#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/68/2016835.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_2016835
loop_
_publ_author_name
'Aghabozorg, Hossein'
'Derikvand, Zohreh'
'Olmstead, Marilyn M.'
'Attar Gharamaleki, Jafar'
_publ_section_title
;
 Hydroxonium hydrate tris(2,4,6-triamino-1,3,5-triazin-1-ium)
 bis[bis(pyridine-2,6-dicarboxylato)manganate(II/III)] hydroxide
 pyridine-2,6-dicarboxylic acid solvate pentahydrate
;
_journal_coeditor_code           GZ3154
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m372
_journal_page_last               m374
_journal_paper_doi               10.1107/S0108270108032204
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'(H5 O2) (C3 H7 N6)3 [Mn (C7 H3 N1 O4)2]2 (O H) , C7 H5 N O4 , 5H2 O'
_chemical_formula_moiety
'H5 O2 + , 3C3 H7 N6 + , 2C14 H6 Mn N2 O8 3- , O H - , C7 H5 N O4 , 5H2 O'
_chemical_formula_sum            'C44 H54 Mn2 N23 O28'
_chemical_formula_weight         1462.98
_chemical_name_systematic
;
Hydroxonium hydrate tris(2,4,6-triamino-1,3,5-triazin-1-ium)
bis[bis(pyridine-2,6-dicarboxylato)manganate(II/III)] hydroxide
pyridine-2,6-dicarboxylic acid solvate pentahydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.819(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.1406(16)
_cell_length_b                   23.1672(13)
_cell_length_c                   9.7838(6)
_cell_measurement_reflns_used    6275
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.8
_cell_measurement_theta_min      2.8
_cell_volume                     5822.9(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       ω
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            32194
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3012
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.570
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.332
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         6671
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.331
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0778
_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)+92.6062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1878
_refine_ls_wR_factor_ref         0.1893
_reflns_number_gt                6153
_reflns_number_total             6671
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gz3154.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2016835
_cod_database_fobs_code          2016835
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 -0.15668(3) 0.63547(3) 0.56112(8) 0.01248(17) Uani d . 1 . .
O O1 -0.09524(16) 0.62982(16) 0.4534(5) 0.0293(9) Uani d . 1 . .
O O2 -0.0379(2) 0.56998(18) 0.4078(7) 0.0513(16) Uani d . 1 . .
O O3 -0.21016(13) 0.58718(14) 0.6487(4) 0.0163(7) Uani d . 1 . .
O O4 -0.24064(14) 0.49904(15) 0.6749(4) 0.0204(7) Uani d . 1 . .
O O5 -0.21304(13) 0.66806(14) 0.3553(4) 0.0172(7) Uani d . 1 . .
O O6 -0.25181(14) 0.74622(16) 0.2345(4) 0.0199(7) Uani d . 1 . .
O O7 -0.10369(13) 0.66055(14) 0.7802(4) 0.0175(7) Uani d . 1 . .
O O8 -0.07583(13) 0.73355(15) 0.9377(4) 0.0172(7) Uani d . 1 . .
N N1 -0.14288(16) 0.54536(18) 0.5358(4) 0.0160(8) Uani d . 1 . .
N N2 -0.16389(15) 0.72795(16) 0.5854(4) 0.0117(7) Uani d . 1 . .
C C1 -0.0769(3) 0.5800(2) 0.4426(8) 0.0329(14) Uani d . 1 . .
C C2 -0.1054(2) 0.5293(2) 0.4832(7) 0.0255(12) Uani d . 1 . .
C C3 -0.0939(2) 0.4721(2) 0.4712(8) 0.0332(15) Uani d . 1 . .
H H3 -0.0676 0.4611 0.4316 0.040 Uiso calc R 1 . .
C C4 -0.1219(2) 0.4307(2) 0.5188(7) 0.0265(12) Uani d . 1 . .
H H4 -0.1146 0.3909 0.5131 0.032 Uiso calc R 1 . .
C C5 -0.1606(2) 0.4480(2) 0.5747(6) 0.0199(10) Uani d . 1 . .
H H5 -0.1800 0.4204 0.6080 0.024 Uiso calc R 1 . .
