#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:01:10 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301838 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/08/4320827.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_4320827
loop_
_publ_author_name
'Sheyi Wang'
'Michael S. Wemple'
'Jae Yoo'
'Kirsten Folting'
'John C. Huffman'
'Karl S. Hagen'
'David N. Hendrickson'
'George Christou'
_publ_section_title
;
 Tetranuclear Manganese Carboxylate Complexes with a Trigonal Pyramidal
 Metal Topology via Controlled Potential Electrolysis
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1501
_journal_page_last               1513
_journal_paper_doi               10.1021/ic991068m
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C53 H45 Mn4 O17'
_chemical_formula_weight         1173.68
_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'
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.1 BETA  output'
_cell_angle_alpha                90
_cell_angle_beta                 103.740(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.549(2)
_cell_length_b                   22.338(4)
_cell_length_c                   16.618(2)
_cell_measurement_reflns_used    120
_cell_measurement_theta_max      15.36
_cell_measurement_theta_min      12.35
_cell_volume                     4885.6(13)
_computing_cell_refinement       'XTEL, local package'
_computing_data_collection       'NPS, local program'
_computing_data_reduction        'XTEL, local package'
_computing_molecular_graphics    'XTEL, local package'
_computing_publication_material  'XTEL, local package'
_computing_structure_refinement  'XTEL, local package'
_computing_structure_solution    MULTAN78
_diffrn_measured_fraction_theta_full 0
_diffrn_measurement_device_type  'refurbished Picker diffractometer'
_diffrn_measurement_method       'θ/2θ scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_number            11744
_diffrn_reflns_theta_full        0
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_count 300
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.0864
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2396
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       -0.2157E-7
_refine_ls_extinction_expression
;

Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)

;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   0.9157
_refine_ls_matrix_type           full
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.0183
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w⁻¹=σ²(F)+(.07F)²
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0445
_reflns_number_gt                3945
_reflns_number_total             6424
_reflns_threshold_expression     F²>2.33σ(F²)
_cod_data_source_file            ic991068m_4.cif
_cod_data_source_block           '[Mn4O3(O2CMe)4(dbm)3]'
_cod_original_cell_volume        4885.5(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4320827
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+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_disorder_group
_atom_site_disorder_assembly
Mn1 Mn 0.70894(10) 0.81848(4) 0.93756(4) 0.0155(2) Uani 1 0 .
Mn2 Mn 0.74701(10) 0.81430(4) 0.77856(4) 0.0155(2) Uani 1 0 .
Mn3 Mn 0.56634(10) 0.74580(3) 0.83306(5) 0.0169(3) Uani 1 0 .
Mn4 Mn 0.56924(10) 0.88954(3) 0.82741(5) 0.0162(3) Uani 1 0 .
O5 O 0.7113(2) 0.75997(10) 0.8579(2) 0.0174(12) Uani 1 0 .
O6 O 0.5690(2) 0.8189(2) 0.8949(2) 0.0159(12) Uani 1 0 .
O7 O 0.7122(2) 0.87388(10) 0.8534(2) 0.0153(12) Uani 1 0 .
O8 O 0.5745(2) 0.8145(2) 0.7320(2) 0.0197(12) Uani 1 0 .
O9 O 0.8540(2) 0.8194(2) 0.9793(2) 0.0186(12) Uani 1 0 .
C10 C 0.9208(4) 0.8207(2) 0.9344(3) 0.019(2) Uani 1 0 .
O11 O 0.8999(2) 0.8168(2) 0.8574(2) 0.0207(15) Uani 1 0 .
C12 C 1.0272(4) 0.8278(2) 0.9830(3) 0.025(2) Uani 1 0 .
O13 O 0.6996(2) 0.8798(2) 1.0198(2) 0.0178(12) Uani 1 0 .
C14 C 0.6369(4) 0.9232(2) 1.0086(3) 0.021(2) Uani 1 0 .
O15 O 0.5839(3) 0.9401(2) 0.9400(2) 0.0208(15) Uani 1 0 .
C16 C 0.6263(5) 0.9544(3) 1.0871(3) 0.032(3) Uani 1 0 .
O17 O 0.5828(3) 0.6975(2) 0.9468(2) 0.0238(18) Uani 1 0 .
C18 C 0.6387(4) 0.7147(2) 1.0138(3) 0.027(2) Uani 1 0 .
O19 O 0.6996(3) 0.7602(2) 1.0222(2) 0.0214(17) Uani 1 0 .
C20 C 0.6356(5) 0.6824(3) 1.0916(4) 0.038(3) Uani 1 0 .
