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#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/62/4326290.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_4326290
loop_
_publ_author_name
'Miguel Clemente-León'
'Eugenio Coronado'
'Maurici López-Jordà'
'João C. Waerenborgh'
_publ_section_title
;
 Multifunctional Magnetic Materials Obtained by Insertion of
 Spin-Crossover FeIII Complexes into Chiral 3D Bimetallic Oxalate-Based
 Ferromagnets
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9122
_journal_page_last               9130
_journal_paper_doi               10.1021/ic201293f
_journal_volume                  50
_journal_year                    2011
_chemical_absolute_configuration unk
_chemical_formula_sum            'C26.5 H23.5 Cl2 Cr Fe Mn N4.5 O15'
_chemical_formula_weight         878.69
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   13.3082(3)
_cell_length_b                   15.6219(4)
_cell_length_c                   16.4727(5)
_cell_measurement_temperature    120(2)
_cell_volume                     3424.66(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_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  0.0616
_diffrn_reflns_av_sigmaI/netI    0.1220
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            55567
_diffrn_reflns_theta_full        32.60
_diffrn_reflns_theta_max         32.60
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.325
_exptl_absorpt_correction_T_max  0.9130
_exptl_absorpt_correction_T_min  0.8160
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             1772
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.737
_refine_diff_density_min         -1.469
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.001(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         11701
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0481P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1107
_reflns_number_gt                6464
_reflns_number_total             11701
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic201293f_si_003.cif
_cod_data_source_block           546orto
_cod_original_formula_sum        'C26.50 H23.50 Cl2 Cr Fe Mn N4.50 O15'
_cod_database_code               4326290
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'
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
C1 C 0.0356(3) 0.8242(3) 0.3787(3) 0.0272(9) Uani 1 1 d .
C2 C 0.0081(3) 0.8096(3) 0.2990(3) 0.0356(10) Uani 1 1 d .
H2 H 0.0152 0.7539 0.2767 0.043 Uiso 1 1 calc R
C3 C -0.0297(3) 0.8750(3) 0.2510(3) 0.0452(12) Uani 1 1 d .
H3 H -0.0490 0.8634 0.1965 0.054 Uiso 1 1 calc R
C4 C -0.0394(3) 0.9565(3) 0.2815(3) 0.0379(11) Uani 1 1 d .
C5 C -0.0117(3) 0.9734(3) 0.3583(3) 0.0348(10) Uani 1 1 d .
H5 H -0.0177 1.0302 0.3784 0.042 Uiso 1 1 calc R
C6 C 0.0260(3) 0.9088(3) 0.4097(3) 0.0279(9) Uani 1 1 d .
C7 C 0.0567(3) 0.9315(3) 0.4911(2) 0.0272(9) Uani 1 1 d .
H7 H 0.0507 0.9899 0.5064 0.033 Uiso 1 1 calc R
C8 C 0.1171(3) 0.9128(2) 0.6254(2) 0.0313(9) Uani 1 1 d .
H8A H 0.0728 0.9615 0.6395 0.038 Uiso 1 1 calc R
H8B H 0.1877 0.9328 0.6264 0.038 Uiso 1 1 calc R
C9 C 0.1028(3) 0.8418(2) 0.6838(2) 0.0286(9) Uani 1 1 d .
H9A H 0.0302 0.8310 0.6921 0.034 Uiso 1 1 calc R
H9B H 0.1330 0.8569 0.7368 0.034 Uiso 1 1 calc R
C10 C 0.2635(3) 0.7645(3) 0.6557(2) 0.0294(9) Uani 1 1 d .
H10A H 0.2881 0.7066 0.6702 0.035 Uiso 1 1 calc R
H10B H 0.2854 0.8048 0.6985 0.035 Uiso 1 1 calc R
C11 C 0.3077(3) 0.7916(2) 0.5739(2) 0.0258(9) Uani 1 1 d .
H11A H 0.3012 0.8542 0.5664 0.031 Uiso 1 1 calc R
H11B H 0.3797 0.7760 0.5707 0.031 Uiso 1 1 calc R
C12 C 0.2813(3) 0.6535(2) 0.5018(3) 0.0346(11) Uani 1 1 d .
