#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:20:21 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179625 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/89/4508928.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4508928
loop_
_publ_author_name
'Wen, Li-Li'
'Lu, Zhen-Da'
'Ren, Xiao-Ming'
'Duan, Chun-Ying'
'Meng, Qing-Jin'
'Gao, Song'
_publ_section_title
;
 Metal-Organic Coordination Polymers Containing Pyridine-2,3-dicarboxylic
 AcidN-Oxide (2,3-PDCO)
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              227
_journal_paper_doi               10.1021/cg800329k
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety
'C28 H22 Mn5 N4 O26, 1.75(H4 O2), 0.25(H4 O2), 0.25(H4 O2)'
_chemical_formula_sum            'C28 H28 Mn5 N4 O29'
_chemical_formula_weight         1159.24
_chemical_name_systematic
; 
 ? 
;
_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                98.141(4)
_cell_angle_beta                 108.842(4)
_cell_angle_gamma                91.333(4)
_cell_formula_units_Z            2
_cell_length_a                   11.140(2)
_cell_length_b                   11.249(2)
_cell_length_c                   16.815(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.84
_cell_measurement_theta_min      2.63
_cell_volume                     1968.8(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18500
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    1.672
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1162
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     605
_refine_ls_number_reflns         7745
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0517
_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)+(0.05P)²+1.66P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                6088
_reflns_number_total             7745
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800329ksup2.cif
_cod_data_source_block           51119am
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1968.7(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4508928
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
C1 C 0.1403(4) 0.0646(4) -0.1724(2) 0.0313(8) Uani 1 1 d .
H1A H 0.1255 0.0013 -0.1458 0.038 Uiso 1 1 calc R
C2 C 0.1125(4) 0.0494(4) -0.2574(3) 0.0374(9) Uani 1 1 d .
H2A H 0.0760 -0.0242 -0.2902 0.045 Uiso 1 1 calc R
C3 C 0.1384(4) 0.1440(3) -0.2965(2) 0.0345(9) Uani 1 1 d .
H3A H 0.1256 0.1321 -0.3546 0.041 Uiso 1 1 calc R
C4 C 0.1831(4) 0.2548(4) -0.2479(3) 0.0349(9) Uani 1 1 d .
C5 C 0.2199(4) 0.3553(4) -0.2880(3) 0.0351(9) Uani 1 1 d .
C6 C 0.2087(4) 0.2715(3) -0.1613(2) 0.0312(8) Uani 1 1 d .
C7 C 0.2534(3) 0.3861(3) -0.0968(2) 0.0266(7) Uani 1 1 d .
C8 C 0.5389(4) -0.0404(3) 0.1729(3) 0.0309(8) Uani 1 1 d .
C9 C 0.5407(4) 0.0531(3) 0.1180(2) 0.0301(8) Uani 1 1 d .
C10 C 0.6005(4) 0.1101(4) 0.3054(2) 0.0326(9) Uani 1 1 d .
C11 C 0.5594(4) -0.0150(4) 0.2589(3) 0.0354(9) Uani 1 1 d .
C12 C 0.5469(4) -0.1105(4) 0.3026(3) 0.0367(9) Uani 1 1 d .
H12A H 0.5629 -0.0955 0.3611 0.044 Uiso 1 1 calc R
C13 C 0.5112(4) -0.2255(3) 0.2590(2) 0.0327(8) Uani 1 1 d .
H13A H 0.5005 -0.2882 0.2872 0.039 Uiso 1 1 calc R
C14 C 0.4912(4) -0.2469(4) 0.1715(3) 0.0330(8) Uani 1 1 d .
H14A H 0.4683 -0.3243 0.1410 0.040 Uiso 1 1 calc R
C15 C 0.5322(4) 0.5237(3) 0.6188(2) 0.0255(7) Uani 1 1 d .
C16 C 0.6673(3) 0.5113(3) 0.6739(2) 0.0292(8) Uani 1 1 d .
C17 C 0.6202(4) 0.5840(3) 0.8073(2) 0.0313(8) Uani 1 1 d .
C18 C 0.7102(4) 0.5354(4) 0.7628(2) 0.0305(8) Uani 1 1 d .
C19 C 0.8375(4) 0.5198(3) 0.8063(3) 0.0330(9) Uani 1 1 d .
