#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:25:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179789 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/85/7008526.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_7008526
loop_
_publ_author_name
'Naskar, Subhendu'
'Mishra, Dipankar'
'Chattopadhyay, Shyamal Kumar'
'Corbella, Montserrat'
'Blake, Alexander J.'
_publ_section_title
;
 Versatility of 2,6-diacetylpyridine (dap) hydrazones in stabilizing
 uncommon coordination geometries of Mn(II): synthesis, spectroscopic,
 magnetic and structural characterization.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2428
_journal_page_last               2435
_journal_paper_doi               10.1039/b503891j
_journal_year                    2005
_chemical_formula_moiety         'C23 H23 Mn N5 O6, C3 H7 N O'
_chemical_formula_sum            'C26 H30 Mn N6 O7'
_chemical_formula_weight         593.50
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens
'water and Me H from delta-F; others geometrically placed'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.421(2)
_cell_angle_beta                 96.351(2)
_cell_angle_gamma                102.314(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4635(8)
_cell_length_b                   13.908(2)
_cell_length_c                   15.216(2)
_cell_measurement_reflns_used    5180
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.7
_cell_volume                     1369.5(3)
_computing_cell_refinement       'Bruker SAINT version 6.36a (Bruker, 2002)'
_computing_data_collection       'Bruker SMART version 5.624 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)'
_computing_molecular_graphics    'Bruker SHELXTL'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_sigmaI/netI    0.034
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12210
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.64
_diffrn_reflns_theta_min         1.68
_diffrn_source                   'normal-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  0.9432
_exptl_absorpt_correction_T_min  0.8177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SHELXTL; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square tablet'
_exptl_crystal_F_000             618
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.61
_refine_diff_density_rms         0.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment
'Water H with distance restraints; Me rigid rotating group; others riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         5886
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.064P)²+0.075P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.106
_refine_ls_wR_factor_ref         0.110
_reflns_number_gt                4794
_reflns_number_total             5886
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b503891j.txt
_cod_data_source_block           MNCOGE
_cod_original_cell_volume        1369.5(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7008526
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
Mn Mn 0.29463(4) -0.00260(2) 0.25976(2) 0.01800(11) Uani 1 1 d . . .
O1W O 0.00536(19) -0.00764(13) 0.25414(11) 0.0255(3) Uani 1 1 d D . .
H1WA H -0.060(3) -0.0328(19) 0.2856(15) 0.038 Uiso 1 1 d D . .
H1WB H -0.069(3) -0.009(2) 0.2084(13) 0.038 Uiso 1 1 d D . .
O2W O 0.58892(19) 0.01132(12) 0.26584(11) 0.0233(3) Uani 1 1 d D . .
H2WA H 0.623(3) -0.0002(19) 0.2122(10) 0.035 Uiso 1 1 d D . .
H2WB H 0.646(3) -0.0203(18) 0.2913(16) 0.035 Uiso 1 1 d D . .
N1 N 0.2250(2) -0.19611(13) 0.19291(12) 0.0205(3) Uani 1 1 d . . .
C2 C 0.2058(3) -0.25670(16) 0.09517(15) 0.0212(4) Uani 1 1 d . . .
C3 C 0.1879(3) -0.36836(17) 0.05491(16) 0.0268(5) Uani 1 1 d . . .
H3A H 0.1750 -0.4103 -0.0142 0.032 Uiso 1 1 calc R . .
C4 C 0.1891(3) -0.41805(18) 0.11767(17) 0.0298(5) Uani 1 1 d . . .
H4A H 0.1777 -0.4946 0.0914 0.036 Uiso 1 1 calc R . .
C5 C 0.2068(3) -0.35648(17) 0.21785(16) 0.0268(5) Uani 1 1 d . . .
H5A H 0.2073 -0.3895 0.2614 0.032 Uiso 1 1 calc R . .
C6 C 0.2239(3) -0.24423(16) 0.25333(15) 0.0211(4) Uani 1 1 d . . .
C7 C 0.2365(3) -0.16892(16) 0.35911(15) 0.0213(4) Uani 1 1 d . . .
C7A C 0.1978(3) -0.21192(18) 0.43283(16) 0.0279(5) Uani 1 1 d . . .
H7AA H 0.2787 -0.1597 0.4980 0.042 Uiso 1 1 calc R . .
