) -0.016(5) 0.008(5)
C3A 0.114(12) 0.059(8) 0.044(7) -0.021(7) -0.024(8) 0.031(8)
C4A 0.080(10) 0.071(9) 0.048(8) 0.020(7) 0.012(7) 0.022(8)
C5A 0.054(7) 0.056(7) 0.065(8) 0.009(6) 0.016(6) 0.013(6)
C1B 0.046(7) 0.057(7) 0.057(7) 0.006(6) -0.008(6) 0.005(5)
C2B 0.049(7) 0.042(6) 0.050(7) -0.004(5) -0.007(5) 0.017(5)
C3B 0.090(11) 0.056(8) 0.067(9) -0.011(7) -0.002(8) 0.033(7)
C4B 0.042(6) 0.071(9) 0.092(11) 0.003(8) 0.002(8) 0.013(6)
C5B 0.045(7) 0.069(9) 0.101(12) 0.012(9) -0.021(7) 0.010(7)
C1C 0.071(8) 0.046(7) 0.064(8) 0.008(6) -0.032(7) 0.016(6)
C2C 0.065(8) 0.071(9) 0.059(8) -0.007(7) -0.006(7) 0.004(7)
C3C 0.086(11) 0.124(15) 0.051(8) 0.023(9) 0.003(8) -0.045(10)
C5C 0.062(9) 0.047(8) 0.138(15) 0.023(9) -0.030(10) -0.002(7)
C4C 0.126(15) 0.052(9) 0.098(12) 0.015(9) -0.035(11) -0.010(10)
C1D 0.059(8) 0.088(10) 0.055(8) 0.008(7) 0.001(7) -0.009(7)
C2D 0.066(8) 0.059(8) 0.066(9) 0.018(7) -0.006(7) 0.003(7)
C3D 0.039(7) 0.108(12) 0.096(11) 0.005(10) -0.005(8) 0.010(7)
C4D 0.070(10) 0.071(10) 0.087(11) -0.006(9) -0.005(8) -0.009(8)
C5D 0.088(11) 0.073(9) 0.073(10) -0.030(8) -0.010(8) 0.033(8)
C21 0.053(8) 0.060(8) 0.104(12) -0.008(8) -0.023(8) 0.008(6)
C51 0.074(10) 0.070(9) 0.128(16) 0.005(10) 0.027(9) -0.016(8)
C100 0.21(2) 0.113(14) 0.048(9) 0.019(9) 0.072(12) 0.070(14)
O100 0.32(2) 0.115(11) 0.139(13) 0.086(11) 0.121(15) 0.103(13)
C200 0.097(13) 0.125(15) 0.129(16) -0.056(12) -0.074(12) 0.078(11)
O200 0.142(13) 0.25(2) 0.190(17) -0.119(14) -0.119(13) 0.122(13)
C300 0.049(8) 0.052(8) 0.111(13) 0.002(8) -0.007(8) 0.013(6)
O300 0.094(8) 0.040(6) 0.231(18) -0.002(8) 0.013(10) -0.004(5)
C400 0.012(5) 0.053(8) 0.178(16) 0.004(9) -0.008(7) 0.000(5)
O400 0.064(8) 0.080(8) 0.241(19) 0.000(9) 0.019(9) -0.006(6)
C500 0.153(16) 0.103(13) 0.056(10) -0.003(9) -0.005(11) 0.069(13)
O500 0.234(17) 0.159(12) 0.053(7) -0.020(7) 0.012(9) 0.111(12)

#------------------ MOLECULAR GEOMETRY --------------------------------------#

_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.
;
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
W1 C400 1.992(11) . ?
W1 C500 2.017(17) . ?
W1 C200 2.019(15) . ?
W1 C300 2.057(15) . ?
W1 C100 2.058(19) . ?
W1 N1A 2.277(9) . ?
Fe1 C4B 2.007(13) . ?
Fe1 C5B 2.025(13) . ?
Fe1 C3B 2.028(12) . ?
Fe1 C5A 2.031(13) . ?
Fe1 N1A 2.039(8) . ?
Fe1 C4A 2.044(12) . ?
Fe1 C2A 2.049(10) . ?
Fe1 C3A 2.051(13) . ?
Fe1 C1B 2.056(12) . ?
Fe1 C2B 2.091(11) . ?
Fe2 C3D 2.005(13) . ?
Fe2 C4D 2.005(14) . ?
Fe2 C5D 2.007(14) . ?
Fe2 C3C 2.010(14) . ?
Fe2 C2C 2.016(12) . ?
Fe2 C1D 2.020(13) . ?
Fe2 C4C 2.023(15) . ?
Fe2 C1C 2.027(12) . ?
Fe2 C5C 2.033(13) . ?
Fe2 C2D 2.034(12) . ?
C10 C11 1.312(15) . ?
C10 C2B 1.480(16) . ?
C10 H10 0.93 . ?
C11 C1C 1.493(17) . ?
C11 H11 0.93 . ?
N1A C5A 1.398(14) . ?
N1A C2A 1.438(14) . ?
C2A C3A 1.389(17) . ?
C2A C21 1.454(17) . ?
C3A C4A 1.420(19) . ?
C3A H3A 0.93 . ?
C4A C5A 1.418(17) . ?
C4A H4A 0.93 . ?
C5A C51 1.45(2) . ?
C1B C5B 1.407(17) . ?
C1B C2B 1.418(16) . ?
C1B H1B 0.93 . ?
C2B C3B 1.439(16) . ?
C3B C4B 1.411(19) . ?
C3B H3B 0.93 . ?
C4B C5B 1.338(18) . ?
C4B H4B 0.93 . ?
C5B H5B 0.93 . ?
C1C C2C 1.385(18) . ?
C1C C5C 1.440(17) . ?
C2C C3C 1.422(19) . ?
C2C H2C 0.93 . ?
C3C C4C 1.41(2) . ?
C3C H3C 0.93 . ?
C5C C4C 1.33(2) . ?
C5C H5C 0.93 . ?
C4C H4C 0.93 . ?
C1D C2D 1.395(17) . ?
C1D C5D 1.401(19) . ?
C1D H1D 0.93 . ?
C2D C3D 1.379(19) . ?
C2D H2D 0.93 . ?
C3D C4D 1.35(2) . ?
C3D H3D 0.93 . ?
C4D C5D 1.39(2) . ?
C4D H4D 0.93 . ?
C5D H5D 0.93 . ?
C21 H212 0.96 . ?
C21 H213 0.96 . ?
C21 H211 0.96 . ?
C51 H513 0.96 . ?
C51 H512 0.96 . ?
C51 H511 0.96 . ?
C100 O100 1.086(19) . ?
C200 O200 1.157(18) . ?