H19A H 0.8676 0.5335 0.8654 0.040 Uiso 1 1 calc R
C20 C 0.9181(4) 0.4846(4) 0.7624(2) 0.0317(8) Uani 1 1 d .
H20A H 1.0024 0.4735 0.7918 0.038 Uiso 1 1 calc R
C21 C 0.8746(4) 0.4654(4) 0.6743(3) 0.0363(9) Uani 1 1 d .
H21B H 0.9285 0.4409 0.6439 0.044 Uiso 1 1 calc R
C22 C 1.3128(4) 0.1752(3) 0.3441(3) 0.0364(9) Uani 1 1 d .
H22B H 1.3964 0.1604 0.3725 0.044 Uiso 1 1 calc R
C23 C 1.2646(4) 0.1536(4) 0.2576(2) 0.0349(9) Uani 1 1 d .
H23B H 1.3083 0.1155 0.2238 0.042 Uiso 1 1 calc R
C24 C 1.1476(4) 0.1925(4) 0.2254(3) 0.0402(10) Uani 1 1 d .
H24B H 1.1236 0.2006 0.1682 0.048 Uiso 1 1 calc R
C25 C 1.0622(4) 0.2208(3) 0.2623(2) 0.0281(8) Uani 1 1 d .
C26 C 0.9288(4) 0.2510(3) 0.2182(2) 0.0308(8) Uani 1 1 d .
C27 C 1.1117(4) 0.2393(3) 0.3509(2) 0.0299(8) Uani 1 1 d .
C28 C 1.0414(4) 0.2735(4) 0.4121(2) 0.0301(8) Uani 1 1 d .
Mn1 Mn 0.41794(6) 0.27062(5) 0.03755(4) 0.03100(14) Uani 1 1 d .
Mn2 Mn 0.67274(6) 0.30154(5) 0.45803(4) 0.03271(15) Uani 1 1 d .
Mn3 Mn 0.74618(6) 0.58399(5) 0.45650(4) 0.03140(14) Uani 1 1 d .
Mn4 Mn 0.68038(6) 0.36585(5) 0.25045(4) 0.03089(14) Uani 1 1 d .
Mn5 Mn 0.70774(6) 0.21004(5) 0.04844(4) 0.03190(14) Uani 1 1 d .
N1 N 0.1906(3) 0.1745(3) -0.12568(19) 0.0313(7) Uani 1 1 d .
N2 N 0.5054(3) -0.1549(3) 0.1324(2) 0.0322(7) Uani 1 1 d .
N3 N 0.7511(3) 0.4831(3) 0.6334(2) 0.0311(7) Uani 1 1 d .
N4 N 1.2349(3) 0.2197(3) 0.3886(2) 0.0394(8) Uani 1 1 d .
O1 O 0.2217(3) 0.1870(2) -0.04107(17) 0.0340(6) Uani 1 1 d .
O2 O 0.3698(3) 0.4008(2) -0.05513(17) 0.0349(6) Uani 1 1 d .
O3 O 0.1694(3) 0.4525(2) -0.08979(18) 0.0365(6) Uani 1 1 d .
O4 O 0.2520(3) 0.4549(2) -0.24240(17) 0.0365(6) Uani 1 1 d .
O5 O 0.2120(3) 0.3272(3) -0.36426(17) 0.0376(7) Uani 1 1 d .
O6 O 0.4817(3) -0.1757(2) 0.04890(18) 0.0346(6) Uani 1 1 d .
O7 O 0.6381(2) 0.0693(2) 0.10080(16) 0.0280(5) Uani 1 1 d .
O8 O 0.4409(2) 0.1068(2) 0.09264(16) 0.0319(6) Uani 1 1 d .
O9 O 0.6185(3) 0.1875(3) 0.26402(18) 0.0385(7) Uani 1 1 d .
O10 O 0.6135(3) 0.1297(3) 0.38237(18) 0.0414(7) Uani 1 1 d .
O11 O 0.7094(3) 0.4704(2) 0.54754(16) 0.0337(6) Uani 1 1 d .
O12 O 0.4612(2) 0.4277(2) 0.59629(16) 0.0285(5) Uani 1 1 d .
O13 O 0.5054(3) 0.6263(2) 0.60114(16) 0.0339(6) Uani 1 1 d .