H7AB H 0.2238 -0.2834 0.4118 0.042 Uiso 1 1 calc R . .
H7AC H 0.0655 -0.2208 0.4368 0.042 Uiso 1 1 calc R . .
N8 N 0.2755(2) -0.06707(14) 0.37759(12) 0.0205(3) Uani 1 1 d . . .
N9 N 0.2836(2) 0.01290(13) 0.46972(12) 0.0217(4) Uani 1 1 d . . .
H9A H 0.2628 -0.0025 0.5189 0.026 Uiso 1 1 calc R . .
O10 O 0.36723(19) 0.13908(11) 0.41224(10) 0.0233(3) Uani 1 1 d . . .
C10 C 0.3257(3) 0.11796(17) 0.48055(14) 0.0206(4) Uani 1 1 d . . .
C11 C 0.3173(3) 0.20302(17) 0.57624(14) 0.0214(4) Uani 1 1 d . . .
C12 C 0.3707(3) 0.31233(17) 0.59164(15) 0.0268(5) Uani 1 1 d . . .
H12A H 0.4187 0.3284 0.5424 0.032 Uiso 1 1 calc R . .
C13 C 0.3558(3) 0.39738(19) 0.67593(16) 0.0324(5) Uani 1 1 d . . .
H13A H 0.3967 0.4715 0.6862 0.039 Uiso 1 1 calc R . .
C14 C 0.2793(3) 0.37228(18) 0.74596(16) 0.0299(5) Uani 1 1 d . . .
H14A H 0.2627 0.4297 0.8032 0.036 Uiso 1 1 calc R . .
C15 C 0.2275(3) 0.26596(18) 0.73370(15) 0.0264(5) Uani 1 1 d . . .
H15A H 0.1757 0.2517 0.7829 0.032 Uiso 1 1 calc R . .
O16 O 0.20424(19) 0.07558(12) 0.64114(10) 0.0250(3) Uani 1 1 d . . .
C16 C 0.2485(3) 0.17692(17) 0.65026(14) 0.0217(4) Uani 1 1 d . . .
C17 C 0.2077(3) -0.19450(16) 0.03502(14) 0.0209(4) Uani 1 1 d . . .
C17A C 0.1722(3) -0.25296(18) -0.07520(15) 0.0293(5) Uani 1 1 d . . .
H17A H 0.1670 -0.2004 -0.1021 0.044 Uiso 1 1 calc R . .
H17B H 0.0522 -0.3111 -0.1013 0.044 Uiso 1 1 calc R . .
H17C H 0.2741 -0.2858 -0.0946 0.044 Uiso 1 1 calc R . .
N18 N 0.2419(2) -0.09014(13) 0.08780(12) 0.0199(3) Uani 1 1 d . . .
N19 N 0.2513(2) -0.02023(13) 0.04545(12) 0.0204(3) Uani 1 1 d . . .
H19A H 0.2316 -0.0438 -0.0191 0.024 Uiso 1 1 calc R . .
O20 O 0.31508(19) 0.12023(11) 0.20111(10) 0.0234(3) Uani 1 1 d . . .
C20 C 0.2935(3) 0.08843(16) 0.11013(14) 0.0194(4) Uani 1 1 d . . .
C21 C 0.3145(3) 0.16501(16) 0.06619(14) 0.0200(4) Uani 1 1 d . . .
C22 C 0.3488(3) 0.27734(17) 0.13085(15) 0.0243(4) Uani 1 1 d . . .
H22A H 0.3517 0.2991 0.1991 0.029 Uiso 1 1 calc R . .
C23 C 0.3783(3) 0.35679(17) 0.09791(16) 0.0285(5) Uani 1 1 d . . .
H23A H 0.3988 0.4322 0.1422 0.034 Uiso 1 1 calc R . .
C24 C 0.3774(3) 0.32341(17) -0.00250(16) 0.0283(5) Uani 1 1 d . . .
H24A H 0.3993 0.3772 -0.0263 0.034 Uiso 1 1 calc R . .
C25 C 0.3453(3) 0.21434(17) -0.06719(15) 0.0253(4) Uani 1 1 d . . .
H25A H 0.3488 0.1949 -0.1345 0.030 Uiso 1 1 calc R . .
O26 O 0.26790(19) 0.02579(11) -0.10173(10) 0.0230(3) Uani 1 1 d . . .
