#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:41:37 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180273 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/59/7115975.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_7115975
loop_
_publ_author_name
'Constantina Papatriantafyllopoulou'
'Sotiris Zartilas'
'Manolis J. Manos'
'Celine Pichon'
'Rodolphe Clerac'
'Anastasios J. Tasiopoulos'
_publ_section_title
;
 A single-chain magnet based on linear [MnIII2MnII] units
;
_journal_name_full               Chem.Commun.
_journal_page_first              14873
_journal_paper_doi               10.1039/C4cc05687F
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C20 H40 Mn3 O12'
_chemical_formula_sum            'C20 H40 Mn3 O12'
_chemical_formula_weight         637.34
_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                102.916(11)
_cell_angle_beta                 91.393(9)
_cell_angle_gamma                111.202(10)
_cell_formula_units_Z            2
_cell_length_a                   9.0326(8)
_cell_length_b                   9.2075(12)
_cell_length_c                   17.277(2)
_cell_measurement_reflns_used    2774
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.6088
_cell_measurement_theta_min      5.2837
_cell_volume                     1297.0(3)
_computing_cell_refinement       'CrysAlis RED'
_computing_data_collection       'CrysAlis CCD'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
;
 DIAMOND (Brandenburg, 2006)
 MERCURY (Bruno et al. 2002)
;
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7567
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.00
_diffrn_reflns_theta_min         5.29
_exptl_absorpt_coefficient_mu    12.224
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             662
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4585
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0476
_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)+(0.0783P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1410
_reflns_number_gt                3361
_reflns_number_total             4585
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc05687f2.cif
_cod_data_source_block           shelxl
_cod_database_code               7115975
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
Mn1 Mn -0.25195(7) 0.47674(8) 0.24770(4) 0.01999(18) Uani 1 1 d .
Mn2 Mn 0.09908(7) 0.49366(7) 0.24511(4) 0.01675(17) Uani 1 1 d .
Mn3 Mn 0.40599(7) 0.45923(7) 0.25126(4) 0.01728(18) Uani 1 1 d .
O1 O -0.0182(3) 0.5789(3) 0.31700(16) 0.0206(6) Uani 1 1 d .
O2 O 0.2920(3) 0.5730(3) 0.31580(16) 0.0170(5) Uani 1 1 d .
O3 O 0.5783(3) 0.5157(3) 0.32894(17) 0.0215(6) Uani 1 1 d .
O4 O -0.0837(3) 0.4164(4) 0.17113(17) 0.0239(6) Uani 1 1 d .
O5 O 0.2294(3) 0.4171(3) 0.17433(16) 0.0180(5) Uani 1 1 d .
O6 O 0.5118(3) 0.3490(3) 0.18302(17) 0.0210(6) Uani 1 1 d .
O7 O 0.0222(3) 0.2606(3) 0.28773(18) 0.0215(6) Uani 1 1 d .
O8 O 0.2614(3) 0.2400(4) 0.29045(19) 0.0253(6) Uani 1 1 d .
O9 O -0.2762(4) 0.2602(4) 0.2902(3) 0.0409(9) Uani 1 1 d D
H9 H -0.197(5) 0.235(9) 0.291(4) 0.061 Uiso 1 1 d D
O10 O 0.2293(4) 0.7318(4) 0.2073(2) 0.0333(7) Uani 1 1 d D
H10 H 0.322(3) 0.739(8) 0.201(4) 0.050 Uiso 1 1 d D
O11 O 0.5284(3) 0.6941(4) 0.20994(18) 0.0248(6) Uani 1 1 d .
O12 O -0.2256(3) 0.6863(4) 0.2066(2) 0.0287(7) Uani 1 1 d .
C1 C 0.0252(5) 0.6373(6) 0.4005(3) 0.0280(9) Uani 1 1 d .
H1A H -0.0688 0.5953 0.4270 0.034 Uiso 1 1 calc R
H1B H 0.0592 0.7535 0.4140 0.034 Uiso 1 1 calc R
C2 C 0.1577(5) 0.5940(6) 0.4332(3) 0.0291(9) Uani 1 1 d .
H2A H 0.1203 0.4778 0.4227 0.035 Uiso 1 1 calc R
H2B H 0.1759 0.6366 0.4907 0.035 Uiso 1 1 calc R
C3 C 0.3188(5) 0.6547(5) 0.3994(2) 0.0223(8) Uani 1 1 d .