O14 O 0.5046(3) 0.5697(3) 0.76473(17) 0.0372(7) Uani 1 1 d .
O15 O 0.6718(3) 0.6375(3) 0.88243(18) 0.0412(7) Uani 1 1 d .
O16 O 1.2825(2) 0.2381(2) 0.47427(16) 0.0311(6) Uani 1 1 d .
O17 O 0.8876(3) 0.2159(3) 0.13965(17) 0.0392(7) Uani 1 1 d .
O18 O 0.8716(3) 0.3082(3) 0.26226(17) 0.0363(6) Uani 1 1 d .
O19 O 0.9742(2) 0.1870(2) 0.41960(18) 0.0317(6) Uani 1 1 d .
O20 O 1.0592(3) 0.3786(3) 0.45142(17) 0.0361(6) Uani 1 1 d .
O21 O 0.8511(2) 0.2331(3) 0.53052(16) 0.0341(6) Uani 1 1 d .
H21A H 0.9079 0.2467 0.5085 0.041 Uiso 1 1 d R
H21C H 0.8399 0.1578 0.5291 0.041 Uiso 1 1 d R
O22 O 0.5848(3) 0.2347(2) 0.54709(18) 0.0344(6) Uani 1 1 d .
H22A H 0.5073 0.2507 0.5332 0.041 Uiso 1 1 d R
H22C H 0.6244 0.2696 0.5975 0.041 Uiso 1 1 d R
O23 O 0.7559(3) 0.4082(2) 0.39155(16) 0.0314(6) Uani 1 1 d .
H23A H 0.8341 0.3946 0.4061 0.038 Uiso 1 1 d R
O24 O 0.6114(2) 0.3349(2) 0.10770(15) 0.0282(5) Uani 1 1 d .
H24A H 0.6230 0.4022 0.0928 0.034 Uiso 1 1 d R
O25 O 0.7686(3) 0.3415(2) -0.01727(16) 0.0318(6) Uani 1 1 d .
H25C H 0.8325 0.3110 -0.0271 0.038 Uiso 1 1 d R
H25A H 0.7993 0.4097 0.0123 0.038 Uiso 1 1 d R
O26 O 0.7614(3) 0.0680(2) -0.03708(17) 0.0347(6) Uani 1 1 d .
H26A H 0.7205 0.0033 -0.0370 0.042 Uiso 1 1 d R
H26B H 0.8393 0.0592 -0.0117 0.042 Uiso 1 1 d R
O27 O 0.8440(3) 0.9894(2) 0.52745(19) 0.0354(6) Uani 1 1 d .
H27D H 0.8477 0.9851 0.5799 0.043 Uiso 1 1 d R
H27C H 0.8929 0.9371 0.5152 0.043 Uiso 1 1 d R
O28 O 0.7694(5) 0.1400(5) 0.6732(3) 0.0335(12) Uani 0.50 1 d P
H28A H 0.7369 0.1150 0.7077 0.040 Uiso 0.50 1 d PR
H28C H 0.8281 0.1948 0.7001 0.040 Uiso 0.50 1 d PR
O29 O 0.9826(5) 0.0149(5) -0.0361(3) 0.0312(11) Uiso 0.50 1 d P
H29A H 0.9723 -0.0458 -0.0759 0.037 Uiso 0.50 1 d PR
H29B H 1.0214 0.0739 -0.0463 0.037 Uiso 0.50 1 d PR
O30 O 0.5000 0.0000 0.5000 0.0444(10) Uani 1 2 d S
H30D H 0.5249 0.0494 0.4737 0.053 Uiso 0.50 1 d PR
H30C H 0.4222 -0.0228 0.4737 0.053 Uiso 0.50 1 d PR
O31 O 0.0087(6) 0.3231(5) 0.9661(4) 0.0397(14) Uani 0.50 1 d P
H31A H 0.0391 0.3688 0.9400 0.048 Uiso 0.50 1 d PR
H31B H 0.0651 0.3159 1.0129 0.048 Uiso 0.50 1 d PR
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
C2 C1 N1 118.9(3) . .
C2 C1 H1A 120.5 . .
N1 C1 H1A 120.5 . .
C1 C2 C3 120.2(4) . .
C1 C2 H2A 119.9 . .
C3 C2 H2A 119.9 . .