C26 C 0.3071(3) 0.12972(16) -0.03688(14) 0.0204(4) Uani 1 1 d . . .
C1S C 0.0516(8) 0.2827(4) 0.3528(4) 0.1232(19) Uani 1 1 d . . .
H1SA H 0.1807 0.3137 0.3502 0.185 Uiso 1 1 calc R . .
H1SB H -0.0047 0.2114 0.2944 0.185 Uiso 1 1 calc R . .
H1SC H 0.0529 0.2726 0.4128 0.185 Uiso 1 1 calc R . .
C2S C -0.2466(6) 0.3246(4) 0.3685(4) 0.1162(18) Uani 1 1 d . . .
H2SA H -0.3068 0.3815 0.3707 0.174 Uiso 1 1 calc R . .
H2SB H -0.2413 0.3193 0.4309 0.174 Uiso 1 1 calc R . .
H2SC H -0.3197 0.2535 0.3135 0.174 Uiso 1 1 calc R . .
N3S N -0.0533(4) 0.35422(19) 0.35388(18) 0.0579(7) Uani 1 1 d . . .
C4S C 0.0059(6) 0.4418(3) 0.3405(3) 0.0736(10) Uani 1 1 d . . .
H4S H -0.0821 0.4819 0.3396 0.088 Uiso 1 1 calc R . .
O5S O 0.1582(4) 0.4775(2) 0.3292(2) 0.1019(10) 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'
Mn Mn 0.3368 0.7283 '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
O1W Mn O2W 176.87(5) . . ?
O1W Mn O20 87.11(5) . . ?
O2W Mn O20 90.02(5) . . ?
O1W Mn O10 88.74(6) . . ?
O2W Mn O10 89.87(5) . . ?
O20 Mn O10 87.47(5) . . ?
O1W Mn N8 87.11(5) . . ?
O2W Mn N8 95.05(5) . . ?
O20 Mn N8 156.53(6) . . ?
O10 Mn N8 69.68(5) . . ?
O1W Mn N18 91.78(6) . . ?
O2W Mn N18 88.40(5) . . ?
O20 Mn N18 69.80(5) . . ?
O10 Mn N18 157.20(5) . . ?
N8 Mn N18 133.12(6) . . ?
O1W Mn N1 92.52(6) . . ?
O2W Mn N1 90.43(6) . . ?
O20 Mn N1 136.57(5) . . ?
O10 Mn N1 135.96(5) . . ?
N8 Mn N1 66.43(6) . . ?
N18 Mn N1 66.81(5) . . ?
Mn O1W H1WA 123.1(15) . . ?
Mn O1W H1WB 126.4(15) . . ?
H1WA O1W H1WB 106.8(18) . . ?
Mn O2W H2WA 115.6(15) . . ?
Mn O2W H2WB 121.9(16) . . ?
H2WA O2W H2WB 106.0(17) . . ?
C6 N1 C2 119.99(17) . . ?
C6 N1 Mn 120.02(13) . . ?
C2 N1 Mn 119.63(12) . . ?
N1 C2 C3 121.36(18) . . ?
N1 C2 C17 115.31(16) . . ?
C3 C2 C17 123.32(18) . . ?
C2 C3 C4 118.7(2) . . ?
C2 C3 H3A 120.7 . . ?
C4 C3 H3A 120.7 . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
C4 C5 C6 118.04(19) . . ?
C4 C5 H5A 121.0 . . ?
C6 C5 H5A 121.0 . . ?
N1 C6 C5 121.73(19) . . ?
N1 C6 C7 114.55(17) . . ?
C5 C6 C7 123.69(17) . . ?
N8 C7 C6 113.09(16) . . ?
N8 C7 C7A 125.05(19) . . ?
C6 C7 C7A 121.81(17) . . ?
C7 C7A H7AA 109.5 . . ?
C7 C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C7 C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C7 N8 N9 120.96(16) . . ?
C7 N8 Mn 125.05(13) . . ?
N9 N8 Mn 113.40(11) . . ?
C10 N9 N8 115.76(15) . . ?
C10 N9 H9A 122.1 . . ?
N8 N9 H9A 122.1 . . ?
C10 O10 Mn 117.29(13) . . ?
O10 C10 N9 121.20(18) . . ?
O10 C10 C11 122.68(18) . . ?
N9 C10 C11 116.12(16) . . ?
C12 C11 C16 120.14(18) . . ?