C4 C 0.4413(6) 0.6103(6) 0.4396(3) 0.0323(10) Uani 1 1 d .
H4A H 0.3924 0.4980 0.4405 0.039 Uiso 1 1 calc R
H4B H 0.4681 0.6733 0.4947 0.039 Uiso 1 1 calc R
C5 C 0.5982(5) 0.6355(6) 0.4005(3) 0.0305(10) Uani 1 1 d .
H5A H 0.6361 0.7403 0.3888 0.037 Uiso 1 1 calc R
H5B H 0.6789 0.6343 0.4381 0.037 Uiso 1 1 calc R
C6 C 0.3734(6) 0.8356(6) 0.4064(3) 0.0366(11) Uani 1 1 d .
H6A H 0.2915 0.8570 0.3801 0.055 Uiso 1 1 calc R
H6B H 0.4697 0.8709 0.3816 0.055 Uiso 1 1 calc R
H6C H 0.3933 0.8924 0.4618 0.055 Uiso 1 1 calc R
C7 C -0.0848(5) 0.3498(5) 0.0894(3) 0.0261(9) Uani 1 1 d .
H7A H -0.0433 0.4366 0.0630 0.031 Uiso 1 1 calc R
H7B H -0.1944 0.2864 0.0662 0.031 Uiso 1 1 calc R
C8 C 0.0137(5) 0.2432(5) 0.0726(3) 0.0269(9) Uani 1 1 d .
H8A H -0.0218 0.1629 0.1032 0.032 Uiso 1 1 calc R
H8B H -0.0099 0.1868 0.0165 0.032 Uiso 1 1 calc R
C9 C 0.1957(5) 0.3301(5) 0.0920(2) 0.0185(8) Uani 1 1 d .
C10 C 0.2731(5) 0.2052(5) 0.0821(3) 0.0255(9) Uani 1 1 d .
H10A H 0.2457 0.1405 0.0273 0.031 Uiso 1 1 calc R
H10B H 0.2272 0.1342 0.1165 0.031 Uiso 1 1 calc R
C11 C 0.4566(5) 0.2741(6) 0.1015(3) 0.0273(9) Uani 1 1 d .
H11A H 0.4950 0.1876 0.0848 0.033 Uiso 1 1 calc R
H11B H 0.5026 0.3520 0.0704 0.033 Uiso 1 1 calc R
C12 C 0.2643(5) 0.4488(5) 0.0399(3) 0.0274(9) Uani 1 1 d .
H12A H 0.2138 0.5257 0.0476 0.041 Uiso 1 1 calc R
H12B H 0.2445 0.3910 -0.0153 0.041 Uiso 1 1 calc R
H12C H 0.3774 0.5038 0.0550 0.041 Uiso 1 1 calc R
C13 C 0.1187(5) 0.1979(5) 0.3045(3) 0.0225(8) Uani 1 1 d .
C14 C 0.0594(6) 0.0603(6) 0.3458(3) 0.0359(11) Uani 1 1 d .
H14A H 0.0223 -0.0403 0.3049 0.043 Uiso 1 1 calc R
H14B H 0.1497 0.0631 0.3784 0.043 Uiso 1 1 calc R
C15 C -0.0698(8) 0.0591(7) 0.3968(4) 0.0510(15) Uani 1 1 d .
H15A H -0.0975 -0.0323 0.4194 0.076 Uiso 1 1 calc R
H15B H -0.1618 0.0528 0.3652 0.076 Uiso 1 1 calc R
H15C H -0.0339 0.1560 0.4391 0.076 Uiso 1 1 calc R
C16 C 0.6703(5) 0.7434(5) 0.1938(3) 0.0231(8) Uani 1 1 d .
C17 C 0.7283(5) 0.8867(5) 0.1556(3) 0.0268(9) Uani 1 1 d .
H17A H 0.7948 0.9813 0.1963 0.032 Uiso 1 1 calc R
H17B H 0.7949 0.8656 0.1149 0.032 Uiso 1 1 calc R
C18 C 0.5973(5) 0.9246(5) 0.1180(3) 0.0291(9) Uani 1 1 d .