C C6 -0.17009(18) 0.5065(2) 0.5806(5) 0.0160(9) Uani d . 1 . .
C C7 -0.21091(18) 0.5325(2) 0.6397(5) 0.0133(9) Uani d . 1 . .
C C8 -0.22193(18) 0.7215(2) 0.3438(5) 0.0154(9) Uani d . 1 . .
C C9 -0.19396(17) 0.7587(2) 0.4735(5) 0.0138(9) Uani d . 1 . .
C C10 -0.19749(18) 0.8186(2) 0.4801(6) 0.0180(10) Uani d . 1 . .
H H10 -0.2188 0.8400 0.4000 0.022 Uiso calc R 1 . .
C C11 -0.16876(19) 0.8461(2) 0.6076(6) 0.0180(10) Uani d . 1 . .
H H11 -0.1705 0.8869 0.6157 0.022 Uiso calc R 1 . .
C C12 -0.13763(18) 0.8138(2) 0.7227(5) 0.0158(9) Uani d . 1 . .
H H12 -0.1179 0.8320 0.8103 0.019 Uiso calc R 1 . .
C C13 -0.13602(18) 0.7541(2) 0.7066(5) 0.0137(9) Uani d . 1 . .
C C14 -0.10260(17) 0.7129(2) 0.8186(5) 0.0128(9) Uani d . 1 . .
N N3 0.18329(15) 0.80126(16) 0.4822(4) 0.0138(8) Uani d . 1 . .
H H3A 0.2005 0.7822 0.5609 0.019(15) Uiso calc R 1 . .
N N4 0.16034(16) 0.88993(17) 0.3619(4) 0.0150(8) Uani d . 1 . .
N N5 0.12517(15) 0.80009(17) 0.2460(4) 0.0143(8) Uani d . 1 . .
N N6 0.21724(16) 0.88635(17) 0.5951(4) 0.0163(8) Uani d . 1 . .
H H6A 0.2199 0.9242 0.5968 0.020 Uiso calc R 1 . .
H H6B 0.2347 0.8660 0.6712 0.020 Uiso calc R 1 . .
N N7 0.10282(16) 0.88688(18) 0.1318(5) 0.0185(9) Uani d . 1 . .
H H7A 0.1046 0.9248 0.1289 0.022 Uiso calc R 1 . .
H H7B 0.0828 0.8678 0.0566 0.022 Uiso calc R 1 . .
N N8 0.15134(16) 0.71480(17) 0.3693(5) 0.0168(8) Uani d . 1 . .
H H8A 0.1319 0.6952 0.2942 0.020 Uiso calc R 1 . .
H H8B 0.1698 0.6965 0.4480 0.020 Uiso calc R 1 . .
C C15 0.18722(18) 0.86026(19) 0.4790(5) 0.0140(9) Uani d . 1 . .
C C16 0.13022(18) 0.8586(2) 0.2495(5) 0.0146(9) Uani d . 1 . .
C C17 0.15280(18) 0.7721(2) 0.3639(5) 0.0142(9) Uani d . 1 . .
N N9 0.02796(15) 0.83044(17) -0.1269(4) 0.0146(8) Uani d . 1 . .
N N10 0.0000 0.7433(2) -0.2500 0.0144(11) Uani d S 1 . .
H H10A 0.0000 0.7056 -0.2500 0.006(17) Uiso d SR 1 . .
N N11 0.0000 0.9146(2) -0.2500 0.0177(12) Uani d S 1 . .
H H11B 0.0182 0.9341 -0.1699 0.021 Uiso d R 1 . .
N N12 0.05381(17) 0.74296(18) -0.0139(5) 0.0203(9) Uani d . 1 . .
H H12A 0.0724 0.7610 0.0651 0.024 Uiso calc R 1 . .
H H12B 0.0530 0.7050 -0.0164 0.024 Uiso calc R 1 . .
C C18 0.0000 0.8573(3) -0.2500 0.0143(12) Uani d S 1 . .
C C19 0.02721(17) 0.7729(2) -0.1287(5) 0.0144(9) Uani d . 1 . .
O O9 0.06440(16) 0.98913(16) -0.0198(4) 0.0287(9) Uani d . 1 . .