C300 O300 1.135(16) . ?
C400 O400 1.130(18) . ?
C500 O500 1.123(17) . ?

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
C400 W1 C500 84.7(8) . . ?
C400 W1 C200 175.0(7) . . ?
C500 W1 C200 90.4(7) . . ?
C400 W1 C300 88.5(5) . . ?
C500 W1 C300 87.1(7) . . ?
C200 W1 C300 90.9(7) . . ?
C400 W1 C100 90.0(8) . . ?
C500 W1 C100 88.1(6) . . ?
C200 W1 C100 90.2(9) . . ?
C300 W1 C100 175.0(6) . . ?
C400 W1 N1A 93.5(6) . . ?
C500 W1 N1A 178.2(6) . . ?
C200 W1 N1A 91.4(6) . . ?
C300 W1 N1A 92.8(5) . . ?
C100 W1 N1A 92.1(4) . . ?
C4B Fe1 C5B 38.8(5) . . ?
C4B Fe1 C3B 41.0(5) . . ?
C5B Fe1 C3B 67.3(6) . . ?
C4B Fe1 C5A 119.8(6) . . ?
C5B Fe1 C5A 108.3(6) . . ?
C3B Fe1 C5A 154.6(5) . . ?
C4B Fe1 N1A 155.4(5) . . ?
C5B Fe1 N1A 123.3(5) . . ?
C3B Fe1 N1A 163.0(5) . . ?
C5A Fe1 N1A 40.2(4) . . ?
C4B Fe1 C4A 106.5(6) . . ?
C5B Fe1 C4A 124.0(6) . . ?
C3B Fe1 C4A 119.4(5) . . ?
C5A Fe1 C4A 40.7(5) . . ?
N1A Fe1 C4A 67.7(4) . . ?
C4B Fe1 C2A 160.8(6) . . ?
C5B Fe1 C2A 159.6(6) . . ?
C3B Fe1 C2A 124.6(5) . . ?
C5A Fe1 C2A 68.4(5) . . ?
N1A Fe1 C2A 41.2(4) . . ?
C4A Fe1 C2A 67.5(5) . . ?
C4B Fe1 C3A 124.1(6) . . ?
C5B Fe1 C3A 159.7(7) . . ?
C3B Fe1 C3A 106.5(5) . . ?
C5A Fe1 C3A 68.5(6) . . ?
N1A Fe1 C3A 68.0(4) . . ?
C4A Fe1 C3A 40.6(5) . . ?
C2A Fe1 C3A 39.6(5) . . ?
C4B Fe1 C1B 67.0(5) . . ?
C5B Fe1 C1B 40.3(5) . . ?
C3B Fe1 C1B 67.7(5) . . ?
C5A Fe1 C1B 126.2(5) . . ?
N1A Fe1 C1B 110.7(4) . . ?
C4A Fe1 C1B 161.7(6) . . ?
C2A Fe1 C1B 124.3(5) . . ?
C3A Fe1 C1B 157.3(6) . . ?
C4B Fe1 C2B 68.1(5) . . ?
C5B Fe1 C2B 67.5(5) . . ?
C3B Fe1 C2B 40.9(5) . . ?
C5A Fe1 C2B 162.9(5) . . ?
N1A Fe1 C2B 127.0(4) . . ?
C4A Fe1 C2B 155.6(5) . . ?
C2A Fe1 C2B 109.4(5) . . ?
C3A Fe1 C2B 121.4(5) . . ?
C1B Fe1 C2B 40.0(4) . . ?
C3D Fe2 C4D 39.3(6) . . ?
C3D Fe2 C5D 68.0(6) . . ?
C4D Fe2 C5D 40.7(6) . . ?
C3D Fe2 C3C 108.1(7) . . ?
C4D Fe2 C3C 121.6(6) . . ?
C5D Fe2 C3C 156.5(7) . . ?
C3D Fe2 C2C 122.1(6) . . ?
C4D Fe2 C2C 156.9(6) . . ?
C5D Fe2 C2C 160.7(6) . . ?
C3C Fe2 C2C 41.4(5) . . ?
C3D Fe2 C1D 68.3(6) . . ?
C4D Fe2 C1D 67.8(6) . . ?
C5D Fe2 C1D 40.7(5) . . ?
C3C Fe2 C1D 161.5(7) . . ?
C2C Fe2 C1D 124.0(6) . . ?
C3D Fe2 C4C 124.5(7) . . ?
C4D Fe2 C4C 108.1(7) . . ?
C5D Fe2 C4C 120.6(7) . . ?
C3C Fe2 C4C 41.0(7) . . ?
C2C Fe2 C4C 69.3(6) . . ?
C1D Fe2 C4C 156.0(7) . . ?
C3D Fe2 C1C 157.8(6) . . ?
C4D Fe2 C1C 161.8(6) . . ?
C5D Fe2 C1C 125.0(6) . . ?
C3C Fe2 C1C 67.5(6) . . ?
C2C Fe2 C1C 40.0(5) . . ?
C1D Fe2 C1C 108.7(5) . . ?
C4C Fe2 C1C 67.3(6) . . ?
C3D Fe2 C5C 158.8(6) . . ?
C4D Fe2 C5C 124.0(6) . . ?
C5D Fe2 C5C 107.7(7) . . ?
C3C Fe2 C5C 67.1(8) . . ?
C2C Fe2 C5C 69.0(6) . . ?
C1D Fe2 C5C 122.9(7) . . ?
C4C Fe2 C5C 38.3(6) . . ?
C1C Fe2 C5C 41.5(5) . . ?
C3D Fe2 C2D 39.9(6) . . ?
C4D Fe2 C2D 66.1(6) . . ?
C5D Fe2 C2D 67.3(5) . . ?
C3C Fe2 C2D 125.5(7) . . ?
C2C Fe2 C2D 108.8(6) . . ?
C1D Fe2 C2D 40.2(5) . . ?
C4C Fe2 C2D 161.6(7) . . ?
C1C Fe2 C2D 123.7(5) . . ?
C5C Fe2 C2D 159.5(6) . . ?
C11 C10 C2B 124.0(13) . . ?
C11 C10 H10 118 . . ?
C2B C10 H10 118 . . ?
C10 C11 C1C 122.5(12) . . ?
C10 C11 H11 118.7 . . ?
C1C C11 H11 118.7 . . ?
C5A N1A C2A 107.9(10) . . ?
C5A N1A Fe1 69.6(6) . . ?
C2A N1A Fe1 69.8(5) . . ?
C5A N1A W1 123.9(8) . . ?
C2A N1A W1 127.8(7) . . ?
Fe1 N1A W1 131.5(4) . . ?
C3A C2A N1A 108.0(11) . . ?
C3A C2A C21 129.1(12) . . ?
