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#$Date: 2025-08-22 00:24:23 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301857 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/50/7115028.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_7115028
loop_
_publ_author_name
'Bond, Andrew D.'
'Layfield, Richard A.'
'MacAllister, Judith A.'
'Rawson, Jeremy M.'
'Wright, Dominic S.'
'McPartlin, Mary'
_publ_section_title
;
 The first observation of the [Cp3Mn]-- anion; structures of hexagonal
 [(η2-Cp)3MnK·1.5thf] and ion-separated
 [(η2-Cp)3Mn]2[Mg(thf)6]·2thf
;
_journal_issue                   19
_journal_name_full               'Chemical Communications'
_journal_page_first              1956
_journal_paper_doi               10.1039/b106366a
_journal_year                    2001
_chemical_formula_moiety         '(Mn (C5 H5)3)2, Mg (C4 H8 O)6, (C4 H8 O)2'
_chemical_formula_sum            'C62 H94 Mg Mn2 O8'
_chemical_formula_weight         1101.56
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.560(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.0027(9)
_cell_length_b                   10.7118(6)
_cell_length_c                   24.0194(10)
_cell_measurement_reflns_used    12535
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.00
_cell_volume                     5940.7(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 1997)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.860
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_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  0.0736
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18733
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_T_max  1.071
_exptl_absorpt_correction_T_min  0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav Blessing (1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.045
_refine_diff_density_min         -1.355
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4500
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0778
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1312P)²+17.8103P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2092
_refine_ls_wR_factor_ref         0.2314
_reflns_number_gt                3374
_reflns_number_total             4500
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b106366a.txt
_cod_data_source_block           dw0117
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7115028
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_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 0.09856(3) 0.76645(7) 0.13376(3) 0.0465(3) Uani 1 1 d .
Mg1 Mg 0.2500 1.2500 0.0000 0.0328(5) Uani 1 2 d S
O1 O 0.19196(12) 1.2080(3) 0.04098(13) 0.0391(7) Uani 1 1 d .
O2 O 0.29485(12) 1.3752(3) 0.07017(13) 0.0384(7) Uani 1 1 d .
O3 O 0.30290(13) 1.1018(3) 0.04765(13) 0.0400(8) Uani 1 1 d .
C1 C -0.0024(2) 0.7358(6) 0.0999(3) 0.0642(16) Uani 1 1 d .
H1 H -0.0057 0.6544 0.0832 0.077 Uiso 1 1 calc R
C2 C 0.0071(2) 0.8474(6) 0.0737(3) 0.0663(16) Uani 1 1 d .
H2 H 0.0110 0.8545 0.0360 0.080 Uiso 1 1 calc R
C3 C 0.0099(2) 0.9449(6) 0.1130(3) 0.0692(17) Uani 1 1 d .
H3 H 0.0164 1.0303 0.1069 0.083 Uiso 1 1 calc R
C4 C 0.0017(2) 0.8962(7) 0.1623(3) 0.0761(19) Uani 1 1 d .
H4 H 0.0014 0.9429 0.1958 0.091 Uiso 1 1 calc R
C5 C -0.0061(2) 0.7671(7) 0.1551(3) 0.0709(18) Uani 1 1 d .
H5 H -0.0127 0.7110 0.1824 0.085 Uiso 1 1 calc R
C6 C 0.1521(2) 0.8718(5) 0.2240(2) 0.0541(14) Uani 1 1 d .
H6 H 0.1271 0.9422 0.2156 0.065 Uiso 1 1 calc R
C7 C 0.1405(2) 0.7508(5) 0.2405(2) 0.0532(14) Uani 1 1 d .
H7 H 0.1060 0.7253 0.2451 0.064 Uiso 1 1 calc R
C8 C 0.1877(3) 0.6772(6) 0.2487(3) 0.0649(16) Uani 1 1 d .
H8 H 0.1912 0.5914 0.2596 0.078 Uiso 1 1 calc R
C9 C 0.2294(3) 0.7474(7) 0.2385(3) 0.0720(19) Uani 1 1 d .
H9 H 0.2665 0.7190 0.2418 0.086 Uiso 1 1 calc R
C10 C 0.2072(3) 0.8679(7) 0.2225(3) 0.0695(17) Uani 1 1 d .
