#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:36:17 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289435 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/77/7247746.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_7247746
loop_
_publ_author_name
'Kumar, Jayasree'
'Tarannum, Ibtesham'
'Zheng, Yan-Zhen'
'Singh, Saurabh Kumar'
'Mondal, Kartik Chandra'
_publ_section_title
;
 Assembly of MnIII ions into di-, tetra-, deca-nuclear coordination
 complexes, zero- to three-dimensional molecular frameworks: molecular
 spin flop to and short-range bulk magnetic spin flop ordering
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              80
_journal_page_last               99
_journal_paper_doi               10.1039/D3CE00967J
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C42 H48 Mn4 N4 O20'
_chemical_formula_sum            'C42 H48 Mn4 N4 O20'
_chemical_formula_weight         1148.60
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-08-08 deposited with the CCDC.	2023-11-08 downloaded from the CCDC.
;
_cell_angle_alpha                104.061(3)
_cell_angle_beta                 113.978(3)
_cell_angle_gamma                90.275(3)
_cell_formula_units_Z            1
_cell_length_a                   10.5827(6)
_cell_length_b                   11.1323(7)
_cell_length_c                   12.6983(8)
_cell_measurement_reflns_used    1916
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      21.68
_cell_measurement_theta_min      2.25
_cell_volume                     1316.85(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0924
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10286
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        24.346
_diffrn_reflns_theta_max         24.346
_diffrn_reflns_theta_min         1.822
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_description       Block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.820
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         4190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.820
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1513
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2733
_reflns_number_total             4190
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00967j2.cif
_cod_data_source_block           Mn-acetate
_cod_depositor_comments
'Adding full bibliography for 7247746--7247749.cif.'
_cod_database_code               7247746
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.786
_shelx_estimated_absorpt_t_max   0.906
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.33231(7) 0.84582(6) 0.23978(6) 0.0241(2) Uani 1 1 d . . . . .
Mn2 Mn 0.44029(8) 1.10966(6) 0.46969(6) 0.0269(2) Uani 1 1 d . . . . .
O1 O 0.4878(3) 0.8911(3) 0.2093(3) 0.0287(8) Uani 1 1 d . . . . .
O2 O 0.1644(3) 0.7879(3) 0.2460(3) 0.0294(8) Uani 1 1 d . . . . .
O3 O 0.4246(4) 0.6752(3) 0.2673(3) 0.0382(9) Uani 1 1 d . . . . .
O4 O 0.2387(4) 1.0026(3) 0.1768(3) 0.0390(9) Uani 1 1 d . . . . .
O5 O 0.7154(3) 0.9812(3) 0.2136(3) 0.0322(9) Uani 1 1 d . . . . .
O6 O 0.4141(3) 0.9344(3) 0.4037(3) 0.0226(7) Uani 1 1 d . . . . .
O7 O 0.2740(4) 1.1474(3) 0.3454(3) 0.0447(10) Uani 1 1 d . . . . .
O8 O 0.5663(4) 1.1332(3) 0.3697(3) 0.0400(9) Uani 1 1 d . . . . .
O9 O 0.5169(4) 0.7092(3) 0.4658(3) 0.0432(10) Uani 1 1 d . . . . .
O10 O 0.3059(3) 1.1164(3) 0.5703(3) 0.0393(9) Uani 1 1 d . . . . .
N1 N 0.2266(4) 0.7493(3) 0.0718(3) 0.0258(10) Uani 1 1 d . . . . .
N2 N 0.0939(4) 0.6935(3) 0.0441(4) 0.0299(10) Uani 1 1 d . . . . .
C1 C -0.1631(5) 0.6006(4) 0.0270(5) 0.0313(12) Uani 1 1 d . . . . .
H1 H -0.144294 0.578675 -0.041915 0.038 Uiso 1 1 calc R U . . .
C2 C -0.2905(5) 0.5590(5) 0.0198(5) 0.0412(15) Uani 1 1 d . . . . .
