#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:48:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179541 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/10/4501029.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_4501029
loop_
_publ_author_name
'Martínez Casado, F. J.'
'Fabelo, O.'
'Rodríguez-Velamazán, J. A.'
'Ramos Riesco, M.'
'Rodríguez Cheda, J. A.'
'Labrador, A.'
'Rodríguez-Blanco, C.'
'Campo, J.'
'Sánchez-Alarcos, V.'
'Müller, H.'
_publ_section_title
;
 Manganese(II) Butyrate-Based MOFs: Structures, Thermal and Magnetic
 Properties
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4080
_journal_paper_doi               10.1021/cg200649n
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         6(Mn+2),11(C4O2H7-),1(OH-)
_chemical_formula_sum            'C44 H78 Mn6 O23'
_chemical_formula_weight         1304.71
_chemical_name_common            'Hexamanganese(II)hydroxy undecabutyrate'
_chemical_name_systematic        'Hexamanganese(II)hydroxy undecabutyrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2011-01-25 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.90(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.650(3)
_cell_length_b                   25.263(5)
_cell_length_c                   17.207(3)
_cell_measurement_temperature    293(2)
_cell_volume                     6093(2)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'CCD Server Software Huber'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Mercury 1.4.2. and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.77
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  ADSCq210rCCD-HUBER
_diffrn_measurement_method       'f\ scans'
_diffrn_radiation_monochromator  Synchrotron
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.75140
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11927
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.416
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.431
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       0.0150(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         11927
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0889
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1269P)²+38.2167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2907
_refine_ls_wR_factor_ref         0.3003
_reflns_number_gt                9962
_reflns_number_total             11927
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200649n_si_002.cif
_cod_data_source_block           MnC4_OH_298K
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4501029
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.3267(8) 0.0973(3) 0.7626(5) 0.071(2) Uani 1 1 d .
C2 C 0.3492(15) 0.0864(5) 0.6859(8) 0.134(6) Uani 1 1 d D
H2A H 0.4085 0.0665 0.6999 0.161 Uiso 1 1 calc R
H2B H 0.3000 0.0628 0.6544 0.161 Uiso 1 1 calc R
C3 C 0.359(2) 0.1289(7) 0.6323(13) 0.219(13) Uani 1 1 d D
H3A H 0.4096 0.1527 0.6610 0.263 Uiso 1 1 calc R
H3B H 0.3001 0.1489 0.6149 0.263 Uiso 1 1 calc R
C4 C 0.383(2) 0.1052(10) 0.5574(12) 0.254(17) Uani 1 1 d .
H4A H 0.3896 0.1333 0.5220 0.382 Uiso 1 1 calc R
H4B H 0.3322 0.0821 0.5289 0.382 Uiso 1 1 calc R
H4C H 0.4413 0.0856 0.5750 0.382 Uiso 1 1 calc R
C5 C -0.0875(6) 0.3125(3) 0.7539(5) 0.0561(18) Uani 1 1 d .
C6 C -0.1100(8) 0.2923(5) 0.8281(7) 0.094(3) Uani 1 1 d .
H6A H -0.0963 0.2547 0.8325 0.113 Uiso 1 1 calc R
H6B H -0.0667 0.3092 0.8752 0.113 Uiso 1 1 calc R
C7 C -0.2068(13) 0.2999(10) 0.8325(10) 0.166(8) Uani 1 1 d .
H7A H -0.2512 0.2828 0.7864 0.199 Uiso 1 1 calc R
H7B H -0.2214 0.3375 0.8295 0.199 Uiso 1 1 calc R
C8 C -0.2207(19) 0.2768(11) 0.9132(14) 0.214(12) Uani 1 1 d .
H8A H -0.2851 0.2827 0.9140 0.322 Uiso 1 1 calc R
H8B H -0.1775 0.2940 0.9591 0.322 Uiso 1 1 calc R
H8C H -0.2079 0.2394 0.9158 0.322 Uiso 1 1 calc R
C9 C 0.1487(7) 0.0678(4) 1.0471(6) 0.076(3) Uani 1 1 d .
