#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/55/1515550.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_1515550
loop_
_publ_author_name
'Clemente-León, Miguel'
'Coronado, Eugenio'
'López-Jordà, Maurici'
'Desplanches, Cédric'
'Asthana, Saket'
'Wang, Hongfeng'
'Létard, Jean-François'
_publ_section_title
;
 A hybrid magnet with coexistence of ferromagnetism and photoinduced
 Fe(iii) spin-crossover
;
_journal_issue                   6
_journal_name_full               'Chemical Science'
_journal_page_first              1121
_journal_paper_doi               10.1039/c1sc00015b
_journal_volume                  2
_journal_year                    2011
_chemical_formula_sum            'C27 H26 Cl2 Cr Fe Mn N4 O14'
_chemical_formula_weight         864.21
_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                 110.199(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5602(4)
_cell_length_b                   31.6268(12)
_cell_length_c                   9.5237(4)
_cell_measurement_reflns_used    6961
_cell_measurement_temperature    92(2)
_cell_measurement_theta_max      32.4716
_cell_measurement_theta_min      2.9819
_cell_volume                     3267.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      92(2)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.913
_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  0.0557
_diffrn_reflns_av_sigmaI/netI    0.1263
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            29715
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.55
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    1.384
_exptl_absorpt_correction_T_max  0.8973
_exptl_absorpt_correction_T_min  0.7693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.059
_refine_diff_density_min         -1.064
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         10846
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0546
_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)+(0.0499P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1230
_reflns_number_gt                6039
_reflns_number_total             10846
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00015b.txt
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1515550
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 0.9635(3) 0.18452(10) 1.1493(4) 0.0176(7) Uani 1 1 d . .
C2 C 1.0632(3) 0.19870(10) 1.2733(4) 0.0203(7) Uani 1 1 d . .
H2 H 1.1449 0.1914 1.2811 0.024 Uiso 1 1 calc R .
C3 C 1.0439(3) 0.22317(10) 1.3842(4) 0.0230(7) Uani 1 1 d . .
H3 H 1.1121 0.2323 1.4675 0.028 Uiso 1 1 calc R .
C4 C 0.9243(3) 0.23442(10) 1.3735(4) 0.0237(8) Uani 1 1 d . .
H4 H 0.9111 0.2511 1.4497 0.028 Uiso 1 1 calc R .
C5 C 0.8263(3) 0.22138(10) 1.2529(4) 0.0216(7) Uani 1 1 d . .
H5 H 0.7452 0.2292 1.2464 0.026 Uiso 1 1 calc R .
C6 C 0.8424(3) 0.19678(10) 1.1392(4) 0.0176(7) Uani 1 1 d . .
C7 C 0.7369(3) 0.18649(10) 1.0121(4) 0.0211(7) Uani 1 1 d . .
H7 H 0.6599 0.1977 1.0090 0.025 Uiso 1 1 calc R .
C8 C 0.6217(3) 0.15526(11) 0.7783(4) 0.0305(9) Uani 1 1 d . .
H8A H 0.6124 0.1753 0.6952 0.037 Uiso 1 1 calc R .
H8B H 0.5507 0.1589 0.8127 0.037 Uiso 1 1 calc R .
C9 C 0.6269(3) 0.11110(11) 0.7277(4) 0.0281(8) Uani 1 1 d . .
H9A H 0.5611 0.1065 0.6297 0.034 Uiso 1 1 calc R .
H9B H 0.6136 0.0911 0.8006 0.034 Uiso 1 1 calc R .
C10 C 0.7648(4) 0.11814(12) 0.5735(4) 0.0386(10) Uani 1 1 d . .
H10A H 0.6838 0.1177 0.4916 0.046 Uiso 1 1 calc R .
H10B H 0.8207 0.0987 0.5460 0.046 Uiso 1 1 calc R .
C11 C 0.8168(4) 0.16227(12) 0.5919(4) 0.0368(10) Uani 1 1 d . .
H11A H 0.8520 0.1680 0.5126 0.044 Uiso 1 1 calc R .
H11B H 0.7498 0.1829 0.5808 0.044 Uiso 1 1 calc R .
C12 C 1.0430(3) 0.15904(11) 0.7489(4) 0.0294(9) Uani 1 1 d . .
H12A H 1.1016 0.1752 0.8323 0.035 Uiso 1 1 calc R .
H12B H 1.0540 0.1679 0.6546 0.035 Uiso 1 1 calc R .
