#------------------------------------------------------------------------------
#$Date: 2016-03-22 13:01:05 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178969 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/98/4119882.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_4119882
loop_
_publ_author_name
'Miguel Clemente-León'
'Eugenio Coronado'
'Maurici López-Jordà'
'João C. Waerenborgh'
'Cédric Desplanches'
'Hongfeng Wang'
'Jean-François Létard'
'Andreas Hauser'
'Antoine Tissot'
_publ_section_title
;
 Stimuli Responsive Hybrid Magnets: Tuning the Photoinduced Spin-Crossover
 in Fe(III) Complexes Inserted into Layered Magnets
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8655
_journal_page_last               8667
_journal_paper_doi               10.1021/ja402674x
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C27 H26 Br2 Cr Fe Mn N4 O14'
_chemical_formula_weight         953.13
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 109.821(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7115(4)
_cell_length_b                   31.9453(7)
_cell_length_c                   9.5068(3)
_cell_measurement_reflns_used    12978
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.4935
_cell_measurement_theta_min      2.9684
_cell_volume                     3346.04(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'SuperNova, Single source at offset), Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) x-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            72551
_diffrn_reflns_theta_full        30.56
_diffrn_reflns_theta_max         30.56
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    3.580
_exptl_absorpt_correction_T_max  0.8700
_exptl_absorpt_correction_T_min  0.6341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_description       prism
_exptl_crystal_F_000             1892
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.137
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         10248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0545
_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)+(0.0206P)²+12.2030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1098
_reflns_number_gt                8128
_reflns_number_total             10248
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja402674x_si_001.cif
_cod_data_source_block           new
_cod_original_cell_volume        3346.04(17)
_cod_database_code               4119882
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_group
C1 C 0.0430(3) 0.18529(12) -0.1503(4) 0.0175(7) Uani 1 1 d . .
C2 C -0.0539(4) 0.20113(13) -0.2710(4) 0.0209(8) Uani 1 1 d . .
H2 H -0.1349 0.1950 -0.2774 0.025 Uiso 1 1 calc R .
C3 C -0.0337(4) 0.22542(12) -0.3803(5) 0.0227(8) Uani 1 1 d . .
H3 H -0.1009 0.2356 -0.4608 0.027 Uiso 1 1 calc R .
C4 C 0.0839(4) 0.23516(12) -0.3742(5) 0.0229(8) Uani 1 1 d . .
H4 H 0.0971 0.2514 -0.4509 0.027 Uiso 1 1 calc R .
C5 C 0.1808(4) 0.22094(12) -0.2557(5) 0.0221(8) Uani 1 1 d . .
H5 H 0.2610 0.2279 -0.2505 0.026 Uiso 1 1 calc R .
C6 C 0.1633(3) 0.19615(12) -0.1418(4) 0.0176(7) Uani 1 1 d . .
C7 C 0.2679(3) 0.18476(12) -0.0170(5) 0.0208(8) Uani 1 1 d . .
H7 H 0.3446 0.1948 -0.0158 0.025 Uiso 1 1 calc R .
C8 C 0.3806(4) 0.15372(14) 0.2144(6) 0.0322(10) Uani 1 1 d . .
H8A H 0.3923 0.1738 0.2974 0.039 Uiso 1 1 calc R .
H8B H 0.4498 0.1563 0.1774 0.039 Uiso 1 1 calc R .
C9 C 0.3721(4) 0.10984(14) 0.2665(6) 0.0303(10) Uani 1 1 d . .
H9A H 0.3840 0.0897 0.1938 0.036 Uiso 1 1 calc R .
H9B H 0.4367 0.1051 0.3642 0.036 Uiso 1 1 calc R .
C10 C 0.2353(5) 0.11712(16) 0.4230(5) 0.0393(12) Uani 1 1 d . .
H10A H 0.3142 0.1156 0.5054 0.047 Uiso 1 1 calc R .
H10B H 0.1775 0.0984 0.4481 0.047 Uiso 1 1 calc R .
C11 C 0.1882(5) 0.16174(16) 0.4072(5) 0.0414(13) Uani 1 1 d . .
H11A H 0.1532 0.1677 0.4864 0.050 Uiso 1 1 calc R .
H11B H 0.2561 0.1814 0.4195 0.050 Uiso 1 1 calc R .
C12 C -0.0343(4) 0.16147(14) 0.2486(5) 0.0276(9) Uani 1 1 d . .
H12A H -0.0894 0.1778 0.1641 0.033 Uiso 1 1 calc R .