H2 H -0.358602 0.508428 -0.053776 0.049 Uiso 1 1 calc R U . . .
C3 C -0.3188(5) 0.5909(5) 0.1192(5) 0.0400(14) Uani 1 1 d . . . . .
H3 H -0.406895 0.563436 0.113830 0.048 Uiso 1 1 calc R U . . .
C4 C -0.2190(6) 0.6627(5) 0.2266(6) 0.0477(16) Uani 1 1 d . . . . .
H4 H -0.237977 0.683709 0.295423 0.057 Uiso 1 1 calc R U . . .
C5 C -0.0909(5) 0.7041(5) 0.2340(5) 0.0387(14) Uani 1 1 d . . . . .
H5 H -0.022160 0.753397 0.307985 0.046 Uiso 1 1 calc R U . . .
C6 C -0.0631(5) 0.6736(4) 0.1333(5) 0.0270(12) Uani 1 1 d . . . . .
C7 C 0.0734(5) 0.7212(4) 0.1423(5) 0.0266(12) Uani 1 1 d . . . . .
C8 C 0.2663(5) 0.7310(4) -0.0135(4) 0.0272(12) Uani 1 1 d . . . . .
H8 H 0.204261 0.680047 -0.089707 0.033 Uiso 1 1 calc R U . . .
C9 C 0.3984(5) 0.7825(4) -0.0016(4) 0.0272(12) Uani 1 1 d . . . . .
C10 C 0.4996(5) 0.8597(4) 0.1050(4) 0.0256(11) Uani 1 1 d . . . . .
C11 C 0.6232(5) 0.9077(4) 0.1047(5) 0.0280(12) Uani 1 1 d . . . . .
C12 C 0.6435(5) 0.8811(4) 0.0015(5) 0.0321(13) Uani 1 1 d . . . . .
H12 H 0.726492 0.915216 0.002370 0.039 Uiso 1 1 calc R U . . .
C13 C 0.5429(5) 0.8041(4) -0.1044(5) 0.0313(12) Uani 1 1 d . . . . .
H13 H 0.557826 0.785605 -0.175265 0.038 Uiso 1 1 calc R U . . .
C14 C 0.4225(5) 0.7552(4) -0.1067(4) 0.0310(12) Uani 1 1 d . . . . .
H14 H 0.354586 0.702519 -0.179126 0.037 Uiso 1 1 calc R U . . .
C15 C 0.8418(5) 1.0331(5) 0.2166(5) 0.0437(15) Uani 1 1 d . . . . .
H15A H 0.895543 1.091230 0.295184 0.066 Uiso 1 1 calc R U . . .
H15B H 0.818964 1.077532 0.154503 0.066 Uiso 1 1 calc R U . . .
H15C H 0.896961 0.965831 0.202003 0.066 Uiso 1 1 calc R U . . .
C16 C 0.2147(5) 1.1013(5) 0.2324(5) 0.0340(13) Uani 1 1 d . . . . .
C17 C 0.1091(6) 1.1740(6) 0.1621(5) 0.0489(16) Uani 1 1 d . . . . .
H17A H 0.070120 1.225414 0.213346 0.073 Uiso 1 1 calc R U . . .
H17B H 0.034205 1.116225 0.093628 0.073 Uiso 1 1 calc R U . . .
H17C H 0.153811 1.227808 0.133354 0.073 Uiso 1 1 calc R U . . .
C18 C 0.4768(6) 0.6389(5) 0.3586(6) 0.0403(15) Uani 1 1 d . . . . .
C19 C 0.5041(9) 0.5063(6) 0.3491(7) 0.089(3) Uani 1 1 d . . . . .
H19A H 0.467938 0.472554 0.397224 0.134 Uiso 1 1 calc R U . . .
H19B H 0.604575 0.501648 0.378658 0.134 Uiso 1 1 calc R U . . .
H19C H 0.457619 0.457598 0.265313 0.134 Uiso 1 1 calc R U . . .