O21 O 0.7728(3) 0.8742(2) 0.7033(2) 0.0202(12) Uani 1 0 .
C22 C 0.7971(4) 0.8647(2) 0.6331(3) 0.0198(19) Uani 1 0 .
C23 C 0.8135(4) 0.8090(2) 0.6031(3) 0.024(2) Uani 1 0 .
C24 C 0.8011(4) 0.7547(2) 0.6405(3) 0.017(2) Uani 1 0 .
O25 O 0.7780(2) 0.7503(2) 0.7120(2) 0.0193(12) Uani 1 0 .
C26 C 0.8089(4) 0.9186(3) 0.5854(3) 0.024(2) Uani 1 0 .
C27 C 0.7592(5) 0.9711(3) 0.5959(3) 0.034(2) Uani 1 0 .
C28 C 0.7684(6) 1.0219(3) 0.5501(4) 0.051(3) Uani 1 0 .
C29 C 0.8284(6) 1.0200(3) 0.4935(4) 0.050(3) Uani 1 0 .
C30 C 0.8794(5) 0.9686(3) 0.4824(4) 0.038(3) Uani 1 0 .
C31 C 0.8697(4) 0.9183(3) 0.5273(3) 0.031(2) Uani 1 0 .
C32 C 0.8125(4) 0.6979(2) 0.5990(3) 0.023(2) Uani 1 0 .
C33 C 0.7626(4) 0.6474(3) 0.6151(3) 0.028(2) Uani 1 0 .
C34 C 0.7708(6) 0.5942(3) 0.5745(4) 0.049(3) Uani 1 0 .
C35 C 0.8302(7) 0.5924(3) 0.5162(4) 0.058(4) Uani 1 0 .
C36 C 0.8818(5) 0.6419(3) 0.5005(4) 0.041(3) Uani 1 0 .
C37 C 0.8738(4) 0.6947(3) 0.5414(3) 0.032(2) Uani 1 0 .
O38 O 0.5716(2) 0.6759(2) 0.7664(2) 0.0200(12) Uani 1 0 .
C39 C 0.4970(4) 0.6417(2) 0.7309(3) 0.0198(19) Uani 1 0 .
C40 C 0.3957(4) 0.6527(2) 0.7317(3) 0.0224(19) Uani 1 0 .
C41 C 0.3639(4) 0.6993(2) 0.7753(3) 0.022(2) Uani 1 0 .
O42 O 0.4220(3) 0.7403(2) 0.8155(2) 0.0211(12) Uani 1 0 .
C43 C 0.5219(4) 0.5867(2) 0.6910(3) 0.0197(19) Uani 1 0 .
C44 C 0.6139(4) 0.5580(2) 0.7228(3) 0.0210(19) Uani 1 0 .
C45 C 0.6366(4) 0.5041(3) 0.6903(3) 0.027(2) Uani 1 0 .
C46 C 0.5677(4) 0.4791(2) 0.6243(4) 0.029(2) Uani 1 0 .
C47 C 0.4750(4) 0.5066(3) 0.5921(3) 0.029(2) Uani 1 0 .
C48 C 0.4514(4) 0.5611(2) 0.6246(3) 0.024(2) Uani 1 0 .
C49 C 0.2562(4) 0.7008(2) 0.7812(3) 0.0224(19) Uani 1 0 .
C50 C 0.2345(4) 0.7172(3) 0.8557(4) 0.029(2) Uani 1 0 .
C51 C 0.1350(5) 0.7157(3) 0.8638(4) 0.039(3) Uani 1 0 .
C52 C 0.0581(5) 0.7007(3) 0.7967(4) 0.043(3) Uani 1 0 .
C53 C 0.0787(4) 0.6842(3) 0.7228(4) 0.036(2) Uani 1 0 .
C54 C 0.1782(4) 0.6837(3) 0.7150(3) 0.029(2) Uani 1 0 .
O55 O 0.4244(3) 0.8961(2) 0.8042(2) 0.0198(12) Uani 1 0 .
C56 C 0.3653(4) 0.9337(2) 0.7574(3) 0.0193(18) Uani 1 0 .
C57 C 0.4008(4) 0.9778(2) 0.7119(3) 0.0231(18) Uani 1 0 .
C58 C 0.5030(4) 0.9885(2) 0.7143(3) 0.0197(18) Uani 1 0 .
O59 O 0.5780(2) 0.9575(2) 0.7576(2) 0.0202(12) Uani 1 0 .
C60 C 0.2556(4) 0.9267(2) 0.7548(3) 0.0207(18) Uani 1 0 .