H10 H 0.2264 0.9354 0.2124 0.083 Uiso 1 1 calc R
C11 C 0.1565(3) 0.7339(6) 0.0756(3) 0.0707(18) Uani 1 1 d .
H11 H 0.1892 0.7834 0.0979 0.085 Uiso 1 1 calc R
C12 C 0.1142(4) 0.7623(6) 0.0198(4) 0.082(2) Uani 1 1 d .
H12 H 0.1130 0.8355 -0.0030 0.098 Uiso 1 1 calc R
C13 C 0.0741(3) 0.6659(8) 0.0027(3) 0.079(2) Uani 1 1 d .
H13 H 0.0408 0.6618 -0.0338 0.094 Uiso 1 1 calc R
C14 C 0.0907(3) 0.5775(6) 0.0474(3) 0.0687(16) Uani 1 1 d .
H14 H 0.0707 0.5020 0.0472 0.082 Uiso 1 1 calc R
C15 C 0.1413(3) 0.6165(6) 0.0928(3) 0.0688(17) Uani 1 1 d .
H15 H 0.1623 0.5727 0.1291 0.083 Uiso 1 1 calc R
C16 C 0.1360(2) 1.2700(5) 0.0276(2) 0.0493(13) Uani 1 1 d .
H16A H 0.1073 1.2418 -0.0117 0.059 Uiso 1 1 calc R
H16B H 0.1402 1.3617 0.0265 0.059 Uiso 1 1 calc R
C17 C 0.1180(3) 1.2336(8) 0.0770(4) 0.097(3) Uani 1 1 d .
H17A H 0.1301 1.2976 0.1092 0.117 Uiso 1 1 calc R
H17B H 0.0754 1.2244 0.0618 0.117 Uiso 1 1 calc R
C18 C 0.1456(3) 1.1176(7) 0.0996(4) 0.098(3) Uani 1 1 d .
H18A H 0.1204 1.0472 0.0783 0.118 Uiso 1 1 calc R
H18B H 0.1539 1.1101 0.1432 0.118 Uiso 1 1 calc R
C19 C 0.2009(2) 1.1165(5) 0.0888(2) 0.0524(13) Uani 1 1 d .
H19A H 0.2341 1.1404 0.1258 0.063 Uiso 1 1 calc R
H19B H 0.2082 1.0326 0.0759 0.063 Uiso 1 1 calc R
C20 C 0.3478(2) 1.4441(5) 0.0781(2) 0.0488(12) Uani 1 1 d .
H20A H 0.3418 1.4979 0.0427 0.059 Uiso 1 1 calc R
H20B H 0.3800 1.3856 0.0831 0.059 Uiso 1 1 calc R
C21 C 0.3613(2) 1.5223(5) 0.1341(2) 0.0558(14) Uani 1 1 d .
H21A H 0.3794 1.6025 0.1305 0.067 Uiso 1 1 calc R
H21B H 0.3876 1.4774 0.1703 0.067 Uiso 1 1 calc R
C22 C 0.3027(2) 1.5432(5) 0.1370(2) 0.0517(13) Uani 1 1 d .
H22A H 0.2814 1.6115 0.1097 0.062 Uiso 1 1 calc R
H22B H 0.3063 1.5626 0.1786 0.062 Uiso 1 1 calc R
C23 C 0.2735(2) 1.4186(5) 0.1162(2) 0.0445(11) Uani 1 1 d .
H23A H 0.2841 1.3589 0.1502 0.053 Uiso 1 1 calc R
H23B H 0.2308 1.4282 0.0986 0.053 Uiso 1 1 calc R
C24 C 0.2977(2) 0.9698(4) 0.0308(2) 0.0509(13) Uani 1 1 d .
H24A H 0.3133 0.9545 -0.0008 0.061 Uiso 1 1 calc R
H24B H 0.2567 0.9430 0.0154 0.061 Uiso 1 1 calc R
C25 C 0.3326(3) 0.9007(5) 0.0878(3) 0.0642(16) Uani 1 1 d .