H12A H 0.2994 0.6292 0.5553 0.041 Uiso 1 1 calc R
H12B H 0.3406 0.6497 0.4656 0.041 Uiso 1 1 calc R
C13 C 0.1934(3) 0.6050(2) 0.4654(3) 0.0314(9) Uani 1 1 d .
H13A H 0.1827 0.6220 0.4082 0.038 Uiso 1 1 calc R
H13B H 0.2056 0.5425 0.4675 0.038 Uiso 1 1 calc R
C14 C 0.0390(3) 0.5726(2) 0.5329(3) 0.0332(10) Uani 1 1 d .
H14 H 0.0488 0.5160 0.5135 0.040 Uiso 1 1 calc R
C15 C -0.0488(3) 0.5883(3) 0.5790(3) 0.0402(12) Uani 1 1 d .
C16 C -0.1106(4) 0.5187(3) 0.6037(4) 0.0641(18) Uani 1 1 d .
H16 H -0.0944 0.4617 0.5883 0.077 Uiso 1 1 calc R
C17 C -0.1962(3) 0.5357(4) 0.6512(4) 0.0630(18) Uani 1 1 d .
C18 C -0.2186(4) 0.6147(4) 0.6748(3) 0.0580(15) Uani 1 1 d .
H18 H -0.2759 0.6238 0.7082 0.070 Uiso 1 1 calc R
C19 C -0.1619(3) 0.6821(3) 0.6525(3) 0.0464(12) Uani 1 1 d .
H19 H -0.1800 0.7378 0.6704 0.056 Uiso 1 1 calc R
C20 C -0.0770(3) 0.6720(3) 0.6037(3) 0.0316(10) Uani 1 1 d .
C21 C 0.0137(3) 0.7681(2) 0.8555(2) 0.0209(8) Uani 1 1 d .
C22 C -0.0679(3) 0.6976(2) 0.8492(2) 0.0228(8) Uani 1 1 d .
C23 C -0.2341(3) 0.8711(2) 1.0277(3) 0.0232(8) Uani 1 1 d .
C24 C -0.3325(3) 0.8696(2) 0.9776(2) 0.0236(8) Uani 1 1 d .
C25 C -0.1451(3) 0.9591(2) 0.7082(2) 0.0214(8) Uani 1 1 d .
C26 C -0.1584(3) 1.0264(2) 0.7766(2) 0.0231(8) Uani 1 1 d .
N1 N 0.0914(2) 0.87913(19) 0.54467(19) 0.0243(7) Uani 1 1 d .
N2 N 0.1520(2) 0.7639(2) 0.6506(2) 0.0282(7) Uani 1 1 d .
H2A H 0.1288 0.7171 0.6801 0.034 Uiso 1 1 calc R
N3 N 0.2486(2) 0.7447(2) 0.51077(19) 0.0252(7) Uani 1 1 d .
H3A H 0.2600 0.7718 0.4614 0.030 Uiso 1 1 calc R
N4 N 0.1061(2) 0.6279(2) 0.5152(2) 0.0279(7) Uani 1 1 d .
O1 O 0.0690(2) 0.75946(17) 0.42138(17) 0.0313(6) Uani 1 1 d .
O2 O -0.03017(18) 0.74185(18) 0.57879(19) 0.0349(7) Uani 1 1 d .
O10 O 0.10314(18) 0.74132(14) 0.85631(15) 0.0238(5) Uani 1 1 d .
O11 O -0.03442(18) 0.62226(14) 0.84465(17) 0.0241(6) Uani 1 1 d .
O12 O -0.01233(18) 0.84468(14) 0.85804(18) 0.0243(6) Uani 1 1 d .
O13 O -0.15705(18) 0.72124(15) 0.84788(18) 0.0272(6) Uani 1 1 d .
O14 O -0.15333(19) 0.86882(17) 0.98980(17) 0.0293(6) Uani 1 1 d .
O15 O 0.25494(18) 0.62063(16) 0.89702(15) 0.0236(6) Uani 1 1 d .
O16 O -0.3272(2) 0.85912(16) 0.90303(16) 0.0284(6) Uani 1 1 d .
O17 O 0.08785(18) 0.62046(15) 0.98209(15) 0.0235(6) Uani 1 1 d .
O18 O -0.1604(2) 0.88296(16) 0.72581(16) 0.0276(6) Uani 1 1 d .