C10 C 0.0655(13) 0.0560(8) 1.0831(11) 0.152(7) Uani 1 1 d D
H10A H 0.0183 0.0354 1.0433 0.182 Uiso 1 1 calc R
H10B H 0.0901 0.0336 1.1303 0.182 Uiso 1 1 calc R
C11 C 0.017(3) 0.1003(14) 1.107(2) 0.53(6) Uani 1 1 d D
H11A H 0.0592 0.1289 1.1327 0.634 Uiso 1 1 calc R
H11B H -0.0245 0.0902 1.1395 0.634 Uiso 1 1 calc R
C12 C -0.035(3) 0.110(3) 1.019(2) 0.47(5) Uani 1 1 d D
H12A H -0.0931 0.1292 1.0157 0.711 Uiso 1 1 calc R
H12B H -0.0501 0.0771 0.9914 0.711 Uiso 1 1 calc R
H12C H 0.0044 0.1309 0.9952 0.711 Uiso 1 1 calc R
C13 C 0.2494(6) 0.2720(3) 0.7559(5) 0.061(2) Uani 1 1 d .
C14 C 0.3340(10) 0.2691(6) 0.7261(12) 0.140(7) Uani 1 1 d D
H14A H 0.3737 0.2400 0.7535 0.168 Uiso 1 1 calc R
H14B H 0.3129 0.2607 0.6686 0.168 Uiso 1 1 calc R
C15 C 0.3924(13) 0.3164(6) 0.737(3) 0.58(7) Uani 1 1 d D
H15A H 0.3644 0.3429 0.7639 0.694 Uiso 1 1 calc R
H15B H 0.3900 0.3301 0.6837 0.694 Uiso 1 1 calc R
C16 C 0.4952(19) 0.3096(15) 0.785(3) 0.66(8) Uani 1 1 d D
H16A H 0.5296 0.3415 0.7816 0.991 Uiso 1 1 calc R
H16B H 0.5221 0.2807 0.7626 0.991 Uiso 1 1 calc R
H16C H 0.4995 0.3023 0.8404 0.991 Uiso 1 1 calc R
C17 C 0.5425(7) -0.0377(3) 0.8226(5) 0.065(2) Uani 1 1 d .
C18 C 0.6298(9) -0.0162(5) 0.8048(9) 0.109(4) Uani 1 1 d D
H18A H 0.6204 0.0213 0.7935 0.130 Uiso 1 1 calc R
H18B H 0.6834 -0.0199 0.8534 0.130 Uiso 1 1 calc R
C19 C 0.656(2) -0.0417(10) 0.7355(15) 0.29(2) Uani 1 1 d D
H19A H 0.7186 -0.0301 0.7338 0.350 Uiso 1 1 calc R
H19B H 0.6561 -0.0799 0.7400 0.350 Uiso 1 1 calc R
C20 C 0.580(3) -0.023(2) 0.662(2) 0.48(5) Uani 1 1 d D
H20A H 0.5896 -0.0393 0.6141 0.714 Uiso 1 1 calc R
H20B H 0.5828 0.0145 0.6575 0.714 Uiso 1 1 calc R
H20C H 0.5185 -0.0334 0.6663 0.714 Uiso 1 1 calc R
C21 C 0.1127(9) -0.0166(5) 0.7464(9) 0.103(4) Uani 1 1 d .
C22 C 0.0098(11) -0.0297(8) 0.6963(10) 0.174(10) Uani 1 1 d D
H22A H -0.0096 -0.0620 0.7175 0.209 Uiso 1 1 calc R
H22B H -0.0317 -0.0015 0.7040 0.209 Uiso 1 1 calc R
C23 C -0.0047(14) -0.037(2) 0.6070(11) 0.43(4) Uani 1 1 d D
H23A H 0.0332 -0.0664 0.5986 0.513 Uiso 1 1 calc R
H23B H 0.0179 -0.0052 0.5859 0.513 Uiso 1 1 calc R
C24 C -0.1071(18) -0.0459(19) 0.5603(14) 0.65(7) Uani 1 1 d D
H24A H -0.1128 -0.0488 0.5035 0.971 Uiso 1 1 calc R
H24B H -0.1452 -0.0168 0.5690 0.971 Uiso 1 1 calc R
H24C H -0.1289 -0.0781 0.5787 0.971 Uiso 1 1 calc R
C25 C 0.0718(6) 0.1515(3) 0.8180(5) 0.063(2) Uani 1 1 d .
C26 C -0.0085(8) 0.1136(5) 0.8009(10) 0.116(5) Uani 1 1 d .
H26A H -0.0041 0.0917 0.7558 0.139 Uiso 1 1 calc R
H26B H 0.0022 0.0906 0.8478 0.139 Uiso 1 1 calc R
C27 C -0.1052(11) 0.1324(6) 0.7820(17) 0.179(10) Uani 1 1 d .