C61 C 0.2222(4) 0.8755(2) 0.7870(3) 0.0229(18) Uani 1 0 .
C62 C 0.1203(4) 0.8665(3) 0.7826(3) 0.029(2) Uani 1 0 .
C63 C 0.0513(4) 0.9089(3) 0.7471(3) 0.034(2) Uani 1 0 .
C64 C 0.0824(4) 0.9613(3) 0.7170(3) 0.028(2) Uani 1 0 .
C65 C 0.1845(4) 0.9706(3) 0.7202(3) 0.025(2) Uani 1 0 .
C66 C 0.5315(4) 1.0384(2) 0.6656(3) 0.0208(19) Uani 1 0 .
C67 C 0.6171(4) 1.0726(2) 0.6995(3) 0.0265(19) Uani 1 0 .
C68 C 0.6404(4) 1.1219(3) 0.6577(4) 0.031(2) Uani 1 0 .
C69 C 0.5823(5) 1.1365(3) 0.5806(4) 0.035(2) Uani 1 0 .
C70 C 0.4969(5) 1.1023(3) 0.5458(4) 0.042(2) Uani 1 0 .
C71 C 0.4708(4) 1.0536(3) 0.5882(3) 0.032(2) Uani 1 0 .
C72 C 0.5297(4) 0.8080(2) 0.6538(3) 0.0243(19) Uani 1 0 .
O73 O 0.5763(3) 0.7993(2) 0.6007(2) 0.0311(15) Uani 1 0 .
C74 C 0.4138(4) 0.8113(3) 0.6319(3) 0.034(2) Uani 1 0 .
H1 H 1.0482 0.7923 1.0138 0.0374 Uiso 1 0 .
H2 H 1.0702 0.8348 0.9464 0.0374 Uiso 1 0 .
H3 H 1.0313 0.8607 1.0198 0.0374 Uiso 1 0 .
H4 H 0.6899 0.9711 1.1145 0.0446 Uiso 1 0 .
H5 H 0.5771 0.9853 1.0735 0.0446 Uiso 1 0 .
H6 H 0.6054 0.9263 1.1226 0.0446 Uiso 1 0 .
H7 H 0.6104 0.7084 1.1272 0.0507 Uiso 1 0 .
H8 H 0.5923 0.6485 1.0786 0.0507 Uiso 1 0 .
H9 H 0.7021 0.6696 1.1183 0.0507 Uiso 1 0 .
H10 H 0.835 0.8076 0.5527 0.0368 Uiso 1 0 .
H11 H 0.7183 0.9724 0.635 0.0464 Uiso 1 0 .
H12 H 0.7338 1.0577 0.5576 0.0634 Uiso 1 0 .
H13 H 0.8345 1.0546 0.4619 0.0627 Uiso 1 0 .
H14 H 0.921 0.9679 0.4438 0.0502 Uiso 1 0 .
H15 H 0.9047 0.8828 0.5192 0.0433 Uiso 1 0 .
H16 H 0.722 0.649 0.6545 0.0404 Uiso 1 0 .
H17 H 0.7366 0.5592 0.586 0.0612 Uiso 1 0 .
H18 H 0.8347 0.5563 0.4871 0.0705 Uiso 1 0 .
H19 H 0.9231 0.64 0.4617 0.0536 Uiso 1 0 .
H20 H 0.9097 0.7291 0.5306 0.0451 Uiso 1 0 .
H21 H 0.3452 0.6268 0.7006 0.035 Uiso 1 0 .
H22 H 0.6621 0.5757 0.7675 0.0337 Uiso 1 0 .
H23 H 0.6991 0.4845 0.7134 0.0398 Uiso 1 0 .
H24 H 0.5839 0.4427 0.6006 0.042 Uiso 1 0 .
H25 H 0.4272 0.4883 0.5478 0.0418 Uiso 1 0 .
H26 H 0.3885 0.5804 0.6018 0.0369 Uiso 1 0 .
H27 H 0.2876 0.7294 0.901 0.0419 Uiso 1 0 .
H28 H 0.1201 0.725 0.9154 0.0518 Uiso 1 0 .
H29 H -0.0104 0.7018 0.8015 0.0552 Uiso 1 0 .
H30 H 0.025 0.6732 0.6773 0.0484 Uiso 1 0 .
H31 H 0.193 0.6717 0.6643 0.0413 Uiso 1 0 .
H32 H 0.3518 1.0024 0.6767 0.0357 Uiso 1 0 .
H33 H 0.2703 0.8461 0.8125 0.0356 Uiso 1 0 .
H34 H 0.0983 0.8308 0.8042 0.0421 Uiso 1 0 .