O19 O 0.11907(18) 0.48830(14) 0.86023(16) 0.0212(5) Uani 1 1 d .
O20 O -0.1783(2) 1.00137(14) 0.84530(16) 0.0256(6) Uani 1 1 d .
O21 O 0.14515(19) 0.60360(15) 0.74629(15) 0.0238(6) Uani 1 1 d .
Cl1 Cl -0.08505(11) 1.03757(9) 0.21919(9) 0.0641(4) Uani 1 1 d .
Cl2 Cl -0.27197(10) 0.44740(12) 0.67456(17) 0.1363(11) Uani 1 1 d .
Cr Cr 0.11215(4) 0.61551(3) 0.86353(4) 0.02004(13) Uani 1 1 d .
Mn Mn -0.17530(5) 0.86006(3) 0.85701(4) 0.02636(14) Uani 1 1 d .
Fe Fe 0.09951(4) 0.75243(3) 0.53407(3) 0.02160(12) Uani 1 1 d .
N1S N 0.3192(9) 0.0727(10) 0.5583(7) 0.119(6) Uani 0.50 1 d PD
O1S O 0.2420(7) 0.0544(6) 0.5290(5) 0.081(3) Uani 0.50 1 d PD
O2S O 0.3601(13) 0.0130(9) 0.5996(9) 0.168(7) Uani 0.50 1 d P
C1S C 0.3637(10) 0.1453(7) 0.5548(8) 0.069(4) Uani 0.50 1 d P
H1S1 H 0.4272 0.1422 0.5848 0.104 Uiso 0.50 1 calc PR
H1S2 H 0.3207 0.1893 0.5790 0.104 Uiso 0.50 1 calc PR
H1S3 H 0.3772 0.1598 0.4980 0.104 Uiso 0.50 1 calc PR
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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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
O1 C1 C2 118.3(4) . .
O1 C1 C6 123.7(4) . .
C2 C1 C6 118.0(4) . .
C1 C2 C3 121.2(4) . .
C1 C2 H2 119.4 . .
C3 C2 H2 119.4 . .
C4 C3 C2 120.5(5) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C5 C4 C3 120.1(4) . .
C5 C4 Cl1 120.5(4) . .
C3 C4 Cl1 119.4(4) . .
C4 C5 C6 121.5(4) . .
C4 C5 H5 119.3 . .
C6 C5 H5 119.3 . .
C5 C6 C1 118.8(4) . .
C5 C6 C7 118.8(4) . .
C1 C6 C7 122.4(4) . .
N1 C7 C6 125.4(4) . .
N1 C7 H7 117.3 . .
C6 C7 H7 117.3 . .
N1 C8 C9 106.8(3) . .
N1 C8 H8A 110.4 . .
C9 C8 H8A 110.4 . .
N1 C8 H8B 110.4 . .
C9 C8 H8B 110.4 . .
H8A C8 H8B 108.6 . .
C8 C9 N2 108.6(3) . .
C8 C9 H9A 110.0 . .
N2 C9 H9A 110.0 . .
C8 C9 H9B 110.0 . .
N2 C9 H9B 110.0 . .
H9A C9 H9B 108.4 . .
N2 C10 C11 109.6(3) . .
N2 C10 H10A 109.7 . .
C11 C10 H10A 109.7 . .
N2 C10 H10B 109.7 . .
C11 C10 H10B 109.7 . .
H10A C10 H10B 108.2 . .
N3 C11 C10 105.9(3) . .
N3 C11 H11A 110.5 . .
C10 C11 H11A 110.5 . .
N3 C11 H11B 110.5 . .
C10 C11 H11B 110.5 . .
H11A C11 H11B 108.7 . .
N3 C12 C13 106.9(3) . .
N3 C12 H12A 110.3 . .
C13 C12 H12A 110.3 . .
N3 C12 H12B 110.3 . .
C13 C12 H12B 110.3 . .
H12A C12 H12B 108.6 . .
N4 C13 C12 105.6(3) . .
N4 C13 H13A 110.6 . .
C12 C13 H13A 110.6 . .
N4 C13 H13B 110.6 . .
C12 C13 H13B 110.6 . .
H13A C13 H13B 108.8 . .
N4 C14 C15 125.7(4) . .
N4 C14 H14 117.2 . .
C15 C14 H14 117.2 . .