H27A H -0.1177 0.1555 0.7350 0.215 Uiso 1 1 calc R
H27B H -0.1120 0.1533 0.8273 0.215 Uiso 1 1 calc R
C28 C -0.1786(14) 0.0891(10) 0.765(2) 0.263(17) Uani 1 1 d .
H28A H -0.2412 0.1044 0.7516 0.395 Uiso 1 1 calc R
H28B H -0.1685 0.0669 0.8116 0.395 Uiso 1 1 calc R
H28C H -0.1728 0.0683 0.7196 0.395 Uiso 1 1 calc R
C29 C 0.1853(7) 0.2313(3) 1.0118(6) 0.067(2) Uani 1 1 d .
C30 C 0.1766(10) 0.2394(6) 1.0950(7) 0.105(4) Uani 1 1 d .
H30A H 0.1657 0.2053 1.1166 0.126 Uiso 1 1 calc R
H30B H 0.2369 0.2528 1.1293 0.126 Uiso 1 1 calc R
C31 C 0.1011(16) 0.2754(9) 1.1010(11) 0.171(9) Uani 1 1 d D
H31A H 0.0401 0.2578 1.0796 0.205 Uiso 1 1 calc R
H31B H 0.1014 0.3061 1.0672 0.205 Uiso 1 1 calc R
C32 C 0.110(3) 0.294(2) 1.1856(14) 0.46(4) Uani 1 1 d D
H32A H 0.0588 0.3183 1.1844 0.684 Uiso 1 1 calc R
H32B H 0.1698 0.3113 1.2077 0.684 Uiso 1 1 calc R
H32C H 0.1055 0.2641 1.2190 0.684 Uiso 1 1 calc R
C33 C 0.3356(8) -0.0654(3) 0.9356(6) 0.076(3) Uani 1 1 d .
C34 C 0.332(2) -0.0808(7) 1.0140(11) 0.233(15) Uani 1 1 d D
H34A H 0.2657 -0.0863 1.0109 0.279 Uiso 1 1 calc R
H34B H 0.3545 -0.0510 1.0502 0.279 Uiso 1 1 calc R
C35 C 0.385(3) -0.1271(11) 1.0521(12) 0.32(2) Uani 1 1 d D
H35A H 0.4501 -0.1218 1.0517 0.384 Uiso 1 1 calc R
H35B H 0.3603 -0.1566 1.0158 0.384 Uiso 1 1 calc R
C36 C 0.390(2) -0.1460(9) 1.1359(10) 0.200(11) Uani 1 1 d D
H36A H 0.4302 -0.1766 1.1488 0.301 Uiso 1 1 calc R
H36B H 0.3268 -0.1552 1.1379 0.301 Uiso 1 1 calc R
H36C H 0.4151 -0.1184 1.1744 0.301 Uiso 1 1 calc R
C37 C 0.4770(6) 0.2138(3) 1.0206(5) 0.064(2) Uani 1 1 d .
C38 C 0.5486(9) 0.2578(5) 1.0468(8) 0.126(6) Uani 1 1 d D
H38A H 0.5987 0.2465 1.0944 0.151 Uiso 1 1 calc R
H38B H 0.5776 0.2646 1.0038 0.151 Uiso 1 1 calc R
C39 C 0.5069(17) 0.3064(7) 1.066(2) 0.36(3) Uani 1 1 d D
H39A H 0.4721 0.2963 1.1034 0.428 Uiso 1 1 calc R
H39B H 0.4590 0.3164 1.0158 0.428 Uiso 1 1 calc R
C40 C 0.558(5) 0.3567(13) 1.099(3) 0.67(8) Uani 1 1 d D
H40A H 0.5232 0.3747 1.1305 1.001 Uiso 1 1 calc R
H40B H 0.5613 0.3791 1.0545 1.001 Uiso 1 1 calc R
H40C H 0.6208 0.3487 1.1322 1.001 Uiso 1 1 calc R
C41 C 0.1773(7) 0.3931(3) 0.8544(5) 0.071(2) Uani 1 1 d .
C42 C 0.2169(13) 0.4381(5) 0.9136(6) 0.121(5) Uani 1 1 d .