H18A H 0.6447 1.0155 0.0960 0.044 Uiso 1 1 calc R
H18B H 0.5320 0.9488 0.1580 0.044 Uiso 1 1 calc R
H18C H 0.5325 0.8332 0.0763 0.044 Uiso 1 1 calc R
C19 C -0.4023(5) 0.1583(5) 0.3237(3) 0.0286(9) Uani 1 1 d .
H19A H -0.3727 0.0747 0.3355 0.043 Uiso 1 1 calc R
H19B H -0.4972 0.1111 0.2862 0.043 Uiso 1 1 calc R
H19C H -0.4222 0.2201 0.3720 0.043 Uiso 1 1 calc R
C20 C 0.1802(6) 0.8249(6) 0.1658(3) 0.0325(10) Uani 1 1 d .
H20A H 0.2713 0.9169 0.1621 0.049 Uiso 1 1 calc R
H20B H 0.1041 0.8601 0.1941 0.049 Uiso 1 1 calc R
H20C H 0.1317 0.7613 0.1131 0.049 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 '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
O12 Mn1 O6 91.59(12) . 1_455
O12 Mn1 O1 95.26(11) . .
O6 Mn1 O1 173.15(11) 1_455 .
O12 Mn1 O3 92.65(11) . 1_455
O6 Mn1 O3 72.71(11) 1_455 1_455
O1 Mn1 O3 107.12(11) . 1_455
O12 Mn1 O4 93.29(12) . .
O6 Mn1 O4 107.40(11) 1_455 .
O1 Mn1 O4 72.02(11) . .
O3 Mn1 O4 174.05(11) 1_455 .
O12 Mn1 O9 179.32(11) . .
O6 Mn1 O9 88.95(13) 1_455 .
O1 Mn1 O9 84.20(12) . .
O3 Mn1 O9 87.91(12) 1_455 .
O4 Mn1 O9 86.15(12) . .
O12 Mn1 Mn3 81.37(8) . 1_455
O6 Mn1 Mn3 38.01(7) 1_455 1_455
O1 Mn1 Mn3 143.62(8) . 1_455
O3 Mn1 Mn3 37.64(8) 1_455 1_455
O4 Mn1 Mn3 144.08(8) . 1_455
O9 Mn1 Mn3 99.31(8) . 1_455
O12 Mn1 Mn2 98.97(8) . .
O6 Mn1 Mn2 142.12(8) 1_455 .
O1 Mn1 Mn2 36.17(7) . .
O3 Mn1 Mn2 142.04(8) 1_455 .
O4 Mn1 Mn2 36.18(8) . .
O9 Mn1 Mn2 80.34(8) . .
Mn3 Mn1 Mn2 179.59(3) 1_455 .
O4 Mn2 O1 86.11(12) . .
O4 Mn2 O2 176.94(12) . .
O1 Mn2 O2 96.56(12) . .
O4 Mn2 O5 96.49(12) . .
O1 Mn2 O5 176.77(13) . .
O2 Mn2 O5 80.79(11) . .
O4 Mn2 O7 92.88(12) . .
O1 Mn2 O7 92.04(12) . .
O2 Mn2 O7 88.52(11) . .
O5 Mn2 O7 89.74(11) . .
O4 Mn2 O10 96.90(13) . .
O1 Mn2 O10 94.95(12) . .
O2 Mn2 O10 81.42(12) . .
O5 Mn2 O10 82.86(12) . .
O7 Mn2 O10 168.33(11) . .
O4 Mn2 Mn3 136.52(9) . .
O1 Mn2 Mn3 136.91(9) . .
O2 Mn2 Mn3 41.04(8) . .
O5 Mn2 Mn3 40.79(8) . .
O7 Mn2 Mn3 81.71(7) . .
O10 Mn2 Mn3 86.81(8) . .
O4 Mn2 Mn1 43.39(9) . .
O1 Mn2 Mn1 43.14(9) . .
O2 Mn2 Mn1 139.43(8) . .
O5 Mn2 Mn1 139.65(9) . .
O7 Mn2 Mn1 88.62(7) . .
O10 Mn2 Mn1 102.86(8) . .
Mn3 Mn2 Mn1 170.33(3) . .
O3 Mn3 O6 86.35(12) . .
