#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:51:16 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179211 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/41/4314161.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4314161
loop_
_publ_author_name
'Wendy Hibbs'
'Petra J. van Koningsbruggen'
'Atta M. Arif'
'William W. Shum'
'Joel S. Miller'
_publ_section_title
;
 One- and Two-Step Spin-Crossover Behavior of [FeII(isoxazole)6]2+ and the
 Structure and Magnetic Properties of Triangular
 [FeIII3O(OAc)6(isoxazole)3][ClO4]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5645
_journal_page_last               5653
_journal_paper_doi               10.1021/ic034226p
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C18 H18 B2 F8 Fe N6 O6'
_chemical_formula_weight         643.85
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   17.4387(4)
_cell_length_b                   17.4387(4)
_cell_length_c                   7.6847(2)
_cell_measurement_reflns_used    2656
_cell_measurement_temperature    260(1)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_volume                     2023.88(8)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      260(1)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi plus Omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5585
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         4.45
_diffrn_standards_decay_%        '< 2.0'
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  0.8526
_exptl_absorpt_correction_T_min  0.8021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'pale purple'
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3053
_refine_ls_number_restraints     199
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0783P)²+0.6769P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1476
_reflns_number_gt                2240
_reflns_number_total             3053
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034226p_s2.cif
_cod_data_source_block           '[FeII(oxazole)6][BF4]2_260K'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4314161
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.0000 0.0000 0.0000 0.0443(2) Uani 1 6 d S . .
Fe2 Fe 0.6667 0.3333 0.44317(7) 0.0480(2) Uani 1 3 d S . .
F1 F 0.41679(15) 0.39356(17) 0.1970(4) 0.1237(9) Uani 1 1 d . A .
B1 B 0.3372(2) 0.3308(3) 0.2519(5) 0.0714(9) Uani 1 1 d D . .
F2 F 0.2821(4) 0.3600(5) 0.2962(10) 0.1086(19) Uani 0.684(14) 1 d PD A 1
F3 F 0.3056(4) 0.2818(4) 0.1002(6) 0.127(2) Uani 0.684(14) 1 d PD A 1
F4 F 0.3419(6) 0.2786(6) 0.3757(10) 0.124(3) Uani 0.684(14) 1 d PDU A 1
F2' F 0.320(3) 0.3808(14) 0.368(4) 0.261(15) Uani 0.316(14) 1 d PD A 2
F3' F 0.2696(14) 0.2933(14) 0.142(4) 0.298(18) Uani 0.316(14) 1 d PD A 2
F4' F 0.3320(12) 0.2631(7) 0.344(2) 0.112(5) Uani 0.316(14) 1 d PDU A 2
O1 O 0.07924(13) 0.17406(13) 0.2031(3) 0.0750(6) Uani 1 1 d DU . .
N1 N -0.00238(14) 0.10175(13) 0.1614(3) 0.0567(5) Uani 1 1 d DU . .
C1 C -0.0605(2) 0.1155(2) 0.2361(4) 0.0692(7) Uani 1 1 d DU . .
C2 C -0.0206(3) 0.1949(2) 0.3300(4) 0.0752(8) Uani 1 1 d DU . .
C3 C 0.0640(3) 0.2274(2) 0.3054(4) 0.0761(8) Uani 1 1 d DU . .
O2 O 0.5824(5) 0.1457(5) 0.5919(13) 0.106(2) Uani 0.67(2) 1 d PDU B 1
N2 N 0.65517(15) 0.22543(14) 0.6043(3) 0.0599(5) Uani 1 1 d DU . .