H35 H -0.0189 0.9022 0.743 0.0466 Uiso 1 0 .
H36 H 0.0339 0.9912 0.694 0.0403 Uiso 1 0 .
H37 H 0.206 1.0065 0.6991 0.0381 Uiso 1 0 .
H38 H 0.6597 1.0619 0.7517 0.0391 Uiso 1 0 .
H39 H 0.6973 1.1461 0.6824 0.0441 Uiso 1 0 .
H40 H 0.6003 1.1696 0.5512 0.0479 Uiso 1 0 .
H41 H 0.4561 1.1124 0.4927 0.0546 Uiso 1 0 .
H42 H 0.412 1.0307 0.5646 0.045 Uiso 1 0 .
H43 H 0.3925 0.8485 0.606 0.0468 Uiso 1 0 .
H44 H 0.3869 0.7796 0.5951 0.0468 Uiso 1 0 .
H45 H 0.3898 0.8078 0.681 0.0468 Uiso 1 0 .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn Mn 0.295 0.729 'International Tables Vol. IV (1974) Table 2.2B'
O O 0.008 0.006 'International Tables Vol. IV (1974) Table 2.2B'
C C 0.002 0.002 'International Tables Vol. IV (1974) Table 2.2B'
H H 0 0 'International Tables Vol. IV (1974) Table 2.2B'
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mn2 Mn1 Mn3 69.54(3) . . . no
Mn2 Mn1 Mn4 69.52(3) . . . no
Mn2 Mn1 O5 43.30(10) . . . no
Mn2 Mn1 O6 92.27(10) . . . no
Mn2 Mn1 O7 43.87(10) . . . no
Mn2 Mn1 O9 86.50(10) . . . no
Mn2 Mn1 O13 137.32(10) . . . no
Mn2 Mn1 O19 135.77(11) . . . no
Mn3 Mn1 Mn4 70.23(3) . . . no
Mn3 Mn1 O5 43.72(10) . . . no
Mn3 Mn1 O6 43.38(10) . . . no
Mn3 Mn1 O7 93.18(10) . . . no
Mn3 Mn1 O9 136.70(11) . . . no
Mn3 Mn1 O13 133.66(10) . . . no
Mn3 Mn1 O19 84.63(11) . . . no
Mn4 Mn1 O5 93.24(10) . . . no
Mn4 Mn1 O6 43.68(10) . . . no
Mn4 Mn1 O7 43.03(10) . . . no
Mn4 Mn1 O9 134.87(11) . . . no
Mn4 Mn1 O13 85.06(10) . . . no
Mn4 Mn1 O19 134.80(11) . . . no
O5 Mn1 O6 85.45(14) . . . no
O5 Mn1 O7 85.76(14) . . . no
O5 Mn1 O9 94.29(14) . . . no
O5 Mn1 O13 177.36(14) . . . no
O5 Mn1 O19 93.41(15) . . . no
O6 Mn1 O7 85.11(14) . . . no
O6 Mn1 O9 178.46(14) . . . no
O6 Mn1 O13 91.93(14) . . . no
O6 Mn1 O19 92.51(15) . . . no
O7 Mn1 O9 93.35(14) . . . no
O7 Mn1 O13 94.34(14) . . . no
O7 Mn1 O19 177.54(15) . . . no
O9 Mn1 O13 88.34(14) . . . no
O9 Mn1 O19 89.02(14) . . . no
O13 Mn1 O19 86.39(14) . . . no
Mn1 Mn2 O5 41.36(10) . . . no
Mn1 Mn2 O7 41.70(9) . . . no
Mn1 Mn2 O8 85.23(8) . . . no
Mn1 Mn2 O11 78.13(9) . . . no
Mn1 Mn2 O21 133.77(11) . . . no
Mn1 Mn2 O25 133.04(10) . . . no
O5 Mn2 O7 81.74(13) . . . no
O5 Mn2 O8 80.26(13) . . . no
O5 Mn2 O11 87.83(13) . . . no
O5 Mn2 O21 173.91(14) . . . no
O5 Mn2 O25 92.89(14) . . . no
O7 Mn2 O8 80.32(13) . . . no
O7 Mn2 O11 86.48(13) . . . no
O7 Mn2 O21 92.81(14) . . . no
O7 Mn2 O25 174.63(14) . . . no
O8 Mn2 O11 163.32(12) . . . no
O8 Mn2 O21 96.21(14) . . . no
O8 Mn2 O25 98.82(13) . . . no
O11 Mn2 O21 94.57(14) . . . no
O11 Mn2 O25 93.36(14) . . . no
O21 Mn2 O25 92.56(14) . . . no
Mn1 Mn3 O5 41.79(10) . . . no
Mn1 Mn3 O6 41.60(9) . . . no