O3 Mn3 O5 175.77(12) . .
O6 Mn3 O5 96.89(12) . .
O3 Mn3 O2 96.55(12) . .
O6 Mn3 O2 176.80(12) . .
O5 Mn3 O2 80.15(11) . .
O3 Mn3 O8 93.39(12) . .
O6 Mn3 O8 92.86(12) . .
O5 Mn3 O8 89.17(11) . .
O2 Mn3 O8 88.33(11) . .
O3 Mn3 O11 91.49(12) . .
O6 Mn3 O11 92.39(12) . .
O5 Mn3 O11 85.67(11) . .
O2 Mn3 O11 86.19(11) . .
O8 Mn3 O11 173.05(10) . .
O3 Mn3 Mn2 136.51(9) . .
O6 Mn3 Mn2 136.78(9) . .
O5 Mn3 Mn2 40.67(8) . .
O2 Mn3 Mn2 40.52(8) . .
O8 Mn3 Mn2 81.31(8) . .
O11 Mn3 Mn2 91.74(8) . .
O3 Mn3 Mn1 45.24(9) . 1_655
O6 Mn3 Mn1 44.89(9) . 1_655
O5 Mn3 Mn1 136.72(8) . 1_655
O2 Mn3 Mn1 137.30(9) . 1_655
O8 Mn3 Mn1 108.70(8) . 1_655
O11 Mn3 Mn1 78.25(8) . 1_655
Mn2 Mn3 Mn1 169.99(3) . 1_655
C1 O1 Mn2 124.9(2) . .
C1 O1 Mn1 130.3(2) . .
Mn2 O1 Mn1 100.69(13) . .
C3 O2 Mn2 127.9(2) . .
C3 O2 Mn3 131.5(2) . .
Mn2 O2 Mn3 98.45(13) . .
C5 O3 Mn3 120.1(2) . .
C5 O3 Mn1 131.4(2) . 1_655
Mn3 O3 Mn1 97.12(12) . 1_655
C7 O4 Mn2 122.9(2) . .
C7 O4 Mn1 136.5(2) . .
Mn2 O4 Mn1 100.43(13) . .
C9 O5 Mn2 131.0(2) . .
C9 O5 Mn3 129.7(2) . .
Mn2 O5 Mn3 98.54(13) . .
C11 O6 Mn3 123.2(2) . .
C11 O6 Mn1 132.9(2) . 1_655
Mn3 O6 Mn1 97.10(12) . 1_655
C13 O7 Mn2 123.4(3) . .
C13 O8 Mn3 127.5(3) . .
C19 O9 Mn1 131.5(3) . .
C19 O9 H9 111(5) . .
Mn1 O9 H9 117(5) . .
C20 O10 Mn2 134.6(3) . .
C20 O10 H10 112(5) . .
Mn2 O10 H10 108(5) . .
C16 O11 Mn3 124.4(3) . .
C16 O12 Mn1 129.4(3) 1_455 .
O1 C1 C2 114.9(3) . .
O1 C1 H1A 108.5 . .
C2 C1 H1A 108.5 . .
O1 C1 H1B 108.5 . .
C2 C1 H1B 108.5 . .
H1A C1 H1B 107.5 . .
C1 C2 C3 116.1(4) . .
C1 C2 H2A 108.3 . .
C3 C2 H2A 108.3 . .
C1 C2 H2B 108.3 . .
C3 C2 H2B 108.3 . .
H2A C2 H2B 107.4 . .
O2 C3 C4 107.9(3) . .
O2 C3 C6 108.2(3) . .
C4 C3 C6 113.0(4) . .
O2 C3 C2 106.9(3) . .
C4 C3 C2 110.6(4) . .
C6 C3 C2 110.1(4) . .
C3 C4 C5 115.8(4) . .
C3 C4 H4A 108.3 . .
C5 C4 H4A 108.3 . .
C3 C4 H4B 108.3 . .
C5 C4 H4B 108.3 . .
H4A C4 H4B 107.4 . .
O3 C5 C4 112.6(4) . .
O3 C5 H5A 109.1 . .
C4 C5 H5A 109.1 . .
O3 C5 H5B 109.1 . .
C4 C5 H5B 109.1 . .
H5A C5 H5B 107.8 . .