C4 C 0.7095(5) 0.2209(6) 0.7166(14) 0.074(2) Uani 0.67(2) 1 d PDU B 1
H4 H 0.7646 0.2673 0.7492 0.089 Uiso 0.67(2) 1 calc PR B 1
C5 C 0.6690(9) 0.1325(7) 0.7794(14) 0.095(3) Uani 0.67(2) 1 d PDU B 1
H5 H 0.6931 0.1098 0.8583 0.114 Uiso 0.67(2) 1 calc PR B 1
C6 C 0.5922(9) 0.0896(5) 0.7055(14) 0.103(3) Uani 0.67(2) 1 d PDU B 1
H6 H 0.5503 0.0306 0.7255 0.124 Uiso 0.67(2) 1 calc PR B 1
O3 O 0.6125(5) 0.4325(7) 0.1824(13) 0.085(2) Uani 0.67(3) 1 d PDU B 1
N3 N 0.68104(14) 0.44198(15) 0.2821(3) 0.0591(5) Uani 1 1 d DU . .
C7 C 0.7470(5) 0.5191(6) 0.2449(14) 0.073(2) Uani 0.67(3) 1 d PDU B 1
H7 H 0.8035 0.5419 0.2912 0.088 Uiso 0.67(3) 1 calc PR B 1
C8 C 0.7227(11) 0.5639(7) 0.126(2) 0.092(4) Uani 0.67(3) 1 d PDU B 1
H8 H 0.7578 0.6205 0.0813 0.111 Uiso 0.67(3) 1 calc PR B 1
C9 C 0.6414(9) 0.5093(9) 0.0932(17) 0.093(4) Uani 0.67(3) 1 d PDU B 1
H9 H 0.6065 0.5207 0.0179 0.112 Uiso 0.67(3) 1 calc PR B 1
O2' O 0.6133(19) 0.1392(8) 0.566(2) 0.115(6) Uani 0.33(2) 1 d PDU B 2
C4' C 0.6869(14) 0.2333(9) 0.7633(16) 0.068(4) Uani 0.33(2) 1 d PDU B 2
H4' H 0.7167 0.2860 0.8255 0.081 Uiso 0.33(2) 1 calc PR B 2
C5' C 0.669(2) 0.1505(15) 0.824(3) 0.106(6) Uani 0.33(2) 1 d PDU B 2
H5' H 0.6797 0.1365 0.9345 0.127 Uiso 0.33(2) 1 calc PR B 2
C6' C 0.635(2) 0.0982(12) 0.695(2) 0.101(6) Uani 0.33(2) 1 d PDU B 2
H6' H 0.6253 0.0409 0.6888 0.121 Uiso 0.33(2) 1 calc PR B 2
O3' O 0.6301(19) 0.4221(10) 0.137(3) 0.093(6) Uani 0.33(3) 1 d PDU B 2
C7' C 0.725(2) 0.5274(8) 0.292(3) 0.086(6) Uani 0.33(3) 1 d PDU B 2
H7' H 0.7645 0.5592 0.3806 0.103 Uiso 0.33(3) 1 calc PR B 2
C8' C 0.704(2) 0.5664(11) 0.153(3) 0.071(5) Uani 0.33(3) 1 d PDU B 2
H8' H 0.7261 0.6263 0.1305 0.085 Uiso 0.33(3) 1 calc PR B 2
C9' C 0.646(2) 0.4997(13) 0.064(4) 0.112(12) Uani 0.33(3) 1 d PD B 2
H9' H 0.6197 0.5041 -0.0377 0.134 Uiso 0.33(3) 1 calc PR B 2
H1 H -0.119(2) 0.074(2) 0.232(4) 0.086(11) Uiso 1 1 d . . .
H2 H -0.042(3) 0.216(3) 0.395(6) 0.113(14) Uiso 1 1 d . . .
H3 H 0.120(2) 0.280(2) 0.327(4) 0.086(10) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 180.00(14) 4 . ?
N1 Fe1 N1 90.88(8) 4 6 ?
N1 Fe1 N1 89.12(8) . 6 ?
N1 Fe1 N1 89.12(8) 4 3 ?
N1 Fe1 N1 90.88(8) . 3 ?
N1 Fe1 N1 180.00(13) 6 3 ?