C12 C11 C10 117.37(17) . . ?
C16 C11 C10 122.41(18) . . ?
C13 C12 C11 121.93(19) . . ?
C13 C12 H12A 119.0 . . ?
C11 C12 H12A 119.0 . . ?
C12 C13 C14 118.4(2) . . ?
C12 C13 H13A 120.8 . . ?
C14 C13 H13A 120.8 . . ?
C15 C14 C13 121.1(2) . . ?
C15 C14 H14A 119.4 . . ?
C13 C14 H14A 119.4 . . ?
C14 C15 C16 122.14(19) . . ?
C14 C15 H15A 118.9 . . ?
C16 C15 H15A 118.9 . . ?
O16 C16 C15 121.48(17) . . ?
O16 C16 C11 122.41(18) . . ?
C15 C16 C11 116.09(18) . . ?
N18 C17 C17A 125.80(18) . . ?
N18 C17 C2 113.28(17) . . ?
C17A C17 C2 120.93(17) . . ?
C17 C17A H17A 109.5 . . ?
C17 C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C17 C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C17 N18 N19 121.37(16) . . ?
C17 N18 Mn 124.60(13) . . ?
N19 N18 Mn 114.03(11) . . ?
C20 N19 N18 115.21(16) . . ?
C20 N19 H19A 122.4 . . ?
N18 N19 H19A 122.4 . . ?
C20 O20 Mn 119.26(12) . . ?
O20 C20 N19 121.66(17) . . ?
O20 C20 C21 122.47(18) . . ?
N19 C20 C21 115.86(17) . . ?
C22 C21 C26 120.41(18) . . ?
C22 C21 C20 117.03(17) . . ?
C26 C21 C20 122.52(17) . . ?
C23 C22 C21 121.77(19) . . ?
C23 C22 H22A 119.1 . . ?
C21 C22 H22A 119.1 . . ?
C22 C23 C24 118.26(19) . . ?
C22 C23 H23A 120.9 . . ?
C24 C23 H23A 120.9 . . ?
C25 C24 C23 121.18(19) . . ?
C25 C24 H24A 119.4 . . ?
C23 C24 H24A 119.4 . . ?
C24 C25 C26 122.21(19) . . ?
C24 C25 H25A 118.9 . . ?
C26 C25 H25A 118.9 . . ?
O26 C26 C25 120.55(17) . . ?
O26 C26 C21 123.38(17) . . ?
C25 C26 C21 116.07(18) . . ?
N3S C1S H1SA 109.5 . . ?
N3S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
N3S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
N3S C2S H2SA 109.5 . . ?
N3S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
N3S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C4S N3S C1S 124.5(4) . . ?
C4S N3S C2S 119.7(3) . . ?
C1S N3S C2S 115.8(3) . . ?
O5S C4S N3S 127.7(4) . . ?
O5S C4S H4S 116.1 . . ?
N3S C4S H4S 116.1 . . ?
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
Mn O1W 2.1362(14) . ?
Mn O2W 2.1515(14) . ?
Mn O20 2.2177(13) . ?
Mn O10 2.2462(14) . ?
Mn N1 2.3603(17) . ?
Mn N8 2.3172(16) . ?
Mn N18 2.3276(16) . ?
O1W H1WA 0.84(2) . ?
O1W H1WB 0.83(2) . ?
O2W H2WA 0.84(2) . ?
O2W H2WB 0.84(2) . ?
N1 C6 1.342(2) . ?
N1 C2 1.344(2) . ?
C2 C3 1.382(3) . ?
C2 C17 1.496(3) . ?
C3 C4 1.391(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.379(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.396(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.492(3) . ?
C7 N8 1.283(3) . ?
C7 C7A 1.501(3) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
N8 N9 1.367(2) . ?
N9 C10 1.362(2) . ?
N9 H9A 0.8800 . ?
O10 C10 1.244(2) . ?
C10 C11 1.467(3) . ?
C11 C12 1.397(3) . ?
C11 C16 1.432(3) . ?
C12 C13 1.375(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.393(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.372(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.413(3) . ?
C15 H15A 0.9500 . ?
O16 C16 1.321(2) . ?
C17 N18 1.284(2) . ?
C17 C17A 1.492(3) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
N18 N19 1.365(2) . ?
N19 C20 1.360(3) . ?
N19 H19A 0.8800 . ?