C13 C 1.0674(4) 0.11221(12) 0.7735(5) 0.0337(9) Uani 1 1 d . .
H13A H 1.0277 0.0966 0.6789 0.040 Uiso 1 1 calc R .
H13B H 1.1572 0.1067 0.8080 0.040 Uiso 1 1 calc R .
C14 C 1.0727(3) 0.06946(11) 0.9816(4) 0.0251(8) Uani 1 1 d . .
H14 H 1.1474 0.0584 0.9760 0.030 Uiso 1 1 calc R .
C15 C 1.0293(3) 0.05292(11) 1.0952(4) 0.0234(7) Uani 1 1 d . .
C16 C 1.1015(3) 0.02246(11) 1.1936(4) 0.0281(8) Uani 1 1 d . .
H16 H 1.1793 0.0151 1.1876 0.034 Uiso 1 1 calc R .
C17 C 1.0628(4) 0.00305(12) 1.2984(4) 0.0328(9) Uani 1 1 d . .
H17 H 1.1138 -0.0171 1.3656 0.039 Uiso 1 1 calc R .
C18 C 0.9463(4) 0.01352(12) 1.3047(5) 0.0367(10) Uani 1 1 d . .
H18 H 0.9175 -0.0005 1.3746 0.044 Uiso 1 1 calc R .
C19 C 0.8737(3) 0.04362(12) 1.2116(4) 0.0310(9) Uani 1 1 d . .
H19 H 0.7962 0.0507 1.2192 0.037 Uiso 1 1 calc R .
C20 C 0.9133(3) 0.06426(10) 1.1044(4) 0.0227(7) Uani 1 1 d . .
C21 C 0.3528(3) 0.23913(9) 0.8746(4) 0.0155(7) Uani 1 1 d . .
C22 C 0.4734(3) 0.26213(9) 0.9684(4) 0.0169(7) Uani 1 1 d . .
C23 C 0.3854(3) 0.12246(10) 1.2191(3) 0.0168(7) Uani 1 1 d . .
C24 C 0.5045(3) 0.12594(9) 1.1789(3) 0.0150(6) Uani 1 1 d . .
C25 C 0.4443(3) -0.01421(10) 1.4577(4) 0.0195(7) Uani 1 1 d . .
C26 C 0.5644(3) -0.00821(9) 1.0491(4) 0.0161(7) Uani 1 1 d . .
N1 N 0.7376(2) 0.16335(9) 0.9018(3) 0.0217(6) Uani 1 1 d . .
N2 N 0.7499(3) 0.10341(8) 0.7143(3) 0.0231(6) Uani 1 1 d . .
H2A H 0.7639 0.0744 0.7213 0.028 Uiso 1 1 calc R .
N3 N 0.9140(3) 0.16766(9) 0.7408(3) 0.0232(6) Uani 1 1 d . .
H3A H 0.9110 0.1956 0.7697 0.028 Uiso 1 1 calc R .
N4 N 1.0165(3) 0.09832(9) 0.8870(3) 0.0241(7) Uani 1 1 d . .
O1 O 0.98919(19) 0.16179(7) 1.0481(3) 0.0224(5) Uani 1 1 d . .
O2 O 0.8380(2) 0.09228(7) 1.0176(3) 0.0263(6) Uani 1 1 d . .
O3 O 0.3101(2) 0.24761(7) 0.7382(3) 0.0219(5) Uani 1 1 d . .
O4 O 0.3104(2) 0.21366(7) 0.9447(3) 0.0229(5) Uani 1 1 d . .
O5 O 0.51966(19) 0.28649(6) 0.8988(3) 0.0207(5) Uani 1 1 d . .
O6 O 0.51531(19) 0.25414(6) 1.1056(3) 0.0196(5) Uani 1 1 d . .
O7 O 0.3264(2) 0.15563(7) 1.2132(3) 0.0216(5) Uani 1 1 d . .
O8 O 0.3600(2) 0.08642(7) 1.2543(3) 0.0232(5) Uani 1 1 d . .
O9 O 0.5307(2) 0.16186(7) 1.1438(3) 0.0208(5) Uani 1 1 d . .
O10 O 0.5651(2) 0.09288(7) 1.1872(3) 0.0196(5) Uani 1 1 d . .
O11 O 0.3968(2) -0.00865(7) 1.3188(3) 0.0240(5) Uani 1 1 d . .
O12 O 0.4116(2) -0.04050(7) 1.5335(3) 0.0237(5) Uani 1 1 d . .