N1 Fe1 N1 89.12(8) 4 2 ?
N1 Fe1 N1 90.88(8) . 2 ?
N1 Fe1 N1 89.12(8) 6 2 ?
N1 Fe1 N1 90.88(8) 3 2 ?
N1 Fe1 N1 90.88(8) 4 5 ?
N1 Fe1 N1 89.12(8) . 5 ?
N1 Fe1 N1 90.88(8) 6 5 ?
N1 Fe1 N1 89.12(8) 3 5 ?
N1 Fe1 N1 180.0(2) 2 5 ?
N3 Fe2 N3 90.69(8) 3_665 2_655 ?
N3 Fe2 N3 90.69(8) 3_665 . ?
N3 Fe2 N3 90.69(8) 2_655 . ?
N3 Fe2 N2 88.41(8) 3_665 . ?
N3 Fe2 N2 90.08(8) 2_655 . ?
N3 Fe2 N2 178.82(8) . . ?
N3 Fe2 N2 90.08(8) 3_665 2_655 ?
N3 Fe2 N2 178.82(8) 2_655 2_655 ?
N3 Fe2 N2 88.41(8) . 2_655 ?
N2 Fe2 N2 90.82(8) . 2_655 ?
N3 Fe2 N2 178.82(8) 3_665 3_665 ?
N3 Fe2 N2 88.41(8) 2_655 3_665 ?
N3 Fe2 N2 90.08(8) . 3_665 ?
N2 Fe2 N2 90.82(8) . 3_665 ?
N2 Fe2 N2 90.82(8) 2_655 3_665 ?
F3' B1 F1 120.3(11) . . ?
F3' B1 F2 73.7(18) . . ?
F1 B1 F2 114.7(4) . . ?
F3' B1 F4' 104.6(10) . . ?
F1 B1 F4' 118.3(9) . . ?
F2 B1 F4' 117.2(10) . . ?
F3' B1 F4 117.3(8) . . ?
F1 B1 F4 112.8(5) . . ?
F2 B1 F4 112.1(5) . . ?
F4' B1 F4 14.5(9) . . ?
F3' B1 F2' 107.5(14) . . ?
F1 B1 F2' 98.7(13) . . ?
F2 B1 F2' 33.9(18) . . ?
F4' B1 F2' 106.1(13) . . ?
F4 B1 F2' 94.5(14) . . ?
F3' B1 F3 34.8(18) . . ?
F1 B1 F3 99.7(4) . . ?
F2 B1 F3 108.0(5) . . ?
F4' B1 F3 94.0(8) . . ?
F4 B1 F3 108.5(6) . . ?
F2' B1 F3 141.8(19) . . ?
C3 O1 N1 107.3(2) . . ?
C1 N1 O1 105.9(2) . . ?
C1 N1 Fe1 137.9(2) . . ?
O1 N1 Fe1 116.27(15) . . ?
N1 C1 C2 111.4(3) . . ?
N1 C1 H1 121(2) . . ?
C2 C1 H1 128(2) . . ?
C3 C2 C1 104.5(3) . . ?
C3 C2 H2 125(3) . . ?
C1 C2 H2 130(3) . . ?
C2 C3 O1 110.9(3) . . ?
C2 C3 H3 141(2) . . ?
O1 C3 H3 108(2) . . ?
N2 O2 C6 107.6(6) . . ?
C4 N2 C4' 28.4(6) . . ?
C4 N2 O2' 94.8(8) . . ?
C4' N2 O2' 106.7(8) . . ?
C4 N2 O2 108.8(5) . . ?
C4' N2 O2 107.7(8) . . ?
O2' N2 O2 27.5(11) . . ?
C4 N2 Fe2 132.0(4) . . ?
C4' N2 Fe2 125.7(6) . . ?
O2' N2 Fe2 127.5(7) . . ?
O2 N2 Fe2 119.2(4) . . ?