Mn1 Mn3 O8 85.41(9) . . . no
Mn1 Mn3 O17 80.36(10) . . . no
Mn1 Mn3 O38 135.61(10) . . . no
Mn1 Mn3 O42 131.62(11) . . . no
O5 Mn3 O6 81.84(14) . . . no
O5 Mn3 O8 79.88(13) . . . no
O5 Mn3 O17 90.35(14) . . . no
O5 Mn3 O38 94.63(14) . . . no
O5 Mn3 O42 173.24(15) . . . no
O6 Mn3 O8 79.94(13) . . . no
O6 Mn3 O17 88.39(13) . . . no
O6 Mn3 O38 175.08(14) . . . no
O6 Mn3 O42 91.40(14) . . . no
O8 Mn3 O17 165.69(13) . . . no
O8 Mn3 O38 96.10(14) . . . no
O8 Mn3 O42 98.99(14) . . . no
O17 Mn3 O38 95.08(14) . . . no
O17 Mn3 O42 89.48(14) . . . no
O38 Mn3 O42 92.11(14) . . . no
Mn1 Mn4 O6 41.56(9) . . . no
Mn1 Mn4 O7 41.97(10) . . . no
Mn1 Mn4 O8 84.92(9) . . . no
Mn1 Mn4 O15 79.64(9) . . . no
Mn1 Mn4 O55 132.70(11) . . . no
Mn1 Mn4 O59 135.34(10) . . . no
O6 Mn4 O7 82.02(13) . . . no
O6 Mn4 O8 79.13(13) . . . no
O6 Mn4 O15 86.38(13) . . . no
O6 Mn4 O55 92.08(14) . . . no
O6 Mn4 O59 175.76(14) . . . no
O7 Mn4 O8 80.14(13) . . . no
O7 Mn4 O15 91.14(13) . . . no
O7 Mn4 O55 173.67(15) . . . no
O7 Mn4 O59 94.36(14) . . . no
O8 Mn4 O15 163.95(13) . . . no
O8 Mn4 O55 96.54(13) . . . no
O8 Mn4 O59 98.13(13) . . . no
O15 Mn4 O55 90.78(14) . . . no
O15 Mn4 O59 95.93(14) . . . no
O55 Mn4 O59 91.45(14) . . . no
Mn1 O5 Mn2 95.35(15) . . . no
Mn1 O5 Mn3 94.49(14) . . . no
Mn2 O5 Mn3 111.23(16) . . . no
Mn1 O6 Mn3 95.02(15) . . . no
Mn1 O6 Mn4 94.76(14) . . . no
Mn3 O6 Mn4 112.64(15) . . . no
Mn1 O7 Mn2 94.43(15) . . . no
Mn1 O7 Mn4 95.00(14) . . . no
Mn2 O7 Mn4 111.41(16) . . . no
Mn2 O8 Mn3 88.49(12) . . . no
Mn2 O8 Mn4 87.98(12) . . . no
Mn2 O8 C72 122.3(3) . . . no
Mn3 O8 Mn4 88.18(11) . . . no
Mn3 O8 C72 124.2(3) . . . no
Mn4 O8 C72 132.8(3) . . . no
Mn1 O9 C10 125.7(3) . . . no
Mn2 O11 C10 124.9(3) . . . no
Mn1 O13 C14 125.5(3) . . . no
Mn4 O15 C14 123.2(3) . . . no
Mn3 O17 C18 123.1(3) . . . no
Mn1 O19 C18 126.7(3) . . . no
Mn2 O21 C22 126.4(3) . . . no
Mn2 O25 C24 127.2(3) . . . no
Mn3 O38 C39 127.6(3) . . . no
Mn3 O42 C41 127.0(3) . . . no
Mn4 O55 C56 129.3(3) . . . no
Mn4 O59 C58 126.9(3) . . . no
O9 C10 O11 124.6(4) . . . no
O9 C10 C12 114.1(4) . . . no
O11 C10 C12 121.3(4) . . . no
O13 C14 O15 125.5(5) . . . no
O13 C14 C16 114.8(5) . . . no
O15 C14 C16 119.7(5) . . . no
O17 C18 O19 124.9(5) . . . no
O17 C18 C20 119.3(5) . . . no
O19 C18 C20 115.9(5) . . . no
O21 C22 C23 124.7(5) . . . no
O21 C22 C26 115.6(5) . . . no
C23 C22 C26 119.7(5) . . . no
C22 C23 C24 125.3(4) . . . no
O25 C24 C23 123.7(5) . . . no
O25 C24 C32 115.9(4) . . . no
C23 C24 C32 120.4(4) . . . no
C22 C26 C27 120.5(5) . . . no
C22 C26 C31 121.4(5) . . . no
C27 C26 C31 118.1(5) . . . no
C26 C27 C28 121.0(5) . . . no
