#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:19:54 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180178 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/74/7107402.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_7107402
loop_
_publ_author_name
'Francesco Piga'
'Fabrizio Moro'
'Itana Krivokapic'
'Alexander J. Blake'
'Ruth Edge'
'Eric J. L. McInnes'
'Fernando Luis'
'Marco Evangelisti'
'David J. Evans'
'Jonathan McMaster'
'Joris van Slageren'
_publ_section_title
;
 Magnetic properties of a novel family of ferrous cubanes
;
_journal_name_full               Chem.Commun.
_journal_page_first              2430
_journal_paper_doi               10.1039/c2cc16853g
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C14 H20 Cl2 Fe2 N2 O4'
_chemical_formula_sum            'C28 H40 Cl4 Fe4 N4 O8'
_chemical_formula_weight         925.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.0765(6)
_cell_length_b                   16.0765(6)
_cell_length_c                   29.839(2)
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.25
_cell_volume                     7712.0(7)
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2002)'
_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    ' ? '
_computing_publication_material
'enCIFer(Allen et al.,2004);PLATON(Spek,2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       ω
_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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            23824
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.801
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2'
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.072
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.028
_refine_diff_density_max         1.606
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4452
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0387
_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)+(0.0543P)²+13.3786P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                4145
_reflns_number_total             4452
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc16853g.txt
_cod_data_source_block           fefplg
_cod_original_cell_volume        7712.1(7)
_cod_original_sg_symbol_H-M      'I-42d '
_cod_database_code               7107402
#BEGIN Tags that were not found in dictionaries:
_nottingham_internal_coll_name   FEFPLG
_nottingham_internal_coll_number 9129
_nottingham_internal_coll_client FP/JVS
_nottingham_internal_coll_type   hemisphere
_nottingham_internal_coll_frame_time '45 s'
_nottingham_internal_coll_frame_width '0.3 degrees'
_nottingham_internal_coll_frame_method \w
_nottingham_internal_coll_user   FP
_nottingham_internal_coll_date   21/01/2010
_nottingham_internal_process_user FP
_nottingham_internal_process_date 13/09/2010
_nottingham_internal_solution_user FP
_nottingham_internal_solution_date 20/10/2010
_nottingham_internal_refinement_user FP
_nottingham_internal_refinement_date 20/10/2010
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.48401(3) 0.40013(3) 0.036783(17) 0.01496(12) Uani 1 1 d .
Cl1 Cl 0.57236(6) 0.28030(6) 0.04452(3) 0.0224(2) Uani 1 1 d D
O10 O 0.41449(15) 0.51179(16) 0.03344(8) 0.0157(5) Uani 1 1 d .
C11 C 0.3508(2) 0.5140(3) 0.06568(12) 0.0189(8) Uani 1 1 d .
H11A H 0.3007 0.4859 0.0537 0.023 Uiso 1 1 calc R
H11B H 0.3361 0.5725 0.0723 0.023 Uiso 1 1 calc R
C12 C 0.3784(2) 0.4713(2) 0.10837(13) 0.0178(8) Uani 1 1 d .
C13 C 0.3388(3) 0.4858(3) 0.14933(13) 0.0218(8) Uani 1 1 d .
H13 H 0.2925 0.5223 0.1511 0.026 Uiso 1 1 calc R
C14 C 0.3685(3) 0.4460(3) 0.18717(14) 0.0291(10) Uani 1 1 d .
H14 H 0.3428 0.4549 0.2155 0.035 Uiso 1 1 calc R
C15 C 0.4360(3) 0.3929(3) 0.18334(13) 0.0272(9) Uani 1 1 d .
H15 H 0.4574 0.3652 0.2090 0.033 Uiso 1 1 calc R
C16 C 0.4719(3) 0.3807(3) 0.14174(13) 0.0232(9) Uani 1 1 d .
H16 H 0.5182 0.3442 0.1392 0.028 Uiso 1 1 calc R
N17 N 0.4431(2) 0.4193(2) 0.10478(10) 0.0179(7) Uani 1 1 d .