N2 C4 C5 107.9(6) . . ?
N2 C4 H4 126.1 . . ?
C5 C4 H4 126.1 . . ?
C6 C5 C4 106.6(7) . . ?
C6 C5 H5 126.7 . . ?
C4 C5 H5 126.7 . . ?
C5 C6 O2 109.1(7) . . ?
C5 C6 H6 125.5 . . ?
O2 C6 H6 125.5 . . ?
C9 O3 N3 107.2(7) . . ?
C7 N3 C7' 27.0(13) . . ?
C7 N3 O3' 102.3(9) . . ?
C7' N3 O3' 106.1(9) . . ?
C7 N3 O3 105.8(6) . . ?
C7' N3 O3 98.6(10) . . ?
O3' N3 O3 23.4(14) . . ?
C7 N3 Fe2 133.6(4) . . ?
C7' N3 Fe2 135.7(7) . . ?
O3' N3 Fe2 118.0(7) . . ?
O3 N3 Fe2 120.3(5) . . ?
N3 C7 C8 111.4(7) . . ?
N3 C7 H7 124.3 . . ?
C8 C7 H7 124.3 . . ?
C9 C8 C7 104.3(8) . . ?
C9 C8 H8 127.8 . . ?
C7 C8 H8 127.8 . . ?
C8 C9 O3 111.1(7) . . ?
C8 C9 H9 124.4 . . ?
O3 C9 H9 124.4 . . ?
N2 O2' C6' 106.6(10) . . ?
N2 C4' C5' 109.6(10) . . ?
N2 C4' H4' 125.2 . . ?
C5' C4' H4' 125.2 . . ?
C6' C5' C4' 105.3(12) . . ?
C6' C5' H5' 127.3 . . ?
C4' C5' H5' 127.3 . . ?
C5' C6' O2' 109.9(12) . . ?
C5' C6' H6' 125.1 . . ?
O2' C6' H6' 125.1 . . ?
N3 O3' C9' 107.6(11) . . ?
N3 C7' C8' 111.3(11) . . ?
N3 C7' H7' 124.4 . . ?
C8' C7' H7' 124.3 . . ?
C9' C8' C7' 103.9(12) . . ?
C9' C8' H8' 128.0 . . ?
C7' C8' H8' 128.0 . . ?
C8' C9' O3' 111.1(13) . . ?
C8' C9' H9' 124.5 . . ?
O3' C9' H9' 124.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.182(2) 4 ?
Fe1 N1 2.182(2) . ?
Fe1 N1 2.182(2) 6 ?
Fe1 N1 2.182(2) 3 ?
Fe1 N1 2.182(2) 2 ?
Fe1 N1 2.182(2) 5 ?
Fe2 N3 2.170(2) 3_665 ?
Fe2 N3 2.170(2) 2_655 ?
Fe2 N3 2.170(2) . ?
Fe2 N2 2.176(2) . ?
Fe2 N2 2.176(2) 2_655 ?
Fe2 N2 2.176(2) 3_665 ?
F1 B1 1.336(4) . ?
B1 F3' 1.328(12) . ?
B1 F2 1.337(6) . ?
B1 F4' 1.339(10) . ?
B1 F4 1.347(6) . ?
B1 F2' 1.382(14) . ?
B1 F3 1.386(6) . ?
O1 C3 1.342(4) . ?
O1 N1 1.387(3) . ?
N1 C1 1.288(3) . ?
C1 C2 1.400(4) . ?
C1 H1 0.91(4) . ?
C2 C3 1.303(5) . ?
C2 H2 0.82(4) . ?
C3 H3 0.96(3) . ?
O2 N2 1.337(6) . ?
O2 C6 1.384(8) . ?
N2 C4 1.312(6) . ?
N2 C4' 1.320(10) . ?
N2 O2' 1.336(11) . ?
C4 C5 1.421(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.294(11) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
O3 C9 1.357(9) . ?
