#------------------------------------------------------------------------------
#$Date: 2023-12-08 16:16:31 +0200 (Fri, 08 Dec 2023) $
#$Revision: 288183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/86/4308601.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_4308601
loop_
_publ_author_name
'Federica Bonadio'
'Maria-Cristina Senna'
'Jürgen Ensling'
'Andreas Sieber'
'Antonia Neels'
'Helen Stoeckli-Evans'
'Silvio Decurtins'
_publ_section_title
;
Cyano-Bridged Structures Based on [MnII(N3O2-Macrocycle)]2+: A Synthetic,
Structural, and Magnetic Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              969
_journal_page_last               978
_journal_paper_doi               10.1021/ic049209u
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C38 H46 Fe Mn2 N12 O6, 2(C H4 O), 10(H2 O)'
_chemical_formula_sum            'C38 H74 Fe Mn2 N12 O18'
_chemical_formula_weight         1152.82
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.606(9)
_cell_angle_beta                 101.826(8)
_cell_angle_gamma                100.100(9)
_cell_formula_units_Z            1
_cell_length_a                   10.6550(11)
_cell_length_b                   11.0705(13)
_cell_length_c                   11.8646(13)
_cell_measurement_reflns_used    15925
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.36
_cell_measurement_theta_min      1.83
_cell_volume                     1294.1(3)
_computing_cell_refinement       'X-Area V1.17 (STOE & Cie GmbH, 2002)'
_computing_data_collection       'X-Area V1.17 (STOE & Cie GmbH, 2002)'
_computing_data_reduction        'X-RED32 V1.04 (STOE & Cie GmbH, 2002)'
_computing_molecular_graphics    'PLATON99 (Spek, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 0.716\%A
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'STOE IPDS-II'
_diffrn_measurement_method       'omega oscillation'
_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  0.0801
_diffrn_reflns_av_sigmaI/netI    0.0920
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18296
_diffrn_reflns_theta_full        29.36
_diffrn_reflns_theta_max         29.36
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             606
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       0.0138(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         7055
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0674P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1387
_reflns_number_gt                4372
_reflns_number_total             7055
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic049209usi20040617_113640_1.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        1294.1(2)
_cod_original_sg_symbol_Hall     'P -1'
_cod_database_code               4308601
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.5000 0.02200(15) Uani 1 2 d S . .
Mn1 Mn 0.33983(5) 0.15526(5) 0.28576(4) 0.02565(14) Uani 1 1 d . . .
O1W O 0.4931(3) 0.2887(3) 0.2371(2) 0.0374(6) Uani 1 1 d . . .
H1WA H 0.583(6) 0.323(5) 0.271(5) 0.063(15) Uiso 1 1 d . . .
H1WB H 0.468(5) 0.344(5) 0.209(4) 0.055(14) Uiso 1 1 d . . .
O1 O 0.3344(3) 0.3442(2) 0.4178(2) 0.0398(6) Uani 1 1 d . . .
O2 O 0.4888(2) 0.1797(2) 0.4614(2) 0.0362(6) Uani 1 1 d . . .
N1 N 0.1847(3) 0.2390(3) 0.1925(3) 0.0362(7) Uani 1 1 d . . .
N2 N 0.2745(3) 0.0498(3) 0.0924(2) 0.0313(6) Uani 1 1 d . . .
N3 N 0.4615(3) 0.0118(3) 0.2484(3) 0.0342(6) Uani 1 1 d . . .
N4 N 0.1973(3) 0.0424(3) 0.3502(2) 0.0312(6) Uani 1 1 d . . .
N5 N 0.0950(3) -0.2309(3) 0.5549(3) 0.0349(6) Uani 1 1 d . . .
N6 N 0.1943(3) 0.1959(3) 0.7215(3) 0.0370(7) Uani 1 1 d . . .
C1 C 0.1817(4) 0.0821(4) 0.0203(3) 0.0375(8) Uani 1 1 d . . .
C2 C 0.1361(4) 0.0129(5) -0.1015(3) 0.0549(12) Uani 1 1 d . . .
H2A H 0.0685 0.0338 -0.1540 0.066 Uiso 1 1 calc R . .
C3 C 0.1924(6) -0.0865(5) -0.1428(4) 0.0645(14) Uani 1 1 d . . .