O13 O 0.60069(19) 0.00071(7) 1.1851(3) 0.0193(5) Uani 1 1 d . .
O14 O 0.62119(19) -0.02979(7) 0.9836(3) 0.0210(5) Uani 1 1 d . .
C1S C 0.2217(3) 0.11086(10) 1.4850(4) 0.0242(8) Uani 1 1 d . .
H1S1 H 0.1328 0.1129 1.4697 0.029 Uiso 1 1 calc R .
H1S2 H 0.2307 0.1085 1.3856 0.029 Uiso 1 1 calc R .
Cl1 Cl 0.29834(9) 0.15688(3) 1.57698(11) 0.0339(2) Uani 1 1 d . .
Cl2 Cl 0.28436(9) 0.06567(3) 1.59248(11) 0.0314(2) Uani 1 1 d . .
Fe Fe 0.87702(4) 0.130678(15) 0.89347(6) 0.01886(12) Uani 1 1 d . .
Mn1 Mn 0.41338(5) 0.208694(14) 1.17050(6) 0.01459(11) Uani 0.50 1 d P 1
Cr1 Cr 0.41338(5) 0.208694(14) 1.17050(6) 0.01459(11) Uani 0.50 1 d P 2
Mn2 Mn 0.48110(5) 0.039915(15) 1.24054(6) 0.01531(11) Uani 0.50 1 d P 3
Cr2 Cr 0.48110(5) 0.039915(15) 1.24054(6) 0.01531(11) Uani 0.50 1 d P 4
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 117.5(3) . .
O1 C1 C6 124.4(3) . .
C2 C1 C6 118.1(3) . .
C3 C2 C1 121.0(3) . .
C3 C2 H2 119.5 . .
C1 C2 H2 119.5 . .
C2 C3 C4 120.1(3) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C5 C4 C3 119.7(3) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C4 C5 C6 121.6(3) . .
C4 C5 H5 119.2 . .
C6 C5 H5 119.2 . .
C5 C6 C1 119.4(3) . .
C5 C6 C7 118.7(3) . .
C1 C6 C7 121.8(3) . .
N1 C7 C6 125.4(3) . .
N1 C7 H7 117.3 . .
C6 C7 H7 117.3 . .
N1 C8 C9 107.2(3) . .
N1 C8 H8A 110.3 . .
C9 C8 H8A 110.3 . .
N1 C8 H8B 110.3 . .
C9 C8 H8B 110.3 . .
H8A C8 H8B 108.5 . .
C8 C9 N2 109.1(3) . .
C8 C9 H9A 109.9 . .
N2 C9 H9A 109.9 . .
C8 C9 H9B 109.9 . .
N2 C9 H9B 109.9 . .
H9A C9 H9B 108.3 . .
N2 C10 C11 110.6(3) . .
N2 C10 H10A 109.5 . .
C11 C10 H10A 109.5 . .
N2 C10 H10B 109.5 . .
C11 C10 H10B 109.5 . .
H10A C10 H10B 108.1 . .
N3 C11 C10 111.0(3) . .
N3 C11 H11A 109.4 . .
C10 C11 H11A 109.4 . .
N3 C11 H11B 109.4 . .
C10 C11 H11B 109.4 . .
H11A C11 H11B 108.0 . .
N3 C12 C13 108.5(3) . .
N3 C12 H12A 110.0 . .
C13 C12 H12A 110.0 . .
N3 C12 H12B 110.0 . .
C13 C12 H12B 110.0 . .
H12A C12 H12B 108.4 . .
N4 C13 C12 107.9(3) . .
N4 C13 H13A 110.1 . .
C12 C13 H13A 110.1 . .
N4 C13 H13B 110.1 . .
C12 C13 H13B 110.1 . .
H13A C13 H13B 108.4 . .
N4 C14 C15 124.1(3) . .
N4 C14 H14 117.9 . .
C15 C14 H14 117.9 . .
C16 C15 C20 119.3(3) . .
C16 C15 C14 118.1(3) . .
C20 C15 C14 122.4(3) . .
C17 C16 C15 121.7(3) . .
C17 C16 H16 119.1 . .
C15 C16 H16 119.1 . .
C16 C17 C18 118.9(4) . .
C16 C17 H17 120.6 . .
C18 C17 H17 120.6 . .
C19 C18 C17 121.0(3) . .
C19 C18 H18 119.5 . .
C17 C18 H18 119.5 . .
C18 C19 C20 120.6(3) . .
