#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/79/2017975.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2017975
loop_
_publ_author_name
'Ma, Cheng-Bing'
'Chen, Hui'
'Hu, Ming-Qiang'
'Chen, Chang-Neng'
_publ_section_title
;
 (6-Oxido-2-oxo-1,2-dihydropyrimidine-5-carboxylato-κ²O⁵,O⁶)bis[2-(2-pyridyl)-1H-benzimidazole-κ²N²,N³]manganese(II)
 monohydrate
;
_journal_coeditor_code           FG3213
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m59
_journal_page_last               m61
_journal_paper_doi               10.1107/S0108270111002782
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mn (C5 H2 N2 O4) (C12 H9 N3)2], H2 O'
_chemical_formula_moiety         'C29 H20 Mn N8 O4, H2 O'
_chemical_formula_sum            'C29 H22 Mn N8 O5'
_chemical_formula_weight         617.49
_chemical_name_systematic
;(6-Oxido-2-oxo-1,2-dihydropyrimidine-5-carboxylato-
κ²O⁵,O⁶)bis[2-(2-pyridyl)-1H-benzimidazole-
κ²N²,N³)manganese(II) monohydrate
;
_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                 115.945(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.915(6)
_cell_length_b                   15.420(10)
_cell_length_c                   17.972(12)
_cell_measurement_reflns_used    6364
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.46
_cell_volume                     2720(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2004)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2004)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku MERCURY CCD diffractometer'
_diffrn_measurement_method       'φ and 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  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20068
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.542
_exptl_absorpt_correction_T_max  .9810
_exptl_absorpt_correction_T_min  .9100
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'tiny block'
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .05
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.324
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6139
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0654
_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)+(0.0851P)²+0.6684P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1623
_refine_ls_wR_factor_ref         0.1822
_reflns_number_gt                4436
_reflns_number_total             6139
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fg3213.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               2017975
_cod_database_fobs_code          2017975
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn1 0.33627(5) 0.52565(3) 0.27082(3) 0.04716(18) Uani d . 1 . .
N N1 0.5162(3) 0.55119(17) 0.10162(15) 0.0487(6) Uani d . 1 . .
H H1 0.4629 0.5148 0.0658 0.058 Uiso calc R 1 . .
N N2 0.6961(3) 0.6526(2) 0.13721(19) 0.0650(8) Uani d . 1 . .
N N3 0.1345(3) 0.47808(18) 0.16395(17) 0.0566(7) Uani d . 1 . .
N N4 0.2072(3) 0.64258(17) 0.22493(16) 0.0530(6) Uani d . 1 . .
N N5 0.0023(3) 0.7003(2) 0.14407(19) 0.0690(8) Uani d . 1 . .
H H5 -0.0801 0.7042 0.1062 0.083 Uiso calc R 1 . .
N N6 0.4455(3) 0.40145(18) 0.34349(16) 0.0530(6) Uani d . 1 . .
N N7 0.2682(3) 0.50619(18) 0.37145(16) 0.0496(6) Uani d . 1 . .
N N8 0.3265(3) 0.45442(17) 0.49928(16) 0.0528(6) Uani d . 1 . .
H H8A 0.3675 0.4240 0.5434 0.063 Uiso calc R 1 . .
O O1 0.5187(2) 0.60047(16) 0.33798(13) 0.0577(6) Uani d . 1 . .
O O2 0.6852(3) 0.6947(2) 0.35855(17) 0.0879(9) Uani d . 1 . .
O O3 0.4162(2) 0.51072(16) 0.18224(14) 0.0601(6) Uani d . 1 . .
O O4 0.5996(3) 0.58793(17) 0.01004(14) 0.0655(7) Uani d . 1 . .
O O5 0.7647(3) 0.7596(2) 0.5107(2) 0.1187(14) Uani d . 1 . .
H H5A 0.7576 0.7499 0.4622 0.178 Uiso d R 1 . .
H H5B 0.7082 0.7987 0.5091 0.178 Uiso d R 1 . .