O20 C20 1.246(2) . ?
C20 C21 1.465(3) . ?
C21 C22 1.406(3) . ?
C21 C26 1.427(3) . ?
C22 C23 1.378(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.400(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.373(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.419(3) . ?
C25 H25A 0.9500 . ?
O26 C26 1.313(2) . ?
C1S N3S 1.387(4) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S N3S 1.481(5) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
N3S C4S 1.311(4) . ?
C4S O5S 1.200(4) . ?
C4S H4S 0.9500 . ?
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
N9 H9A O16 0.88 1.88 2.568(2) 134 .
N19 H19A O26 0.88 1.89 2.579(2) 134 .
O1W H1WA O16 0.84(2) 1.816(10) 2.654(2) 175(3) 2_556
O1W H1WB O26 0.83(2) 1.972(10) 2.802(2) 173(2) 2
O2W H2WA O26 0.84(2) 1.883(10) 2.721(2) 172(2) 2_655
O2W H2WB O16 0.84(2) 1.915(10) 2.752(2) 173(2) 2_656
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
O1W Mn N1 C6 -90.87(14) . . . . ?
O2W Mn N1 C6 90.19(14) . . . . ?
O20 Mn N1 C6 -179.33(12) . . . . ?
O10 Mn N1 C6 -0.07(17) . . . . ?
N8 Mn N1 C6 -5.13(13) . . . . ?
N18 Mn N1 C6 178.27(15) . . . . ?
O1W Mn N1 C2 96.04(14) . . . . ?
O2W Mn N1 C2 -82.90(14) . . . . ?
O20 Mn N1 C2 7.58(17) . . . . ?
O10 Mn N1 C2 -173.16(12) . . . . ?
N8 Mn N1 C2 -178.22(15) . . . . ?
N18 Mn N1 C2 5.18(13) . . . . ?
C6 N1 C2 C3 -1.1(3) . . . . ?
Mn N1 C2 C3 172.03(14) . . . . ?
C6 N1 C2 C17 179.59(16) . . . . ?
Mn N1 C2 C17 -7.3(2) . . . . ?
N1 C2 C3 C4 0.3(3) . . . . ?
C17 C2 C3 C4 179.57(18) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C2 N1 C6 C5 1.2(3) . . . . ?
Mn N1 C6 C5 -171.86(14) . . . . ?
C2 N1 C6 C7 -177.01(16) . . . . ?
Mn N1 C6 C7 9.9(2) . . . . ?
C4 C5 C6 N1 -0.5(3) . . . . ?
C4 C5 C6 C7 177.50(18) . . . . ?
N1 C6 C7 N8 -10.2(2) . . . . ?
C5 C6 C7 N8 171.62(18) . . . . ?
N1 C6 C7 C7A 167.25(17) . . . . ?
C5 C6 C7 C7A -10.9(3) . . . . ?
C6 C7 N8 N9 176.85(15) . . . . ?
C7A C7 N8 N9 -0.5(3) . . . . ?
C6 C7 N8 Mn 6.3(2) . . . . ?
C7A C7 N8 Mn -171.05(14) . . . . ?
O1W Mn N8 C7 92.86(16) . . . . ?
O2W Mn N8 C7 -89.42(16) . . . . ?
O20 Mn N8 C7 168.79(14) . . . . ?
O10 Mn N8 C7 -177.41(17) . . . . ?
N18 Mn N8 C7 3.13(19) . . . . ?
N1 Mn N8 C7 -1.15(15) . . . . ?
O1W Mn N8 N9 -78.31(12) . . . . ?
O2W Mn N8 N9 99.41(12) . . . . ?
O20 Mn N8 N9 -2.4(2) . . . . ?
O10 Mn N8 N9 11.42(11) . . . . ?
N18 Mn N8 N9 -168.05(11) . . . . ?
N1 Mn N8 N9 -172.33(13) . . . . ?
C7 N8 N9 C10 -179.83(17) . . . . ?
Mn N8 N9 C10 -8.25(19) . . . . ?
O1W Mn O10 C10 72.78(14) . . . . ?
O2W Mn O10 C10 -110.04(14) . . . . ?
O20 Mn O10 C10 159.94(14) . . . . ?
N8 Mn O10 C10 -14.60(13) . . . . ?
N18 Mn O10 C10 164.39(14) . . . . ?