H42A H 0.2769 0.4496 0.9058 0.146 Uiso 1 1 calc R
H42B H 0.1730 0.4676 0.9000 0.146 Uiso 1 1 calc R
C43 C 0.233(2) 0.4251(10) 1.0004(10) 0.187(12) Uani 1 1 d .
H43A H 0.2734 0.4514 1.0354 0.225 Uiso 1 1 calc R
H43B H 0.2625 0.3904 1.0135 0.225 Uiso 1 1 calc R
C44 C 0.128(3) 0.4259(15) 1.0079(19) 0.30(2) Uani 1 1 d .
H44A H 0.1297 0.4179 1.0628 0.446 Uiso 1 1 calc R
H44B H 0.0903 0.4000 0.9719 0.446 Uiso 1 1 calc R
H44C H 0.1010 0.4604 0.9935 0.446 Uiso 1 1 calc R
O1 O 0.3005(5) 0.0587(2) 0.7960(4) 0.0697(16) Uani 1 1 d .
O1H O 0.3292(4) 0.10449(17) 0.9620(3) 0.0511(12) Uani 1 1 d D
O2 O 0.3316(6) 0.1433(2) 0.7886(4) 0.0772(18) Uani 1 1 d .
O3 O -0.0002(4) 0.3140(2) 0.7569(3) 0.0596(13) Uani 1 1 d .
O4 O 0.3481(4) 0.1719(2) 1.1950(3) 0.0664(15) Uani 1 1 d .
O5 O 0.1481(6) 0.0448(3) 0.9813(5) 0.090(2) Uani 1 1 d .
O6 O 0.2078(5) 0.1000(3) 1.0833(4) 0.0834(19) Uani 1 1 d .
O7 O 0.2487(4) 0.2481(2) 0.8197(4) 0.0686(16) Uani 1 1 d .
O8 O 0.1787(4) 0.2964(2) 0.7164(4) 0.0703(16) Uani 1 1 d .
O9 O 0.4703(5) -0.0096(2) 0.8060(4) 0.0796(19) Uani 1 1 d .
O10 O -0.0460(4) 0.41598(19) 0.6484(3) 0.0605(14) Uani 1 1 d .
O11 O 0.1174(5) 0.0098(3) 0.8081(5) 0.094(2) Uani 1 1 d .
O12 O 0.1798(6) -0.0354(3) 0.7249(6) 0.111(3) Uani 1 1 d .
O13 O 0.1544(4) 0.13457(18) 0.8491(3) 0.0589(14) Uani 1 1 d .
O14 O 0.0523(5) 0.1986(2) 0.7984(5) 0.085(2) Uani 1 1 d .
O15 O 0.2518(4) 0.2018(2) 1.0025(3) 0.0618(14) Uani 1 1 d .
O16 O 0.1265(5) 0.2537(3) 0.9551(4) 0.086(2) Uani 1 1 d .
O17 O 0.1488(5) 0.4036(2) 0.6139(4) 0.0777(18) Uani 1 1 d .
O18 O 0.3149(6) -0.0181(2) 0.9165(5) 0.092(2) Uani 1 1 d .
O19 O -0.0289(4) 0.32008(19) 0.5736(3) 0.0574(13) Uani 1 1 d .
O20 O 0.4253(4) 0.2143(2) 0.9498(3) 0.0708(16) Uani 1 1 d .
O21 O 0.1718(6) 0.3489(2) 0.8808(4) 0.085(2) Uani 1 1 d .
O22 O 0.1479(5) 0.4059(2) 0.7802(3) 0.0651(15) Uani 1 1 d .
H1O H 0.3925(6) 0.0927(6) 0.9609(9) 0.16(6) Uiso 1 1 d D
Mn1 Mn 0.21872(9) 0.05485(4) 0.89385(7) 0.0587(4) Uani 1 1 d D
Mn2 Mn 0.33430(9) 0.13675(4) 1.07796(7) 0.0541(4) Uani 1 1 d D
Mn3 Mn 0.06988(8) 0.35615(4) 0.67712(6) 0.0510(4) Uani 1 1 d .
Mn4 Mn 0.29439(8) 0.17660(4) 0.89014(7) 0.0527(4) Uani 1 1 d D
Mn5 Mn 0.11531(9) 0.27287(4) 0.83737(8) 0.0610(4) Uani 1 1 d .
Mn6 Mn 0.32344(11) -0.02534(5) 0.78723(8) 0.0668(4) 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 0.0040 0.0020 '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'
O O 0.0120 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3500 0.8100 '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
O2 C1 O1 124.0(9) . .