C C1 0.5960(3) 0.6188(2) 0.23259(18) 0.0485(7) Uani d . 1 . .
C C2 0.5059(3) 0.5582(2) 0.17522(18) 0.0469(7) Uani d . 1 . .
C C3 0.6052(3) 0.5978(2) 0.08043(19) 0.0516(7) Uani d . 1 . .
C C4 0.6866(4) 0.6603(2) 0.2088(2) 0.0626(9) Uani d . 1 . .
H H4 0.7483 0.6980 0.2475 0.075 Uiso calc R 1 . .
C C5 0.6010(3) 0.6401(2) 0.31423(19) 0.0536(8) Uani d . 1 . .
C C6 0.1021(4) 0.3968(3) 0.1321(3) 0.0719(10) Uani d . 1 . .
H H6 0.1668 0.3532 0.1547 0.086 Uiso calc R 1 . .
C C7 -0.0219(5) 0.3759(3) 0.0682(3) 0.0834(12) Uani d . 1 . .
H H7 -0.0396 0.3195 0.0479 0.100 Uiso calc R 1 . .
C C8 -0.1199(4) 0.4397(3) 0.0345(3) 0.0800(12) Uani d . 1 . .
H H8 -0.2051 0.4268 -0.0079 0.096 Uiso calc R 1 . .
C C9 -0.0883(4) 0.5237(3) 0.0651(2) 0.0661(10) Uani d . 1 . .
H H9 -0.1517 0.5681 0.0430 0.079 Uiso calc R 1 . .
C C10 0.0384(4) 0.5402(2) 0.1289(2) 0.0556(8) Uani d . 1 . .
C C11 0.0816(4) 0.6276(2) 0.16471(19) 0.0542(8) Uani d . 1 . .
C C12 0.0788(4) 0.7666(2) 0.1954(2) 0.0658(9) Uani d . 1 . .
C C13 0.0492(5) 0.8534(3) 0.2024(3) 0.0876(13) Uani d . 1 . .
H H13 -0.0345 0.8778 0.1680 0.105 Uiso calc R 1 . .
C C14 0.1513(6) 0.9011(3) 0.2633(3) 0.0966(15) Uani d . 1 . .
H H14 0.1349 0.9589 0.2708 0.116 Uiso calc R 1 . .
C C15 0.2785(6) 0.8651(3) 0.3141(3) 0.0875(13) Uani d . 1 . .
H H15 0.3438 0.8998 0.3543 0.105 Uiso calc R 1 . .
C C16 0.3100(4) 0.7800(2) 0.3066(2) 0.0686(10) Uani d . 1 . .
H H16 0.3954 0.7571 0.3400 0.082 Uiso calc R 1 . .
C C17 0.2075(4) 0.7294(2) 0.2461(2) 0.0573(8) Uani d . 1 . .
C C18 0.5288(4) 0.3489(2) 0.3268(2) 0.0640(9) Uani d . 1 . .
H H18 0.5328 0.3554 0.2764 0.077 Uiso calc R 1 . .
C C19 0.6087(4) 0.2858(2) 0.3809(3) 0.0693(10) Uani d . 1 . .
H H19 0.6637 0.2501 0.3667 0.083 Uiso calc R 1 . .
C C20 0.6055(4) 0.2763(2) 0.4571(3) 0.0679(10) Uani d . 1 . .
H H20 0.6590 0.2349 0.4950 0.082 Uiso calc R 1 . .
C C21 0.5198(3) 0.3309(2) 0.4748(2) 0.0564(8) Uani d . 1 . .
H H21 0.5155 0.3266 0.5252 0.068 Uiso calc R 1 . .
C C22 0.4419(3) 0.3911(2) 0.41739(19) 0.0487(7) Uani d . 1 . .
C C23 0.3470(3) 0.4508(2) 0.42997(18) 0.0460(7) Uani d . 1 . .
C C24 0.2265(3) 0.5168(2) 0.4853(2) 0.0512(7) Uani d . 1 . .