N1A C2A C21 122.7(10) . . ?
C3A C2A Fe1 70.3(7) . . ?
N1A C2A Fe1 69.0(5) . . ?
C21 C2A Fe1 130.2(9) . . ?
C2A C3A C4A 108.1(11) . . ?
C2A C3A Fe1 70.1(7) . . ?
C4A C3A Fe1 69.5(8) . . ?
C2A C3A H3A 126 . . ?
C4A C3A H3A 126 . . ?
Fe1 C3A H3A 126 . . ?
C5A C4A C3A 108.2(12) . . ?
C5A C4A Fe1 69.1(7) . . ?
C3A C4A Fe1 69.9(7) . . ?
C5A C4A H4A 125.9 . . ?
C3A C4A H4A 125.9 . . ?
Fe1 C4A H4A 126.6 . . ?
N1A C5A C4A 107.8(12) . . ?
N1A C5A C51 128.9(12) . . ?
C4A C5A C51 123.0(13) . . ?
N1A C5A Fe1 70.2(6) . . ?
C4A C5A Fe1 70.1(7) . . ?
C51 C5A Fe1 130.4(11) . . ?
C5B C1B C2B 108.2(12) . . ?
C5B C1B Fe1 68.7(7) . . ?
C2B C1B Fe1 71.4(7) . . ?
C5B C1B H1B 125.9 . . ?
C2B C1B H1B 125.9 . . ?
Fe1 C1B H1B 125.6 . . ?
C1B C2B C3B 105.6(11) . . ?
C1B C2B C10 124.9(11) . . ?
C3B C2B C10 129.2(12) . . ?
C1B C2B Fe1 68.7(6) . . ?
C3B C2B Fe1 67.2(7) . . ?
C10 C2B Fe1 124.1(7) . . ?
C4B C3B C2B 107.3(12) . . ?
C4B C3B Fe1 68.7(7) . . ?
C2B C3B Fe1 71.9(6) . . ?
C4B C3B H3B 126.3 . . ?
C2B C3B H3B 126.3 . . ?
Fe1 C3B H3B 124.6 . . ?
C5B C4B C3B 109.4(13) . . ?
C5B C4B Fe1 71.4(8) . . ?
C3B C4B Fe1 70.3(7) . . ?
C5B C4B H4B 125.3 . . ?
C3B C4B H4B 125.3 . . ?
Fe1 C4B H4B 124.6 . . ?
C4B C5B C1B 109.4(13) . . ?
C4B C5B Fe1 69.9(8) . . ?
C1B C5B Fe1 71.0(7) . . ?
C4B C5B H5B 125.3 . . ?
C1B C5B H5B 125.3 . . ?
Fe1 C5B H5B 125.4 . . ?
C2C C1C C5C 108.6(13) . . ?
C2C C1C C11 128.3(11) . . ?
C5C C1C C11 123.1(13) . . ?
C2C C1C Fe2 69.5(8) . . ?
C5C C1C Fe2 69.4(7) . . ?
C11 C1C Fe2 128.9(8) . . ?
C1C C2C C3C 106.0(13) . . ?
C1C C2C Fe2 70.4(7) . . ?
C3C C2C Fe2 69.1(8) . . ?
C1C C2C H2C 127 . . ?
C3C C2C H2C 127 . . ?
Fe2 C2C H2C 125.1 . . ?
C4C C3C C2C 108.2(14) . . ?
C4C C3C Fe2 70.0(9) . . ?
C2C C3C Fe2 69.6(7) . . ?
C4C C3C H3C 125.9 . . ?
C2C C3C H3C 125.9 . . ?
Fe2 C3C H3C 126.1 . . ?
C4C C5C C1C 108.2(15) . . ?
C4C C5C Fe2 70.4(9) . . ?
C1C C5C Fe2 69.0(7) . . ?
C4C C5C H5C 125.9 . . ?
C1C C5C H5C 125.9 . . ?
Fe2 C5C H5C 126.2 . . ?
C5C C4C C3C 109.0(14) . . ?
C5C C4C Fe2 71.2(9) . . ?
C3C C4C Fe2 69.0(8) . . ?
C5C C4C H4C 125.5 . . ?
C3C C4C H4C 125.5 . . ?
Fe2 C4C H4C 125.9 . . ?
C2D C1D C5D 106.5(12) . . ?
C2D C1D Fe2 70.4(7) . . ?
C5D C1D Fe2 69.1(8) . . ?
C2D C1D H1D 126.8 . . ?
C5D C1D H1D 126.8 . . ?
Fe2 C1D H1D 125.3 . . ?
C3D C2D C1D 109.1(13) . . ?
C3D C2D Fe2 68.9(8) . . ?
C1D C2D Fe2 69.3(8) . . ?
C3D C2D H2D 125.5 . . ?
C1D C2D H2D 125.5 . . ?
Fe2 C2D H2D 127.9 . . ?
C4D C3D C2D 107.7(14) . . ?
C4D C3D Fe2 70.4(8) . . ?
C2D C3D Fe2 71.2(8) . . ?
C4D C3D H3D 126.1 . . ?
C2D C3D H3D 126.1 . . ?
Fe2 C3D H3D 123.9 . . ?
C3D C4D C5D 109.7(14) . . ?
C3D C4D Fe2 70.3(8) . . ?
C5D C4D Fe2 69.7(8) . . ?
C3D C4D H4D 125.1 . . ?
C5D C4D H4D 125.1 . . ?
Fe2 C4D H4D 126.4 . . ?
C4D C5D C1D 106.9(12) . . ?
C4D C5D Fe2 69.6(9) . . ?
C1D C5D Fe2 70.2(8) . . ?
C4D C5D H5D 126.5 . . ?
C1D C5D H5D 126.5 . . ?
Fe2 C5D H5D 125.3 . . ?
C2A C21 H212 109.5 . . ?
C2A C21 H213 109.5 . . ?
H212 C21 H213 109.5 . . ?
C2A C21 H211 109.5 . . ?
H212 C21 H211 109.5 . . ?
H213 C21 H211 109.5 . . ?
C5A C51 H513 109.5 . . ?
C5A C51 H512 109.5 . . ?
H513 C51 H512 109.5 . . ?
C5A C51 H511 109.5 . . ?
H513 C51 H511 109.5 . . ?
H512 C51 H511 109.5 . . ?
O100 C100 W1 171(2) . . ?
O200 C200 W1 176.8(15) . . ?
O300 C300 W1 171.9(16) . . ?
O400 C400 W1 175.8(18) . . ?
O500 C500 W1 178.1(15) . . ?

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
C2B C10 C11 C1C -179.1(10) . . . . ?
C4B Fe1 N1A C5A -42.5(15) . . . . ?