O O10 0.09882(14) 1.07099(15) 0.0856(4) 0.0187(7) Uani d D 1 . .
H H10B 0.120(3) 1.052(4) 0.152(8) 0.10(4) Uiso d D 1 . .
N N13 0.0000 1.0481(2) -0.2500 0.0164(11) Uani d S 1 . .
C C20 0.0000 1.1684(3) -0.2500 0.0155(13) Uani d S 1 . .
H H20 0.0000 1.2094 -0.2500 0.019 Uiso calc SR 1 . .
C C21 0.03155(18) 1.1384(2) -0.1322(5) 0.0163(9) Uani d . 1 . .
H H21 0.0533 1.1582 -0.0496 0.020 Uiso calc R 1 . .
C C22 0.03059(18) 1.0779(2) -0.1378(5) 0.0151(9) Uani d . 1 . .
C C23 0.06589(19) 1.0411(2) -0.0183(5) 0.0159(9) Uani d . 1 . .
O O11 0.0000 0.5142(2) -0.2500 0.0339(15) Uani d S 1 . .
H H11C 0.016(4) 0.493(4) -0.290(11) 0.08(3) Uiso d . 1 . .
O O12 -0.0175(2) 0.6622(2) 0.1181(5) 0.0454(13) Uani d D 1 . .
H H12C -0.034(3) 0.682(3) 0.047(5) 0.06(3) Uiso d D 1 . .
H H12D 0.001(3) 0.640(3) 0.086(7) 0.05(2) Uiso d D 1 . .
H H12E 0.0000 0.669(7) 0.2500 0.11(6) Uiso d S 1 . .
O O13 0.17175(14) 1.00644(15) 0.2652(4) 0.0191(7) Uani d D 1 . .
H H13A 0.163(3) 0.9738(15) 0.289(9) 0.07(3) Uiso d D 1 . .
H H13B 0.196(2) 0.998(3) 0.232(9) 0.06(3) Uiso d D 1 . .
O O14 0.21524(15) 0.65307(16) 0.6113(4) 0.0211(8) Uani d D 1 . .
H H14A 0.228(2) 0.6783(16) 0.674(4) 0.015(14) Uiso d D 1 . .
H H14B 0.209(3) 0.6261(17) 0.661(5) 0.04(2) Uiso d D 1 . .
O O15 -0.0058(3) 0.6310(3) -0.1978(8) 0.0212(15) Uani d PD 0.50 A -1
H H15 -0.007(7) 0.600(4) -0.245(16) 0.025 Uiso d PD 0.50 B -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
N1 Mn1 N2 . . 174.99(15) y
N1 Mn1 O3 . . 73.38(14) y
N2 Mn1 O3 . . 111.27(13) y
N1 Mn1 O5 . . 108.61(14) y
N2 Mn1 O5 . . 72.85(13) y
O3 Mn1 O5 . . 100.14(13) y
N1 Mn1 O7 . . 106.28(14) y
N2 Mn1 O7 . . 72.05(13) y
O3 Mn1 O7 . . 93.41(13) y
O5 Mn1 O7 . . 144.88(12) y
N1 Mn1 O1 . . 72.91(14) y
N2 Mn1 O1 . . 102.46(14) y
O3 Mn1 O1 . . 146.27(13) y
O5 Mn1 O1 . . 89.60(15) y
O7 Mn1 O1 . . 96.86(15) y
C1 O1 Mn1 . . 117.4(3) ?
C7 O3 Mn1 . . 118.4(3) ?
C8 O5 Mn1 . . 118.0(3) ?
C14 O7 Mn1 . . 118.6(3) ?
C6 N1 C2 . . 121.0(4) ?
C6 N1 Mn1 . . 119.0(3) ?
C2 N1 Mn1 . . 119.9(3) ?
C13 N2 C9 . . 120.5(4) ?
C13 N2 Mn1 . . 120.1(3) ?
C9 N2 Mn1 . . 119.2(3) ?
O2 C1 O1 . . 125.8(5) ?
O2 C1 C2 . . 118.7(5) ?
O1 C1 C2 . . 115.4(5) ?