C C25 0.1657(4) 0.5470(2) 0.5346(2) 0.0632(9) Uani d . 1 . .
H H25 0.1930 0.5270 0.5884 0.076 Uiso calc R 1 . .
C C26 0.0633(4) 0.6079(3) 0.4997(3) 0.0716(11) Uani d . 1 . .
H H26 0.0210 0.6298 0.5308 0.086 Uiso calc R 1 . .
C C27 0.0221(4) 0.6369(2) 0.4188(3) 0.0668(10) Uani d . 1 . .
H H27 -0.0492 0.6765 0.3968 0.080 Uiso calc R 1 . .
C C28 0.0837(3) 0.6089(2) 0.3702(2) 0.0613(9) Uani d . 1 . .
H H28 0.0564 0.6298 0.3167 0.074 Uiso calc R 1 . .
C C29 0.1889(3) 0.5479(2) 0.4048(2) 0.0505(7) Uani d . 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 Mn1 O1 . . 84.07(9) ?
O3 Mn1 N4 . . 102.18(11) ?
O1 Mn1 N4 . . 93.10(10) ?
O3 Mn1 N7 . . 165.53(11) ?
O1 Mn1 N7 . . 99.77(10) ?
N4 Mn1 N7 . . 91.59(10) ?
O3 Mn1 N3 . . 84.16(11) ?
O1 Mn1 N3 . . 160.52(9) ?
N4 Mn1 N3 . . 74.34(11) ?
N7 Mn1 N3 . . 95.47(11) ?
O3 Mn1 N6 . . 93.08(10) ?
O1 Mn1 N6 . . 90.31(10) ?
N4 Mn1 N6 . . 164.63(9) ?
N7 Mn1 N6 . . 73.05(10) ?
N3 Mn1 N6 . . 105.77(10) ?
C2 N1 C3 . . 125.6(3) ?
C2 N1 H1 . . 117.2 ?
C3 N1 H1 . . 117.2 ?
C4 N2 C3 . . 115.9(3) ?
C10 N3 C6 . . 116.8(3) ?
C10 N3 Mn1 . . 115.0(2) ?
C6 N3 Mn1 . . 128.2(3) ?
C11 N4 C17 . . 105.3(3) ?
C11 N4 Mn1 . . 114.8(2) ?
C17 N4 Mn1 . . 139.2(2) ?
C11 N5 C12 . . 107.4(3) ?
C11 N5 H5 . . 126.3 ?
C12 N5 H5 . . 126.3 ?
C18 N6 C22 . . 117.4(3) ?
C18 N6 Mn1 . . 126.8(2) ?
C22 N6 Mn1 . . 114.8(2) ?
C23 N7 C29 . . 105.1(2) ?
C23 N7 Mn1 . . 113.07(19) ?
C29 N7 Mn1 . . 139.6(2) ?
C23 N8 C24 . . 107.0(3) ?
C23 N8 H8A . . 126.5 ?
C24 N8 H8A . . 126.5 ?
C5 O1 Mn1 . . 131.9(2) ?
C2 O3 Mn1 . . 126.5(2) ?
H5A O5 H5B . . 110.3 ?
C4 C1 C2 . . 116.0(3) ?
C4 C1 C5 . . 118.5(3) ?
C2 C1 C5 . . 125.4(3) ?
O3 C2 N1 . . 116.0(3) ?
O3 C2 C1 . . 128.7(3) ?
N1 C2 C1 . . 115.3(3) ?
O4 C3 N2 . . 122.1(3) ?
O4 C3 N1 . . 119.0(3) ?
N2 C3 N1 . . 118.9(3) ?
N2 C4 C1 . . 128.1(3) ?
N2 C4 H4 . . 116.0 ?
C1 C4 H4 . . 116.0 ?
O2 C5 O1 . . 122.0(3) ?
O2 C5 C1 . . 118.8(3) ?
O1 C5 C1 . . 119.2(3) ?
N3 C6 C7 . . 123.2(4) ?
N3 C6 H6 . . 118.4 ?
C7 C6 H6 . . 118.4 ?