C5B Fe1 N1A C5A -78.7(9) . . . . ?
C3B Fe1 N1A C5A 156.6(16) . . . . ?
C4A Fe1 N1A C5A 38.3(8) . . . . ?
C2A Fe1 N1A C5A 119.1(10) . . . . ?
C3A Fe1 N1A C5A 82.3(8) . . . . ?
C1B Fe1 N1A C5A -122.0(8) . . . . ?
C2B Fe1 N1A C5A -164.2(7) . . . . ?
C4B Fe1 N1A C2A -161.6(12) . . . . ?
C5B Fe1 N1A C2A 162.2(8) . . . . ?
C3B Fe1 N1A C2A 37.5(18) . . . . ?
C5A Fe1 N1A C2A -119.1(10) . . . . ?
C4A Fe1 N1A C2A -80.8(8) . . . . ?
C3A Fe1 N1A C2A -36.8(8) . . . . ?
C1B Fe1 N1A C2A 118.9(7) . . . . ?
C2B Fe1 N1A C2A 76.7(8) . . . . ?
C4B Fe1 N1A W1 75.3(14) . . . . ?
C5B Fe1 N1A W1 39.1(8) . . . . ?
C3B Fe1 N1A W1 -85.6(17) . . . . ?
C5A Fe1 N1A W1 117.8(10) . . . . ?
C4A Fe1 N1A W1 156.1(8) . . . . ?
C2A Fe1 N1A W1 -123.1(9) . . . . ?
C3A Fe1 N1A W1 -159.9(8) . . . . ?
C1B Fe1 N1A W1 -4.3(7) . . . . ?
C2B Fe1 N1A W1 -46.4(8) . . . . ?
C400 W1 N1A C5A -130.2(9) . . . . ?
C500 W1 N1A C5A -126(19) . . . . ?
C200 W1 N1A C5A 49.5(10) . . . . ?
C300 W1 N1A C5A -41.5(9) . . . . ?
C100 W1 N1A C5A 139.7(10) . . . . ?
C400 W1 N1A C2A 42.0(9) . . . . ?
C500 W1 N1A C2A 46(19) . . . . ?
C200 W1 N1A C2A -138.4(10) . . . . ?
C300 W1 N1A C2A 130.7(9) . . . . ?
C100 W1 N1A C2A -48.1(11) . . . . ?
C400 W1 N1A Fe1 137.8(7) . . . . ?
C500 W1 N1A Fe1 142(19) . . . . ?
C200 W1 N1A Fe1 -42.5(8) . . . . ?
C300 W1 N1A Fe1 -133.4(6) . . . . ?
C100 W1 N1A Fe1 47.8(9) . . . . ?
C5A N1A C2A C3A 0.2(12) . . . . ?
Fe1 N1A C2A C3A 59.6(8) . . . . ?
W1 N1A C2A C3A -172.9(7) . . . . ?
C5A N1A C2A C21 175.5(11) . . . . ?
Fe1 N1A C2A C21 -125.1(12) . . . . ?
W1 N1A C2A C21 2.4(15) . . . . ?
C5A N1A C2A Fe1 -59.4(7) . . . . ?
W1 N1A C2A Fe1 127.5(7) . . . . ?
C4B Fe1 C2A C3A 37(2) . . . . ?
C5B Fe1 C2A C3A -166.5(15) . . . . ?
C3B Fe1 C2A C3A 73.1(10) . . . . ?
C5A Fe1 C2A C3A -82.0(9) . . . . ?
N1A Fe1 C2A C3A -119.4(11) . . . . ?
C4A Fe1 C2A C3A -38.0(8) . . . . ?
C1B Fe1 C2A C3A 158.1(8) . . . . ?
C2B Fe1 C2A C3A 116.1(8) . . . . ?
C4B Fe1 C2A N1A 156.5(15) . . . . ?
C5B Fe1 C2A N1A -47.1(18) . . . . ?
C3B Fe1 C2A N1A -167.5(7) . . . . ?
C5A Fe1 C2A N1A 37.3(6) . . . . ?
C4A Fe1 C2A N1A 81.4(7) . . . . ?
C3A Fe1 C2A N1A 119.4(11) . . . . ?
C1B Fe1 C2A N1A -82.6(8) . . . . ?
C2B Fe1 C2A N1A -124.5(6) . . . . ?
C4B Fe1 C2A C21 -88(2) . . . . ?
C5B Fe1 C2A C21 69(2) . . . . ?
C3B Fe1 C2A C21 -51.9(14) . . . . ?
C5A Fe1 C2A C21 153.0(13) . . . . ?
N1A Fe1 C2A C21 115.7(14) . . . . ?
C4A Fe1 C2A C21 -162.9(13) . . . . ?
C3A Fe1 C2A C21 -125.0(15) . . . . ?
C1B Fe1 C2A C21 33.1(13) . . . . ?
C2B Fe1 C2A C21 -8.9(13) . . . . ?
N1A C2A C3A C4A 0.5(13) . . . . ?
C21 C2A C3A C4A -174.4(12) . . . . ?
Fe1 C2A C3A C4A 59.3(9) . . . . ?
N1A C2A C3A Fe1 -58.8(7) . . . . ?
C21 C2A C3A Fe1 126.3(13) . . . . ?
C4B Fe1 C3A C2A -166.1(8) . . . . ?
C5B Fe1 C3A C2A 166.4(14) . . . . ?
C3B Fe1 C3A C2A -124.7(8) . . . . ?
C5A Fe1 C3A C2A 81.6(8) . . . . ?
N1A Fe1 C3A C2A 38.2(7) . . . . ?
C4A Fe1 C3A C2A 119.2(11) . . . . ?
C1B Fe1 C3A C2A -53.1(16) . . . . ?
C2B Fe1 C3A C2A -82.7(8) . . . . ?
C4B Fe1 C3A C4A 74.7(9) . . . . ?
C5B Fe1 C3A C4A 47.2(18) . . . . ?
C3B Fe1 C3A C4A 116.1(8) . . . . ?
C5A Fe1 C3A C4A -37.5(7) . . . . ?
N1A Fe1 C3A C4A -80.9(7) . . . . ?
C2A Fe1 C3A C4A -119.2(11) . . . . ?
C1B Fe1 C3A C4A -172.2(12) . . . . ?
C2B Fe1 C3A C4A 158.1(7) . . . . ?
C2A C3A C4A C5A -1.0(14) . . . . ?
Fe1 C3A C4A C5A 58.7(9) . . . . ?
C2A C3A C4A Fe1 -59.8(8) . . . . ?
C4B Fe1 C4A C5A 116.8(9) . . . . ?
C5B Fe1 C4A C5A 78.2(10) . . . . ?
C3B Fe1 C4A C5A 159.3(8) . . . . ?