H3A H 0.1629 -0.1346 -0.2249 0.077 Uiso 1 1 calc R . .
C4 C 0.2896(5) -0.1167(5) -0.0678(4) 0.0545(11) Uani 1 1 d . . .
H4A H 0.3287 -0.1846 -0.0967 0.065 Uiso 1 1 calc R . .
C5 C 0.3301(4) -0.0455(4) 0.0522(3) 0.0375(8) Uani 1 1 d . . .
C6 C 0.4376(4) -0.0652(4) 0.1446(3) 0.0385(8) Uani 1 1 d . . .
C7 C 0.5046(5) -0.1701(4) 0.1091(5) 0.0584(12) Uani 1 1 d . . .
H7C H 0.5229 -0.1714 0.0312 0.088 Uiso 1 1 calc R . .
H7B H 0.4472 -0.2521 0.1030 0.088 Uiso 1 1 calc R . .
H7A H 0.5876 -0.1556 0.1696 0.088 Uiso 1 1 calc R . .
C8 C 0.5618(4) 0.0090(4) 0.3528(4) 0.0450(10) Uani 1 1 d . . .
H8B H 0.6388 -0.0150 0.3269 0.054 Uiso 1 1 calc R . .
H8A H 0.5248 -0.0557 0.3897 0.054 Uiso 1 1 calc R . .
C9 C 0.6041(4) 0.1374(4) 0.4423(4) 0.0468(10) Uani 1 1 d . . .
H9B H 0.6582 0.1323 0.5187 0.056 Uiso 1 1 calc R . .
H9A H 0.6580 0.1987 0.4121 0.056 Uiso 1 1 calc R . .
C10 C 0.5157(5) 0.3070(4) 0.5412(3) 0.0508(11) Uani 1 1 d . . .
H10B H 0.5750 0.3676 0.5148 0.061 Uiso 1 1 calc R . .
H10A H 0.5594 0.3083 0.6238 0.061 Uiso 1 1 calc R . .
C11 C 0.3889(5) 0.3441(4) 0.5387(3) 0.0516(11) Uani 1 1 d . . .
H11B H 0.3283 0.2823 0.5629 0.062 Uiso 1 1 calc R . .
H11A H 0.4030 0.4301 0.5945 0.062 Uiso 1 1 calc R . .
C12 C 0.2002(4) 0.3589(4) 0.3948(4) 0.0500(10) Uani 1 1 d . . .
H12B H 0.1960 0.4424 0.4452 0.060 Uiso 1 1 calc R . .
H12A H 0.1426 0.2902 0.4139 0.060 Uiso 1 1 calc R . .
C13 C 0.1558(4) 0.3513(4) 0.2644(4) 0.0494(10) Uani 1 1 d . . .
H13B H 0.0598 0.3459 0.2420 0.059 Uiso 1 1 calc R . .
H13A H 0.2020 0.4291 0.2491 0.059 Uiso 1 1 calc R . .
C14 C 0.1360(3) 0.1943(4) 0.0793(3) 0.0416(9) Uani 1 1 d . . .
C15 C 0.0421(5) 0.2460(5) 0.0014(5) 0.0631(14) Uani 1 1 d . . .
H15C H -0.0393 0.1797 -0.0390 0.095 Uiso 1 1 calc R . .
H15B H 0.0828 0.2718 -0.0589 0.095 Uiso 1 1 calc R . .
H15A H 0.0214 0.3202 0.0510 0.095 Uiso 1 1 calc R . .
C21 C 0.1235(3) 0.0246(3) 0.4069(3) 0.0251(6) Uani 1 1 d . . .
C22 C 0.0627(3) -0.1411(3) 0.5365(3) 0.0253(6) Uani 1 1 d . . .
C23 C 0.1231(3) 0.1196(3) 0.6380(3) 0.0278(6) Uani 1 1 d . . .
O2W O 0.7586(3) 0.3758(3) 0.3304(3) 0.0541(8) Uani 1 1 d . . .
H2WA H 0.807(6) 0.414(6) 0.297(6) 0.09(2) Uiso 1 1 d . . .
H2WB H 0.818(6) 0.334(5) 0.363(5) 0.077(17) Uiso 1 1 d . . .
O3W O 0.4119(4) 0.4675(3) 0.1289(3) 0.0535(8) Uani 1 1 d . . .