C6 C7 C8 . . 119.3(4) ?
C6 C7 H7 . . 120.4 ?
C8 C7 H7 . . 120.4 ?
C7 C8 C9 . . 118.6(4) ?
C7 C8 H8 . . 120.7 ?
C9 C8 H8 . . 120.7 ?
C10 C9 C8 . . 119.1(4) ?
C10 C9 H9 . . 120.5 ?
C8 C9 H9 . . 120.5 ?
N3 C10 C9 . . 123.1(3) ?
N3 C10 C11 . . 114.0(3) ?
C9 C10 C11 . . 122.8(3) ?
N4 C11 N5 . . 112.4(3) ?
N4 C11 C10 . . 121.7(3) ?
N5 C11 C10 . . 125.9(3) ?
N5 C12 C13 . . 132.2(4) ?
N5 C12 C17 . . 105.6(3) ?
C13 C12 C17 . . 122.2(4) ?
C14 C13 C12 . . 116.3(4) ?
C14 C13 H13 . . 121.8 ?
C12 C13 H13 . . 121.8 ?
C13 C14 C15 . . 122.1(4) ?
C13 C14 H14 . . 119.0 ?
C15 C14 H14 . . 119.0 ?
C16 C15 C14 . . 122.2(4) ?
C16 C15 H15 . . 118.9 ?
C14 C15 H15 . . 118.9 ?
C15 C16 C17 . . 117.1(4) ?
C15 C16 H16 . . 121.5 ?
C17 C16 H16 . . 121.5 ?
N4 C17 C16 . . 130.6(3) ?
N4 C17 C12 . . 109.3(3) ?
C16 C17 C12 . . 120.1(3) ?
N6 C18 C19 . . 123.1(3) ?
N6 C18 H18 . . 118.5 ?
C19 C18 H18 . . 118.5 ?
C18 C19 C20 . . 119.1(3) ?
C18 C19 H19 . . 120.4 ?
C20 C19 H19 . . 120.4 ?
C19 C20 C21 . . 117.9(3) ?
C19 C20 H20 . . 121.0 ?
C21 C20 H20 . . 121.0 ?
C22 C21 C20 . . 119.6(3) ?
C22 C21 H21 . . 120.2 ?
C20 C21 H21 . . 120.2 ?
N6 C22 C21 . . 122.9(3) ?
N6 C22 C23 . . 113.6(3) ?
C21 C22 C23 . . 123.5(3) ?
N7 C23 N8 . . 112.8(3) ?
N7 C23 C22 . . 122.1(3) ?
N8 C23 C22 . . 125.0(3) ?
N8 C24 C25 . . 131.8(3) ?
N8 C24 C29 . . 106.0(3) ?
C25 C24 C29 . . 122.2(3) ?
C26 C25 C24 . . 116.9(4) ?
C26 C25 H25 . . 121.6 ?
C24 C25 H25 . . 121.6 ?
C25 C26 C27 . . 121.3(3) ?
C25 C26 H26 . . 119.4 ?
C27 C26 H26 . . 119.4 ?
C28 C27 C26 . . 122.2(4) ?
C28 C27 H27 . . 118.9 ?
C26 C27 H27 . . 118.9 ?
C27 C28 C29 . . 117.3(3) ?
C27 C28 H28 . . 121.3 ?
C29 C28 H28 . . 121.3 ?
C28 C29 C24 . . 120.0(3) ?
C28 C29 N7 . . 130.9(3) ?
C24 C29 N7 . . 109.0(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 O3 . 2.136(2) yes
Mn1 O1 . 2.156(3) yes
Mn1 N4 . 2.213(3) yes
Mn1 N7 . 2.256(3) yes
Mn1 N3 . 2.319(3) yes
Mn1 N6 . 2.331(3) yes
N1 C2 . 1.380(4) ?
N1 C3 . 1.389(4) ?
N1 H1 . 0.8600 ?
N2 C4 . 1.341(5) ?
N2 C3 . 1.361(4) ?
N3 C10 . 1.354(4) ?