O2 C1 C2 119.6(9) . .
O1 C1 C2 116.3(8) . .
C3 C2 C1 121.3(12) . .
C2 C3 C4 109.4(16) . .
O4 C5 O3 123.3(8) 4_565 .
O4 C5 C6 120.2(8) 4_565 .
O3 C5 C6 116.4(7) . .
C7 C6 C5 117.3(10) . .
C6 C7 C8 112.0(15) . .
O6 C9 O5 125.5(10) . .
O6 C9 C10 116.7(11) . .
O5 C9 C10 117.7(10) . .
C11 C10 C9 118(2) . .
C10 C11 C12 90(3) . .
O8 C13 O7 120.5(9) . .
O8 C13 C14 119.4(10) . .
O7 C13 C14 120.1(9) . .
C15 C14 C13 116.0(17) . .
C14 C15 C16 115.87(12) . .
O9 C17 O10 123.7(9) . 2_546
O9 C17 C18 118.0(8) . .
O10 C17 C18 118.3(9) 2_546 .
C19 C18 C17 116.0(14) . .
C20 C19 C18 104(3) . .
O11 C21 O12 127.5(11) . .
O11 C21 C22 113.5(13) . .
O12 C21 C22 118.9(12) . .
C23 C22 C21 115.1(15) . .
C22 C23 C24 112.88(11) . .
O14 C25 O13 124.0(8) . .
O14 C25 C26 117.2(8) . .
O13 C25 C26 118.7(7) . .
C27 C26 C25 120.3(11) . .
C26 C27 C28 113.9(15) . .
O16 C29 O15 123.5(9) . .
O16 C29 C30 117.5(9) . .
O15 C29 C30 119.0(8) . .
C31 C30 C29 115.7(11) . .
C30 C31 C32 114.4(19) . .
O17 C33 O18 120.5(9) 2_546 .
O17 C33 C34 123.4(10) 2_546 .
O18 C33 C34 115.9(11) . .
C33 C34 C35 119.4(14) . .
C34 C35 C36 124.3(17) . .
O20 C37 O19 124.4(7) . 4_666
O20 C37 C38 117.6(8) . .
O19 C37 C38 118.0(8) 4_666 .
C39 C38 C37 112.9(11) . .
C38 C39 C40 127(3) . .
O21 C41 O22 124.8(7) . .
O21 C41 C42 119.3(8) . .
O22 C41 C42 115.8(8) . .
C43 C42 C41 115.3(12) . .
C42 C43 C44 102(2) . .
C1 O1 Mn6 131.4(6) . .
C1 O1 Mn1 130.9(5) . .
Mn6 O1 Mn1 97.6(2) . .
Mn1 O1H Mn2 124.0(3) . .
Mn1 O1H Mn4 99.56(19) . .
Mn2 O1H Mn4 98.64(19) . .
C1 O2 Mn4 131.3(6) . .
C5 O3 Mn5 128.2(5) . .
C5 O3 Mn3 129.4(5) . .
Mn5 O3 Mn3 102.4(2) . .
C5 O4 Mn2 137.8(6) 4_666 .
C9 O5 Mn1 135.6(6) . .
C9 O6 Mn2 141.1(7) . .
C13 O7 Mn5 102.8(5) . .
C13 O7 Mn4 144.1(6) . .
Mn5 O7 Mn4 107.9(3) . .
C13 O8 Mn3 162.4(6) . .
C17 O9 Mn6 133.7(5) . .
C17 O10 Mn3 126.9(5) 2_556 .
C17 O10 Mn2 133.9(6) 2_556 4_565
Mn3 O10 Mn2 98.19(19) . 4_565
C21 O11 Mn1 138.3(9) . .
C21 O12 Mn6 124.8(7) . .
C25 O13 Mn4 131.3(5) . .
C25 O13 Mn1 135.0(5) . .
Mn4 O13 Mn1 93.6(2) . .
C25 O14 Mn5 135.8(6) . .
C29 O15 Mn2 131.7(6) . .
C29 O15 Mn4 132.6(5) . .
Mn2 O15 Mn4 93.0(2) . .
C29 O16 Mn5 136.8(7) . .
C33 O17 Mn3 159.6(7) 2_556 .
C33 O17 Mn6 89.3(5) 2_556 2_556
Mn3 O17 Mn6 93.6(3) . 2_556
C33 O18 Mn6 95.9(6) . .