N1A Fe1 C4A C5A -37.8(7) . . . . ?
C2A Fe1 C4A C5A -82.6(8) . . . . ?
C3A Fe1 C4A C5A -119.6(11) . . . . ?
C1B Fe1 C4A C5A 50.8(19) . . . . ?
C2B Fe1 C4A C5A -170.0(10) . . . . ?
C4B Fe1 C4A C3A -123.6(8) . . . . ?
C5B Fe1 C4A C3A -162.1(8) . . . . ?
C3B Fe1 C4A C3A -81.1(9) . . . . ?
C5A Fe1 C4A C3A 119.6(11) . . . . ?
N1A Fe1 C4A C3A 81.8(7) . . . . ?
C2A Fe1 C4A C3A 37.1(7) . . . . ?
C1B Fe1 C4A C3A 170.5(14) . . . . ?
C2B Fe1 C4A C3A -50.4(15) . . . . ?
C2A N1A C5A C4A -0.8(12) . . . . ?
Fe1 N1A C5A C4A -60.4(8) . . . . ?
W1 N1A C5A C4A 172.6(7) . . . . ?
C2A N1A C5A C51 -174.0(14) . . . . ?
Fe1 N1A C5A C51 126.5(16) . . . . ?
W1 N1A C5A C51 -0.6(19) . . . . ?
C2A N1A C5A Fe1 59.5(7) . . . . ?
W1 N1A C5A Fe1 -127.0(6) . . . . ?
C3A C4A C5A N1A 1.1(14) . . . . ?
Fe1 C4A C5A N1A 60.4(8) . . . . ?
C3A C4A C5A C51 174.8(14) . . . . ?
Fe1 C4A C5A C51 -125.9(14) . . . . ?
C3A C4A C5A Fe1 -59.2(9) . . . . ?
C4B Fe1 C5A N1A 161.1(7) . . . . ?
C5B Fe1 C5A N1A 120.3(8) . . . . ?
C3B Fe1 C5A N1A -164.3(11) . . . . ?
C4A Fe1 C5A N1A -118.4(11) . . . . ?
C2A Fe1 C5A N1A -38.2(6) . . . . ?
C3A Fe1 C5A N1A -81.0(8) . . . . ?
C1B Fe1 C5A N1A 79.2(8) . . . . ?
C2B Fe1 C5A N1A 47.6(19) . . . . ?
C4B Fe1 C5A C4A -80.5(10) . . . . ?
C5B Fe1 C5A C4A -121.3(9) . . . . ?
C3B Fe1 C5A C4A -46.0(16) . . . . ?
N1A Fe1 C5A C4A 118.4(11) . . . . ?
C2A Fe1 C5A C4A 80.1(9) . . . . ?
C3A Fe1 C5A C4A 37.4(8) . . . . ?
C1B Fe1 C5A C4A -162.4(8) . . . . ?
C2B Fe1 C5A C4A 166.0(14) . . . . ?
C4B Fe1 C5A C51 36.4(16) . . . . ?
C5B Fe1 C5A C51 -4.4(15) . . . . ?
C3B Fe1 C5A C51 71(2) . . . . ?
N1A Fe1 C5A C51 -124.7(16) . . . . ?
C4A Fe1 C5A C51 116.9(16) . . . . ?
C2A Fe1 C5A C51 -163.0(15) . . . . ?
C3A Fe1 C5A C51 154.3(15) . . . . ?
C1B Fe1 C5A C51 -45.6(15) . . . . ?
C2B Fe1 C5A C51 -77(2) . . . . ?
C4B Fe1 C1B C5B -36.1(8) . . . . ?
C3B Fe1 C1B C5B -80.6(9) . . . . ?
C5A Fe1 C1B C5B 74.9(10) . . . . ?
N1A Fe1 C1B C5B 117.5(8) . . . . ?
C4A Fe1 C1B C5B 36.1(19) . . . . ?
C2A Fe1 C1B C5B 161.8(8) . . . . ?
C3A Fe1 C1B C5B -160.1(12) . . . . ?
C2B Fe1 C1B C5B -119.0(11) . . . . ?
C4B Fe1 C1B C2B 82.9(8) . . . . ?
C5B Fe1 C1B C2B 119.0(11) . . . . ?
C3B Fe1 C1B C2B 38.4(7) . . . . ?
C5A Fe1 C1B C2B -166.1(7) . . . . ?
N1A Fe1 C1B C2B -123.5(7) . . . . ?
C4A Fe1 C1B C2B 155.1(15) . . . . ?
C2A Fe1 C1B C2B -79.2(8) . . . . ?
C3A Fe1 C1B C2B -41.1(16) . . . . ?
C5B C1B C2B C3B 1.8(12) . . . . ?
Fe1 C1B C2B C3B -57.2(8) . . . . ?
C5B C1B C2B C10 176.4(10) . . . . ?
Fe1 C1B C2B C10 117.4(10) . . . . ?
C5B C1B C2B Fe1 59.0(8) . . . . ?
C11 C10 C2B C1B 168.3(11) . . . . ?
C11 C10 C2B C3B -18.3(18) . . . . ?
C11 C10 C2B Fe1 -105.4(11) . . . . ?
C4B Fe1 C2B C1B -79.8(8) . . . . ?
C5B Fe1 C2B C1B -37.8(7) . . . . ?
C3B Fe1 C2B C1B -118.5(10) . . . . ?
C5A Fe1 C2B C1B 41.2(19) . . . . ?
N1A Fe1 C2B C1B 77.8(8) . . . . ?
C4A Fe1 C2B C1B -161.3(12) . . . . ?
C2A Fe1 C2B C1B 120.6(7) . . . . ?
C3A Fe1 C2B C1B 162.7(8) . . . . ?
C4B Fe1 C2B C3B 38.8(8) . . . . ?
C5B Fe1 C2B C3B 80.8(8) . . . . ?
C5A Fe1 C2B C3B 159.7(16) . . . . ?
N1A Fe1 C2B C3B -163.6(7) . . . . ?
C4A Fe1 C2B C3B -42.8(15) . . . . ?
C2A Fe1 C2B C3B -120.8(8) . . . . ?
C3A Fe1 C2B C3B -78.7(9) . . . . ?
C1B Fe1 C2B C3B 118.5(10) . . . . ?
C4B Fe1 C2B C10 161.7(12) . . . . ?
C5B Fe1 C2B C10 -156.3(12) . . . . ?
C3B Fe1 C2B C10 122.9(14) . . . . ?
C5A Fe1 C2B C10 -77(2) . . . . ?
N1A Fe1 C2B C10 -40.7(12) . . . . ?
C4A Fe1 C2B C10 80.2(16) . . . . ?
C2A Fe1 C2B C10 2.1(11) . . . . ?