N3 C6 . 1.358(5) ?
N4 C11 . 1.343(4) ?
N4 C17 . 1.392(4) ?
N5 C11 . 1.365(4) ?
N5 C12 . 1.385(5) ?
N5 H5 . 0.8600 ?
N6 C18 . 1.346(4) ?
N6 C22 . 1.355(4) ?
N7 C23 . 1.336(4) ?
N7 C29 . 1.405(4) ?
N8 C23 . 1.360(4) ?
N8 C24 . 1.392(4) ?
N8 H8A . 0.8600 ?
O1 C5 . 1.303(4) ?
O2 C5 . 1.244(4) ?
O3 C2 . 1.272(4) ?
O4 C3 . 1.249(4) ?
O5 H5A . 0.8537 ?
O5 H5B . 0.8539 ?
C1 C4 . 1.393(5) ?
C1 C2 . 1.419(4) ?
C1 C5 . 1.481(4) ?
C4 H4 . 0.9300 ?
C6 C7 . 1.377(6) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.383(6) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.390(6) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.380(5) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.480(5) ?
C12 C13 . 1.395(5) ?
C12 C17 . 1.419(5) ?
C13 C14 . 1.384(7) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.400(7) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.378(6) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.407(5) ?
C16 H16 . 0.9300 ?
C18 C19 . 1.384(5) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.392(5) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.395(5) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.371(4) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.475(4) ?
C24 C25 . 1.399(5) ?
C24 C29 . 1.404(5) ?
C25 C26 . 1.383(6) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.394(6) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.385(5) ?
C27 H27 . 0.9300 ?
C28 C29 . 1.403(5) ?
C28 H28 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1 O4 3_665 0.86 2.00 2.830(4) 160 yes
N5 H5 O5 4_475 0.86 1.89 2.722(4) 162 yes
N8 H8A O1 3_666 0.86 1.98 2.793(4) 158 yes
O5 H5A O2 . 0.85 1.88 2.675(4) 154 yes
O5 H5B O4 4_576 0.85 2.12 2.959(4) 169 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O3 Mn1 N3 C10 . . . . -106.6(2) ?
O1 Mn1 N3 C10 . . . . -53.6(4) ?
N4 Mn1 N3 C10 . . . . -2.2(2) ?
N7 Mn1 N3 C10 . . . . 87.9(2) ?
N6 Mn1 N3 C10 . . . . 161.8(2) ?
O3 Mn1 N3 C6 . . . . 72.6(3) ?
O1 Mn1 N3 C6 . . . . 125.6(3) ?
N4 Mn1 N3 C6 . . . . 177.0(3) ?
N7 Mn1 N3 C6 . . . . -92.9(3) ?
N6 Mn1 N3 C6 . . . . -19.0(3) ?
O3 Mn1 N4 C11 . . . . 83.4(2) ?
O1 Mn1 N4 C11 . . . . 168.0(2) ?
N7 Mn1 N4 C11 . . . . -92.1(2) ?
N3 Mn1 N4 C11 . . . . 3.1(2) ?
N6 Mn1 N4 C11 . . . . -89.4(4) ?
O3 Mn1 N4 C17 . . . . -107.8(3) ?
O1 Mn1 N4 C17 . . . . -23.2(3) ?
N7 Mn1 N4 C17 . . . . 76.7(3) ?
N3 Mn1 N4 C17 . . . . 171.9(3) ?
N6 Mn1 N4 C17 . . . . 79.4(5) ?
O3 Mn1 N6 C18 . . . . 1.6(3) ?
O1 Mn1 N6 C18 . . . . -82.5(3) ?
N4 Mn1 N6 C18 . . . . 174.6(4) ?
N7 Mn1 N6 C18 . . . . 177.4(3) ?
N3 Mn1 N6 C18 . . . . 86.4(3) ?
O3 Mn1 N6 C22 . . . . 169.5(2) ?
O1 Mn1 N6 C22 . . . . 85.4(2) ?
N4 Mn1 N6 C22 . . . . -17.5(5) ?