H12B H -0.0454 0.1712 0.3419 0.033 Uiso 1 1 calc R .
C13 C -0.0643(5) 0.11526(15) 0.2257(5) 0.0322(10) Uani 1 1 d . .
H13A H -0.0275 0.0998 0.3207 0.039 Uiso 1 1 calc R .
H13B H -0.1532 0.1110 0.1911 0.039 Uiso 1 1 calc R .
C14 C -0.0712(4) 0.07143(13) 0.0199(5) 0.0250(9) Uani 1 1 d . .
H14 H -0.1454 0.0614 0.0269 0.030 Uiso 1 1 calc R .
C15 C -0.0295(4) 0.05359(13) -0.0930(5) 0.0238(8) Uani 1 1 d . .
C16 C -0.1027(4) 0.02289(13) -0.1884(5) 0.0292(10) Uani 1 1 d . .
H16 H -0.1790 0.0159 -0.1800 0.035 Uiso 1 1 calc R .
C17 C -0.0653(4) 0.00291(15) -0.2931(5) 0.0351(11) Uani 1 1 d . .
H17 H -0.1165 -0.0171 -0.3588 0.042 Uiso 1 1 calc R .
C18 C 0.0490(5) 0.01219(16) -0.3024(5) 0.0382(12) Uani 1 1 d . .
H18 H 0.0764 -0.0024 -0.3722 0.046 Uiso 1 1 calc R .
C19 C 0.1218(4) 0.04217(16) -0.2116(5) 0.0330(10) Uani 1 1 d . .
H19 H 0.1986 0.0482 -0.2202 0.040 Uiso 1 1 calc R .
C20 C 0.0847(4) 0.06412(14) -0.1058(5) 0.0255(9) Uani 1 1 d . .
C21 C 0.5267(3) 0.26244(11) 0.0136(4) 0.0148(7) Uani 1 1 d . .
C22 C 0.6459(3) 0.23982(11) 0.1071(4) 0.0154(7) Uani 1 1 d . .
C23 C 0.4977(3) 0.12632(12) -0.1853(4) 0.0157(7) Uani 1 1 d . .
C24 C 0.6148(3) 0.12238(11) -0.2255(4) 0.0157(7) Uani 1 1 d . .
C25 C 0.4457(3) 0.01427(11) -0.5430(4) 0.0160(7) Uani 1 1 d . .
C26 C 0.5643(3) 0.00788(11) 0.0485(4) 0.0170(7) Uani 1 1 d . .
N1 N -0.0142(3) 0.10026(10) 0.1124(4) 0.0215(7) Uani 1 1 d . .
N2 N 0.0936(3) 0.16795(10) 0.2576(4) 0.0217(7) Uani 1 1 d . .
H2A H 0.1001 0.1955 0.2294 0.026 Uiso 1 1 calc R .
N3 N 0.2504(3) 0.10291(10) 0.2818(4) 0.0217(7) Uani 1 1 d . .
H3A H 0.2352 0.0743 0.2737 0.026 Uiso 1 1 calc R .
N4 N 0.2655(3) 0.16202(11) 0.0932(4) 0.0215(7) Uani 1 1 d . .
O1 O 0.1608(3) 0.09191(10) -0.0214(3) 0.0279(7) Uani 1 1 d . .
O2 O 0.0173(2) 0.16254(9) -0.0497(3) 0.0214(6) Uani 1 1 d . .
O3 O 0.4809(2) 0.28678(8) 0.0840(3) 0.0191(5) Uani 1 1 d . .
O4 O 0.6886(2) 0.24876(8) 0.2429(3) 0.0201(6) Uani 1 1 d . .
O5 O 0.4855(2) 0.25425(8) -0.1232(3) 0.0190(5) Uani 1 1 d . .
O6 O 0.6886(2) 0.21434(8) 0.0373(3) 0.0215(6) Uani 1 1 d . .
O7 O 0.4706(2) 0.16265(9) -0.1560(3) 0.0208(6) Uani 1 1 d . .
O8 O 0.6724(2) 0.15506(9) -0.2242(3) 0.0213(6) Uani 1 1 d . .
O9 O 0.4388(2) 0.09342(9) -0.1883(3) 0.0207(6) Uani 1 1 d . .
O10 O 0.6413(3) 0.08619(9) -0.2553(3) 0.0231(6) Uani 1 1 d . .
O11 O 0.4144(2) 0.04113(8) -0.4655(3) 0.0213(6) Uani 1 1 d . .