H3WA H 0.364(6) 0.509(5) 0.143(5) 0.061(17) Uiso 1 1 d . . .
H3WB H 0.520(10) 0.499(9) 0.135(8) 0.16(3) Uiso 1 1 d . . .
O4W O 0.3441(3) 0.4136(3) -0.1162(3) 0.0526(7) Uani 1 1 d . . .
H4WA H 0.3047 0.3350 -0.1683 0.036 Uiso 1 1 d . . .
H4WB H 0.2889 0.4896 -0.1151 0.150 Uiso 1 1 d . . .
O5WA O 0.1467(6) 0.5334(7) -0.1604(6) 0.0515(15) Uani 0.50 1 d P . .
O6WA O 0.1635(9) 0.5719(8) -0.0721(7) 0.084(3) Uani 0.50 1 d P . .
O5WB O 0.2108(10) 0.5849(9) 0.0866(8) 0.083(2) Uani 0.50 1 d P . .
O6WB O 0.2514(7) 0.6486(7) 0.1734(6) 0.0557(15) Uani 0.50 1 d P . .
C24 C 0.0545(7) -0.3205(6) 0.2922(5) 0.0759(17) Uani 1 1 d . . .
O24A O 0.1713(8) -0.2437(7) 0.2611(6) 0.0693(19) Uani 0.50 1 d P . .
O24B O -0.0533(7) -0.4021(6) 0.3256(5) 0.0574(16) Uani 0.50 1 d P . .
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'
Fe Fe 0.3463 0.8444 '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'
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'
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
C21 Fe1 C21 180.0 2_556 . ?
C21 Fe1 C22 91.52(12) 2_556 2_556 ?
C21 Fe1 C22 88.48(12) . 2_556 ?
C21 Fe1 C22 88.48(12) 2_556 . ?
C21 Fe1 C22 91.52(12) . . ?
C22 Fe1 C22 180.000(1) 2_556 . ?
C21 Fe1 C23 89.94(13) 2_556 2_556 ?
C21 Fe1 C23 90.06(13) . 2_556 ?
C22 Fe1 C23 92.38(13) 2_556 2_556 ?
C22 Fe1 C23 87.62(13) . 2_556 ?
C21 Fe1 C23 90.06(13) 2_556 . ?
C21 Fe1 C23 89.94(13) . . ?
C22 Fe1 C23 87.62(13) 2_556 . ?
C22 Fe1 C23 92.38(13) . . ?
C23 Fe1 C23 180.0 2_556 . ?
N4 Mn1 N2 99.22(10) . . ?
N4 Mn1 N3 97.67(11) . . ?
N2 Mn1 N3 71.11(11) . . ?
N4 Mn1 N1 92.19(11) . . ?
N2 Mn1 N1 70.81(11) . . ?
N3 Mn1 N1 141.70(11) . . ?
N4 Mn1 O1W 174.03(11) . . ?
N2 Mn1 O1W 86.55(10) . . ?
N3 Mn1 O1W 85.62(10) . . ?
N1 Mn1 O1W 88.23(10) . . ?
N4 Mn1 O2 87.35(9) . . ?
N2 Mn1 O2 144.14(11) . . ?
N3 Mn1 O2 73.08(10) . . ?
N1 Mn1 O2 144.59(11) . . ?
O1W Mn1 O2 88.85(9) . . ?
N4 Mn1 O1 92.30(10) . . ?
N2 Mn1 O1 141.11(10) . . ?
N3 Mn1 O1 143.96(11) . . ?
N1 Mn1 O1 71.75(11) . . ?
O1W Mn1 O1 82.17(10) . . ?
O2 Mn1 O1 72.89(10) . . ?
Mn1 O1W H1WA 133(3) . . ?
Mn1 O1W H1WB 117(3) . . ?
H1WA O1W H1WB 104(4) . . ?
C11 O1 C12 114.0(3) . . ?
C11 O1 Mn1 109.8(2) . . ?
C12 O1 Mn1 108.3(2) . . ?
C9 O2 C10 114.2(3) . . ?
C9 O2 Mn1 112.0(2) . . ?
C10 O2 Mn1 111.9(2) . . ?
C14 N1 C13 123.3(3) . . ?
C14 N1 Mn1 119.5(3) . . ?