C4 C3 C2 119.0(4) . .
C4 C3 H3A 120.5 . .
C2 C3 H3A 120.5 . .
C6 C4 C3 120.9(4) . .
C6 C4 C5 119.1(4) . .
C3 C4 C5 119.6(4) . .
O4 C5 O5 128.1(3) . .
O4 C5 C4 116.6(3) . .
O5 C5 C4 115.2(3) . .
N1 C6 C4 117.6(3) . .
N1 C6 C7 113.0(3) . .
C4 C6 C7 129.3(3) . .
O3 C7 O2 127.4(3) . .
O3 C7 C6 115.7(3) . .
O2 C7 C6 116.8(3) . .
N2 C8 C11 119.5(3) . .
N2 C8 C9 116.2(3) . .
C11 C8 C9 124.1(4) . .
O7 C9 O8 125.8(3) . .
O7 C9 C8 117.4(3) . .
O8 C9 C8 116.8(3) . .
O9 C10 O10 124.5(3) . .
O9 C10 C11 117.4(3) . .
O10 C10 C11 118.1(4) . .
C8 C11 C12 118.6(4) . .
C8 C11 C10 120.3(4) . .
C12 C11 C10 121.0(4) . .
C13 C12 C11 120.2(4) . .
C13 C12 H12A 119.9 . .
C11 C12 H12A 119.9 . .
C12 C13 C14 119.1(4) . .
C12 C13 H13A 120.5 . .
C14 C13 H13A 120.5 . .
N2 C14 C13 119.2(3) . .
N2 C14 H14A 120.4 . .
C13 C14 H14A 120.4 . .
O13 C15 O12 128.5(3) . .
O13 C15 C16 116.7(3) . .
O12 C15 C16 114.8(3) . .
N3 C16 C18 119.1(3) . .
N3 C16 C15 116.8(3) . .
C18 C16 C15 124.0(3) . .
O14 C17 O15 128.2(3) . .
O14 C17 C18 116.4(3) . .
O15 C17 C18 115.4(3) . .
C19 C18 C16 118.3(3) . .
C19 C18 C17 122.8(3) . .
C16 C18 C17 118.8(3) . .
C20 C19 C18 120.5(4) . .
C20 C19 H19A 119.8 . .
C18 C19 H19A 119.8 . .
C19 C20 C21 120.2(4) . .
C19 C20 H20A 119.9 . .
C21 C20 H20A 119.9 . .
N3 C21 C20 118.4(4) . .
N3 C21 H21B 120.8 . .
C20 C21 H21B 120.8 . .
C23 C22 N4 118.4(3) . .
C23 C22 H22B 120.8 . .
N4 C22 H22B 120.8 . .
C24 C23 C22 113.9(4) . .
C24 C23 H23B 123.1 . .
C22 C23 H23B 123.1 . .
C25 C24 C23 130.1(4) . .
C25 C24 H24B 114.9 . .
C23 C24 H24B 114.9 . .
C24 C25 C27 113.4(4) . .
C24 C25 C26 125.8(4) . .
C27 C25 C26 120.2(3) . .
O18 C26 O17 127.0(3) . .
O18 C26 C25 117.9(3) . .
O17 C26 C25 115.0(3) . .
N4 C27 C25 118.8(3) . .
N4 C27 C28 113.9(3) . .
C25 C27 C28 127.2(3) . .
O20 C28 O19 128.1(3) . .
O20 C28 C27 118.5(3) . .
O19 C28 C27 113.3(3) . .
O15 Mn1 O24 99.24(11) 2_666 .
O15 Mn1 O8 97.08(12) 2_666 .
O24 Mn1 O8 91.59(10) . .
O15 Mn1 O2 93.93(12) 2_666 .
O24 Mn1 O2 99.54(10) . .
O8 Mn1 O2 162.89(10) . .
O15 Mn1 O1 85.60(11) 2_666 .
O24 Mn1 O1 174.54(10) . .
O8 Mn1 O1 85.28(10) . .
O2 Mn1 O1 82.55(10) . .
O15 Mn1 O6 178.47(12) 2_666 2_655
O24 Mn1 O6 79.71(10) . 2_655
O8 Mn1 O6 84.07(10) . 2_655
O2 Mn1 O6 85.18(10) . 2_655
O1 Mn1 O6 95.51(10) . 2_655
O10 Mn2 O23 107.99(11) . .