N7 Mn1 N6 C22 . . . . -14.7(2) ?
N3 Mn1 N6 C22 . . . . -105.7(2) ?
O3 Mn1 N7 C23 . . . . 32.6(5) ?
O1 Mn1 N7 C23 . . . . -71.8(2) ?
N4 Mn1 N7 C23 . . . . -165.2(2) ?
N3 Mn1 N7 C23 . . . . 120.4(2) ?
N6 Mn1 N7 C23 . . . . 15.5(2) ?
O3 Mn1 N7 C29 . . . . -167.7(3) ?
O1 Mn1 N7 C29 . . . . 88.0(3) ?
N4 Mn1 N7 C29 . . . . -5.4(3) ?
N3 Mn1 N7 C29 . . . . -79.8(3) ?
N6 Mn1 N7 C29 . . . . 175.3(3) ?
O3 Mn1 O1 C5 . . . . 21.4(3) ?
N4 Mn1 O1 C5 . . . . -80.5(3) ?
N7 Mn1 O1 C5 . . . . -172.6(3) ?
N3 Mn1 O1 C5 . . . . -31.6(5) ?
N6 Mn1 O1 C5 . . . . 114.5(3) ?
O1 Mn1 O3 C2 . . . . -19.6(3) ?
N4 Mn1 O3 C2 . . . . 72.3(3) ?
N7 Mn1 O3 C2 . . . . -125.9(4) ?
N3 Mn1 O3 C2 . . . . 144.8(3) ?
N6 Mn1 O3 C2 . . . . -109.6(3) ?
Mn1 O3 C2 N1 . . . . -163.6(2) ?
Mn1 O3 C2 C1 . . . . 15.3(5) ?
C3 N1 C2 O3 . . . . 178.9(3) ?
C3 N1 C2 C1 . . . . -0.2(4) ?
C4 C1 C2 O3 . . . . 178.4(3) ?
C5 C1 C2 O3 . . . . -1.2(5) ?
C4 C1 C2 N1 . . . . -2.7(4) ?
C5 C1 C2 N1 . . . . 177.7(3) ?
C4 N2 C3 O4 . . . . 176.8(3) ?
C4 N2 C3 N1 . . . . -3.5(5) ?
C2 N1 C3 O4 . . . . -176.8(3) ?
C2 N1 C3 N2 . . . . 3.5(5) ?
C3 N2 C4 C1 . . . . 0.5(6) ?
C2 C1 C4 N2 . . . . 2.7(6) ?
C5 C1 C4 N2 . . . . -177.6(4) ?
Mn1 O1 C5 O2 . . . . 164.8(3) ?
Mn1 O1 C5 C1 . . . . -16.1(5) ?
C4 C1 C5 O2 . . . . 0.5(5) ?
C2 C1 C5 O2 . . . . -179.9(3) ?
C4 C1 C5 O1 . . . . -178.6(3) ?
C2 C1 C5 O1 . . . . 1.0(5) ?
C10 N3 C6 C7 . . . . -0.8(6) ?
Mn1 N3 C6 C7 . . . . 180.0(3) ?
N3 C6 C7 C8 . . . . -0.6(7) ?
C6 C7 C8 C9 . . . . 1.6(7) ?
C7 C8 C9 C10 . . . . -1.1(6) ?
C6 N3 C10 C9 . . . . 1.4(5) ?
Mn1 N3 C10 C9 . . . . -179.3(3) ?
C6 N3 C10 C11 . . . . -178.3(3) ?
Mn1 N3 C10 C11 . . . . 1.0(4) ?
C8 C9 C10 N3 . . . . -0.5(6) ?
C8 C9 C10 C11 . . . . 179.2(3) ?
C17 N4 C11 N5 . . . . 1.9(4) ?
Mn1 N4 C11 N5 . . . . 174.3(2) ?
C17 N4 C11 C10 . . . . -176.4(3) ?
Mn1 N4 C11 C10 . . . . -3.9(4) ?