C33 O18 Mn1 154.8(8) . .
Mn6 O18 Mn1 96.0(3) . .
C37 O19 Mn3 135.3(5) 4_565 .
C37 O19 Mn2 125.7(5) 4_565 4_565
Mn3 O19 Mn2 98.9(2) . 4_565
C37 O20 Mn4 133.1(6) . .
C41 O21 Mn5 139.0(5) . .
C41 O22 Mn6 132.4(5) . 2_556
C41 O22 Mn3 127.6(5) . .
Mn6 O22 Mn3 99.2(2) 2_556 .
O5 Mn1 O11 92.5(3) . .
O5 Mn1 O1H 97.6(2) . .
O11 Mn1 O1H 169.6(3) . .
O5 Mn1 O13 96.3(3) . .
O11 Mn1 O13 96.0(3) . .
O1H Mn1 O13 80.59(18) . .
O5 Mn1 O18 101.0(3) . .
O11 Mn1 O18 87.5(3) . .
O1H Mn1 O18 92.8(2) . .
O13 Mn1 O18 162.2(3) . .
O5 Mn1 O1 175.3(3) . .
O11 Mn1 O1 85.5(3) . .
O1H Mn1 O1 84.6(2) . .
O13 Mn1 O1 88.1(2) . .
O18 Mn1 O1 74.7(2) . .
O6 Mn2 O1H 94.6(2) . .
O6 Mn2 O4 89.2(3) . .
O1H Mn2 O4 176.2(2) . .
O6 Mn2 O15 90.9(3) . .
O1H Mn2 O15 82.59(19) . .
O4 Mn2 O15 97.4(2) . .
O6 Mn2 O10 105.9(3) . 4_666
O1H Mn2 O10 95.0(2) . 4_666
O4 Mn2 O10 83.9(2) . 4_666
O15 Mn2 O10 163.2(2) . 4_666
O6 Mn2 O19 177.9(3) . 4_666
O1H Mn2 O19 86.8(2) . 4_666
O4 Mn2 O19 89.4(2) . 4_666
O15 Mn2 O19 87.8(2) . 4_666
O10 Mn2 O19 75.46(19) 4_666 4_666
O19 Mn3 O8 102.8(2) . .
O19 Mn3 O17 98.5(2) . .
O8 Mn3 O17 95.2(3) . .
O19 Mn3 O22 168.0(2) . .
O8 Mn3 O22 89.1(2) . .
O17 Mn3 O22 82.0(2) . .
O19 Mn3 O3 89.3(2) . .
O8 Mn3 O3 84.4(2) . .
O17 Mn3 O3 172.1(2) . .
O22 Mn3 O3 90.1(2) . .
O19 Mn3 O10 79.42(19) . .
O8 Mn3 O10 174.1(2) . .
O17 Mn3 O10 89.8(2) . .
O22 Mn3 O10 88.6(2) . .
O3 Mn3 O10 90.2(2) . .
O20 Mn4 O2 99.4(3) . .
O20 Mn4 O7 89.1(2) . .
O2 Mn4 O7 88.9(2) . .
O20 Mn4 O1H 94.1(2) . .
O2 Mn4 O1H 93.5(2) . .
O7 Mn4 O1H 175.6(2) . .
O20 Mn4 O13 170.0(2) . .
O2 Mn4 O13 89.0(3) . .
O7 Mn4 O13 96.5(2) . .
O1H Mn4 O13 79.85(19) . .
O20 Mn4 O15 84.0(2) . .
O2 Mn4 O15 173.1(2) . .
O7 Mn4 O15 97.1(2) . .
O1H Mn4 O15 80.19(19) . .
O13 Mn4 O15 87.1(2) . .
O16 Mn5 O14 90.3(3) . .
O16 Mn5 O3 125.6(3) . .
O14 Mn5 O3 92.0(2) . .
O16 Mn5 O21 87.5(3) . .
O14 Mn5 O21 176.1(3) . .
O3 Mn5 O21 86.7(2) . .
O16 Mn5 O7 104.9(3) . .
O14 Mn5 O7 91.6(3) . .
O3 Mn5 O7 129.3(2) . .
O21 Mn5 O7 92.0(3) . .
O12 Mn6 O9 158.7(4) . .
O12 Mn6 O1 90.0(3) . .
O9 Mn6 O1 88.7(2) . .