O10 Mn2 O13 92.81(11) . 2_666
O23 Mn2 O13 87.95(11) . 2_666
O10 Mn2 O11 169.56(12) . .
O23 Mn2 O11 81.84(10) . .
O13 Mn2 O11 83.85(10) 2_666 .
O10 Mn2 O21 90.32(12) . .
O23 Mn2 O21 95.65(11) . .
O13 Mn2 O21 174.26(10) 2_666 .
O11 Mn2 O21 92.23(10) . .
O10 Mn2 O22 86.01(11) . .
O23 Mn2 O22 165.53(10) . .
O13 Mn2 O22 87.68(10) 2_666 .
O11 Mn2 O22 83.98(11) . .
O21 Mn2 O22 87.75(10) . .
O5 Mn3 O23 93.46(11) 2_665 .
O5 Mn3 O12 98.71(11) 2_665 2_666
O23 Mn3 O12 92.20(10) . 2_666
O5 Mn3 O20 93.67(11) 2_665 2_766
O23 Mn3 O20 101.98(10) . 2_766
O12 Mn3 O20 160.58(10) 2_666 2_766
O5 Mn3 O16 90.35(11) 2_665 2_766
O23 Mn3 O16 174.29(11) . 2_766
O12 Mn3 O16 83.01(10) 2_666 2_766
O20 Mn3 O16 82.00(10) 2_766 2_766
O5 Mn3 O11 173.37(11) 2_665 .
O23 Mn3 O11 80.11(10) . .
O12 Mn3 O11 83.25(10) 2_666 .
O20 Mn3 O11 86.16(10) 2_766 .
O16 Mn3 O11 96.19(10) 2_766 .
O14 Mn4 O9 92.19(12) 2_666 .
O14 Mn4 O4 88.92(12) 2_666 2_665
O9 Mn4 O4 177.55(11) . 2_665
O14 Mn4 O18 176.76(12) 2_666 .
O9 Mn4 O18 90.81(12) . .
O4 Mn4 O18 88.13(12) 2_665 .
O14 Mn4 O23 96.77(10) 2_666 .
O9 Mn4 O23 87.88(11) . .
O4 Mn4 O23 89.82(10) 2_665 .
O18 Mn4 O23 84.58(10) . .
O14 Mn4 O24 83.90(10) 2_666 .
O9 Mn4 O24 96.01(10) . .
O4 Mn4 O24 86.29(10) 2_665 .
O18 Mn4 O24 94.56(10) . .
O23 Mn4 O24 176.04(10) . .
O17 Mn5 O24 103.36(11) . .
O17 Mn5 O7 91.06(11) . .
O24 Mn5 O7 89.07(10) . .
O17 Mn5 O25 93.02(11) . .
O24 Mn5 O25 94.05(10) . .
O7 Mn5 O25 174.16(10) . .
O17 Mn5 O6 171.80(11) . 2_655
O24 Mn5 O6 82.07(10) . 2_655
O7 Mn5 O6 82.82(10) . 2_655
O25 Mn5 O6 92.71(10) . 2_655
O17 Mn5 O26 90.55(11) . .
O24 Mn5 O26 165.88(10) . .
O7 Mn5 O26 88.31(10) . .
O25 Mn5 O26 87.46(10) . .
O6 Mn5 O26 83.84(10) 2_655 .
O1 N1 C6 118.7(3) . .
O1 N1 C1 118.2(3) . .
C6 N1 C1 123.1(2) . .
O6 N2 C14 118.5(3) . .
O6 N2 C8 118.0(3) . .
C14 N2 C8 123.4(2) . .
C16 N3 O11 117.9(3) . .
C16 N3 C21 123.3(2) . .
O11 N3 C21 118.8(3) . .
O16 N4 C27 118.6(3) . .
O16 N4 C22 118.0(3) . .
C27 N4 C22 123.4(3) . .
N1 O1 Mn1 117.4(2) . .
C7 O2 Mn1 109.22(17) . .
C5 O4 Mn4 138.7(2) . 2_665
C5 O5 Mn3 135.70(18) . 2_665
N2 O6 Mn5 125.8(2) . 2_655
N2 O6 Mn1 134.6(2) . 2_655
Mn5 O6 Mn1 93.87(11) 2_655 2_655
C9 O7 Mn5 133.12(18) . .