C18 C19 H19 119.7 . .
C20 C19 H19 119.7 . .
O2 C20 C19 117.1(3) . .
O2 C20 C15 124.4(3) . .
C19 C20 C15 118.4(3) . .
O3 C21 O4 127.4(3) . .
O3 C21 C22 116.9(3) . .
O4 C21 C22 115.7(3) . .
O5 C22 O6 126.5(3) . .
O5 C22 C21 116.5(3) . .
O6 C22 C21 116.9(3) . .
O7 C23 O8 127.3(3) . .
O7 C23 C24 116.6(3) . .
O8 C23 C24 116.1(3) . .
O10 C24 O9 126.6(3) . .
O10 C24 C23 116.8(3) . .
O9 C24 C23 116.5(3) . .
O12 C25 O11 126.5(3) . .
O12 C25 C25 116.8(4) . 3_658
O11 C25 C25 116.6(4) . 3_658
O13 C26 O14 126.4(3) . .
O13 C26 C26 117.3(3) . 3_657
O14 C26 C26 116.2(4) . 3_657
C7 N1 C8 119.6(3) . .
C7 N1 Fe 125.3(2) . .
C8 N1 Fe 114.6(2) . .
C10 N2 C9 116.0(3) . .
C10 N2 Fe 110.6(2) . .
C9 N2 Fe 107.2(2) . .
C10 N2 H2A 107.6 . .
C9 N2 H2A 107.6 . .
Fe N2 H2A 107.6 . .
C11 N3 C12 116.2(3) . .
C11 N3 Fe 110.0(2) . .
C12 N3 Fe 108.3(2) . .
C11 N3 H3A 107.3 . .
C12 N3 H3A 107.3 . .
Fe N3 H3A 107.3 . .
C14 N4 C13 119.6(3) . .
C14 N4 Fe 125.3(2) . .
C13 N4 Fe 114.7(2) . .
C1 O1 Fe 126.4(2) . .
C20 O2 Fe 126.0(2) . .
C21 O3 Cr1 113.8(2) . 4_565
C21 O3 Mn1 113.8(2) . 4_565
Cr1 O3 Mn1 0.00(3) 4_565 4_565
C21 O4 Mn1 114.4(2) . .
C22 O5 Cr1 112.9(2) . 4_565
C22 O5 Mn1 112.9(2) . 4_565
Cr1 O5 Mn1 0.00(3) 4_565 4_565
C22 O6 Mn1 113.2(2) . .
C23 O7 Mn1 113.44(18) . .
C23 O8 Mn2 113.92(18) . .
C24 O9 Mn1 112.68(17) . .
C24 O10 Mn2 112.99(18) . .
C25 O11 Mn2 113.0(2) . .
C25 O12 Cr2 113.7(2) . 3_658
C25 O12 Mn2 113.7(2) . 3_658
Cr2 O12 Mn2 0.000(17) 3_658 3_658
C26 O13 Mn2 112.82(19) . .
C26 O14 Cr2 112.7(2) . 3_657
C26 O14 Mn2 112.7(2) . 3_657
Cr2 O14 Mn2 0.00(4) 3_657 3_657
Cl2 C1S Cl1 110.1(2) . .
Cl2 C1S H1S1 109.6 . .
Cl1 C1S H1S1 109.6 . .
Cl2 C1S H1S2 109.6 . .
Cl1 C1S H1S2 109.6 . .
H1S1 C1S H1S2 108.1 . .
O2 Fe O1 95.60(11) . .
O2 Fe N4 93.61(11) . .
O1 Fe N4 86.80(11) . .
O2 Fe N1 86.23(11) . .
O1 Fe N1 92.72(11) . .
N4 Fe N1 179.48(14) . .
O2 Fe N2 89.58(11) . .
O1 Fe N2 173.48(11) . .
N4 Fe N2 96.84(12) . .
N1 Fe N2 83.66(12) . .
O2 Fe N3 173.79(11) . .
O1 Fe N3 90.03(11) . .
N4 Fe N3 84.10(11) . .
N1 Fe N3 96.12(11) . .
N2 Fe N3 84.98(11) . .
O7 Mn1 O3 96.24(8) . 4_566
O7 Mn1 O4 96.97(9) . .
O3 Mn1 O4 94.93(9) 4_566 .
O7 Mn1 O9 80.10(8) . .
O3 Mn1 O9 169.48(9) 4_566 .
O4 Mn1 O9 95.30(9) . .