H25A H 0.3475 0.8205 0.0790 0.077 Uiso 1 1 calc R
H25B H 0.3097 0.8847 0.1127 0.077 Uiso 1 1 calc R
C26 C 0.3814(3) 0.9924(6) 0.1183(3) 0.0712(17) Uani 1 1 d .
H26A H 0.4000 0.9761 0.1621 0.085 Uiso 1 1 calc R
H26B H 0.4111 0.9884 0.1004 0.085 Uiso 1 1 calc R
C27 C 0.3512(2) 1.1148(5) 0.1060(2) 0.0510(13) Uani 1 1 d .
H27A H 0.3367 1.1351 0.1380 0.061 Uiso 1 1 calc R
H27B H 0.3777 1.1819 0.1044 0.061 Uiso 1 1 calc R
O100 O 0.6104(4) 0.7810(8) 0.2564(4) 0.1641(19) Uiso 1 1 d D
C101 C 0.6077(5) 0.8944(11) 0.2239(6) 0.1641(19) Uiso 1 1 d D
H10A H 0.6310 0.8870 0.1987 0.197 Uiso 1 1 calc R
H10B H 0.6228 0.9651 0.2521 0.197 Uiso 1 1 calc R
C102 C 0.5465(5) 0.9142(11) 0.1858(6) 0.1641(19) Uiso 1 1 d D
H10C H 0.5427 0.9534 0.1471 0.197 Uiso 1 1 calc R
H10D H 0.5282 0.9697 0.2064 0.197 Uiso 1 1 calc R
C103 C 0.5179(6) 0.7875(11) 0.1748(6) 0.1641(19) Uiso 1 1 d D
H10E H 0.4831 0.7870 0.1850 0.197 Uiso 1 1 calc R
H10F H 0.5068 0.7612 0.1323 0.197 Uiso 1 1 calc R
C104 C 0.5649(5) 0.7052(11) 0.2169(6) 0.1641(19) Uiso 1 1 d D
H10G H 0.5489 0.6523 0.2406 0.197 Uiso 1 1 calc R
H10H H 0.5800 0.6497 0.1934 0.197 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 0.0033 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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
C15 Mn1 C2 119.2(2) . .
C15 Mn1 C6 121.7(2) . .
C2 Mn1 C6 117.6(2) . .
C15 Mn1 C1 111.1(2) . .
C2 Mn1 C1 34.9(2) . .
C6 Mn1 C1 122.6(2) . .
C15 Mn1 C7 108.7(2) . .
C2 Mn1 C7 127.6(2) . .
C6 Mn1 C7 34.90(18) . .
C1 Mn1 C7 109.4(2) . .
C15 Mn1 C11 34.9(2) . .
C2 Mn1 C11 111.1(2) . .
C6 Mn1 C11 110.5(2) . .
C1 Mn1 C11 125.8(2) . .
C7 Mn1 C11 120.4(2) . .
O1 Mg1 O1 180.00(8) 7_575 .
O1 Mg1 O3 90.77(12) 7_575 .
O1 Mg1 O3 89.23(12) . .
O1 Mg1 O3 89.23(12) 7_575 7_575
O1 Mg1 O3 90.77(12) . 7_575
O3 Mg1 O3 180.000(1) . 7_575
O1 Mg1 O2 90.74(12) 7_575 7_575
O1 Mg1 O2 89.26(12) . 7_575
O3 Mg1 O2 89.15(12) . 7_575
O3 Mg1 O2 90.85(12) 7_575 7_575
O1 Mg1 O2 89.26(12) 7_575 .
O1 Mg1 O2 90.74(12) . .
O3 Mg1 O2 90.85(12) . .
O3 Mg1 O2 89.15(12) 7_575 .
O2 Mg1 O2 180.00(14) 7_575 .
C19 O1 C16 108.7(3) . .
C19 O1 Mg1 126.2(3) . .
C16 O1 Mg1 125.1(3) . .
C20 O2 C23 108.2(3) . .
C20 O2 Mg1 127.1(3) . .
C23 O2 Mg1 124.4(2) . .
C24 O3 C27 108.1(3) . .
C24 O3 Mg1 127.5(3) . .
C27 O3 Mg1 124.4(3) . .
C5 C1 C2 107.6(6) . .
C5 C1 Mn1 95.2(4) . .