C13 N1 Mn1 116.9(3) . . ?
C1 N2 C5 122.0(3) . . ?
C1 N2 Mn1 119.5(2) . . ?
C5 N2 Mn1 118.6(2) . . ?
C6 N3 C8 123.8(3) . . ?
C6 N3 Mn1 120.6(2) . . ?
C8 N3 Mn1 115.4(2) . . ?
C21 N4 Mn1 156.3(3) . . ?
N2 C1 C2 119.9(4) . . ?
N2 C1 C14 114.6(3) . . ?
C2 C1 C14 125.5(4) . . ?
C3 C2 C1 118.1(4) . . ?
C3 C2 H2A 120.9 . . ?
C1 C2 H2A 120.9 . . ?
C4 C3 C2 121.1(4) . . ?
C4 C3 H3A 119.4 . . ?
C2 C3 H3A 119.4 . . ?
C3 C4 C5 118.2(5) . . ?
C3 C4 H4A 120.9 . . ?
C5 C4 H4A 120.9 . . ?
N2 C5 C4 120.6(4) . . ?
N2 C5 C6 115.0(3) . . ?
C4 C5 C6 124.4(4) . . ?
N3 C6 C7 126.3(4) . . ?
N3 C6 C5 114.6(3) . . ?
C7 C6 C5 119.1(4) . . ?
C6 C7 H7C 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7C C7 H7B 109.5 . . ?
C6 C7 H7A 109.5 . . ?
H7C C7 H7A 109.5 . . ?
H7B C7 H7A 109.5 . . ?
N3 C8 C9 109.6(3) . . ?
N3 C8 H8B 109.8 . . ?
C9 C8 H8B 109.8 . . ?
N3 C8 H8A 109.8 . . ?
C9 C8 H8A 109.8 . . ?
H8B C8 H8A 108.2 . . ?
O2 C9 C8 108.5(3) . . ?
O2 C9 H9B 110.0 . . ?
C8 C9 H9B 110.0 . . ?
O2 C9 H9A 110.0 . . ?
C8 C9 H9A 110.0 . . ?
H9B C9 H9A 108.4 . . ?
O2 C10 C11 108.0(3) . . ?
O2 C10 H10B 110.1 . . ?
C11 C10 H10B 110.1 . . ?
O2 C10 H10A 110.1 . . ?
C11 C10 H10A 110.1 . . ?
H10B C10 H10A 108.4 . . ?
O1 C11 C10 106.7(3) . . ?
O1 C11 H11B 110.4 . . ?
C10 C11 H11B 110.4 . . ?
O1 C11 H11A 110.4 . . ?
C10 C11 H11A 110.4 . . ?
H11B C11 H11A 108.6 . . ?
O1 C12 C13 107.5(3) . . ?
O1 C12 H12B 110.2 . . ?
C13 C12 H12B 110.2 . . ?
O1 C12 H12A 110.2 . . ?
C13 C12 H12A 110.2 . . ?
H12B C12 H12A 108.5 . . ?
N1 C13 C12 109.5(3) . . ?
N1 C13 H13B 109.8 . . ?
C12 C13 H13B 109.8 . . ?
N1 C13 H13A 109.8 . . ?
C12 C13 H13A 109.8 . . ?
H13B C13 H13A 108.2 . . ?
N1 C14 C1 115.5(3) . . ?
N1 C14 C15 126.6(4) . . ?
C1 C14 C15 117.9(4) . . ?
C14 C15 H15C 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15C C15 H15B 109.5 . . ?
C14 C15 H15A 109.5 . . ?
H15C C15 H15A 109.5 . . ?
H15B C15 H15A 109.5 . . ?
N4 C21 Fe1 178.2(3) . . ?
N5 C22 Fe1 176.6(3) . . ?
N6 C23 Fe1 177.0(3) . . ?
H2WA O2W H2WB 97(5) . . ?
H3WA O3W H3WB 128(6) . . ?
H4WA O4W H4WB 117.8 . . ?
O5WA O6WA O5WB 158.4(8) . . ?
O6WB O5WB O6WA 144.9(9) . . ?
O24B C24 O24A 175.6(6) . . ?
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 C21 1.908(3) 2_556 ?
Fe1 C21 1.908(3) . ?
Fe1 C22 1.908(3) 2_556 ?