C27 C28 C29 119.4(6) . . . no
C28 C29 C30 120.9(6) . . . no
C29 C30 C31 119.7(6) . . . no
C26 C31 C30 121.0(6) . . . no
C24 C32 C33 120.4(5) . . . no
C24 C32 C37 120.4(5) . . . no
C33 C32 C37 119.2(5) . . . no
C32 C33 C34 120.6(5) . . . no
C33 C34 C35 119.2(6) . . . no
C34 C35 C36 120.9(6) . . . no
C35 C36 C37 119.7(6) . . . no
C32 C37 C36 120.4(6) . . . no
O38 C39 C40 123.7(5) . . . no
O38 C39 C43 117.4(4) . . . no
C40 C39 C43 118.8(5) . . . no
C39 C40 C41 124.2(5) . . . no
O42 C41 C40 125.2(5) . . . no
O42 C41 C49 116.0(4) . . . no
C40 C41 C49 118.7(5) . . . no
C39 C43 C44 119.6(5) . . . no
C39 C43 C48 120.7(5) . . . no
C44 C43 C48 119.6(5) . . . no
C43 C44 C45 121.0(5) . . . no
C44 C45 C46 119.5(5) . . . no
C45 C46 C47 120.5(5) . . . no
C46 C47 C48 120.4(5) . . . no
C43 C48 C47 119.0(5) . . . no
C41 C49 C50 119.0(5) . . . no
C41 C49 C54 121.1(5) . . . no
C50 C49 C54 119.9(5) . . . no
C49 C50 C51 119.8(5) . . . no
C50 C51 C52 119.6(6) . . . no
C51 C52 C53 121.0(5) . . . no
C52 C53 C54 119.7(5) . . . no
C49 C54 C53 119.9(5) . . . no
O55 C56 C57 122.9(5) . . . no
O55 C56 C60 115.2(5) . . . no
C57 C56 C60 122.0(5) . . . no
C56 C57 C58 124.9(5) . . . no
O59 C58 C57 124.5(5) . . . no
O59 C58 C66 115.6(4) . . . no
C57 C58 C66 119.9(5) . . . no
C56 C60 C61 119.4(5) . . . no
C56 C60 C65 121.8(5) . . . no
C61 C60 C65 118.8(5) . . . no
C60 C61 C62 121.0(5) . . . no
C61 C62 C63 119.7(6) . . . no
C62 C63 C64 120.7(5) . . . no
C63 C64 C65 120.0(5) . . . no
C60 C65 C64 119.7(5) . . . no
C58 C66 C67 119.5(5) . . . no
C58 C66 C71 120.9(5) . . . no
C67 C66 C71 119.5(5) . . . no
C66 C67 C68 120.2(5) . . . no
C67 C68 C69 120.6(5) . . . no
C68 C69 C70 119.6(5) . . . no
C69 C70 C71 120.3(5) . . . no
C66 C71 C70 119.7(5) . . . no
O8 C72 O73 122.8(5) . . . no
O8 C72 C74 116.1(4) . . . no
O73 C72 C74 121.1(5) . . . no
C10 C12 H1 109.5(5) . . . no
C10 C12 H2 109.5(5) . . . no
C10 C12 H3 109.5(5) . . . no
H1 C12 H2 109.5(5) . . . no
H1 C12 H3 109.5(5) . . . no
H2 C12 H3 109.5(5) . . . no
C14 C16 H4 109.5(5) . . . no
C14 C16 H5 109.5(5) . . . no
C14 C16 H6 109.5(5) . . . no
H4 C16 H5 109.5(6) . . . no
H4 C16 H6 109.4(5) . . . no
H5 C16 H6 109.4(6) . . . no
C18 C20 H7 109.4(6) . . . no
C18 C20 H8 109.4(5) . . . no
C18 C20 H9 109.4(5) . . . no
H7 C20 H8 109.5(6) . . . no
H7 C20 H9 109.5(6) . . . no
H8 C20 H9 109.5(6) . . . no
C22 C23 H10 117.4(5) . . . no
C24 C23 H10 117.4(5) . . . no
C26 C27 H11 119.5(6) . . . no
C28 C27 H11 119.5(6) . . . no
C27 C28 H12 120.3(7) . . . no
C29 C28 H12 120.3(6) . . . no
C28 C29 H13 119.5(7) . . . no
C30 C29 H13 119.6(7) . . . no
C29 C30 H14 120.2(6) . . . no
C31 C30 H14 120.2(6) . . . no