C2 C1 Mn1 72.2(3) . .
C5 C1 H1 126.2 . .
C2 C1 H1 126.2 . .
Mn1 C1 H1 100.5 . .
C3 C2 C1 107.9(6) . .
C3 C2 Mn1 94.4(4) . .
C1 C2 Mn1 72.9(3) . .
C3 C2 H2 126.0 . .
C1 C2 H2 126.0 . .
Mn1 C2 H2 100.6 . .
C4 C3 C2 108.2(6) . .
C4 C3 H3 125.9 . .
C2 C3 H3 125.9 . .
C3 C4 C5 109.2(6) . .
C3 C4 H4 125.4 . .
C5 C4 H4 125.4 . .
C4 C5 C1 107.2(6) . .
C4 C5 H5 126.4 . .
C1 C5 H5 126.4 . .
C10 C6 C7 106.9(5) . .
C10 C6 Mn1 100.4(4) . .
C7 C6 Mn1 73.4(3) . .
C10 C6 H6 126.6 . .
C7 C6 H6 126.6 . .
Mn1 C6 H6 95.1 . .
C8 C7 C6 108.0(5) . .
C8 C7 Mn1 101.2(4) . .
C6 C7 Mn1 71.7(3) . .
C8 C7 H7 126.0 . .
C6 C7 H7 126.0 . .
Mn1 C7 H7 95.8 . .
C7 C8 C9 109.2(6) . .
C7 C8 H8 125.4 . .
C9 C8 H8 125.4 . .
C8 C9 C10 107.6(6) . .
C8 C9 H9 126.2 . .
C10 C9 H9 126.2 . .
C6 C10 C9 108.3(6) . .
C6 C10 H10 125.8 . .
C9 C10 H10 125.8 . .
C12 C11 C15 106.7(6) . .
C12 C11 Mn1 97.2(4) . .
C15 C11 Mn1 70.7(3) . .
C12 C11 H11 126.6 . .
C15 C11 H11 126.6 . .
Mn1 C11 H11 99.9 . .
C11 C12 C13 108.6(6) . .
C11 C12 H12 125.7 . .
C13 C12 H12 125.7 . .
C14 C13 C12 108.3(6) . .
C14 C13 H13 125.8 . .
C12 C13 H13 125.8 . .
C13 C14 C15 108.6(6) . .
C13 C14 H14 125.7 . .
C15 C14 H14 125.7 . .
C14 C15 C11 107.7(6) . .
C14 C15 Mn1 96.4(4) . .
C11 C15 Mn1 74.4(3) . .
C14 C15 H15 126.2 . .
C11 C15 H15 126.2 . .
Mn1 C15 H15 97.7 . .
O1 C16 C17 105.3(4) . .
O1 C16 H16A 110.7 . .
C17 C16 H16A 110.7 . .
O1 C16 H16B 110.7 . .
C17 C16 H16B 110.7 . .
H16A C16 H16B 108.8 . .
C18 C17 C16 106.6(6) . .
C18 C17 H17A 110.4 . .
C16 C17 H17A 110.4 . .
C18 C17 H17B 110.4 . .
C16 C17 H17B 110.4 . .
H17A C17 H17B 108.6 . .
C17 C18 C19 106.5(5) . .
C17 C18 H18A 110.4 . .
C19 C18 H18A 110.4 . .
C17 C18 H18B 110.4 . .
C19 C18 H18B 110.4 . .
H18A C18 H18B 108.6 . .
O1 C19 C18 104.9(4) . .
O1 C19 H19A 110.8 . .
C18 C19 H19A 110.8 . .
O1 C19 H19B 110.8 . .
C18 C19 H19B 110.8 . .
H19A C19 H19B 108.8 . .
O2 C20 C21 106.3(4) . .
O2 C20 H20A 110.5 . .
C21 C20 H20A 110.5 . .
O2 C20 H20B 110.5 . .
C21 C20 H20B 110.5 . .
H20A C20 H20B 108.7 . .
C20 C21 C22 103.5(4) . .
C20 C21 H21A 111.1 . .
C22 C21 H21A 111.1 . .
C20 C21 H21B 111.1 . .
C22 C21 H21B 111.1 . .