Fe1 C22 1.908(3) . ?
Fe1 C23 1.909(3) 2_556 ?
Fe1 C23 1.909(3) . ?
Mn1 N4 2.171(3) . ?
Mn1 N2 2.216(3) . ?
Mn1 N3 2.242(3) . ?
Mn1 N1 2.256(3) . ?
Mn1 O1W 2.264(3) . ?
Mn1 O2 2.272(2) . ?
Mn1 O1 2.318(3) . ?
O1W H1WA 0.93(6) . ?
O1W H1WB 0.82(5) . ?
O1 C11 1.433(4) . ?
O1 C12 1.444(5) . ?
O2 C9 1.430(5) . ?
O2 C10 1.444(5) . ?
N1 C14 1.276(5) . ?
N1 C13 1.452(5) . ?
N2 C1 1.327(4) . ?
N2 C5 1.338(5) . ?
N3 C6 1.268(5) . ?
N3 C8 1.471(5) . ?
N4 C21 1.155(4) . ?
N5 C22 1.160(4) . ?
N6 C23 1.159(4) . ?
C1 C2 1.404(5) . ?
C1 C14 1.488(6) . ?
C2 C3 1.381(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.364(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.391(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.499(6) . ?
C6 C7 1.490(5) . ?
C7 H7C 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7A 0.9800 . ?
C8 C9 1.490(6) . ?
C8 H8B 0.9900 . ?
C8 H8A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 H9A 0.9900 . ?
C10 C11 1.477(7) . ?
C10 H10B 0.9900 . ?
C10 H10A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 H11A 0.9900 . ?
C12 C13 1.501(7) . ?
C12 H12B 0.9900 . ?
C12 H12A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 H13A 0.9900 . ?
C14 C15 1.501(5) . ?
C15 H15C 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15A 0.9800 . ?
O2W H2WA 0.83(7) . ?
O2W H2WB 0.92(6) . ?
O3W H3WA 0.76(6) . ?
O3W H3WB 1.13(10) . ?
O4W H4WA 0.9098 . ?
O4W H4WB 1.1070 . ?
O5WA O6WA 0.999(8) . ?
O6WA O5WB 1.810(11) . ?
O5WB O6WB 1.055(10) . ?
C24 O24B 1.511(9) . ?
C24 O24A 1.541(10) . ?
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
_geom_hbond_publ_flag
O2W H2A O24B 0.83(7) 2.21(7) 2.907(8) 142(6) 1_665 ?
O2W H2A O5A 0.83(7) 1.97(7) 2.744(8) 155(6) 2_665 ?
O1W H1A O2W 0.93(6) 1.79(6) 2.723(5) 175(5) . ?
O1W H1B O3W 0.82(5) 1.95(5) 2.767(5) 175(5) . ?
O3W H3A O5B 0.76(6) 2.03(6) 2.716(11) 150(6) . ?
O3W H3A O6B 0.76(6) 2.13(6) 2.881(9) 170(6) . ?
O2W H2B N5 0.92(6) 1.91(6) 2.809(5) 166(6) 2_656 ?
O4W H4A N6 0.9099 1.8032 2.697(5) 166.59 1_554 ?
O3W H3B O4W 1.13(11) 1.68(11) 2.751(5) 157(8) 2_665 ?
O4W H4B O5A 1.1070 1.6930 2.704(8) 149.20 . ?
O4W H4B O6A 1.1070 1.8339 2.866(10) 153.16 . ?
C3 H3A N5 0.9502 2.4759 3.419(6) 171.93 1_554 ?
C7 H7A N6 0.9792 2.5832 3.516(6) 159.23 2_656 ?
C7 H7B O6B 0.9796 2.5691 3.399(9) 142.51 1_545 ?
C8 H8A O2 0.9896 2.4905 3.431(5) 158.65 2_656 ?
C9 H9A O2W 0.9904 2.5525 3.530(6) 168.97 . ?
C9 H9A N5 0.9904 2.5278 3.182(6) 123.42 2_656 ?
C12 H12A N5 0.9904 2.6254 3.444(6) 140.07 2_556 ?
C15 H15A O6A 0.9793 2.5015 3.328(11) 141.92 2_565 ?
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
N4 Mn1 O1 C11 66.6(3) . . . . ?