O18 O 0.37326(18) 0.32373(19) 0.02511(9) 0.0224(6) Uani 1 1 d D
H18 H 0.338(3) 0.346(3) 0.0068(15) 0.019(12) Uiso 1 1 d D
C19 C 0.3205(3) 0.2846(3) 0.05745(16) 0.0319(10) Uani 1 1 d D
H19A H 0.3545 0.2614 0.0816 0.048 Uiso 1 1 calc R
H19B H 0.2888 0.2399 0.0430 0.048 Uiso 1 1 calc R
H19C H 0.2819 0.3259 0.0698 0.048 Uiso 1 1 calc R
Fe2 Fe 0.07041(3) 0.57429(3) 0.213557(17) 0.01707(13) Uani 1 1 d .
Cl2 Cl 0.06266(7) 0.72307(6) 0.20520(4) 0.0298(2) Uani 1 1 d D
O20 O 0.06391(17) 0.44260(16) 0.21622(9) 0.0178(5) Uani 1 1 d .
C21 C 0.1133(3) 0.4043(3) 0.18287(12) 0.0220(8) Uani 1 1 d .
H21A H 0.0918 0.3477 0.1766 0.026 Uiso 1 1 calc R
H21B H 0.1713 0.3990 0.1937 0.026 Uiso 1 1 calc R
C22 C 0.1115(2) 0.4561(2) 0.14000(13) 0.0184(8) Uani 1 1 d .
C23 C 0.1285(2) 0.4213(3) 0.09829(13) 0.0223(8) Uani 1 1 d .
H23 H 0.1394 0.3635 0.0955 0.027 Uiso 1 1 calc R
C24 C 0.1293(3) 0.4721(3) 0.06097(13) 0.0227(9) Uani 1 1 d .
H24 H 0.1404 0.4497 0.0321 0.027 Uiso 1 1 calc R
C25 C 0.1137(3) 0.5560(3) 0.06631(13) 0.0240(9) Uani 1 1 d .
H25 H 0.1149 0.5924 0.0412 0.029 Uiso 1 1 calc R
C26 C 0.0963(3) 0.5861(3) 0.10862(13) 0.0232(9) Uani 1 1 d .
H26 H 0.0848 0.6437 0.1121 0.028 Uiso 1 1 calc R
N27 N 0.0950(2) 0.5368(2) 0.14533(10) 0.0186(7) Uani 1 1 d .
O28 O 0.20593(19) 0.5714(2) 0.22338(10) 0.0283(7) Uani 1 1 d D
H28 H 0.223(4) 0.543(3) 0.2451(19) 0.06(2) Uiso 1 1 d D
C29 C 0.2641(4) 0.6390(4) 0.2274(2) 0.0485(14) Uani 1 1 d D
H29A H 0.2473 0.6845 0.2076 0.073 Uiso 1 1 calc R
H29B H 0.3198 0.6197 0.2190 0.073 Uiso 1 1 calc R
H29C H 0.2649 0.6588 0.2585 0.073 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O10 Fe1 O10 82.95(10) 4_655 .
O10 Fe1 N17 158.36(12) 4_655 .
O10 Fe1 N17 76.24(11) . .
O10 Fe1 O10 81.86(10) 4_655 2_665
O10 Fe1 O10 80.85(10) . 2_665
N17 Fe1 O10 100.38(11) . 2_665
O10 Fe1 O18 85.95(10) 4_655 .
O10 Fe1 O18 92.23(11) . .
N17 Fe1 O18 88.95(12) . .
O10 Fe1 O18 166.62(10) 2_665 .
O10 Fe1 Cl1 99.45(8) 4_655 .
O10 Fe1 Cl1 174.71(8) . .
N17 Fe1 Cl1 101.79(9) . .
O10 Fe1 Cl1 94.78(7) 2_665 .
O18 Fe1 Cl1 92.64(9) . .