C14 C15 C20 122.1(4) . .
C14 C15 C16 119.9(4) . .
C20 C15 C16 118.0(4) . .
C17 C16 C15 118.8(5) . .
C17 C16 H16 120.6 . .
C15 C16 H16 120.6 . .
C18 C17 C16 121.4(5) . .
C18 C17 Cl2 122.6(5) . .
C16 C17 Cl2 116.1(5) . .
C17 C18 C19 121.3(5) . .
C17 C18 H18 119.3 . .
C19 C18 H18 119.3 . .
C18 C19 C20 121.5(5) . .
C18 C19 H19 119.3 . .
C20 C19 H19 119.3 . .
O2 C20 C19 117.8(4) . .
O2 C20 C15 123.1(4) . .
C19 C20 C15 118.9(4) . .
O12 C21 O10 125.5(3) . .
O12 C21 C22 119.3(3) . .
O10 C21 C22 115.1(3) . .
O13 C22 O11 127.9(3) . .
O13 C22 C21 117.2(3) . .
O11 C22 C21 114.9(3) . .
O14 C23 O15 126.8(4) . 3_467
O14 C23 C24 117.6(4) . .
O15 C23 C24 115.5(3) 3_467 .
O16 C24 O17 125.9(4) . 3_467
O16 C24 C23 118.8(3) . .
O17 C24 C23 115.3(3) 3_467 .
O18 C25 O19 126.8(3) . 4_556
O18 C25 C26 117.4(3) . .
O19 C25 C26 115.8(3) 4_556 .
O20 C26 O21 127.2(3) . 4_556
O20 C26 C25 118.7(3) . .
O21 C26 C25 114.1(3) 4_556 .
C7 N1 C8 118.4(3) . .
C7 N1 Fe 126.2(3) . .
C8 N1 Fe 115.0(2) . .
C9 N2 C10 114.5(3) . .
C9 N2 Fe 105.4(2) . .
C10 N2 Fe 113.1(2) . .
C9 N2 H2A 107.8 . .
C10 N2 H2A 107.8 . .
Fe N2 H2A 107.8 . .
C11 N3 C12 112.5(3) . .
C11 N3 Fe 110.7(2) . .
C12 N3 Fe 111.1(2) . .
C11 N3 H3A 107.4 . .
C12 N3 H3A 107.4 . .
Fe N3 H3A 107.4 . .
C14 N4 C13 121.1(3) . .
C14 N4 Fe 126.9(3) . .
C13 N4 Fe 111.4(2) . .
C1 O1 Fe 129.8(3) . .
C20 O2 Fe 128.7(3) . .
C21 O10 Cr 112.9(2) . .
C22 O11 Cr 112.9(2) . .
C21 O12 Mn 112.5(2) . .
C22 O13 Mn 113.6(2) . .
C23 O14 Mn 112.6(3) . .
C23 O15 Cr 113.0(2) 3_567 .
C24 O16 Mn 113.6(3) . .
C24 O17 Cr 112.8(2) 3_567 .
C25 O18 Mn 113.6(2) . .
C25 O19 Cr 113.4(2) 4_546 .
C26 O20 Mn 113.2(2) . .
C26 O21 Cr 114.0(2) 4_546 .
O10 Cr O11 82.96(10) . .
O10 Cr O15 92.00(10) . .
O11 Cr O15 171.08(11) . .
O10 Cr O17 90.60(10) . .
O11 Cr O17 89.54(11) . .
O15 Cr O17 83.13(10) . .
O10 Cr O21 92.75(10) . .
O11 Cr O21 94.02(11) . .
O15 Cr O21 93.58(11) . .
O17 Cr O21 175.38(11) . .
O10 Cr O19 174.91(11) . .
O11 Cr O19 95.43(10) . .
O15 Cr O19 90.20(10) . .
O17 Cr O19 94.22(10) . .
O21 Cr O19 82.53(10) . .
O16 Mn O12 157.99(11) . .
O16 Mn O13 96.97(9) . .
O12 Mn O13 77.35(9) . .
O16 Mn O18 115.49(10) . .
O12 Mn O18 86.34(10) . .
O13 Mn O18 94.80(10) . .
O16 Mn O14 77.10(10) . .
O12 Mn O14 82.40(10) . .
O13 Mn O14 96.59(10) . .