C3A Fe1 C2B C10 44.2(12) . . . . ?
C1B Fe1 C2B C10 -118.5(13) . . . . ?
C1B C2B C3B C4B -1.7(13) . . . . ?
C10 C2B C3B C4B -176.1(10) . . . . ?
Fe1 C2B C3B C4B -59.9(8) . . . . ?
C1B C2B C3B Fe1 58.2(7) . . . . ?
C10 C2B C3B Fe1 -116.2(11) . . . . ?
C5B Fe1 C3B C4B 36.2(8) . . . . ?
C5A Fe1 C3B C4B -48.7(16) . . . . ?
N1A Fe1 C3B C4B 168.0(14) . . . . ?
C4A Fe1 C3B C4B -81.2(10) . . . . ?
C2A Fe1 C3B C4B -162.8(8) . . . . ?
C3A Fe1 C3B C4B -123.3(9) . . . . ?
C1B Fe1 C3B C4B 80.0(9) . . . . ?
C2B Fe1 C3B C4B 117.6(11) . . . . ?
C4B Fe1 C3B C2B -117.6(11) . . . . ?
C5B Fe1 C3B C2B -81.4(8) . . . . ?
C5A Fe1 C3B C2B -166.2(11) . . . . ?
N1A Fe1 C3B C2B 50.5(19) . . . . ?
C4A Fe1 C3B C2B 161.2(7) . . . . ?
C2A Fe1 C3B C2B 79.6(9) . . . . ?
C3A Fe1 C3B C2B 119.1(8) . . . . ?
C1B Fe1 C3B C2B -37.6(7) . . . . ?
C2B C3B C4B C5B 1.1(14) . . . . ?
Fe1 C3B C4B C5B -60.9(9) . . . . ?
C2B C3B C4B Fe1 62.0(8) . . . . ?
C3B Fe1 C4B C5B 119.6(12) . . . . ?
C5A Fe1 C4B C5B -82.2(10) . . . . ?
N1A Fe1 C4B C5B -52.1(16) . . . . ?
C4A Fe1 C4B C5B -124.3(9) . . . . ?
C2A Fe1 C4B C5B 167.1(15) . . . . ?
C3A Fe1 C4B C5B -165.2(9) . . . . ?
C1B Fe1 C4B C5B 37.5(8) . . . . ?
C2B Fe1 C4B C5B 80.9(9) . . . . ?
C5B Fe1 C4B C3B -119.6(12) . . . . ?
C5A Fe1 C4B C3B 158.2(8) . . . . ?
N1A Fe1 C4B C3B -171.6(10) . . . . ?
C4A Fe1 C4B C3B 116.1(9) . . . . ?
C2A Fe1 C4B C3B 48(2) . . . . ?
C3A Fe1 C4B C3B 75.2(10) . . . . ?
C1B Fe1 C4B C3B -82.1(8) . . . . ?
C2B Fe1 C4B C3B -38.7(8) . . . . ?
C3B C4B C5B C1B 0.1(15) . . . . ?
Fe1 C4B C5B C1B -60.2(9) . . . . ?
C3B C4B C5B Fe1 60.3(9) . . . . ?
C2B C1B C5B C4B -1.2(14) . . . . ?
Fe1 C1B C5B C4B 59.5(9) . . . . ?
C2B C1B C5B Fe1 -60.7(8) . . . . ?
C3B Fe1 C5B C4B -38.2(9) . . . . ?
C5A Fe1 C5B C4B 115.1(9) . . . . ?
N1A Fe1 C5B C4B 156.9(8) . . . . ?
C4A Fe1 C5B C4B 72.8(10) . . . . ?
C2A Fe1 C5B C4B -167.8(14) . . . . ?
C3A Fe1 C5B C4B 38(2) . . . . ?
C1B Fe1 C5B C4B -120.1(12) . . . . ?
C2B Fe1 C5B C4B -82.6(9) . . . . ?
C4B Fe1 C5B C1B 120.1(12) . . . . ?
C3B Fe1 C5B C1B 81.9(8) . . . . ?
C5A Fe1 C5B C1B -124.8(8) . . . . ?
N1A Fe1 C5B C1B -83.1(8) . . . . ?
C4A Fe1 C5B C1B -167.1(8) . . . . ?
C2A Fe1 C5B C1B -47.8(19) . . . . ?
C3A Fe1 C5B C1B 157.7(15) . . . . ?
C2B Fe1 C5B C1B 37.4(7) . . . . ?
C10 C11 C1C C2C -19.1(19) . . . . ?
C10 C11 C1C C5C 157.9(13) . . . . ?
C10 C11 C1C Fe2 -112.8(13) . . . . ?
C3D Fe2 C1C C2C -42.8(19) . . . . ?
C4D Fe2 C1C C2C 163.4(18) . . . . ?
C5D Fe2 C1C C2C -163.2(8) . . . . ?
C3C Fe2 C1C C2C 39.7(9) . . . . ?
C1D Fe2 C1C C2C -120.9(9) . . . . ?
C4C Fe2 C1C C2C 84.4(10) . . . . ?
C5C Fe2 C1C C2C 120.2(13) . . . . ?
C2D Fe2 C1C C2C -78.9(10) . . . . ?
C3D Fe2 C1C C5C -163.0(15) . . . . ?
C4D Fe2 C1C C5C 43(2) . . . . ?
C5D Fe2 C1C C5C 76.6(12) . . . . ?
C3C Fe2 C1C C5C -80.5(11) . . . . ?
C2C Fe2 C1C C5C -120.2(13) . . . . ?
C1D Fe2 C1C C5C 118.9(10) . . . . ?
C4C Fe2 C1C C5C -35.9(10) . . . . ?
C2D Fe2 C1C C5C 160.9(10) . . . . ?
C3D Fe2 C1C C11 80(2) . . . . ?
C4D Fe2 C1C C11 -73(2) . . . . ?
C5D Fe2 C1C C11 -39.9(13) . . . . ?
C3C Fe2 C1C C11 163.0(13) . . . . ?
C2C Fe2 C1C C11 123.3(14) . . . . ?
C1D Fe2 C1C C11 2.3(12) . . . . ?
C4C Fe2 C1C C11 -152.4(14) . . . . ?
C5C Fe2 C1C C11 -116.5(16) . . . . ?
C2D Fe2 C1C C11 44.3(13) . . . . ?
C5C C1C C2C C3C -1.6(14) . . . . ?
C11 C1C C2C C3C 175.7(12) . . . . ?
Fe2 C1C C2C C3C -60.2(9) . . . . ?
C5C C1C C2C Fe2 58.6(9) . . . . ?
C11 C1C C2C Fe2 -124.0(12) . . . . ?