H21A C21 H21B 109.0 . .
C21 C22 C23 102.0(4) . .
C21 C22 H22A 111.4 . .
C23 C22 H22A 111.4 . .
C21 C22 H22B 111.4 . .
C23 C22 H22B 111.4 . .
H22A C22 H22B 109.2 . .
O2 C23 C22 105.0(4) . .
O2 C23 H23A 110.8 . .
C22 C23 H23A 110.8 . .
O2 C23 H23B 110.8 . .
C22 C23 H23B 110.8 . .
H23A C23 H23B 108.8 . .
O3 C24 C25 105.3(4) . .
O3 C24 H24A 110.7 . .
C25 C24 H24A 110.7 . .
O3 C24 H24B 110.7 . .
C25 C24 H24B 110.7 . .
H24A C24 H24B 108.8 . .
C24 C25 C26 101.4(4) . .
C24 C25 H25A 111.5 . .
C26 C25 H25A 111.5 . .
C24 C25 H25B 111.5 . .
C26 C25 H25B 111.5 . .
H25A C25 H25B 109.3 . .
C27 C26 C25 102.8(5) . .
C27 C26 H26A 111.2 . .
C25 C26 H26A 111.2 . .
C27 C26 H26B 111.2 . .
C25 C26 H26B 111.2 . .
H26A C26 H26B 109.1 . .
O3 C27 C26 106.0(4) . .
O3 C27 H27A 110.5 . .
C26 C27 H27A 110.5 . .
O3 C27 H27B 110.5 . .
C26 C27 H27B 110.5 . .
H27A C27 H27B 108.7 . .
C104 O100 C101 105.1(10) . .
O100 C101 C102 106.5(10) . .
O100 C101 H10A 110.4 . .
C102 C101 H10A 110.4 . .
O100 C101 H10B 110.4 . .
C102 C101 H10B 110.4 . .
H10A C101 H10B 108.6 . .
C101 C102 C103 106.8(10) . .
C101 C102 H10C 110.4 . .
C103 C102 H10C 110.4 . .
C101 C102 H10D 110.4 . .
C103 C102 H10D 110.4 . .
H10C C102 H10D 108.6 . .
C104 C103 C102 102.4(10) . .
C104 C103 H10E 111.3 . .
C102 C103 H10E 111.3 . .
C104 C103 H10F 111.3 . .
C102 C103 H10F 111.3 . .
H10E C103 H10F 109.2 . .
O100 C104 C103 109.4(10) . .
O100 C104 H10G 109.8 . .
C103 C104 H10G 109.8 . .
O100 C104 H10H 109.8 . .
C103 C104 H10H 109.8 . .
H10G C104 H10H 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 C15 2.345(6) .
Mn1 C2 2.351(6) .
Mn1 C6 2.353(5) .
Mn1 C1 2.360(5) .
Mn1 C7 2.375(5) .
Mn1 C11 2.392(6) .
Mg1 O1 2.091(3) 7_575
Mg1 O1 2.091(3) .
Mg1 O3 2.102(3) .
Mg1 O3 2.102(3) 7_575
Mg1 O2 2.109(3) 7_575
Mg1 O2 2.109(3) .
O1 C19 1.460(5) .
O1 C16 1.467(6) .
O2 C20 1.462(5) .
O2 C23 1.475(5) .
O3 C24 1.462(6) .
O3 C27 1.464(6) .
C1 C5 1.404(9) .
C1 C2 1.413(9) .
C1 H1 0.9500 .
C2 C3 1.391(9) .
C2 H2 0.9500 .
C3 C4 1.380(9) .
C3 H3 0.9500 .
C4 C5 1.398(9) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C10 1.393(8) .
C6 C7 1.418(7) .
C6 H6 0.9500 .
C7 C8 1.370(8) .
C7 H7 0.9500 .
C8 C9 1.382(9) .
C8 H8 0.9500 .
C9 C10 1.399(9) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C12 1.384(10) .
C11 C15 1.420(9) .
C11 H11 0.9500 .
C12 C13 1.388(10) .
C12 H12 0.9500 .
C13 C14 1.372(9) .
C13 H13 0.9500 .