C20 C 0.1617(5) 1.0713(6) 0.5153(5) 0.0498(16) Uani 1 1 d . . . . .
H20A H 0.134144 1.051926 0.574800 0.075 Uiso 1 1 calc R U . . .
H20B H 0.144390 0.995749 0.450320 0.075 Uiso 1 1 calc R U . . .
H20C H 0.107317 1.135210 0.482898 0.075 Uiso 1 1 calc R U . . .
C21 C 0.6975(7) 1.2154(5) 0.4268(6) 0.0620(19) Uani 1 1 d . . . . .
H21A H 0.747467 1.198378 0.375480 0.093 Uiso 1 1 calc R U . . .
H21B H 0.754814 1.200308 0.504280 0.093 Uiso 1 1 calc R U . . .
H21C H 0.678251 1.302471 0.438853 0.093 Uiso 1 1 calc R U . . .
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'
Mn Mn 0.3368 0.7283 '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'
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
_geom_angle_publ_flag
O6 Mn1 O1 94.91(13) . . ?
O6 Mn1 O2 93.39(13) . . ?
O1 Mn1 O2 171.69(14) . . ?
O6 Mn1 N1 173.01(14) . . ?
O1 Mn1 N1 92.05(14) . . ?
O2 Mn1 N1 79.65(14) . . ?
O6 Mn1 O4 95.23(13) . . ?
O1 Mn1 O4 87.43(14) . . ?
O2 Mn1 O4 91.65(14) . . ?
N1 Mn1 O4 84.43(15) . . ?
O6 Mn1 O3 95.14(13) . . ?
O1 Mn1 O3 86.91(13) . . ?
O2 Mn1 O3 92.52(14) . . ?
N1 Mn1 O3 85.85(15) . . ?
O4 Mn1 O3 168.57(13) . . ?
O6 Mn2 O6 80.95(14) 2_676 . ?
O6 Mn2 O9 97.55(15) 2_676 2_676 ?
O6 Mn2 O9 174.44(14) . 2_676 ?
O6 Mn2 O7 173.01(15) 2_676 . ?
O6 Mn2 O7 97.17(15) . . ?
O9 Mn2 O7 84.94(16) 2_676 . ?
O6 Mn2 O8 96.03(14) 2_676 . ?
O6 Mn2 O8 90.58(12) . . ?
O9 Mn2 O8 84.24(14) 2_676 . ?
O7 Mn2 O8 90.72(15) . . ?
O6 Mn2 O10 89.02(13) 2_676 . ?
O6 Mn2 O10 97.45(13) . . ?
O9 Mn2 O10 87.86(14) 2_676 . ?
O7 Mn2 O10 84.54(14) . . ?
O8 Mn2 O10 171.12(13) . . ?
O6 Mn2 Mn2 40.55(9) 2_676 2_676 ?
O6 Mn2 Mn2 40.41(10) . 2_676 ?
O9 Mn2 Mn2 137.85(12) 2_676 2_676 ?
O7 Mn2 Mn2 137.19(12) . 2_676 ?
O8 Mn2 Mn2 94.33(10) . 2_676 ?
O10 Mn2 Mn2 94.25(10) . 2_676 ?
C10 O1 Mn1 127.6(3) . . ?
C7 O2 Mn1 112.6(3) . . ?
C18 O3 Mn1 130.6(3) . . ?
C16 O4 Mn1 129.8(4) . . ?
C11 O5 C15 115.6(4) . . ?
Mn2 O6 Mn2 99.05(14) 2_676 . ?
Mn2 O6 Mn1 127.61(15) 2_676 . ?
Mn2 O6 Mn1 127.42(18) . . ?
C16 O7 Mn2 132.1(3) . . ?
C21 O8 Mn2 121.8(3) . . ?
C18 O9 Mn2 131.4(4) . 2_676 ?
C20 O10 Mn2 124.0(3) . . ?
C8 N1 N2 117.1(4) . . ?