C3D Fe2 C2C C1C 162.4(8) . . . . ?
C4D Fe2 C2C C1C -166.8(14) . . . . ?
C5D Fe2 C2C C1C 46(2) . . . . ?
C3C Fe2 C2C C1C -116.7(13) . . . . ?
C1D Fe2 C2C C1C 78.4(9) . . . . ?
C4C Fe2 C2C C1C -79.0(9) . . . . ?
C5C Fe2 C2C C1C -37.9(8) . . . . ?
C2D Fe2 C2C C1C 120.4(8) . . . . ?
C3D Fe2 C2C C3C -80.9(12) . . . . ?
C4D Fe2 C2C C3C -50.1(19) . . . . ?
C5D Fe2 C2C C3C 162.4(16) . . . . ?
C1D Fe2 C2C C3C -164.9(10) . . . . ?
C4C Fe2 C2C C3C 37.7(11) . . . . ?
C1C Fe2 C2C C3C 116.7(13) . . . . ?
C5C Fe2 C2C C3C 78.8(11) . . . . ?
C2D Fe2 C2C C3C -122.9(10) . . . . ?
C1C C2C C3C C4C 1.6(16) . . . . ?
Fe2 C2C C3C C4C -59.5(11) . . . . ?
C1C C2C C3C Fe2 61.1(9) . . . . ?
C3D Fe2 C3C C4C -122.3(11) . . . . ?
C4D Fe2 C3C C4C -81.3(12) . . . . ?
C5D Fe2 C3C C4C -46(2) . . . . ?
C2C Fe2 C3C C4C 119.4(14) . . . . ?
C1D Fe2 C3C C4C 162.4(17) . . . . ?
C1C Fe2 C3C C4C 80.9(10) . . . . ?
C5C Fe2 C3C C4C 35.7(9) . . . . ?
C2D Fe2 C3C C4C -162.9(10) . . . . ?
C3D Fe2 C3C C2C 118.4(10) . . . . ?
C4D Fe2 C3C C2C 159.3(9) . . . . ?
C5D Fe2 C3C C2C -165.5(13) . . . . ?
C1D Fe2 C3C C2C 43(2) . . . . ?
C4C Fe2 C3C C2C -119.4(14) . . . . ?
C1C Fe2 C3C C2C -38.5(8) . . . . ?
C5C Fe2 C3C C2C -83.7(10) . . . . ?
C2D Fe2 C3C C2C 77.7(11) . . . . ?
C2C C1C C5C C4C 1.1(16) . . . . ?
C11 C1C C5C C4C -176.4(12) . . . . ?
Fe2 C1C C5C C4C 59.8(11) . . . . ?
C2C C1C C5C Fe2 -58.7(9) . . . . ?
C11 C1C C5C Fe2 123.8(11) . . . . ?
C3D Fe2 C5C C4C 43(2) . . . . ?
C4D Fe2 C5C C4C 75.6(13) . . . . ?
C5D Fe2 C5C C4C 117.4(11) . . . . ?
C3C Fe2 C5C C4C -38.1(10) . . . . ?
C2C Fe2 C5C C4C -82.8(11) . . . . ?
C1D Fe2 C5C C4C 159.5(10) . . . . ?
C1C Fe2 C5C C4C -119.4(15) . . . . ?
C2D Fe2 C5C C4C -170.4(16) . . . . ?
C3D Fe2 C5C C1C 162.3(16) . . . . ?
C4D Fe2 C5C C1C -165.0(9) . . . . ?
C5D Fe2 C5C C1C -123.2(10) . . . . ?
C3C Fe2 C5C C1C 81.3(10) . . . . ?
C2C Fe2 C5C C1C 36.6(9) . . . . ?
C1D Fe2 C5C C1C -81.1(11) . . . . ?
C4C Fe2 C5C C1C 119.4(15) . . . . ?
C2D Fe2 C5C C1C -51(2) . . . . ?
C1C C5C C4C C3C -0.1(18) . . . . ?
Fe2 C5C C4C C3C 58.8(11) . . . . ?
C1C C5C C4C Fe2 -58.9(9) . . . . ?
C2C C3C C4C C5C -0.9(19) . . . . ?
Fe2 C3C C4C C5C -60.2(12) . . . . ?
C2C C3C C4C Fe2 59.3(10) . . . . ?
C3D Fe2 C4C C5C -162.6(10) . . . . ?
C4D Fe2 C4C C5C -122.4(11) . . . . ?
C5D Fe2 C4C C5C -79.6(12) . . . . ?
C3C Fe2 C4C C5C 119.9(14) . . . . ?
C2C Fe2 C4C C5C 81.9(10) . . . . ?
C1D Fe2 C4C C5C -46.4(19) . . . . ?
C1C Fe2 C4C C5C 38.8(10) . . . . ?
C2D Fe2 C4C C5C 169.3(17) . . . . ?
C3D Fe2 C4C C3C 77.4(11) . . . . ?
C4D Fe2 C4C C3C 117.7(10) . . . . ?
C5D Fe2 C4C C3C 160.5(9) . . . . ?
C2C Fe2 C4C C3C -38.0(9) . . . . ?
C1D Fe2 C4C C3C -166.3(13) . . . . ?
C1C Fe2 C4C C3C -81.2(10) . . . . ?
C5C Fe2 C4C C3C -119.9(14) . . . . ?
C2D Fe2 C4C C3C 49(2) . . . . ?
C3D Fe2 C1D C2D -36.2(9) . . . . ?
C4D Fe2 C1D C2D -78.7(9) . . . . ?
C5D Fe2 C1D C2D -117.2(12) . . . . ?
C3C Fe2 C1D C2D 46(2) . . . . ?
C2C Fe2 C1D C2D 78.7(10) . . . . ?
C4C Fe2 C1D C2D -163.5(14) . . . . ?
C1C Fe2 C1D C2D 120.4(8) . . . . ?
C5C Fe2 C1D C2D 164.2(8) . . . . ?
C3D Fe2 C1D C5D 81.1(10) . . . . ?
C4D Fe2 C1D C5D 38.5(8) . . . . ?
C3C Fe2 C1D C5D 163.0(18) . . . . ?
C2C Fe2 C1D C5D -164.1(9) . . . . ?
C4C Fe2 C1D C5D -46.3(18) . . . . ?
C1C Fe2 C1D C5D -122.4(9) . . . . ?
C5C Fe2 C1D C5D -78.6(10) . . . . ?
C2D Fe2 C1D C5D 117.2(12) . . . . ?
C5D C1D C2D C3D -2.6(16) . . . . ?
Fe2 C1D C2D C3D 57.5(10) . . . . ?
C5D C1D C2D Fe2 -60.0(10) . . . . ?
C4D Fe2 C2D C3D -37.9(9) . . . . ?