C3 C6 H6A 109.5 . .
C3 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C3 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
O4 C7 C8 114.0(3) . .
O4 C7 H7A 108.8 . .
C8 C7 H7A 108.8 . .
O4 C7 H7B 108.8 . .
C8 C7 H7B 108.8 . .
H7A C7 H7B 107.6 . .
C9 C8 C7 116.1(4) . .
C9 C8 H8A 108.3 . .
C7 C8 H8A 108.3 . .
C9 C8 H8B 108.3 . .
C7 C8 H8B 108.3 . .
H8A C8 H8B 107.4 . .
O5 C9 C10 107.4(3) . .
O5 C9 C8 108.0(3) . .
C10 C9 C8 109.2(3) . .
O5 C9 C12 109.0(3) . .
C10 C9 C12 111.5(3) . .
C8 C9 C12 111.7(3) . .
C9 C10 C11 115.4(4) . .
C9 C10 H10A 108.4 . .
C11 C10 H10A 108.4 . .
C9 C10 H10B 108.4 . .
C11 C10 H10B 108.4 . .
H10A C10 H10B 107.5 . .
O6 C11 C10 114.3(3) . .
O6 C11 H11A 108.7 . .
C10 C11 H11A 108.7 . .
O6 C11 H11B 108.7 . .
C10 C11 H11B 108.7 . .
H11A C11 H11B 107.6 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O8 C13 O7 125.3(4) . .
O8 C13 C14 116.2(4) . .
O7 C13 C14 118.5(4) . .
C15 C14 C13 116.7(4) . .
C15 C14 H14A 108.1 . .
C13 C14 H14A 108.1 . .
C15 C14 H14B 108.1 . .
C13 C14 H14B 108.1 . .
H14A C14 H14B 107.3 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O11 C16 O12 126.1(4) . 1_655
O11 C16 C17 118.8(4) . .
O12 C16 C17 115.1(4) 1_655 .
C18 C17 C16 115.4(4) . .
C18 C17 H17A 108.4 . .
C16 C17 H17A 108.4 . .
C18 C17 H17B 108.4 . .
C16 C17 H17B 108.4 . .
H17A C17 H17B 107.5 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O9 C19 H19A 109.5 . .
O9 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
O9 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O10 C20 H20A 109.5 . .
O10 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
O10 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O12 2.139(3) .
Mn1 O6 2.161(3) 1_455
Mn1 O1 2.171(3) .
Mn1 O3 2.174(3) 1_455
Mn1 O4 2.179(3) .
Mn1 O9 2.216(3) .
Mn1 Mn3 3.0380(9) 1_455
Mn1 Mn2 3.1196(9) .
Mn2 O4 1.873(3) .
Mn2 O1 1.874(3) .
Mn2 O2 1.907(3) .
Mn2 O5 1.914(3) .
Mn2 O7 2.299(3) .
Mn2 O10 2.330(3) .
Mn2 Mn3 2.9040(8) .
Mn3 O3 1.870(3) .
Mn3 O6 1.885(3) .
Mn3 O5 1.918(3) .
Mn3 O2 1.928(3) .
Mn3 O8 2.233(3) .
Mn3 O11 2.326(3) .
Mn3 Mn1 3.0380(9) 1_655
O1 C1 1.413(5) .
O2 C3 1.441(5) .
O3 C5 1.419(5) .
O3 Mn1 2.174(3) 1_655
O4 C7 1.406(5) .
O5 C9 1.432(5) .
O6 C11 1.411(5) .
O6 Mn1 2.160(3) 1_655
O7 C13 1.265(5) .
O8 C13 1.252(5) .
O9 C19 1.419(5) .
O9 H9 0.828(10) .
O10 C20 1.407(5) .
O10 H10 0.829(10) .
O11 C16 1.257(5) .
O12 C16 1.268(5) 1_455
C1 C2 1.524(6) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C3 1.538(6) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.514(6) .
C3 C6 1.532(6) .
C4 C5 1.548(6) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 C8 1.535(6) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.536(5) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.530(5) .
C9 C12 1.537(5) .
C10 C11 1.542(6) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C14 1.527(6) .
C14 C15 1.478(7) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 O12 1.268(5) 1_655
C16 C17 1.535(5) .
C17 C18 1.518(6) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