N1 C2 C3 . . 121.6(5) ?
N1 C2 C1 . . 113.7(5) ?
C3 C2 C1 . . 124.7(5) ?
C2 C3 C4 . . 118.0(5) ?
C2 C3 H3 . . 121.0 ?
C4 C3 H3 . . 121.0 ?
C5 C4 C3 . . 119.8(5) ?
C5 C4 H4 . . 120.1 ?
C3 C4 H4 . . 120.1 ?
C6 C5 C4 . . 118.2(5) ?
C6 C5 H5 . . 120.9 ?
C4 C5 H5 . . 120.9 ?
N1 C6 C5 . . 121.3(4) ?
N1 C6 C7 . . 114.0(4) ?
C5 C6 C7 . . 124.7(4) ?
O4 C7 O3 . . 126.9(4) ?
O4 C7 C6 . . 118.2(4) ?
O3 C7 C6 . . 115.0(4) ?
O6 C8 O5 . . 125.3(5) ?
O6 C8 C9 . . 117.7(4) ?
O5 C8 C9 . . 117.0(4) ?
N2 C9 C10 . . 121.6(4) ?
N2 C9 C8 . . 112.9(4) ?
C10 C9 C8 . . 125.5(4) ?
C9 C10 C11 . . 118.0(5) ?
C9 C10 H10 . . 121.0 ?
C11 C10 H10 . . 121.0 ?
C12 C11 C10 . . 119.8(4) ?
C12 C11 H11 . . 120.1 ?
C10 C11 H11 . . 120.1 ?
C11 C12 C13 . . 118.5(4) ?
C11 C12 H12 . . 120.8 ?
C13 C12 H12 . . 120.8 ?
N2 C13 C12 . . 121.5(4) ?
N2 C13 C14 . . 113.2(4) ?
C12 C13 C14 . . 125.3(4) ?
O8 C14 O7 . . 126.4(4) ?
O8 C14 C13 . . 117.6(4) ?
O7 C14 C13 . . 116.0(4) ?
C17 N3 C15 . . 120.2(4) ?
C17 N3 H3A . . 119.9 ?
C15 N3 H3A . . 119.9 ?
C15 N4 C16 . . 116.2(4) ?
C17 N5 C16 . . 116.2(4) ?
C15 N6 H6A . . 120.0 ?
C15 N6 H6B . . 120.0 ?
H6A N6 H6B . . 120.0 ?
C16 N7 H7A . . 120.0 ?
C16 N7 H7B . . 120.0 ?
H7A N7 H7B . . 120.0 ?
C17 N8 H8A . . 120.0 ?
C17 N8 H8B . . 120.0 ?
H8A N8 H8B . . 120.0 ?
N6 C15 N4 . . 121.4(4) ?
N6 C15 N3 . . 118.0(4) ?
N4 C15 N3 . . 120.6(4) ?
N7 C16 N4 . . 117.7(4) ?
N7 C16 N5 . . 116.5(4) ?
N4 C16 N5 . . 125.8(4) ?
N5 C17 N8 . . 120.5(4) ?
N5 C17 N3 . . 120.9(4) ?
N8 C17 N3 . . 118.6(4) ?
C19 N9 C18 . . 116.5(4) ?
C19 N10 C19 . 2_554 119.6(6) ?
C19 N10 H10A . . 120.2 ?
C19 N10 H10A 2_554 . 120.2 ?
C18 N11 H11B . . 120.0 ?
C19 N12 H12A . . 120.0 ?
C19 N12 H12B . . 120.0 ?
H12A N12 H12B . . 120.0 ?
N11 C18 N9 . 2_554 117.4(3) ?
N11 C18 N9 . . 117.4(3) ?
N9 C18 N9 2_554 . 125.2(6) ?
N12 C19 N9 . . 120.8(4) ?
N12 C19 N10 . . 118.1(4) ?
N9 C19 N10 . . 121.1(4) ?
C23 O10 H10B . . 116(8) ?
C22 N13 C22 . 2_554 117.7(6) ?
C21 C20 C21 2_554 . 119.5(6) ?
C21 C20 H20 2_554 . 120.2 ?
C21 C20 H20 . . 120.2 ?