N2 Mn1 O1 C11 174.3(2) . . . . ?
N3 Mn1 O1 C11 -39.8(3) . . . . ?
N1 Mn1 O1 C11 158.1(3) . . . . ?
O1W Mn1 O1 C11 -111.1(3) . . . . ?
O2 Mn1 O1 C11 -19.9(2) . . . . ?
N4 Mn1 O1 C12 -58.4(2) . . . . ?
N2 Mn1 O1 C12 49.4(3) . . . . ?
N3 Mn1 O1 C12 -164.8(2) . . . . ?
N1 Mn1 O1 C12 33.1(2) . . . . ?
O1W Mn1 O1 C12 123.9(2) . . . . ?
O2 Mn1 O1 C12 -144.9(2) . . . . ?
N4 Mn1 O2 C9 124.0(2) . . . . ?
N2 Mn1 O2 C9 21.9(3) . . . . ?
N3 Mn1 O2 C9 25.2(2) . . . . ?
N1 Mn1 O2 C9 -145.9(2) . . . . ?
O1W Mn1 O2 C9 -60.6(2) . . . . ?
O1 Mn1 O2 C9 -142.7(2) . . . . ?
N4 Mn1 O2 C10 -106.3(2) . . . . ?
N2 Mn1 O2 C10 151.6(2) . . . . ?
N3 Mn1 O2 C10 154.9(3) . . . . ?
N1 Mn1 O2 C10 -16.2(3) . . . . ?
O1W Mn1 O2 C10 69.1(2) . . . . ?
O1 Mn1 O2 C10 -13.0(2) . . . . ?
N4 Mn1 N1 C14 -100.9(3) . . . . ?
N2 Mn1 N1 C14 -1.9(3) . . . . ?
N3 Mn1 N1 C14 4.5(4) . . . . ?
O1W Mn1 N1 C14 85.1(3) . . . . ?
O2 Mn1 N1 C14 170.6(2) . . . . ?
O1 Mn1 N1 C14 167.4(3) . . . . ?
N4 Mn1 N1 C13 85.4(3) . . . . ?
N2 Mn1 N1 C13 -175.6(3) . . . . ?
N3 Mn1 N1 C13 -169.3(2) . . . . ?
O1W Mn1 N1 C13 -88.7(3) . . . . ?
O2 Mn1 N1 C13 -3.1(3) . . . . ?
O1 Mn1 N1 C13 -6.3(2) . . . . ?
N4 Mn1 N2 C1 88.2(3) . . . . ?
N3 Mn1 N2 C1 -176.8(3) . . . . ?
N1 Mn1 N2 C1 -1.0(2) . . . . ?
O1W Mn1 N2 C1 -90.3(3) . . . . ?
O2 Mn1 N2 C1 -173.5(2) . . . . ?
O1 Mn1 N2 C1 -17.3(3) . . . . ?
N4 Mn1 N2 C5 -91.5(3) . . . . ?
N3 Mn1 N2 C5 3.5(2) . . . . ?
N1 Mn1 N2 C5 179.3(3) . . . . ?
O1W Mn1 N2 C5 90.0(3) . . . . ?
O2 Mn1 N2 C5 6.8(3) . . . . ?
O1 Mn1 N2 C5 163.0(2) . . . . ?
N4 Mn1 N3 C6 93.3(3) . . . . ?
N2 Mn1 N3 C6 -3.8(3) . . . . ?
N1 Mn1 N3 C6 -10.2(4) . . . . ?
O1W Mn1 N3 C6 -91.7(3) . . . . ?
O2 Mn1 N3 C6 178.2(3) . . . . ?
O1 Mn1 N3 C6 -162.0(2) . . . . ?
N4 Mn1 N3 C8 -82.7(2) . . . . ?
N2 Mn1 N3 C8 -179.9(3) . . . . ?
N1 Mn1 N3 C8 173.8(2) . . . . ?
O1W Mn1 N3 C8 92.2(2) . . . . ?
O2 Mn1 N3 C8 2.1(2) . . . . ?
O1 Mn1 N3 C8 22.0(3) . . . . ?
N2 Mn1 N4 C21 -139.3(6) . . . . ?
N3 Mn1 N4 C21 148.7(6) . . . . ?
N1 Mn1 N4 C21 -68.4(6) . . . . ?