C8 N1 Mn1 127.5(3) . . ?
N2 N1 Mn1 115.4(3) . . ?
C7 N2 N1 108.0(4) . . ?
C6 C1 C2 120.5(5) . . ?
C6 C1 H1 119.7 . . ?
C2 C1 H1 119.7 . . ?
C3 C2 C1 120.1(5) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 119.9(5) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 120.0(5) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.0(5) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C1 C6 C5 119.4(4) . . ?
C1 C6 C7 121.4(4) . . ?
C5 C6 C7 119.3(5) . . ?
O2 C7 N2 124.3(4) . . ?
O2 C7 C6 118.3(4) . . ?
N2 C7 C6 117.4(4) . . ?
N1 C8 C9 124.6(5) . . ?
N1 C8 H8 117.7 . . ?
C9 C8 H8 117.7 . . ?
C10 C9 C14 119.3(4) . . ?
C10 C9 C8 124.0(4) . . ?
C14 C9 C8 116.7(4) . . ?
O1 C10 C9 124.2(4) . . ?
O1 C10 C11 117.0(4) . . ?
C9 C10 C11 118.9(4) . . ?
O5 C11 C12 125.2(4) . . ?
O5 C11 C10 114.0(4) . . ?
C12 C11 C10 120.8(5) . . ?
C11 C12 C13 120.3(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 120.2(4) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C9 120.5(5) . . ?
C13 C14 H14 119.7 . . ?
C9 C14 H14 119.7 . . ?
O5 C15 H15A 109.5 . . ?
O5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O4 C16 O7 125.2(5) . . ?
O4 C16 C17 118.1(5) . . ?
O7 C16 C17 116.7(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C18 O9 124.6(5) . . ?
O3 C18 C19 119.9(5) . . ?
O9 C18 C19 115.4(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 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 . . ?
O8 C21 H21A 109.5 . . ?
O8 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O8 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O6 1.893(3) . ?
Mn1 O1 1.927(3) . ?
Mn1 O2 1.925(3) . ?
Mn1 N1 1.973(4) . ?
Mn1 O4 2.172(4) . ?
Mn1 O3 2.178(4) . ?
Mn2 O6 1.891(3) 2_676 ?
Mn2 O6 1.897(3) . ?
Mn2 O9 1.957(3) 2_676 ?
Mn2 O7 1.959(4) . ?
Mn2 O8 2.235(3) . ?
Mn2 O10 2.257(3) . ?
Mn2 Mn2 2.8815(15) 2_676 ?
O1 C10 1.343(5) . ?
O2 C7 1.304(5) . ?
O3 C18 1.234(7) . ?
O4 C16 1.241(6) . ?
O5 C11 1.371(6) . ?
O5 C15 1.437(5) . ?
O7 C16 1.274(6) . ?
O8 C21 1.462(7) . ?
O9 C18 1.287(6) . ?
O10 C20 1.422(6) . ?
N1 C8 1.286(6) . ?
N1 N2 1.402(5) . ?
N2 C7 1.315(6) . ?
C1 C6 1.378(7) . ?
C1 C2 1.384(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.378(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.487(6) . ?
C8 C9 1.444(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.402(7) . ?
C9 C14 1.421(6) . ?
C10 C11 1.412(6) . ?
C11 C12 1.376(6) . ?
C12 C13 1.394(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.370(7) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.500(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.491(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 Mn2 O6 Mn2 0.001(0) 2_676 . . 2_676 ?
O7 Mn2 O6 Mn2 -173.20(14) . . . 2_676 ?
O8 Mn2 O6 Mn2 96.01(14) . . . 2_676 ?
O10 Mn2 O6 Mn2 -87.80(14) . . . 2_676 ?
O6 Mn2 O6 Mn1 -154.1(3) 2_676 . . . ?
O7 Mn2 O6 Mn1 32.7(2) . . . . ?
O8 Mn2 O6 Mn1 -58.1(2) . . . . ?