O12 Mn6 O22 87.2(3) . 2_546
O9 Mn6 O22 83.5(2) . 2_546
O1 Mn6 O22 150.6(2) . 2_546
O12 Mn6 O18 100.3(4) . .
O9 Mn6 O18 100.3(3) . .
O1 Mn6 O18 78.4(2) . .
O22 Mn6 O18 130.8(2) 2_546 .
O12 Mn6 O17 102.1(3) . 2_546
O9 Mn6 O17 94.4(2) . 2_546
O1 Mn6 O17 132.5(2) . 2_546
O22 Mn6 O17 76.5(2) 2_546 2_546
O18 Mn6 O17 54.4(2) . 2_546
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.239(10) .
C1 O1 1.248(11) .
C1 C2 1.476(15) .
C2 C3 1.4498(11) .
C3 C4 1.55(3) .
C5 O4 1.231(9) 4_565
C5 O3 1.265(10) .
C5 C6 1.499(13) .
C6 C7 1.455(19) .
C7 C8 1.57(2) .
C9 O6 1.219(11) .
C9 O5 1.270(12) .
C9 C10 1.548(18) .
C10 C11 1.4500(11) .
C11 C12 1.5000(11) .
C13 O8 1.227(9) .
C13 O7 1.255(10) .
C13 C14 1.476(16) .
C14 C15 1.4499(11) .
C15 C16 1.5000(12) .
C17 O9 1.236(11) .
C17 O10 1.268(9) 2_546
C17 C18 1.500(15) .
C18 C19 1.5000(11) .
C19 C20 1.5000(12) .
C21 O11 1.239(15) .
C21 O12 1.241(15) .
C21 C22 1.538(17) .
C22 C23 1.4999(11) .
C23 C24 1.5001(11) .
C25 O14 1.246(10) .
C25 O13 1.248(10) .
C25 C26 1.477(13) .
C26 C27 1.440(18) .
C27 C28 1.50(2) .
C29 O16 1.236(10) .
C29 O15 1.272(10) .
C29 C30 1.488(15) .
C30 C31 1.459(19) .
C31 C32 1.4999(11) .
C33 O17 1.226(11) 2_546
C33 O18 1.252(10) .
C33 C34 1.418(19) .
C34 C35 1.4497(11) .
C35 C36 1.4999(11) .
C37 O20 1.234(10) .
C37 O19 1.272(9) 4_666
C37 C38 1.504(13) .
C38 C39 1.4501(11) .
C39 C40 1.4999(12) .
C41 O21 1.216(10) .
C41 O22 1.267(10) .
C41 C42 1.523(12) .
C42 C43 1.48(2) .
C43 C44 1.58(4) .
O1 Mn6 2.161(5) .
O1 Mn1 2.335(7) .
O1H Mn1 2.113(5) .
O1H Mn2 2.136(5) .
O1H Mn4 2.178(4) .
O2 Mn4 2.148(7) .
O3 Mn5 2.120(5) .
O3 Mn3 2.212(6) .
O4 C5 1.231(9) 4_666
O4 Mn2 2.156(6) .
O5 Mn1 2.075(8) .
O6 Mn2 2.098(7) .
O7 Mn5 2.157(7) .
O7 Mn4 2.170(5) .
O8 Mn3 2.156(5) .
O9 Mn6 2.118(7) .
O10 C17 1.268(9) 2_556
O10 Mn3 2.219(5) .
O10 Mn2 2.254(5) 4_565
O11 Mn1 2.098(7) .
O12 Mn6 2.081(8) .
O13 Mn4 2.234(5) .
O13 Mn1 2.262(5) .
O14 Mn5 2.113(6) .
O15 Mn2 2.223(5) .
O15 Mn4 2.288(6) .
O16 Mn5 2.043(7) .
O17 C33 1.226(11) 2_556
O17 Mn3 2.165(6) .
O17 Mn6 2.426(7) 2_556
O18 Mn6 2.272(8) .
O18 Mn1 2.284(7) .
O19 C37 1.272(9) 4_565
O19 Mn3 2.144(5) .
O19 Mn2 2.302(6) 4_565
O20 Mn4 2.121(6) .
O21 Mn5 2.138(6) .
O22 Mn6 2.196(5) 2_556
O22 Mn3 2.203(5) .
Mn2 O10 2.254(5) 4_666
Mn2 O19 2.302(6) 4_666
Mn6 O22 2.196(5) 2_546
Mn6 O17 2.426(7) 2_546