C5D Fe2 C2D C3D -82.4(10) . . . . ?
C3C Fe2 C2D C3D 74.9(11) . . . . ?
C2C Fe2 C2D C3D 117.9(10) . . . . ?
C1D Fe2 C2D C3D -121.3(13) . . . . ?
C4C Fe2 C2D C3D 37(2) . . . . ?
C1C Fe2 C2D C3D 159.7(9) . . . . ?
C5C Fe2 C2D C3D -162.0(17) . . . . ?
C3D Fe2 C2D C1D 121.3(13) . . . . ?
C4D Fe2 C2D C1D 83.4(9) . . . . ?
C5D Fe2 C2D C1D 39.0(9) . . . . ?
C3C Fe2 C2D C1D -163.8(8) . . . . ?
C2C Fe2 C2D C1D -120.8(9) . . . . ?
C4C Fe2 C2D C1D 158.5(18) . . . . ?
C1C Fe2 C2D C1D -79.0(10) . . . . ?
C5C Fe2 C2D C1D -41(2) . . . . ?
C1D C2D C3D C4D 3.5(17) . . . . ?
Fe2 C2D C3D C4D 61.2(11) . . . . ?
C1D C2D C3D Fe2 -57.8(10) . . . . ?
C5D Fe2 C3D C4D -37.1(10) . . . . ?
C3C Fe2 C3D C4D 118.2(10) . . . . ?
C2C Fe2 C3D C4D 161.5(9) . . . . ?
C1D Fe2 C3D C4D -81.1(10) . . . . ?
C4C Fe2 C3D C4D 75.8(12) . . . . ?
C1C Fe2 C3D C4D -167.4(14) . . . . ?
C5C Fe2 C3D C4D 45(2) . . . . ?
C2D Fe2 C3D C4D -117.6(14) . . . . ?
C4D Fe2 C3D C2D 117.6(14) . . . . ?
C5D Fe2 C3D C2D 80.5(10) . . . . ?
C3C Fe2 C3D C2D -124.3(10) . . . . ?
C2C Fe2 C3D C2D -80.9(10) . . . . ?
C1D Fe2 C3D C2D 36.5(9) . . . . ?
C4C Fe2 C3D C2D -166.6(10) . . . . ?
C1C Fe2 C3D C2D -50(2) . . . . ?
C5C Fe2 C3D C2D 162.6(18) . . . . ?
C2D C3D C4D C5D -3.0(18) . . . . ?
Fe2 C3D C4D C5D 58.8(11) . . . . ?
C2D C3D C4D Fe2 -61.7(10) . . . . ?
C5D Fe2 C4D C3D 120.9(14) . . . . ?
C3C Fe2 C4D C3D -79.8(12) . . . . ?
C2C Fe2 C4D C3D -43(2) . . . . ?
C1D Fe2 C4D C3D 82.3(11) . . . . ?
C4C Fe2 C4D C3D -122.8(11) . . . . ?
C1C Fe2 C4D C3D 164.8(16) . . . . ?
C5C Fe2 C4D C3D -162.0(10) . . . . ?
C2D Fe2 C4D C3D 38.5(9) . . . . ?
C3D Fe2 C4D C5D -120.9(14) . . . . ?
C3C Fe2 C4D C5D 159.3(9) . . . . ?
C2C Fe2 C4D C5D -164.2(13) . . . . ?
C1D Fe2 C4D C5D -38.6(8) . . . . ?
C4C Fe2 C4D C5D 116.2(10) . . . . ?
C1C Fe2 C4D C5D 44(2) . . . . ?
C5C Fe2 C4D C5D 77.0(11) . . . . ?
C2D Fe2 C4D C5D -82.4(9) . . . . ?
C3D C4D C5D C1D 1.4(17) . . . . ?
Fe2 C4D C5D C1D 60.5(10) . . . . ?
C3D C4D C5D Fe2 -59.1(11) . . . . ?
C2D C1D C5D C4D 0.7(16) . . . . ?
Fe2 C1D C5D C4D -60.2(10) . . . . ?
C2D C1D C5D Fe2 60.9(9) . . . . ?
C3D Fe2 C5D C4D 35.9(9) . . . . ?
C3C Fe2 C5D C4D -48.9(19) . . . . ?
C2C Fe2 C5D C4D 161.2(16) . . . . ?
C1D Fe2 C5D C4D 117.7(12) . . . . ?
C4C Fe2 C5D C4D -82.2(11) . . . . ?
C1C Fe2 C5D C4D -164.7(8) . . . . ?
C5C Fe2 C5D C4D -122.1(9) . . . . ?
C2D Fe2 C5D C4D 79.2(9) . . . . ?
C3D Fe2 C5D C1D -81.8(9) . . . . ?
C4D Fe2 C5D C1D -117.7(12) . . . . ?
C3C Fe2 C5D C1D -166.6(15) . . . . ?
C2C Fe2 C5D C1D 43(2) . . . . ?
C4C Fe2 C5D C1D 160.1(9) . . . . ?
C1C Fe2 C5D C1D 77.6(9) . . . . ?
C5C Fe2 C5D C1D 120.2(9) . . . . ?
C2D Fe2 C5D C1D -38.5(8) . . . . ?
C400 W1 C100 O100 118(14) . . . . ?
C500 W1 C100 O100 33(14) . . . . ?
C200 W1 C100 O100 -57(14) . . . . ?
C300 W1 C100 O100 5E1(2) . . . . ?
N1A W1 C100 O100 -149(14) . . . . ?
C400 W1 C200 O200 1E1(5) . . . . ?
C500 W1 C200 O200 2E1(4) . . . . ?
C300 W1 C200 O200 -7E1(4) . . . . ?
C100 W1 C200 O200 10E1(4) . . . . ?
N1A W1 C200 O200 -17E1(4) . . . . ?
C400 W1 C300 O300 -93(9) . . . . ?
C500 W1 C300 O300 -8(9) . . . . ?
C200 W1 C300 O300 83(9) . . . . ?
C100 W1 C300 O300 -20(15) . . . . ?
N1A W1 C300 O300 174(9) . . . . ?
C500 W1 C400 O400 -126(19) . . . . ?
C200 W1 C400 O400 -12E1(2) . . . . ?
C300 W1 C400 O400 -39(19) . . . . ?
C100 W1 C400 O400 146(19) . . . . ?
N1A W1 C400 O400 54(19) . . . . ?
C400 W1 C500 O500 -16E1(7) . . . . ?
C200 W1 C500 O500 3E1(7) . . . . ?
C300 W1 C500 O500 12E1(7) . . . . ?
C100 W1 C500 O500 -7E1(7) . . . . ?
N1A W1 C500 O500 -16E1(5) . . . . ?