O3 N3 1.358(7) . ?
N3 C7 1.291(7) . ?
N3 C7' 1.293(11) . ?
N3 O3' 1.357(11) . ?
C7 C8 1.397(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.277(11) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
O2' C6' 1.379(13) . ?
C4' C5' 1.395(13) . ?
C4' H4' 0.9300 . ?
C5' C6' 1.276(14) . ?
C5' H5' 0.9300 . ?
C6' H6' 0.9300 . ?
O3' C9' 1.359(13) . ?
C7' C8' 1.412(13) . ?
C7' H7' 0.9300 . ?
C8' C9' 1.287(14) . ?
C8' H8' 0.9300 . ?
C9' H9' 0.9300 . ?
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
C3 O1 N1 C1 0.8(3) . . . . ?
C3 O1 N1 Fe1 -178.5(2) . . . . ?
N1 Fe1 N1 C1 69(6) 4 . . . ?
N1 Fe1 N1 C1 47.1(3) 6 . . . ?
N1 Fe1 N1 C1 -132.9(3) 3 . . . ?
N1 Fe1 N1 C1 -42.0(3) 2 . . . ?
N1 Fe1 N1 C1 138.0(3) 5 . . . ?
N1 Fe1 N1 O1 -112(4) 4 . . . ?
N1 Fe1 N1 O1 -133.9(2) 6 . . . ?
N1 Fe1 N1 O1 46.1(2) 3 . . . ?
N1 Fe1 N1 O1 137.03(15) 2 . . . ?
N1 Fe1 N1 O1 -42.97(15) 5 . . . ?
O1 N1 C1 C2 -0.8(3) . . . . ?
Fe1 N1 C1 C2 178.3(2) . . . . ?
N1 C1 C2 C3 0.5(4) . . . . ?
C1 C2 C3 O1 0.0(4) . . . . ?
N1 O1 C3 C2 -0.5(4) . . . . ?
C6 O2 N2 C4 1.1(9) . . . . ?
C6 O2 N2 C4' -28.8(12) . . . . ?
C6 O2 N2 O2' 64(2) . . . . ?
C6 O2 N2 Fe2 179.4(5) . . . . ?
N3 Fe2 N2 C4 72.4(8) 3_665 . . . ?
N3 Fe2 N2 C4 163.1(8) 2_655 . . . ?
N3 Fe2 N2 C4 32(4) . . . . ?
N2 Fe2 N2 C4 -17.7(9) 2_655 . . . ?
N2 Fe2 N2 C4 -108.5(8) 3_665 . . . ?
N3 Fe2 N2 C4' 108.2(13) 3_665 . . . ?
N3 Fe2 N2 C4' -161.1(13) 2_655 . . . ?
N3 Fe2 N2 C4' 68(4) . . . . ?
N2 Fe2 N2 C4' 18.1(13) 2_655 . . . ?
N2 Fe2 N2 C4' -72.7(13) 3_665 . . . ?
N3 Fe2 N2 O2' -73.9(17) 3_665 . . . ?
N3 Fe2 N2 O2' 16.8(17) 2_655 . . . ?
N3 Fe2 N2 O2' -114(4) . . . . ?
N2 Fe2 N2 O2' -163.9(17) 2_655 . . . ?
N2 Fe2 N2 O2' 105.3(17) 3_665 . . . ?
N3 Fe2 N2 O2 -105.5(6) 3_665 . . . ?
N3 Fe2 N2 O2 -14.8(6) 2_655 . . . ?
N3 Fe2 N2 O2 -146(4) . . . . ?
N2 Fe2 N2 O2 164.5(6) 2_655 . . . ?
N2 Fe2 N2 O2 73.6(6) 3_665 . . . ?
C4' N2 C4 C5 93.0(18) . . . . ?
O2' N2 C4 C5 -24.0(11) . . . . ?
O2 N2 C4 C5 0.3(9) . . . . ?