C20 C21 C22 . . 118.1(5) ?
C20 C21 H21 . . 120.9 ?
C22 C21 H21 . . 120.9 ?
N13 C22 C21 . . 123.3(5) ?
N13 C22 C23 . . 114.5(4) ?
C21 C22 C23 . . 122.2(4) ?
O9 C23 O10 . . 123.2(5) ?
O9 C23 C22 . . 122.9(4) ?
O10 C23 C22 . . 113.8(4) ?
H12C O12 H12D . . 104(3) ?
H12C O12 H12E . . 136(9) ?
H12D O12 H12E . . 114(6) ?
H13A O13 H13B . . 101(2) ?
H14A O14 H14B . . 102(2) ?
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 N1 . 2.149(4) y
Mn1 N2 . 2.172(4) y
Mn1 O3 . 2.213(3) y
Mn1 O5 . 2.231(3) y
Mn1 O7 . 2.238(4) y
Mn1 O1 . 2.245(4) y
O1 C1 . 1.276(7) ?
O2 C1 . 1.235(7) ?
O3 C7 . 1.269(6) ?
O4 C7 . 1.245(6) ?
O5 C8 . 1.259(6) ?
O6 C8 . 1.253(6) ?
O7 C14 . 1.266(6) ?
O8 C14 . 1.253(6) ?
N1 C6 . 1.325(6) ?
N1 C2 . 1.332(6) ?
N2 C13 . 1.329(6) ?
N2 C9 . 1.341(6) ?
C1 C2 . 1.527(7) ?
C2 C3 . 1.377(7) ?
C3 C4 . 1.393(8) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.391(7) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.384(7) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.529(6) ?
C8 C9 . 1.519(7) ?
C9 C10 . 1.393(7) ?
C10 C11 . 1.394(7) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.389(7) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.395(6) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.514(6) ?
N3 C17 . 1.365(6) ?
N3 C15 . 1.372(6) ?
N3 H3A . 0.8800 ?
N4 C15 . 1.333(6) ?
N4 C16 . 1.351(6) ?
N5 C17 . 1.325(6) ?
N5 C16 . 1.362(6) ?
N6 C15 . 1.313(6) ?
N6 H6A . 0.8800 ?
N6 H6B . 0.8800 ?
N7 C16 . 1.325(6) ?
N7 H7A . 0.8800 ?
N7 H7B . 0.8800 ?
N8 C17 . 1.330(6) ?
N8 H8A . 0.8800 ?
N8 H8B . 0.8800 ?
N9 C19 . 1.334(6) ?
N9 C18 . 1.350(5) ?
N10 C19 . 1.364(5) ?
N10 C19 2_554 1.364(5) ?
N10 H10A . 0.8722 ?
N11 C18 . 1.329(8) ?
N11 H11B . 0.9000 ?
N12 C19 . 1.319(6) ?
N12 H12A . 0.8800 ?
N12 H12B . 0.8800 ?
C18 N9 2_554 1.350(5) ?
O9 C23 . 1.204(6) ?
O10 C23 . 1.314(6) ?
O10 H10B . 0.841(10) ?
N13 C22 . 1.335(6) ?
N13 C22 2_554 1.335(6) ?
C20 C21 2_554 1.382(6) ?
C20 C21 . 1.382(6) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.403(6) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.513(6) ?
O11 H11C . 0.83(9) ?
O12 H12C . 0.837(10) ?
O12 H12D . 0.836(10) ?
O12 H12E . 1.23(2) ?
O13 H13A . 0.841(10) ?
O13 H13B . 0.841(10) ?
O14 H14A . 0.839(10) ?
O14 H14B . 0.838(10) ?
O15 H15 . 0.861(10) ?