C9 O8 Mn1 127.87(18) . .
C10 O9 Mn4 153.8(2) . .
C10 O10 Mn2 122.9(2) . .
N3 O11 Mn2 126.9(2) . .
N3 O11 Mn3 132.1(2) . .
Mn2 O11 Mn3 94.67(10) . .
C15 O12 Mn3 125.36(16) . 2_666
C15 O13 Mn2 131.86(19) . 2_666
C17 O14 Mn4 145.76(19) . 2_666
C17 O15 Mn1 127.35(19) . 2_666
N4 O16 Mn3 117.6(2) . 2_766
C26 O17 Mn5 132.8(2) . .
C26 O18 Mn4 139.58(19) . .
C28 O20 Mn3 111.93(17) . 2_766
Mn2 O21 H21A 109.3 . .
Mn2 O21 H21C 109.5 . .
H21A O21 H21C 109.5 . .
Mn2 O22 H22A 109.4 . .
Mn2 O22 H22C 109.0 . .
H22A O22 H22C 109.5 . .
Mn2 O23 Mn3 99.76(11) . .
Mn2 O23 Mn4 115.92(12) . .
Mn3 O23 Mn4 121.01(12) . .
Mn2 O23 H23A 106.2 . .
Mn3 O23 H23A 106.3 . .
Mn4 O23 H23A 106.5 . .
Mn5 O24 Mn1 100.09(10) . .
Mn5 O24 Mn4 116.22(11) . .
Mn1 O24 Mn4 120.47(12) . .
Mn5 O24 H24A 106.3 . .
Mn1 O24 H24A 106.4 . .
Mn4 O24 H24A 106.3 . .
Mn5 O25 H25C 102.8 . .
Mn5 O25 H25A 116.3 . .
H25C O25 H25A 103.3 . .
Mn5 O26 H26A 106.1 . .
Mn5 O26 H26B 105.2 . .
H26A O26 H26B 106.4 . .
H27D O27 H27C 106.1 . .
H28A O28 H28C 109.5 . .
O29 O29 H29A 112.3 2_755 .
O29 O29 H29B 120.3 2_755 .
H29A O29 H29B 109.6 . .
H30D O30 H30C 109.5 . .
H31A O31 H31B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.346(6) .
C1 N1 1.367(4) .
C1 H1A 0.9300 .
C2 C3 1.398(6) .
C2 H2A 0.9300 .
C3 C4 1.375(5) .
C3 H3A 0.9300 .
C4 C6 1.374(6) .
C4 C5 1.508(6) .
C5 O4 1.238(4) .
C5 O5 1.250(4) .
C6 N1 1.358(4) .
C6 C7 1.520(5) .
C7 O3 1.235(3) .
C7 O2 1.253(4) .
C8 N2 1.351(4) .
C8 C11 1.375(6) .
C8 C9 1.499(5) .
C9 O7 1.226(4) .
C9 O8 1.257(4) .
C10 O9 1.239(4) .
C10 O10 1.241(4) .
C10 C11 1.493(6) .
C11 C12 1.413(6) .
C12 C13 1.374(6) .
C12 H12A 0.9300 .
C13 C14 1.399(5) .
C13 H13A 0.9300 .
C14 N2 1.335(4) .
C14 H14A 0.9300 .
C15 O13 1.252(4) .
C15 O12 1.260(4) .
C15 C16 1.512(5) .
C16 N3 1.341(4) .
C16 C18 1.399(5) .
C17 O14 1.248(4) .
C17 O15 1.261(4) .
C17 C18 1.503(5) .
C18 C19 1.398(5) .
C19 C20 1.367(6) .
C19 H19A 0.9300 .
C20 C21 1.383(6) .
C20 H20A 0.9300 .
C21 N3 1.359(4) .
C21 H21B 0.9300 .
C22 C23 1.361(6) .
C22 N4 1.377(4) .
C22 H22B 0.9300 .
C23 C24 1.350(6) .
C23 H23B 0.9300 .
C24 C25 1.315(5) .
C24 H24B 0.9300 .
C25 C27 1.394(5) .
C25 C26 1.502(5) .