Fe2 N2 C4 C5 -177.7(6) . . . . ?
N2 C4 C5 C6 -1.7(11) . . . . ?
C4 C5 C6 O2 2.3(12) . . . . ?
N2 O2 C6 C5 -2.2(11) . . . . ?
C9 O3 N3 C7 -2.8(9) . . . . ?
C9 O3 N3 C7' 23.8(16) . . . . ?
C9 O3 N3 O3' -87(3) . . . . ?
C9 O3 N3 Fe2 -178.2(7) . . . . ?
N3 Fe2 N3 C7 -61.4(9) 3_665 . . . ?
N3 Fe2 N3 C7 -152.1(8) 2_655 . . . ?
N2 Fe2 N3 C7 -21(4) . . . . ?
N2 Fe2 N3 C7 28.6(9) 2_655 . . . ?
N2 Fe2 N3 C7 119.5(9) 3_665 . . . ?
N3 Fe2 N3 C7' -100(3) 3_665 . . . ?
N3 Fe2 N3 C7' 170(2) 2_655 . . . ?
N2 Fe2 N3 C7' -59(5) . . . . ?
N2 Fe2 N3 C7' -10(2) 2_655 . . . ?
N2 Fe2 N3 C7' 81(2) 3_665 . . . ?
N3 Fe2 N3 O3' 85.7(18) 3_665 . . . ?
N3 Fe2 N3 O3' -5.0(19) 2_655 . . . ?
N2 Fe2 N3 O3' 126(4) . . . . ?
N2 Fe2 N3 O3' 175.8(19) 2_655 . . . ?
N2 Fe2 N3 O3' -93.4(19) 3_665 . . . ?
N3 Fe2 N3 O3 112.4(6) 3_665 . . . ?
N3 Fe2 N3 O3 21.7(6) 2_655 . . . ?
N2 Fe2 N3 O3 153(4) . . . . ?
N2 Fe2 N3 O3 -157.5(6) 2_655 . . . ?
N2 Fe2 N3 O3 -66.7(6) 3_665 . . . ?
C7' N3 C7 C8 -75(2) . . . . ?
O3' N3 C7 C8 26.6(15) . . . . ?
O3 N3 C7 C8 2.7(9) . . . . ?
Fe2 N3 C7 C8 177.2(7) . . . . ?
N3 C7 C8 C9 -1.5(13) . . . . ?
C7 C8 C9 O3 -0.4(15) . . . . ?
N3 O3 C9 C8 2.0(14) . . . . ?
C4 N2 O2' C6' 15.9(13) . . . . ?
C4' N2 O2' C6' -10.3(15) . . . . ?
O2 N2 O2' C6' -107(3) . . . . ?
Fe2 N2 O2' C6' 171.4(9) . . . . ?
C4 N2 C4' C5' -65(2) . . . . ?
O2' N2 C4' C5' 3.3(19) . . . . ?
O2 N2 C4' C5' 32.1(18) . . . . ?
Fe2 N2 C4' C5' -178.4(15) . . . . ?
N2 C4' C5' C6' 6(3) . . . . ?
C4' C5' C6' O2' -12(3) . . . . ?
N2 O2' C6' C5' 14(3) . . . . ?
C7 N3 O3' C9' -27(2) . . . . ?
C7' N3 O3' C9' 0(2) . . . . ?
O3 N3 O3' C9' 74(3) . . . . ?
Fe2 N3 O3' C9' 176.4(18) . . . . ?
C7 N3 C7' C8' 85(3) . . . . ?
O3' N3 C7' C8' 0(2) . . . . ?
O3 N3 C7' C8' -23(2) . . . . ?
Fe2 N3 C7' C8' -175.4(14) . . . . ?
N3 C7' C8' C9' 0(3) . . . . ?
C7' C8' C9' O3' 0(4) . . . . ?
N3 O3' C9' C8' 0(3) . . . . ?