C12 N5 C11 N4 . . . . -1.8(4) ?
C12 N5 C11 C10 . . . . 176.4(3) ?
N3 C10 C11 N4 . . . . 1.9(5) ?
C9 C10 C11 N4 . . . . -177.8(3) ?
N3 C10 C11 N5 . . . . -176.1(3) ?
C9 C10 C11 N5 . . . . 4.3(6) ?
C11 N5 C12 C13 . . . . -179.1(4) ?
C11 N5 C12 C17 . . . . 0.9(4) ?
N5 C12 C13 C14 . . . . 178.3(4) ?
C17 C12 C13 C14 . . . . -1.7(6) ?
C12 C13 C14 C15 . . . . 1.3(7) ?
C13 C14 C15 C16 . . . . 0.1(7) ?
C14 C15 C16 C17 . . . . -1.1(6) ?
C11 N4 C17 C16 . . . . 178.3(3) ?
Mn1 N4 C17 C16 . . . . 8.8(6) ?
C11 N4 C17 C12 . . . . -1.2(4) ?
Mn1 N4 C17 C12 . . . . -170.7(3) ?
C15 C16 C17 N4 . . . . -178.7(4) ?
C15 C16 C17 C12 . . . . 0.8(5) ?
N5 C12 C17 N4 . . . . 0.2(4) ?
C13 C12 C17 N4 . . . . -179.8(3) ?
N5 C12 C17 C16 . . . . -179.3(3) ?
C13 C12 C17 C16 . . . . 0.7(6) ?
C22 N6 C18 C19 . . . . 0.4(5) ?
Mn1 N6 C18 C19 . . . . 168.0(3) ?
N6 C18 C19 C20 . . . . -1.1(6) ?
C18 C19 C20 C21 . . . . 0.8(6) ?
C19 C20 C21 C22 . . . . 0.3(5) ?
C18 N6 C22 C21 . . . . 0.8(5) ?
Mn1 N6 C22 C21 . . . . -168.3(2) ?
C18 N6 C22 C23 . . . . -179.5(3) ?
Mn1 N6 C22 C23 . . . . 11.4(3) ?
C20 C21 C22 N6 . . . . -1.1(5) ?
C20 C21 C22 C23 . . . . 179.2(3) ?
C29 N7 C23 N8 . . . . -1.1(4) ?
Mn1 N7 C23 N8 . . . . 165.5(2) ?
C29 N7 C23 C22 . . . . 177.2(3) ?
Mn1 N7 C23 C22 . . . . -16.3(4) ?
C24 N8 C23 N7 . . . . 0.2(4) ?
C24 N8 C23 C22 . . . . -178.1(3) ?
N6 C22 C23 N7 . . . . 3.1(4) ?
C21 C22 C23 N7 . . . . -177.1(3) ?
N6 C22 C23 N8 . . . . -178.8(3) ?
C21 C22 C23 N8 . . . . 0.9(5) ?
C23 N8 C24 C25 . . . . 179.7(3) ?
C23 N8 C24 C29 . . . . 0.9(3) ?
N8 C24 C25 C26 . . . . -177.1(3) ?
C29 C24 C25 C26 . . . . 1.6(5) ?
C24 C25 C26 C27 . . . . 0.6(6) ?
C25 C26 C27 C28 . . . . -2.1(6) ?
C26 C27 C28 C29 . . . . 1.3(6) ?
C27 C28 C29 C24 . . . . 0.9(5) ?
C27 C28 C29 N7 . . . . 178.6(3) ?
N8 C24 C29 C28 . . . . 176.6(3) ?
C25 C24 C29 C28 . . . . -2.4(5) ?
N8 C24 C29 N7 . . . . -1.6(4) ?
C25 C24 C29 N7 . . . . 179.4(3) ?
C23 N7 C29 C28 . . . . -176.3(3) ?
Mn1 N7 C29 C28 . . . . 23.0(6) ?
C23 N7 C29 C24 . . . . 1.6(4) ?
Mn1 N7 C29 C24 . . . . -159.1(3) ?