O1W Mn1 N4 C21 25.6(14) . . . . ?
O2 Mn1 N4 C21 76.2(6) . . . . ?
O1 Mn1 N4 C21 3.4(6) . . . . ?
C5 N2 C1 C2 2.0(5) . . . . ?
Mn1 N2 C1 C2 -177.7(3) . . . . ?
C5 N2 C1 C14 -177.1(3) . . . . ?
Mn1 N2 C1 C14 3.2(4) . . . . ?
N2 C1 C2 C3 -1.2(5) . . . . ?
C14 C1 C2 C3 177.8(4) . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
C2 C3 C4 C5 0.6(7) . . . . ?
C1 N2 C5 C4 -1.5(5) . . . . ?
Mn1 N2 C5 C4 178.2(3) . . . . ?
C1 N2 C5 C6 177.3(3) . . . . ?
Mn1 N2 C5 C6 -3.0(4) . . . . ?
C3 C4 C5 N2 0.2(6) . . . . ?
C3 C4 C5 C6 -178.5(4) . . . . ?
C8 N3 C6 C7 -0.3(6) . . . . ?
Mn1 N3 C6 C7 -176.0(3) . . . . ?
C8 N3 C6 C5 179.3(3) . . . . ?
Mn1 N3 C6 C5 3.6(4) . . . . ?
N2 C5 C6 N3 -0.3(4) . . . . ?
C4 C5 C6 N3 178.4(4) . . . . ?
N2 C5 C6 C7 179.2(3) . . . . ?
C4 C5 C6 C7 -2.0(5) . . . . ?
C6 N3 C8 C9 156.5(3) . . . . ?
Mn1 N3 C8 C9 -27.6(4) . . . . ?
C10 O2 C9 C8 -176.5(3) . . . . ?
Mn1 O2 C9 C8 -48.0(3) . . . . ?
N3 C8 C9 O2 48.9(4) . . . . ?
C9 O2 C10 C11 172.1(3) . . . . ?
Mn1 O2 C10 C11 43.6(3) . . . . ?
C12 O1 C11 C10 170.7(3) . . . . ?
Mn1 O1 C11 C10 49.1(3) . . . . ?
O2 C10 C11 O1 -61.8(4) . . . . ?
C11 O1 C12 C13 -177.5(3) . . . . ?
Mn1 O1 C12 C13 -55.1(3) . . . . ?
C14 N1 C13 C12 166.0(3) . . . . ?
Mn1 N1 C13 C12 -20.5(4) . . . . ?
O1 C12 C13 N1 49.7(4) . . . . ?
C13 N1 C14 C1 177.4(3) . . . . ?
Mn1 N1 C14 C1 4.1(4) . . . . ?
C13 N1 C14 C15 -0.5(6) . . . . ?
Mn1 N1 C14 C15 -173.9(3) . . . . ?
N2 C1 C14 N1 -4.7(5) . . . . ?
C2 C1 C14 N1 176.2(3) . . . . ?
N2 C1 C14 C15 173.4(3) . . . . ?
C2 C1 C14 C15 -5.7(5) . . . . ?
Mn1 N4 C21 Fe1 36(10) . . . . ?
C21 Fe1 C21 N4 162(100) 2_556 . . . ?
C22 Fe1 C21 N4 7(9) 2_556 . . . ?
C22 Fe1 C21 N4 -173(9) . . . . ?
C23 Fe1 C21 N4 100(9) 2_556 . . . ?
C23 Fe1 C21 N4 -80(9) . . . . ?
C21 Fe1 C22 N5 73(5) 2_556 . . . ?
C21 Fe1 C22 N5 -107(5) . . . . ?
C22 Fe1 C22 N5 -134(5) 2_556 . . . ?
C23 Fe1 C22 N5 -17(5) 2_556 . . . ?
C23 Fe1 C22 N5 163(5) . . . . ?
C21 Fe1 C23 N6 -70(5) 2_556 . . . ?
C21 Fe1 C23 N6 110(5) . . . . ?
C22 Fe1 C23 N6 21(5) 2_556 . . . ?
C22 Fe1 C23 N6 -159(5) . . . . ?
C23 Fe1 C23 N6 149(100) 2_556 . . . ?
O5WA O6WA O5WB O6WB 150(3) . . . . ?