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
N7 H7A O9 . 0.88 2.12 2.811(5) 135
N7 H7B N9 . 0.88 2.11 2.988(6) 172
N8 H8B O14 . 0.88 1.95 2.830(6) 174
N10 H10A O15 . 0.87 1.82 2.665(9) 161
N11 H11B O9 . 0.90 2.04 2.925(5) 167
N12 H12A N5 . 0.88 2.09 2.964(6) 172
O10 H10B O13 . 0.84(8) 1.82(8) 2.645(5) 167(11)
O13 H13A N4 . 0.83(6) 2.08(2) 2.910(5) 167(7)
O15 H15 O11 . 0.861(10) 1.98(8) 2.767(9) 151(15)
N3 H3A O6 8_566 0.88 1.89 2.757(5) 168
N6 H6A O4 3 0.88 2.05 2.856(5) 152
N6 H6B O5 8_566 0.88 2.06 2.924(5) 168
N10 H10A O15 2_554 0.87 1.82 2.665(9) 161
N12 H12B O1 2 0.88 2.07 2.838(6) 146
O11 H11C O2 5_565 0.83(9) 2.07(9) 2.875(6) 165(10)
O12 H12C O8 1_554 0.83(6) 1.75(7) 2.560(6) 162(7)
O12 H12D O2 2 0.85(5) 1.91(7) 2.671(6) 151(7)
O12 H12E O12 2 1.24(2) 1.24(2) 2.445(10) 163(15)
O13 H13B O4 8_565 0.84(5) 1.99(6) 2.794(5) 163(7)
O14 H14A O6 8_566 0.84(4) 1.87(2) 2.646(5) 153(5)
O14 H14B O3 2_556 0.84(5) 2.06(3) 2.841(5) 154(5)
C12 H12 O10 5_576 0.95 2.45 3.236(6) 139.7
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_4
_geom_torsion
N1 Mn1 O1 C1 . . -7.6(5)
N2 Mn1 O1 C1 . . 170.4(5)
O3 Mn1 O1 C1 . . -9.4(6)
O5 Mn1 O1 C1 . . -117.3(5)
O7 Mn1 O1 C1 . . 97.3(5)
N1 Mn1 O3 C7 . . -3.2(3)
N2 Mn1 O3 C7 . . 178.8(3)
O5 Mn1 O3 C7 . . 103.4(3)
O7 Mn1 O3 C7 . . -109.1(3)
O1 Mn1 O3 C7 . . -1.4(5)
N1 Mn1 O5 C8 . . -172.8(3)
N2 Mn1 O5 C8 . . 2.2(3)
O3 Mn1 O5 C8 . . 111.5(3)
O7 Mn1 O5 C8 . . 0.4(5)
O1 Mn1 O5 C8 . . -101.0(4)
N1 Mn1 O7 C14 . . 176.6(3)
N2 Mn1 O7 C14 . . 1.5(3)
O3 Mn1 O7 C14 . . -109.7(3)
O5 Mn1 O7 C14 . . 3.3(5)
O1 Mn1 O7 C14 . . 102.5(3)
N2 Mn1 N1 C6 . . 158.3(16)
O3 Mn1 N1 C6 . . -0.2(4)
O5 Mn1 N1 C6 . . -95.6(4)
O7 Mn1 N1 C6 . . 88.5(4)
O1 Mn1 N1 C6 . . -179.2(4)
N2 Mn1 N1 C2 . . -18(2)
O3 Mn1 N1 C2 . . -176.5(5)
O5 Mn1 N1 C2 . . 88.1(4)
O7 Mn1 N1 C2 . . -87.8(4)
O1 Mn1 N1 C2 . . 4.5(4)
N1 Mn1 N2 C13 . . -70.9(19)
O3 Mn1 N2 C13 . . 87.0(3)
O5 Mn1 N2 C13 . . -178.5(4)
O7 Mn1 N2 C13 . . 0.4(3)
O1 Mn1 N2 C13 . . -92.9(4)
N1 Mn1 N2 C9 . . 104.6(18)
O3 Mn1 N2 C9 . . -97.5(3)
O5 Mn1 N2 C9 . . -3.0(3)
O7 Mn1 N2 C9 . . 175.9(4)
O1 Mn1 N2 C9 . . 82.6(4)