O12 O 0.6202(3) 0.02942(8) -0.0167(3) 0.0214(6) Uani 1 1 d . .
O13 O 0.3979(3) 0.00840(8) -0.6803(3) 0.0223(6) Uani 1 1 d . .
O14 O 0.6001(2) -0.00256(8) 0.1837(3) 0.0188(5) Uani 1 1 d . .
Mn1 Mn 0.58562(5) 0.208502(17) -0.18753(6) 0.01269(11) Uani 0.50 1 d P 1
Cr1 Cr 0.58562(5) 0.208502(17) -0.18753(6) 0.01269(11) Uani 0.50 1 d P 2
Mn2 Mn 0.52068(5) 0.040394(17) -0.24011(6) 0.01399(11) Uani 0.50 1 d P 3
Cr2 Cr 0.52068(5) 0.040394(17) -0.24011(6) 0.01399(11) Uani 0.50 1 d P 4
Fe Fe 0.12622(5) 0.130732(17) 0.10344(6) 0.01755(12) Uani 1 1 d . .
C1S C 0.7830(4) 0.11212(12) -0.4839(4) 0.0197(7) Uani 1 1 d . .
H1S1 H 0.8718 0.1130 -0.4630 0.024 Uiso 1 1 calc R .
H1S2 H 0.7688 0.1106 -0.3872 0.024 Uiso 1 1 calc R .
Br1 Br 0.70953(4) 0.162323(12) -0.58877(5) 0.02463(10) Uani 1 1 d . .
Br2 Br 0.71577(4) 0.063343(12) -0.60130(5) 0.02359(9) Uani 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'
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'
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'
Br Br -0.2901 2.4595 '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
O2 C1 C2 118.2(3) . .
O2 C1 C6 123.9(3) . .
C2 C1 C6 117.8(3) . .
C3 C2 C1 121.3(4) . .
C3 C2 H2 119.3 . .
C1 C2 H2 119.3 . .
C2 C3 C4 120.9(4) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
C5 C4 C3 119.2(4) . .
C5 C4 H4 120.4 . .
C3 C4 H4 120.4 . .
C4 C5 C6 121.3(4) . .
C4 C5 H5 119.4 . .
C6 C5 H5 119.4 . .
C5 C6 C1 119.4(4) . .
C5 C6 C7 118.1(4) . .
C1 C6 C7 122.4(4) . .
N4 C7 C6 124.8(4) . .
N4 C7 H7 117.6 . .
C6 C7 H7 117.6 . .
N4 C8 C9 106.3(3) . .
N4 C8 H8A 110.5 . .
C9 C8 H8A 110.5 . .
N4 C8 H8B 110.5 . .
C9 C8 H8B 110.5 . .
H8A C8 H8B 108.7 . .
N3 C9 C8 110.0(3) . .
N3 C9 H9A 109.7 . .
C8 C9 H9A 109.7 . .
N3 C9 H9B 109.7 . .
C8 C9 H9B 109.7 . .
H9A C9 H9B 108.2 . .
N3 C10 C11 110.4(4) . .
N3 C10 H10A 109.6 . .
C11 C10 H10A 109.6 . .
N3 C10 H10B 109.6 . .
C11 C10 H10B 109.6 . .
H10A C10 H10B 108.1 . .
N2 C11 C10 110.3(4) . .
N2 C11 H11A 109.6 . .
C10 C11 H11A 109.6 . .
N2 C11 H11B 109.6 . .
C10 C11 H11B 109.6 . .
H11A C11 H11B 108.1 . .
N2 C12 C13 108.9(3) . .
N2 C12 H12A 109.9 . .
C13 C12 H12A 109.9 . .
N2 C12 H12B 109.9 . .
C13 C12 H12B 109.9 . .
H12A C12 H12B 108.3 . .
N1 C13 C12 107.0(3) . .
N1 C13 H13A 110.3 . .
C12 C13 H13A 110.3 . .
N1 C13 H13B 110.3 . .
C12 C13 H13B 110.3 . .
H13A C13 H13B 108.6 . .
N1 C14 C15 124.2(4) . .
N1 C14 H14 117.9 . .
C15 C14 H14 117.9 . .
C16 C15 C20 119.5(4) . .
C16 C15 C14 117.9(4) . .
C20 C15 C14 122.5(4) . .
C17 C16 C15 121.0(5) . .
C17 C16 H16 119.5 . .
C15 C16 H16 119.5 . .
C16 C17 C18 119.6(4) . .
C16 C17 H17 120.2 . .
C18 C17 H17 120.2 . .
C19 C18 C17 120.6(5) . .