C11 O10 Fe1 126.9(2) . 3_565
C11 O10 Fe1 111.9(2) . .
Fe1 O10 Fe1 97.57(10) 3_565 .
C11 O10 Fe1 120.1(2) . 2_665
Fe1 O10 Fe1 96.17(10) 3_565 2_665
Fe1 O10 Fe1 98.90(10) . 2_665
O10 C11 C12 110.6(3) . .
O10 C11 H11A 109.5 . .
C12 C11 H11A 109.5 . .
O10 C11 H11B 109.5 . .
C12 C11 H11B 109.5 . .
H11A C11 H11B 108.1 . .
N17 C12 C13 121.9(4) . .
N17 C12 C11 116.3(3) . .
C13 C12 C11 121.8(4) . .
C14 C13 C12 118.7(4) . .
C14 C13 H13 120.7 . .
C12 C13 H13 120.7 . .
C13 C14 C15 119.2(4) . .
C13 C14 H14 120.4 . .
C15 C14 H14 120.4 . .
C16 C15 C14 119.2(4) . .
C16 C15 H15 120.4 . .
C14 C15 H15 120.4 . .
N17 C16 C15 121.7(4) . .
N17 C16 H16 119.1 . .
C15 C16 H16 119.1 . .
C12 N17 C16 119.3(3) . .
C12 N17 Fe1 113.7(2) . .
C16 N17 Fe1 126.9(3) . .
C19 O18 Fe1 128.4(3) . .
C19 O18 H18 103(3) . .
Fe1 O18 H18 113(3) . .
O18 C19 H19A 109.5 . .
O18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
O18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O20 Fe2 O20 83.05(11) 12 .
O20 Fe2 N27 158.60(12) 12 .
O20 Fe2 N27 76.45(11) . .
O20 Fe2 O20 81.71(11) 12 2_565
O20 Fe2 O20 79.94(11) . 2_565
N27 Fe2 O20 100.45(11) . 2_565
O20 Fe2 O28 87.95(11) 12 .
O20 Fe2 O28 91.29(12) . .
N27 Fe2 O28 86.44(12) . .
O20 Fe2 O28 167.14(11) 2_565 .
O20 Fe2 Cl2 100.15(8) 12 .
O20 Fe2 Cl2 173.07(8) . .
N27 Fe2 Cl2 100.90(9) . .
O20 Fe2 Cl2 94.38(8) 2_565 .
O28 Fe2 Cl2 94.95(10) . .
C21 O20 Fe2 127.6(2) . 11_455
C21 O20 Fe2 112.4(2) . .
Fe2 O20 Fe2 97.59(11) 11_455 .
C21 O20 Fe2 118.5(2) . 2_565
Fe2 O20 Fe2 95.87(11) 11_455 2_565
Fe2 O20 Fe2 99.90(11) . 2_565
O20 C21 C22 110.0(3) . .
O20 C21 H21A 109.7 . .
C22 C21 H21A 109.7 . .
O20 C21 H21B 109.7 . .
C22 C21 H21B 109.7 . .
H21A C21 H21B 108.2 . .
N27 C22 C23 122.4(4) . .
N27 C22 C21 115.8(3) . .
C23 C22 C21 121.8(4) . .
C24 C23 C22 119.1(4) . .
C24 C23 H23 120.5 . .
C22 C23 H23 120.5 . .
C23 C24 C25 118.8(4) . .
C23 C24 H24 120.6 . .
C25 C24 H24 120.6 . .
C26 C25 C24 119.0(4) . .
C26 C25 H25 120.5 . .
C24 C25 H25 120.5 . .
N27 C26 C25 122.5(4) . .
N27 C26 H26 118.7 . .
C25 C26 H26 118.7 . .
C22 N27 C26 118.1(3) . .
C22 N27 Fe2 114.8(3) . .
C26 N27 Fe2 127.1(3) . .
C29 O28 Fe2 129.7(3) . .