O10 Mn2 O6 Mn1 118.05(19) . . . . ?
Mn2 Mn2 O6 Mn1 -154.2(3) 2_676 . . . ?
O1 Mn1 O6 Mn2 -74.2(2) . . . 2_676 ?
O2 Mn1 O6 Mn2 105.9(2) . . . 2_676 ?
O4 Mn1 O6 Mn2 -162.09(19) . . . 2_676 ?
O3 Mn1 O6 Mn2 13.1(2) . . . 2_676 ?
O1 Mn1 O6 Mn2 72.8(2) . . . . ?
O2 Mn1 O6 Mn2 -107.0(2) . . . . ?
O4 Mn1 O6 Mn2 -15.0(2) . . . . ?
O3 Mn1 O6 Mn2 160.18(19) . . . . ?
C8 N1 N2 C7 179.1(4) . . . . ?
Mn1 N1 N2 C7 -0.1(5) . . . . ?
C6 C1 C2 C3 0.3(8) . . . . ?
C1 C2 C3 C4 -1.1(8) . . . . ?
C2 C3 C4 C5 0.9(9) . . . . ?
C3 C4 C5 C6 0.1(9) . . . . ?
C2 C1 C6 C5 0.7(8) . . . . ?
C2 C1 C6 C7 -178.8(4) . . . . ?
C4 C5 C6 C1 -0.9(8) . . . . ?
C4 C5 C6 C7 178.6(5) . . . . ?
Mn1 O2 C7 N2 1.5(6) . . . . ?
Mn1 O2 C7 C6 -178.2(3) . . . . ?
N1 N2 C7 O2 -0.9(6) . . . . ?
N1 N2 C7 C6 178.7(4) . . . . ?
C1 C6 C7 O2 -178.8(4) . . . . ?
C5 C6 C7 O2 1.7(7) . . . . ?
C1 C6 C7 N2 1.6(7) . . . . ?
C5 C6 C7 N2 -177.9(5) . . . . ?
N2 N1 C8 C9 179.1(4) . . . . ?
Mn1 N1 C8 C9 -1.8(7) . . . . ?
N1 C8 C9 C10 -0.4(8) . . . . ?
N1 C8 C9 C14 -178.2(4) . . . . ?
Mn1 O1 C10 C9 -2.3(7) . . . . ?
Mn1 O1 C10 C11 178.2(3) . . . . ?
C14 C9 C10 O1 -179.7(4) . . . . ?
C8 C9 C10 O1 2.5(8) . . . . ?
C14 C9 C10 C11 -0.2(7) . . . . ?
C8 C9 C10 C11 -178.0(4) . . . . ?
C15 O5 C11 C12 0.2(7) . . . . ?
C15 O5 C11 C10 -179.3(4) . . . . ?
O1 C10 C11 O5 0.0(6) . . . . ?
C9 C10 C11 O5 -179.5(4) . . . . ?
O1 C10 C11 C12 -179.5(4) . . . . ?
C9 C10 C11 C12 1.0(7) . . . . ?
O5 C11 C12 C13 179.5(5) . . . . ?
C10 C11 C12 C13 -1.1(7) . . . . ?
C11 C12 C13 C14 0.4(8) . . . . ?
C12 C13 C14 C9 0.3(8) . . . . ?
C10 C9 C14 C13 -0.4(7) . . . . ?
C8 C9 C14 C13 177.5(4) . . . . ?
Mn1 O4 C16 O7 20.6(7) . . . . ?
Mn1 O4 C16 C17 -160.2(4) . . . . ?
Mn2 O7 C16 O4 13.7(8) . . . . ?
Mn2 O7 C16 C17 -165.6(4) . . . . ?
Mn1 O3 C18 O9 -17.0(8) . . . . ?
Mn1 O3 C18 C19 166.2(5) . . . . ?
Mn2 O9 C18 O3 -18.5(8) 2_676 . . . ?
Mn2 O9 C18 C19 158.4(5) 2_676 . . . ?