C19 C18 H18 119.7 . .
C17 C18 H18 119.7 . .
C18 C19 C20 121.2(5) . .
C18 C19 H19 119.4 . .
C20 C19 H19 119.4 . .
O1 C20 C19 117.4(4) . .
O1 C20 C15 124.5(4) . .
C19 C20 C15 118.0(4) . .
O5 C21 O3 126.7(3) . .
O5 C21 C22 116.9(3) . .
O3 C21 C22 116.4(3) . .
O4 C22 O6 127.0(3) . .
O4 C22 C21 116.8(3) . .
O6 C22 C21 116.1(3) . .
O9 C23 O7 126.9(3) . .
O9 C23 C24 117.0(3) . .
O7 C23 C24 116.2(3) . .
O8 C24 O10 127.1(4) . .
O8 C24 C23 116.9(3) . .
O10 C24 C23 116.0(3) . .
O13 C25 O11 126.5(3) . .
O13 C25 C25 117.3(4) . 3_654
O11 C25 C25 116.1(4) . 3_654
O12 C26 O14 127.2(4) . .
O12 C26 C26 116.6(4) . 3_655
O14 C26 C26 116.2(4) . 3_655
C14 N1 C13 119.2(4) . .
C14 N1 Fe 125.4(3) . .
C13 N1 Fe 115.1(3) . .
C12 N2 C11 116.4(4) . .
C12 N2 Fe 108.1(2) . .
C11 N2 Fe 110.6(3) . .
C12 N2 H2A 107.1 . .
C11 N2 H2A 107.1 . .
Fe N2 H2A 107.1 . .
C10 N3 C9 116.9(4) . .
C10 N3 Fe 110.6(3) . .
C9 N3 Fe 106.9(3) . .
C10 N3 H3A 107.4 . .
C9 N3 H3A 107.4 . .
Fe N3 H3A 107.4 . .
C7 N4 C8 118.3(4) . .
C7 N4 Fe 125.7(3) . .
C8 N4 Fe 115.5(3) . .
C20 O1 Fe 126.2(3) . .
C1 O2 Fe 127.0(2) . .
C21 O3 Cr1 112.9(2) . 4_566
C21 O3 Mn1 112.9(2) . 4_566
Cr1 O3 Mn1 0.000(18) 4_566 4_566
C22 O4 Cr1 114.1(2) . 4_566
C22 O4 Mn1 114.1(2) . 4_566
Cr1 O4 Mn1 0.00(4) 4_566 4_566
C21 O5 Mn1 113.1(2) . .
C22 O6 Mn1 113.9(2) . .
C23 O7 Mn1 113.1(2) . .
C24 O8 Mn1 113.5(2) . .
C23 O9 Mn2 113.1(2) . .
C24 O10 Mn2 114.1(2) . .
C25 O11 Mn2 113.7(2) . .
C26 O12 Mn2 113.2(2) . .
C25 O13 Cr2 113.0(2) . 3_654
C25 O13 Mn2 113.0(2) . 3_654
Cr2 O13 Mn2 0.00(4) 3_654 3_654
C26 O14 Cr2 113.6(2) . 3_655
C26 O14 Mn2 113.6(2) . 3_655
Cr2 O14 Mn2 0.00(3) 3_655 3_655
O4 Mn1 O8 96.73(11) 4_565 .
O4 Mn1 O6 94.10(11) 4_565 .
O8 Mn1 O6 95.73(11) . .
O4 Mn1 O7 170.21(11) 4_565 .
O8 Mn1 O7 79.80(10) . .
O6 Mn1 O7 95.36(11) . .
O4 Mn1 O5 94.45(11) 4_565 .
O8 Mn1 O5 168.25(11) . .
O6 Mn1 O5 79.85(10) . .
O7 Mn1 O5 89.71(10) . .
O4 Mn1 O3 79.75(10) 4_565 4_565
O8 Mn1 O3 91.87(11) . 4_565
O6 Mn1 O3 170.75(11) . 4_565
O7 Mn1 O3 91.16(11) . 4_565
O5 Mn1 O3 93.65(10) . 4_565
O14 Mn2 O10 167.03(11) 3_655 .
O14 Mn2 O12 80.33(10) 3_655 .
O10 Mn2 O12 91.77(11) . .
O14 Mn2 O11 92.91(11) 3_655 .
O10 Mn2 O11 95.97(11) . .
O12 Mn2 O11 170.75(11) . .
O14 Mn2 O9 90.22(11) 3_655 .