C29 O28 H28 98(4) . .
Fe2 O28 H28 116(4) . .
O28 C29 H29A 109.5 . .
O28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
O28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O10 2.109(2) 4_655
Fe1 O10 2.117(3) .
Fe1 N17 2.155(3) .
Fe1 O10 2.163(3) 2_665
Fe1 O18 2.191(3) .
Fe1 Cl1 2.4045(11) .
O10 C11 1.405(4) .
O10 Fe1 2.109(2) 3_565
O10 Fe1 2.163(3) 2_665
C11 C12 1.513(5) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 N17 1.339(5) .
C12 C13 1.398(5) .
C13 C14 1.383(6) .
C13 H13 0.9500 .
C14 C15 1.386(6) .
C14 H14 0.9500 .
C15 C16 1.383(6) .
C15 H15 0.9500 .
C16 N17 1.347(5) .
C16 H16 0.9500 .
O18 C19 1.430(5) .
O18 H18 0.86(4) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
Fe2 O20 2.112(3) 12
Fe2 O20 2.121(3) .
Fe2 N27 2.160(3) .
Fe2 O20 2.178(3) 2_565
Fe2 O28 2.199(3) .
Fe2 Cl2 2.4080(11) .
O20 C21 1.414(5) .
O20 Fe2 2.112(3) 11_455
O20 Fe2 2.178(3) 2_565
C21 C22 1.527(5) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 N27 1.334(5) .
C22 C23 1.391(5) .
C23 C24 1.380(6) .
C23 H23 0.9500 .
C24 C25 1.381(6) .
C24 H24 0.9500 .
C25 C26 1.381(5) .
C25 H25 0.9500 .
C26 N27 1.352(5) .
C26 H26 0.9500 .
O28 C29 1.439(6) .
O28 H28 0.84(5) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O18 H18 Cl1 0.86(4) 2.22(4) 3.056(3) 163(4) 3_565
O28 H28 Cl2 0.84(5) 2.25(5) 3.043(4) 157(5) 11_455
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_4
O10 Fe1 O10 C11 144.2(2) 4_655 .
N17 Fe1 O10 C11 -29.8(2) . .
O10 Fe1 O10 C11 -133.0(2) 2_665 .
O18 Fe1 O10 C11 58.6(2) . .
Cl1 Fe1 O10 C11 -98.5(8) . .
O10 Fe1 O10 Fe1 9.31(10) 4_655 3_565
N17 Fe1 O10 Fe1 -164.71(14) . 3_565
O10 Fe1 O10 Fe1 92.15(9) 2_665 3_565
O18 Fe1 O10 Fe1 -76.33(11) . 3_565
Cl1 Fe1 O10 Fe1 126.6(8) . 3_565
O10 Fe1 O10 Fe1 -88.19(10) 4_655 2_665
N17 Fe1 O10 Fe1 97.80(12) . 2_665
O10 Fe1 O10 Fe1 -5.34(13) 2_665 2_665
O18 Fe1 O10 Fe1 -173.83(10) . 2_665
Cl1 Fe1 O10 Fe1 29.1(9) . 2_665
Fe1 O10 C11 C12 153.8(2) 3_565 .
Fe1 O10 C11 C12 35.1(4) . .
Fe1 O10 C11 C12 -80.1(4) 2_665 .
O10 C11 C12 N17 -19.2(5) . .
O10 C11 C12 C13 160.4(4) . .
N17 C12 C13 C14 1.0(6) . .
C11 C12 C13 C14 -178.6(4) . .
C12 C13 C14 C15 -0.2(7) . .
C13 C14 C15 C16 -0.3(7) . .
C14 C15 C16 N17 0.2(7) . .
C13 C12 N17 C16 -1.1(6) . .
C11 C12 N17 C16 178.5(4) . .
C13 C12 N17 Fe1 174.5(3) . .
C11 C12 N17 Fe1 -5.9(4) . .
C15 C16 N17 C12 0.5(6) . .