C26 C31 H15 119.5(6) . . . no
C30 C31 H15 119.5(6) . . . no
C32 C33 H16 119.7(5) . . . no
C34 C33 H16 119.7(6) . . . no
C33 C34 H17 120.4(6) . . . no
C35 C34 H17 120.4(6) . . . no
C34 C35 H18 119.6(7) . . . no
C36 C35 H18 119.5(7) . . . no
C35 C36 H19 120.2(6) . . . no
C37 C36 H19 120.1(7) . . . no
C32 C37 H20 119.8(6) . . . no
C36 C37 H20 119.8(6) . . . no
C39 C40 H21 117.9(5) . . . no
C41 C40 H21 117.9(5) . . . no
C43 C44 H22 119.5(5) . . . no
C45 C44 H22 119.5(5) . . . no
C44 C45 H23 120.3(5) . . . no
C46 C45 H23 120.3(6) . . . no
C45 C46 H24 119.8(6) . . . no
C47 C46 H24 119.8(6) . . . no
C46 C47 H25 119.8(6) . . . no
C48 C47 H25 119.8(6) . . . no
C43 C48 H26 120.5(5) . . . no
C47 C48 H26 120.5(5) . . . no
C49 C50 H27 120.1(5) . . . no
C51 C50 H27 120.1(5) . . . no
C50 C51 H28 120.2(6) . . . no
C52 C51 H28 120.2(6) . . . no
C51 C52 H29 119.5(7) . . . no
C53 C52 H29 119.5(7) . . . no
C52 C53 H30 120.1(6) . . . no
C54 C53 H30 120.1(6) . . . no
C49 C54 H31 120.0(5) . . . no
C53 C54 H31 120.1(5) . . . no
C56 C57 H32 117.5(5) . . . no
C58 C57 H32 117.5(5) . . . no
C60 C61 H33 119.5(5) . . . no
C62 C61 H33 119.5(6) . . . no
C61 C62 H34 120.1(6) . . . no
C63 C62 H34 120.1(5) . . . no
C62 C63 H35 119.7(6) . . . no
C64 C63 H35 119.6(6) . . . no
C63 C64 H36 120.0(5) . . . no
C65 C64 H36 120.0(6) . . . no
C60 C65 H37 120.1(5) . . . no
C64 C65 H37 120.1(5) . . . no
C66 C67 H38 119.9(5) . . . no
C68 C67 H38 119.9(6) . . . no
C67 C68 H39 119.7(6) . . . no
C69 C68 H39 119.7(6) . . . no
C68 C69 H40 120.2(6) . . . no
C70 C69 H40 120.2(6) . . . no
C69 C70 H41 119.8(6) . . . no
C71 C70 H41 119.8(7) . . . no
C66 C71 H42 120.2(6) . . . no
C70 C71 H42 120.2(6) . . . no
C72 C74 H43 109.5(5) . . . no
C72 C74 H44 109.5(5) . . . no
C72 C74 H45 109.5(5) . . . no
H43 C74 H44 109.5(5) . . . no
H43 C74 H45 109.5(6) . . . no
H44 C74 H45 109.5(6) . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 Mn2 2.8113(10) . . no
C27 C28 1.389(8) . . no
Mn1 Mn3 2.7910(11) . . no
C28 C29 1.381(9) . . no
Mn1 Mn4 2.7941(11) . . no
C29 C30 1.374(9) . . no
Mn1 O5 1.866(3) . . no
C30 C31 1.371(8) . . no
Mn1 O6 1.860(3) . . no
C32 C33 1.373(8) . . no
Mn1 O7 1.876(3) . . no
C32 C37 1.411(7) . . no
Mn1 O9 1.923(3) . . no
C33 C34 1.386(8) . . no
Mn1 O13 1.961(3) . . no
C34 C35 1.399(10) . . no
Mn1 O19 1.941(3) . . no
C35 C36 1.366(10) . . no
Mn2 O5 1.936(3) . . no
C36 C37 1.377(8) . . no
Mn2 O7 1.954(3) . . no
C39 C40 1.398(7) . . no
Mn2 O8 2.281(3) . . no
C39 C43 1.473(7) . . no
Mn2 O11 2.173(3) . . no
C40 C41 1.392(7) . . no
Mn2 O21 1.918(3) . . no
C41 C49 1.487(7) . . no
Mn2 O25 1.914(3) . . no
C43 C44 1.390(7) . . no