O10 Mn2 O9 79.76(10) . .
O12 Mn2 O9 92.24(11) . .
O11 Mn2 O9 94.10(11) . .
O14 Mn2 O13 95.39(11) 3_655 3_654
O10 Mn2 O13 95.47(11) . 3_654
O12 Mn2 O13 94.43(11) . 3_654
O11 Mn2 O13 79.83(11) . 3_654
O9 Mn2 O13 171.92(11) . 3_654
O1 Fe O2 95.98(13) . .
O1 Fe N1 93.71(14) . .
O2 Fe N1 86.70(13) . .
O1 Fe N4 86.73(14) . .
O2 Fe N4 92.52(13) . .
N1 Fe N4 179.14(15) . .
O1 Fe N2 173.49(14) . .
O2 Fe N2 89.90(13) . .
N1 Fe N2 83.80(14) . .
N4 Fe N2 95.84(14) . .
O1 Fe N3 89.53(14) . .
O2 Fe N3 173.17(13) . .
N1 Fe N3 96.99(14) . .
N4 Fe N3 83.75(14) . .
N2 Fe N3 84.81(13) . .
Br2 C1S Br1 110.52(19) . .
Br2 C1S H1S1 109.5 . .
Br1 C1S H1S1 109.5 . .
Br2 C1S H1S2 109.5 . .
Br1 C1S H1S2 109.5 . .
H1S1 C1S H1S2 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.314(5) .
C1 C2 1.406(5) .
C1 C6 1.427(5) .
C2 C3 1.380(6) .
C2 H2 0.9500 .
C3 C4 1.395(6) .
C3 H3 0.9500 .
C4 C5 1.377(6) .
C4 H4 0.9500 .
C5 C6 1.411(6) .
C5 H5 0.9500 .
C6 C7 1.434(5) .
C7 N4 1.283(5) .
C7 H7 0.9500 .
C8 N4 1.470(5) .
C8 C9 1.501(6) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 N3 1.497(6) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 N3 1.483(6) .
C10 C11 1.517(7) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 N2 1.490(6) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 N2 1.486(5) .
C12 C13 1.516(6) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 N1 1.471(5) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 N1 1.292(5) .
C14 C15 1.440(6) .
C14 H14 0.9500 .
C15 C16 1.411(6) .
C15 C20 1.423(6) .
C16 C17 1.373(7) .
C16 H16 0.9500 .
C17 C18 1.403(7) .
C17 H17 0.9500 .
C18 C19 1.375(6) .
C18 H18 0.9500 .
C19 C20 1.410(6) .
C19 H19 0.9500 .
C20 O1 1.320(5) .
C21 O5 1.252(5) .
C21 O3 1.258(4) .
C21 C22 1.555(5) .
C22 O4 1.249(5) .
C22 O6 1.257(5) .
C23 O9 1.252(5) .
C23 O7 1.259(4) .
C23 C24 1.549(5) .
C24 O8 1.241(4) .
C24 O10 1.254(4) .
C25 O13 1.248(5) .
C25 O11 1.263(5) .
C25 C25 1.552(7) 3_654
C26 O12 1.250(4) .
C26 O14 1.254(5) .
C26 C26 1.558(7) 3_655
N1 Fe 1.938(3) .
N2 Fe 2.021(3) .
N2 H2A 0.9300 .
N3 Fe 2.027(3) .
N3 H3A 0.9300 .
N4 Fe 1.944(3) .
O1 Fe 1.853(3) .
O2 Fe 1.876(3) .
O3 Cr1 2.107(3) 4_566
O3 Mn1 2.107(3) 4_566
O4 Cr1 2.073(3) 4_566
O4 Mn1 2.073(3) 4_566
O5 Mn1 2.091(3) .
O6 Mn1 2.076(3) .
O7 Mn1 2.080(3) .
O8 Mn1 2.076(3) .
O9 Mn2 2.086(3) .
O10 Mn2 2.073(3) .
O11 Mn2 2.082(3) .
O12 Mn2 2.076(3) .
O13 Cr2 2.098(3) 3_654
O13 Mn2 2.098(3) 3_654
O14 Cr2 2.065(3) 3_655
O14 Mn2 2.065(3) 3_655
Mn1 O4 2.073(3) 4_565
Mn1 O3 2.107(3) 4_565
Mn2 O14 2.065(3) 3_655
Mn2 O13 2.098(3) 3_654
C1S Br2 1.923(4) .
C1S Br1 1.930(4) .
C1S H1S1 0.9900 .
C1S H1S2 0.9900 .