C14 C15 1.381(9) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C17 1.474(8) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.423(9) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.503(8) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.507(7) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.511(7) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.511(7) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.506(7) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.518(9) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.485(8) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
O100 C104 1.424(8) .
O100 C101 1.432(8) .
C101 C102 1.466(9) .
C101 H10A 0.9900 .
C101 H10B 0.9900 .
C102 C103 1.510(9) .
C102 H10C 0.9900 .
C102 H10D 0.9900 .
C103 C104 1.507(9) .
C103 H10E 0.9900 .
C103 H10F 0.9900 .
C104 H10G 0.9900 .
C104 H10H 0.9900 .
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
_geom_torsion_site_symmetry_1
O1 Mg1 O1 C19 159.7(3) 7_575
O3 Mg1 O1 C19 6.7(4) .
O3 Mg1 O1 C19 -173.3(4) 7_575
O2 Mg1 O1 C19 95.9(4) 7_575
O2 Mg1 O1 C19 -84.1(4) .
O1 Mg1 O1 C16 -22.7(4) 7_575
O3 Mg1 O1 C16 -175.7(4) .
O3 Mg1 O1 C16 4.3(4) 7_575
O2 Mg1 O1 C16 -86.5(3) 7_575
O2 Mg1 O1 C16 93.5(3) .
O1 Mg1 O2 C20 -4.2(4) 7_575
O1 Mg1 O2 C20 175.8(4) .
O3 Mg1 O2 C20 86.5(4) .
O3 Mg1 O2 C20 -93.5(4) 7_575
O2 Mg1 O2 C20 -168(100) 7_575
O1 Mg1 O2 C23 168.4(3) 7_575
O1 Mg1 O2 C23 -11.6(3) .
O3 Mg1 O2 C23 -100.8(3) .
O3 Mg1 O2 C23 79.2(3) 7_575
O2 Mg1 O2 C23 4(100) 7_575
O1 Mg1 O3 C24 -95.3(4) 7_575
O1 Mg1 O3 C24 84.7(4) .
O3 Mg1 O3 C24 104(100) 7_575
O2 Mg1 O3 C24 -4.6(4) 7_575
O2 Mg1 O3 C24 175.4(4) .
O1 Mg1 O3 C27 87.0(3) 7_575
O1 Mg1 O3 C27 -93.0(3) .
O3 Mg1 O3 C27 -73(100) 7_575
O2 Mg1 O3 C27 177.7(3) 7_575
O2 Mg1 O3 C27 -2.3(3) .
C15 Mn1 C1 C5 142.0(4) .
C2 Mn1 C1 C5 -106.8(6) .
C6 Mn1 C1 C5 -14.3(5) .
C7 Mn1 C1 C5 21.9(5) .
C11 Mn1 C1 C5 178.3(4) .
C15 Mn1 C1 C2 -111.2(4) .
C6 Mn1 C1 C2 92.5(4) .
C7 Mn1 C1 C2 128.7(4) .
C11 Mn1 C1 C2 -74.9(4) .
C5 C1 C2 C3 0.7(6) .
Mn1 C1 C2 C3 -89.2(4) .
C5 C1 C2 Mn1 89.9(4) .
C15 Mn1 C2 C3 -167.2(4) .
C6 Mn1 C2 C3 -0.9(5) .
C1 Mn1 C2 C3 107.4(6) .
C7 Mn1 C2 C3 39.1(5) .
C11 Mn1 C2 C3 -129.6(4) .
C15 Mn1 C2 C1 85.4(4) .
C6 Mn1 C2 C1 -108.3(4) .
C7 Mn1 C2 C1 -68.2(5) .
C11 Mn1 C2 C1 123.0(4) .
C1 C2 C3 C4 -0.7(6) .
Mn1 C2 C3 C4 -74.1(5) .
C2 C3 C4 C5 0.3(7) .
C3 C4 C5 C1 0.1(7) .
C2 C1 C5 C4 -0.5(6) .
Mn1 C1 C5 C4 72.4(5) .
C15 Mn1 C6 C10 27.6(5) .
C2 Mn1 C6 C10 -138.3(4) .
C1 Mn1 C6 C10 -178.5(4) .
C7 Mn1 C6 C10 104.7(5) .