O7 Mn1 O6 169.03(8) . .
O3 Mn1 O6 94.46(8) 4_566 .
O4 Mn1 O6 79.70(9) . .
O9 Mn1 O6 89.76(8) . .
O7 Mn1 O5 90.32(9) . 4_566
O3 Mn1 O5 79.83(9) 4_566 4_566
O4 Mn1 O5 171.47(8) . 4_566
O9 Mn1 O5 90.28(9) . 4_566
O6 Mn1 O5 93.91(9) . 4_566
O13 Mn2 O8 167.33(9) . .
O13 Mn2 O14 80.66(9) . 3_657
O8 Mn2 O14 90.98(9) . 3_657
O13 Mn2 O12 93.30(9) . 3_658
O8 Mn2 O12 95.92(9) . 3_658
O14 Mn2 O12 171.54(9) 3_657 3_658
O13 Mn2 O10 90.62(8) . .
O8 Mn2 O10 79.99(8) . .
O14 Mn2 O10 91.22(9) 3_657 .
O12 Mn2 O10 94.77(9) 3_658 .
O13 Mn2 O11 94.93(8) . .
O8 Mn2 O11 95.24(8) . .
O14 Mn2 O11 94.77(9) 3_657 .
O12 Mn2 O11 79.77(9) 3_658 .
O10 Mn2 O11 172.41(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.316(3) .
C1 C2 1.409(5) .
C1 C6 1.423(4) .
C2 C3 1.388(4) .
C2 H2 0.9500 .
C3 C4 1.396(4) .
C3 H3 0.9500 .
C4 C5 1.370(5) .
C4 H4 0.9500 .
C5 C6 1.398(4) .
C5 H5 0.9500 .
C6 C7 1.428(5) .
C7 N1 1.282(4) .
C7 H7 0.9500 .
C8 N1 1.468(4) .
C8 C9 1.486(5) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 N2 1.491(4) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 N2 1.484(4) .
C10 C11 1.506(5) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 N3 1.484(5) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 N3 1.491(4) .
C12 C13 1.511(5) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 N4 1.465(4) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 N4 1.289(4) .
C14 C15 1.439(5) .
C14 H14 0.9500 .
C15 C16 1.401(5) .
C15 C20 1.420(4) .
C16 C17 1.372(5) .
C16 H16 0.9500 .
C17 C18 1.409(5) .
C17 H17 0.9500 .
C18 C19 1.372(5) .
C18 H18 0.9500 .
C19 C20 1.414(5) .
C19 H19 0.9500 .
C20 O2 1.315(4) .
C21 O3 1.249(4) .
C21 O4 1.249(4) .
C21 C22 1.553(4) .
C22 O5 1.251(4) .
C22 O6 1.253(4) .
C23 O7 1.242(3) .
C23 O8 1.251(3) .
C23 C24 1.555(4) .
C24 O10 1.246(3) .
C24 O9 1.251(3) .
C25 O12 1.242(4) .
C25 O11 1.257(4) .
C25 C25 1.550(6) 3_658
C26 O13 1.248(4) .
C26 O14 1.253(3) .
C26 C26 1.549(6) 3_657
N1 Fe 1.939(3) .
N2 Fe 2.021(3) .
N2 H2A 0.9300 .
N3 Fe 2.023(3) .
N3 H3A 0.9300 .
N4 Fe 1.929(3) .
O1 Fe 1.871(2) .
O2 Fe 1.856(2) .
O3 Cr1 2.069(2) 4_565
O3 Mn1 2.069(2) 4_565
O4 Mn1 2.073(3) .
O5 Cr1 2.101(2) 4_565
O5 Mn1 2.101(2) 4_565
O6 Mn1 2.083(2) .
O7 Mn1 2.068(2) .
O8 Mn2 2.065(2) .
O9 Mn1 2.082(2) .
O10 Mn2 2.085(2) .
O11 Mn2 2.089(2) .
O12 Cr2 2.080(3) 3_658
O12 Mn2 2.080(3) 3_658
O13 Mn2 2.057(2) .
O14 Cr2 2.077(2) 3_657
O14 Mn2 2.077(2) 3_657
C1S Cl2 1.762(3) .
C1S Cl1 1.770(3) .
C1S H1S1 0.9900 .
C1S H1S2 0.9900 .
Mn1 O3 2.069(2) 4_566
Mn1 O5 2.101(2) 4_566
Mn2 O14 2.077(2) 3_657
Mn2 O12 2.080(3) 3_658