O18 Mn O14 161.82(10) . .
O16 Mn O20 91.17(10) . .
O12 Mn O20 97.37(10) . .
O13 Mn O20 169.59(10) . .
O18 Mn O20 75.76(10) . .
O14 Mn O20 91.54(10) . .
O2 Fe O1 101.02(12) . .
O2 Fe N4 90.90(13) . .
O1 Fe N4 84.98(12) . .
O2 Fe N1 90.19(12) . .
O1 Fe N1 90.95(12) . .
N4 Fe N1 175.92(13) . .
O2 Fe N3 165.20(14) . .
O1 Fe N3 91.57(12) . .
N4 Fe N3 82.40(13) . .
N1 Fe N3 97.43(13) . .
O2 Fe N2 87.33(12) . .
O1 Fe N2 168.71(12) . .
N4 Fe N2 102.63(13) . .
N1 Fe N2 81.35(13) . .
N3 Fe N2 81.33(12) . .
O1S N1S O2S 114.5(14) . .
O1S N1S C1S 127.2(18) . .
O2S N1S C1S 118.3(13) . .
N1S C1S H1S1 109.5 . .
N1S C1S H1S2 109.5 . .
H1S1 C1S H1S2 109.5 . .
N1S C1S H1S3 109.5 . .
H1S1 C1S H1S3 109.5 . .
H1S2 C1S H1S3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.309(5) .
C1 C2 1.383(6) .
C1 C6 1.423(5) .
C2 C3 1.385(6) .
C2 H2 0.9500 .
C3 C4 1.376(7) .
C3 H3 0.9500 .
C4 C5 1.343(6) .
C4 Cl1 1.740(5) .
C5 C6 1.411(6) .
C5 H5 0.9500 .
C6 C7 1.446(6) .
C7 N1 1.289(5) .
C7 H7 0.9500 .
C8 N1 1.471(5) .
C8 C9 1.481(5) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 N2 1.486(5) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 N2 1.487(4) .
C10 C11 1.530(5) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 N3 1.496(5) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 N3 1.497(5) .
C12 C13 1.517(6) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 N4 1.467(5) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 N4 1.277(5) .
C14 C15 1.415(6) .
C14 H14 0.9500 .
C15 C20 1.420(6) .
C15 C16 1.422(6) .
C16 C17 1.408(8) .
C16 H16 0.9500 .
C17 C18 1.328(8) .
C17 Cl2 1.752(5) .
C18 C19 1.348(7) .
C18 H18 0.9500 .
C19 C20 1.395(6) .
C19 H19 0.9500 .
C20 O2 1.323(5) .
C21 O12 1.246(4) .
C21 O10 1.262(4) .
C21 C22 1.551(5) .
C22 O13 1.244(4) .
C22 O11 1.260(4) .
C23 O14 1.244(4) .
C23 O15 1.255(5) 3_467
C23 C24 1.548(5) .
C24 O16 1.241(4) .
C24 O17 1.261(4) 3_467
C25 O18 1.242(4) .
C25 O19 1.263(4) 4_556
C25 C26 1.552(5) .
C26 O20 1.225(4) .
C26 O21 1.276(4) 4_556
N1 Fe 1.990(3) .
N2 Fe 2.051(3) .
N2 H2A 0.9300 .
N3 Fe 2.024(3) .
N3 H3A 0.9300 .
N4 Fe 1.972(3) .
O1 Fe 1.903(3) .
O2 Fe 1.884(3) .
O10 Cr 1.973(2) .
O11 Cr 1.978(2) .
O12 Mn 2.182(3) .
O13 Mn 2.187(2) .
O14 Mn 2.211(3) .
O15 C23 1.255(5) 3_567
O15 Cr 1.980(2) .
O16 Mn 2.159(3) .
O17 C24 1.261(4) 3_567
O17 Cr 1.981(3) .
O18 Mn 2.200(3) .
O19 C25 1.263(4) 4_546
O19 Cr 1.990(2) .
O20 Mn 2.216(2) .
O21 C26 1.276(4) 4_546
O21 Cr 1.989(3) .
N1S O1S 1.171(8) .
N1S O2S 1.277(18) .
N1S C1S 1.280(15) .
C1S H1S1 0.9800 .
C1S H1S2 0.9800 .
C1S H1S3 0.9800 .