C11 Mn1 C6 C10 -9.4(5) .
C15 Mn1 C6 C7 -77.0(4) .
C2 Mn1 C6 C7 117.0(3) .
C1 Mn1 C6 C7 76.9(4) .
C11 Mn1 C6 C7 -114.0(4) .
C10 C6 C7 C8 0.1(6) .
Mn1 C6 C7 C8 96.2(4) .
C10 C6 C7 Mn1 -96.1(4) .
C15 Mn1 C7 C8 13.4(5) .
C2 Mn1 C7 C8 169.3(4) .
C6 Mn1 C7 C8 -105.4(5) .
C1 Mn1 C7 C8 135.0(4) .
C11 Mn1 C7 C8 -22.9(5) .
C15 Mn1 C7 C6 118.9(4) .
C2 Mn1 C7 C6 -85.3(4) .
C1 Mn1 C7 C6 -119.6(3) .
C11 Mn1 C7 C6 82.5(4) .
C6 C7 C8 C9 0.6(6) .
Mn1 C7 C8 C9 74.8(5) .
C7 C8 C9 C10 -1.0(7) .
C7 C6 C10 C9 -0.7(6) .
Mn1 C6 C10 C9 -76.4(5) .
C8 C9 C10 C6 1.1(7) .
C15 Mn1 C11 C12 105.2(6) .
C2 Mn1 C11 C12 -6.0(5) .
C6 Mn1 C11 C12 -138.4(4) .
C1 Mn1 C11 C12 30.3(6) .
C7 Mn1 C11 C12 -175.7(4) .
C2 Mn1 C11 C15 -111.2(4) .
C6 Mn1 C11 C15 116.4(4) .
C1 Mn1 C11 C15 -74.9(5) .
C7 Mn1 C11 C15 79.1(4) .
C15 C11 C12 C13 -0.1(7) .
Mn1 C11 C12 C13 -72.1(5) .
C11 C12 C13 C14 0.3(8) .
C12 C13 C14 C15 -0.4(7) .
C13 C14 C15 C11 0.3(7) .
C13 C14 C15 Mn1 75.9(5) .
C12 C11 C15 C14 -0.1(7) .
Mn1 C11 C15 C14 91.8(4) .
C12 C11 C15 Mn1 -91.9(5) .
C2 Mn1 C15 C14 -21.4(5) .
C6 Mn1 C15 C14 172.9(4) .
C1 Mn1 C15 C14 16.3(5) .
C7 Mn1 C15 C14 136.8(4) .
C11 Mn1 C15 C14 -106.6(6) .
C2 Mn1 C15 C11 85.3(4) .
C6 Mn1 C15 C11 -80.5(4) .
C1 Mn1 C15 C11 123.0(4) .
C7 Mn1 C15 C11 -116.5(4) .
C19 O1 C16 C17 12.0(6) .
Mg1 O1 C16 C17 -165.9(5) .
O1 C16 C17 C18 -25.5(8) .
C16 C17 C18 C19 28.9(9) .
C16 O1 C19 C18 5.1(6) .
Mg1 O1 C19 C18 -177.0(4) .
C17 C18 C19 O1 -21.0(8) .
C23 O2 C20 C21 5.2(5) .
Mg1 O2 C20 C21 178.8(3) .
O2 C20 C21 C22 -27.2(5) .
C20 C21 C22 C23 38.0(5) .
C20 O2 C23 C22 19.0(5) .
Mg1 O2 C23 C22 -154.9(3) .
C21 C22 C23 O2 -35.2(5) .
C27 O3 C24 C25 15.5(5) .
Mg1 O3 C24 C25 -162.5(3) .
O3 C24 C25 C26 -34.3(6) .
C24 C25 C26 C27 40.1(6) .
C24 O3 C27 C26 10.2(6) .
Mg1 O3 C27 C26 -171.7(4) .
C25 C26 C27 O3 -31.5(6) .
C104 O100 C101 C102 32.2(14) .
O100 C101 C102 C103 -25.4(15) .
C101 C102 C103 C104 8.7(15) .
C101 O100 C104 C103 -26.9(14) .
C102 C103 C104 O100 11.0(15) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139185169