C15 C16 N17 Fe1 -174.4(3) . .
O10 Fe1 N17 C12 2.8(5) 4_655 .
O10 Fe1 N17 C12 19.1(3) . .
O10 Fe1 N17 C12 96.9(3) 2_665 .
O18 Fe1 N17 C12 -73.4(3) . .
Cl1 Fe1 N17 C12 -165.9(3) . .
O10 Fe1 N17 C16 178.0(3) 4_655 .
O10 Fe1 N17 C16 -165.7(4) . .
O10 Fe1 N17 C16 -87.9(3) 2_665 .
O18 Fe1 N17 C16 101.7(3) . .
Cl1 Fe1 N17 C16 9.3(3) . .
O10 Fe1 O18 C19 -177.7(3) 4_655 .
O10 Fe1 O18 C19 -94.9(3) . .
N17 Fe1 O18 C19 -18.7(3) . .
O10 Fe1 O18 C19 -153.3(4) 2_665 .
Cl1 Fe1 O18 C19 83.1(3) . .
O20 Fe2 O20 C21 -146.5(3) 12 .
N27 Fe2 O20 C21 27.3(2) . .
O20 Fe2 O20 C21 130.8(2) 2_565 .
O28 Fe2 O20 C21 -58.7(2) . .
Cl2 Fe2 O20 C21 95.6(7) . .
O20 Fe2 O20 Fe2 -10.34(11) 12 11_455
N27 Fe2 O20 Fe2 163.46(14) . 11_455
O20 Fe2 O20 Fe2 -93.11(10) 2_565 11_455
O28 Fe2 O20 Fe2 77.43(12) . 11_455
Cl2 Fe2 O20 Fe2 -128.3(6) . 11_455
O20 Fe2 O20 Fe2 87.01(11) 12 2_565
N27 Fe2 O20 Fe2 -99.19(13) . 2_565
O20 Fe2 O20 Fe2 4.24(14) 2_565 2_565
O28 Fe2 O20 Fe2 174.78(12) . 2_565
Cl2 Fe2 O20 Fe2 -31.0(8) . 2_565
Fe2 O20 C21 C22 -155.6(2) 11_455 .
Fe2 O20 C21 C22 -35.8(4) . .
Fe2 O20 C21 C22 80.0(3) 2_565 .
O20 C21 C22 N27 25.0(5) . .
O20 C21 C22 C23 -156.9(4) . .
N27 C22 C23 C24 0.7(6) . .
C21 C22 C23 C24 -177.3(4) . .
C22 C23 C24 C25 0.4(6) . .
C23 C24 C25 C26 -1.1(6) . .
C24 C25 C26 N27 0.9(7) . .
C23 C22 N27 C26 -1.0(6) . .
C21 C22 N27 C26 177.2(4) . .
C23 C22 N27 Fe2 179.8(3) . .
C21 C22 N27 Fe2 -2.1(4) . .
C25 C26 N27 C22 0.1(6) . .
C25 C26 N27 Fe2 179.3(3) . .
O20 Fe2 N27 C22 3.7(5) 12 .
O20 Fe2 N27 C22 -13.4(3) . .
O20 Fe2 N27 C22 -90.2(3) 2_565 .
O28 Fe2 N27 C22 78.8(3) . .
Cl2 Fe2 N27 C22 173.2(3) . .
O20 Fe2 N27 C26 -175.5(3) 12 .
O20 Fe2 N27 C26 167.5(4) . .
O20 Fe2 N27 C26 90.6(3) 2_565 .
O28 Fe2 N27 C26 -100.4(3) . .
Cl2 Fe2 N27 C26 -6.0(4) . .
O20 Fe2 O28 C29 -94.7(4) 12 .
O20 Fe2 O28 C29 -177.7(4) . .
N27 Fe2 O28 C29 105.9(4) . .
O20 Fe2 O28 C29 -131.1(6) 2_565 .
Cl2 Fe2 O28 C29 5.3(4) . .