Mn3 O5 1.935(3) . . no
C43 C48 1.399(7) . . no
Mn3 O6 1.924(3) . . no
C44 C45 1.383(8) . . no
Mn3 O8 2.297(4) . . no
C45 C46 1.379(8) . . no
Mn3 O17 2.141(3) . . no
C46 C47 1.387(8) . . no
Mn3 O38 1.926(3) . . no
C47 C48 1.398(8) . . no
Mn3 O42 1.912(3) . . no
C49 C50 1.387(7) . . no
Mn4 O6 1.936(3) . . no
C49 C54 1.386(8) . . no
Mn4 O7 1.914(3) . . no
C50 C51 1.387(8) . . no
Mn4 O8 2.320(3) . . no
C51 C52 1.375(9) . . no
Mn4 O15 2.154(3) . . no
C52 C53 1.372(9) . . no
Mn4 O55 1.913(3) . . no
C53 C54 1.385(7) . . no
Mn4 O59 1.932(3) . . no
C56 C57 1.396(7) . . no
O8 C72 1.305(6) . . no
C56 C60 1.485(7) . . no
O9 C10 1.302(6) . . no
C57 C58 1.396(7) . . no
O11 C10 1.247(6) . . no
C58 C66 1.482(7) . . no
O13 C14 1.273(6) . . no
C60 C61 1.383(8) . . no
O15 C14 1.252(6) . . no
C60 C65 1.397(8) . . no
O17 C18 1.250(6) . . no
C61 C62 1.381(7) . . no
O19 C18 1.297(6) . . no
C62 C63 1.363(8) . . no
O21 C22 1.302(6) . . no
C63 C64 1.379(8) . . no
O25 C24 1.301(6) . . no
C64 C65 1.386(7) . . no
O38 C39 1.293(6) . . no
C66 C67 1.392(8) . . no
O42 C41 1.287(6) . . no
C66 C71 1.394(8) . . no
O55 C56 1.287(6) . . no
C67 C68 1.378(8) . . no
O59 C58 1.296(6) . . no
C68 C69 1.375(8) . . no
O73 C72 1.216(6) . . no
C69 C70 1.392(9) . . no
C10 C12 1.484(7) . . no
C70 C71 1.387(8) . . no
C14 C16 1.515(7) . . no
C72 C74 1.528(7) . . no
C18 C20 1.489(8) . . no
C22 C23 1.377(7) . . no
C22 C26 1.473(7) . . no
C23 C24 1.391(7) . . no
C24 C32 1.471(7) . . no
C26 C27 1.383(8) . . no
C26 C31 1.410(8) . . no
C12 H1 0.950(5) . . no
C12 H2 0.950(5) . . no
C12 H3 0.950(5) . . no
C16 H4 0.950(6) . . no
C16 H5 0.950(6) . . no
C16 H6 0.950(6) . . no
C20 H7 0.950(6) . . no
C20 H8 0.950(6) . . no
C20 H9 0.950(6) . . no
C23 H10 0.950(5) . . no
C27 H11 0.950(6) . . no
C28 H12 0.950(7) . . no
C29 H13 0.950(6) . . no
C30 H14 0.950(6) . . no
C31 H15 0.950(6) . . no
C33 H16 0.950(5) . . no
C34 H17 0.950(7) . . no
C35 H18 0.950(6) . . no
C36 H19 0.950(6) . . no
C37 H20 0.950(6) . . no
C40 H21 0.950(5) . . no
C44 H22 0.950(5) . . no
C45 H23 0.950(5) . . no
C46 H24 0.950(5) . . no
C47 H25 0.950(5) . . no
C48 H26 0.950(5) . . no
C50 H27 0.950(6) . . no
C51 H28 0.950(6) . . no
C52 H29 0.950(6) . . no
C53 H30 0.950(6) . . no
C54 H31 0.950(5) . . no
C57 H32 0.950(5) . . no
C61 H33 0.950(5) . . no
C62 H34 0.950(6) . . no
C63 H35 0.950(5) . . no
C64 H36 0.950(6) . . no
C65 H37 0.950(6) . . no
C67 H38 0.950(5) . . no
C68 H39 0.950(6) . . no
C69 H40 0.950(6) . . no
C70 H41 0.950(6) . . no
C71 H42 0.950(6) . . no
C74 H43 0.950(6) . . no
C74 H44 0.950(6) . . no
C74 H45 0.950(5) . . no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139134052