C26 O18 1.249(4) .
C26 O17 1.250(4) .
C27 N4 1.351(4) .
C27 C28 1.498(5) .
C28 O20 1.247(4) .
C28 O19 1.259(4) .
Mn1 O15 2.098(3) 2_666
Mn1 O24 2.146(3) .
Mn1 O8 2.161(3) .
Mn1 O2 2.237(3) .
Mn1 O1 2.258(3) .
Mn1 O6 2.274(3) 2_655
Mn2 O10 2.119(3) .
Mn2 O23 2.131(3) .
Mn2 O13 2.148(3) 2_666
Mn2 O11 2.190(3) .
Mn2 O21 2.191(3) .
Mn2 O22 2.236(3) .
Mn3 O5 2.122(3) 2_665
Mn3 O23 2.143(3) .
Mn3 O12 2.185(3) 2_666
Mn3 O20 2.209(3) 2_766
Mn3 O16 2.252(3) 2_766
Mn3 O11 2.254(3) .
Mn4 O14 2.149(3) 2_666
Mn4 O9 2.172(3) .
Mn4 O4 2.173(3) 2_665
Mn4 O18 2.196(3) .
Mn4 O23 2.222(3) .
Mn4 O24 2.243(3) .
Mn5 O17 2.086(3) .
Mn5 O24 2.117(3) .
Mn5 O7 2.159(3) .
Mn5 O25 2.183(3) .
Mn5 O6 2.198(3) 2_655
Mn5 O26 2.220(3) .
N1 O1 1.337(4) .
N2 O6 1.326(4) .
N3 O11 1.351(4) .
N4 O16 1.348(4) .
O4 Mn4 2.173(3) 2_665
O5 Mn3 2.122(3) 2_665
O6 Mn5 2.198(3) 2_655
O6 Mn1 2.274(3) 2_655
O12 Mn3 2.185(3) 2_666
O13 Mn2 2.148(3) 2_666
O14 Mn4 2.149(3) 2_666
O15 Mn1 2.098(3) 2_666
O16 Mn3 2.252(3) 2_766
O20 Mn3 2.209(3) 2_766
O21 H21A 0.8500 .
O21 H21C 0.8500 .
O22 H22A 0.8500 .
O22 H22C 0.8501 .
O23 H23A 0.8500 .
O24 H24A 0.8500 .
O25 H25C 0.8500 .
O25 H25A 0.8501 .
O26 H26A 0.8500 .
O26 H26B 0.8500 .
O27 H27D 0.8773 .
O27 H27C 0.8591 .
O28 H28A 0.8499 .
O28 H28C 0.8500 .
O29 O29 1.247(10) 2_755
O29 H29A 0.8625 .
O29 H29B 0.8500 .
O30 H30D 0.8500 .
O30 H30C 0.8500 .
O31 H31A 0.8500 .
O31 H31B 0.8499 .
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
O21 H21A O19 0.85 1.92 2.653(4) 143.7 .
O22 H22A O12 0.85 2.27 2.767(4) 117.6 .
O22 H22C O28 0.85 2.38 2.790(6) 110.2 .
O23 H23A O20 0.85 2.39 3.240(4) 174.1 .
O26 H26B O29 0.85 1.83 2.544(6) 140.0 .
O30 H30D O22 0.85 2.23 2.702(3) 114.8 .
O30 H30D O10 0.85 2.34 3.160(3) 161.9 .
O21 H21C O27 0.85 1.89 2.733(4) 170.4 1_545
O22 H22A O16 0.85 2.37 3.194(4) 163.6 1_455
O24 H24A O2 0.85 2.40 3.240(4) 172.3 2_665
O25 H25A O3 0.85 1.83 2.651(4) 163.4 2_665
O25 H25C O31 0.85 2.01 2.787(6) 152.4 1_654
O26 H26A O8 0.85 2.03 2.781(4) 146.7 2_655
O26 H26B O29 0.85 2.12 2.950(6) 163.6 2_755
O27 H27D O28 0.88 2.54 3.126(6) 125.1 1_565
O27 H27C O19 0.86 2.20 2.891(4) 137.8 2_766
O29 H29B O1 0.85 2.51 3.286(6) 151.6 1_655
O31 H31A O3 0.85 1.95 2.749(7) 157.3 1_556