N1 Mn O10 C10 -19.55(17) . . . . ?
Mn O10 C10 N9 16.4(2) . . . . ?
Mn O10 C10 C11 -163.05(14) . . . . ?
N8 N9 C10 O10 -5.0(3) . . . . ?
N8 N9 C10 C11 174.47(15) . . . . ?
O10 C10 C11 C12 -4.3(3) . . . . ?
N9 C10 C11 C12 176.27(17) . . . . ?
O10 C10 C11 C16 172.56(18) . . . . ?
N9 C10 C11 C16 -6.9(3) . . . . ?
C16 C11 C12 C13 -1.4(3) . . . . ?
C10 C11 C12 C13 175.50(19) . . . . ?
C11 C12 C13 C14 -2.1(3) . . . . ?
C12 C13 C14 C15 2.9(3) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C14 C15 C16 O16 177.56(18) . . . . ?
C14 C15 C16 C11 -3.4(3) . . . . ?
C12 C11 C16 O16 -176.91(18) . . . . ?
C10 C11 C16 O16 6.3(3) . . . . ?
C12 C11 C16 C15 4.1(3) . . . . ?
C10 C11 C16 C15 -172.68(18) . . . . ?
N1 C2 C17 N18 5.0(2) . . . . ?
C3 C2 C17 N18 -174.36(18) . . . . ?
N1 C2 C17 C17A -174.98(17) . . . . ?
C3 C2 C17 C17A 5.7(3) . . . . ?
C17A C17 N18 N19 -0.9(3) . . . . ?
C2 C17 N18 N19 179.17(15) . . . . ?
C17A C17 N18 Mn 179.60(15) . . . . ?
C2 C17 N18 Mn -0.4(2) . . . . ?
O1W Mn N18 C17 -94.36(16) . . . . ?
O2W Mn N18 C17 88.77(15) . . . . ?
O20 Mn N18 C17 179.38(16) . . . . ?
O10 Mn N18 C17 174.64(14) . . . . ?
N8 Mn N18 C17 -6.65(19) . . . . ?
N1 Mn N18 C17 -2.38(14) . . . . ?
O1W Mn N18 N19 86.07(12) . . . . ?
O2W Mn N18 N19 -90.80(12) . . . . ?
O20 Mn N18 N19 -0.19(11) . . . . ?
O10 Mn N18 N19 -4.9(2) . . . . ?
N8 Mn N18 N19 173.77(11) . . . . ?
N1 Mn N18 N19 178.04(14) . . . . ?
C17 N18 N19 C20 -178.30(17) . . . . ?
Mn N18 N19 C20 1.29(19) . . . . ?
O1W Mn O20 C20 -94.02(14) . . . . ?
O2W Mn O20 C20 87.24(14) . . . . ?
O10 Mn O20 C20 177.11(14) . . . . ?
N8 Mn O20 C20 -169.95(14) . . . . ?
N18 Mn O20 C20 -1.05(13) . . . . ?
N1 Mn O20 C20 -3.41(17) . . . . ?
Mn O20 C20 N19 2.3(2) . . . . ?
Mn O20 C20 C21 -176.78(13) . . . . ?
N18 N19 C20 O20 -2.4(3) . . . . ?
N18 N19 C20 C21 176.73(15) . . . . ?
O20 C20 C21 C22 -4.0(3) . . . . ?
N19 C20 C21 C22 176.91(17) . . . . ?
O20 C20 C21 C26 174.05(17) . . . . ?
N19 C20 C21 C26 -5.1(3) . . . . ?
C26 C21 C22 C23 -0.8(3) . . . . ?
C20 C21 C22 C23 177.32(18) . . . . ?
C21 C22 C23 C24 -1.3(3) . . . . ?
C22 C23 C24 C25 0.9(3) . . . . ?
C23 C24 C25 C26 1.6(3) . . . . ?
C24 C25 C26 O26 176.61(18) . . . . ?
C24 C25 C26 C21 -3.5(3) . . . . ?
C22 C21 C26 O26 -177.05(17) . . . . ?
C20 C21 C26 O26 5.0(3) . . . . ?
C22 C21 C26 C25 3.0(3) . . . . ?
C20 C21 C26 C25 -174.93(17) . . . . ?
C1S N3S C4S O5S -3.2(7) . . . . ?
C2S N3S C4S O5S 178.8(4) . . . . ?