Mn1 O1 C1 O2 . . -168.0(6)
Mn1 O1 C1 C2 . . 9.3(8)
C6 N1 C2 C3 . . 0.9(9)
Mn1 N1 C2 C3 . . 177.1(5)
C6 N1 C2 C1 . . -177.7(5)
Mn1 N1 C2 C1 . . -1.5(7)
O2 C1 C2 N1 . . 172.1(6)
O1 C1 C2 N1 . . -5.3(9)
O2 C1 C2 C3 . . -6.4(11)
O1 C1 C2 C3 . . 176.1(7)
N1 C2 C3 C4 . . -1.3(10)
C1 C2 C3 C4 . . 177.2(6)
C2 C3 C4 C5 . . 0.8(10)
C3 C4 C5 C6 . . 0.2(9)
C2 N1 C6 C5 . . 0.1(8)
Mn1 N1 C6 C5 . . -176.1(4)
C2 N1 C6 C7 . . 179.2(5)
Mn1 N1 C6 C7 . . 2.9(5)
C4 C5 C6 N1 . . -0.7(8)
C4 C5 C6 C7 . . -179.6(5)
Mn1 O3 C7 O4 . . -175.2(4)
Mn1 O3 C7 C6 . . 5.5(5)
N1 C6 C7 O4 . . 175.1(4)
C5 C6 C7 O4 . . -5.9(7)
N1 C6 C7 O3 . . -5.5(6)
C5 C6 C7 O3 . . 173.5(5)
Mn1 O5 C8 O6 . . 178.8(4)
Mn1 O5 C8 C9 . . -1.2(5)
C13 N2 C9 C10 . . -0.5(7)
Mn1 N2 C9 C10 . . -176.0(4)
C13 N2 C9 C8 . . 178.9(4)
Mn1 N2 C9 C8 . . 3.4(5)
O6 C8 C9 N2 . . 178.7(4)
O5 C8 C9 N2 . . -1.4(6)
O6 C8 C9 C10 . . -2.0(7)
O5 C8 C9 C10 . . 178.0(5)
N2 C9 C10 C11 . . -0.2(7)
C8 C9 C10 C11 . . -179.5(4)
C9 C10 C11 C12 . . 0.4(7)
C10 C11 C12 C13 . . 0.1(7)
C9 N2 C13 C12 . . 1.0(7)
Mn1 N2 C13 C12 . . 176.5(3)
C9 N2 C13 C14 . . -177.4(4)
Mn1 N2 C13 C14 . . -1.9(5)
C11 C12 C13 N2 . . -0.8(7)
C11 C12 C13 C14 . . 177.4(4)
Mn1 O7 C14 O8 . . 178.8(4)
Mn1 O7 C14 C13 . . -3.0(5)
N2 C13 C14 O8 . . -178.5(4)
C12 C13 C14 O8 . . 3.2(7)
N2 C13 C14 O7 . . 3.2(6)
C12 C13 C14 O7 . . -175.1(4)
C16 N4 C15 N6 . . -179.2(4)
C16 N4 C15 N3 . . -0.6(6)
C17 N3 C15 N6 . . -179.6(4)
C17 N3 C15 N4 . . 1.7(7)
C15 N4 C16 N7 . . 179.7(4)
C15 N4 C16 N5 . . 0.0(7)
C17 N5 C16 N7 . . 179.8(4)
C17 N5 C16 N4 . . -0.5(7)
C16 N5 C17 N8 . . -178.4(4)
C16 N5 C17 N3 . . 1.6(6)
C15 N3 C17 N5 . . -2.3(7)
C15 N3 C17 N8 . . 177.7(4)
C19 N9 C18 N11 . . 179.6(3)
C19 N9 C18 N9 . 2_554 -0.4(3)
C18 N9 C19 N12 . . 179.3(4)
C18 N9 C19 N10 . . 0.9(6)
C19 N10 C19 N12 2_554 . -178.9(5)
C19 N10 C19 N9 2_554 . -0.5(3)
C21 C20 C21 C22 2_554 . 0.6(3)
C22 N13 C22 C21 2_554 . 0.7(3)
C22 N13 C22 C23 2_554 . -177.2(5)
C20 C21 C22 N13 . . -1.4(7)
C20 C21 C22 C23 . . 176.4(4)
N13 C22 C23 O9 . . -4.3(7)
C21 C22 C23 O9 . . 177.7(5)
N13 C22 C23 O10 . . 174.6(4)
C21 C22 C23 O10 . . -3.4(7)
