#------------------------------------------------------------------------------
#$Date: 2020-11-06 13:16:19 +0100 (vie 06 de nov de 2020) $
#$Revision: 258841 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/55/7705541.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_7705541
loop_
_publ_author_name
'Reis Conceição, Nuno'
'Nesterova, Oksana V.'
'Rajnák, Cyril'
'Boča, Roman'
'Pombeiro, Armando J. L.'
'Guedes da Silva, M Fátima C'
'Nesterov, Dmytro S.'
_publ_section_title
;
 New members of the polynuclear manganese family: MnMn single-molecule
 magnets and MnMn antiferromagnetic complexes. Synthesis and
 magnetostructural correlations.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13970
_journal_page_last               13985
_journal_paper_doi               10.1039/d0dt02652b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C56 H114 Mn4 N4 O16'
_chemical_formula_weight         1319.27
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-05-27 deposited with the CCDC.	2020-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                101.165(3)
_cell_angle_beta                 107.024(3)
_cell_angle_gamma                114.891(3)
_cell_formula_units_Z            1
_cell_length_a                   11.3934(10)
_cell_length_b                   13.1548(12)
_cell_length_c                   14.1256(13)
_cell_measurement_reflns_used    9571
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.27
_cell_measurement_theta_min      2.73
_cell_volume                     1709.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10476
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.646
_diffrn_reflns_theta_min         2.421
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_description       block
_exptl_crystal_F_000             706
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         10476
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0788P)²+2.2400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.1890
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7189
_reflns_number_total             10476
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02652b2.cif
_cod_data_source_block           mn6
_cod_depositor_comments
'Adding full bibliography for 7705539--7705542.cif.'
_cod_database_code               7705541
_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.
;
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 0.41380(5) 0.42878(4) 0.55814(3) 0.02852(12) Uani 1 1 d . . . . .
O1 O 0.4773(2) 0.58197(19) 0.65825(17) 0.0342(5) Uani 1 1 d . . . . .
N1 N 0.2000(3) 0.4146(3) 0.5510(2) 0.0404(6) Uani 1 1 d . . . . .
C1 C 0.3906(5) 0.5861(5) 0.7076(4) 0.085(2) Uani 1 1 d . . . . .
H1A H 0.404740 0.666597 0.725663 0.102 Uiso 1 1 calc R U . . .
H1B H 0.423554 0.574424 0.773975 0.102 Uiso 1 1 calc R U . . .
Mn2 Mn 0.70270(5) 0.68448(4) 0.70831(4) 0.03453(14) Uani 1 1 d . . . . .
O2 O 0.3676(2) 0.48048(19) 0.43880(16) 0.0308(4) Uani 1 1 d . . . . .
N2 N 0.2670(3) 0.1152(3) 0.2610(2) 0.0447(7) Uani 1 1 d . . . . .
C2 C 0.2445(5) 0.5048(6) 0.6529(4) 0.0838(19) Uani 1 1 d . . . . .
H2A H 0.196285 0.549785 0.640297 0.101 Uiso 1 1 calc R U . . .
H2B H 0.212714 0.463273 0.698108 0.101 Uiso 1 1 calc R U . . .
O3 O 0.3339(3) 0.28196(19) 0.44720(17) 0.0384(5) Uani 1 1 d . . . . .
C3 C 0.2801(4) 0.5310(3) 0.4407(3) 0.0374(7) Uani 1 1 d . . . . .
H3A H 0.245355 0.540583 0.373538 0.045 Uiso 1 1 calc R U . . .
H3B H 0.335191 0.609860 0.496913 0.045 Uiso 1 1 calc R U . . .
O4 O 0.2641(4) 0.2331(3) 0.1173(2) 0.0576(7) Uani 1 1 d D . . . .
C4 C 0.1548(4) 0.4489(3) 0.4597(3) 0.0429(8) Uani 1 1 d . . . . .
H4A H 0.103775 0.489639 0.472051 0.051 Uiso 1 1 calc R U . . .
H4B H 0.089776 0.376741 0.396425 0.051 Uiso 1 1 calc R U . . .
O5 O 0.4655(3) 0.3685(2) 0.66824(18) 0.0392(5) Uani 1 1 d . . . . .
C5 C 0.0949(4) 0.2908(4) 0.5347(4) 0.0617(11) Uani 1 1 d . . . . .
H5A H 0.133125 0.272115 0.595558 0.074 Uiso 1 1 calc R U . . .
H5B H 0.085970 0.235709 0.472790 0.074 Uiso 1 1 calc R U . . .
O6 O 0.6812(3) 0.5293(2) 0.77774(19) 0.0447(6) Uani 1 1 d . . . . .
C6 C -0.0529(4) 0.2660(4) 0.5196(4) 0.0632(11) Uani 1 1 d . . . . .
H6A H -0.090125 0.289351 0.461995 0.076 Uiso 1 1 calc R U . . .
H6B H -0.046828 0.314855 0.583850 0.076 Uiso 1 1 calc R U . . .
O7 O 0.9204(3) 0.7389(2) 0.7643(2) 0.0473(6) Uani 1 1 d . . . . .
C7 C -0.1554(5) 0.1344(5) 0.4947(5) 0.0809(16) Uani 1 1 d . . . . .
H7A H -0.155021 0.085364 0.433963 0.097 Uiso 1 1 calc R U . . .
H7B H -0.121612 0.113021 0.554816 0.097 Uiso 1 1 calc R U . . .
O8 O 0.9980(4) 0.8136(4) 0.9397(2) 0.0772(10) Uani 1 1 d . . . . .
C8 C -0.3058(6) 0.1053(6) 0.4707(6) 0.099(2) Uani 1 1 d . . . . .
H8A H -0.364932 0.021144 0.455709 0.149 Uiso 1 1 calc R U . . .
H8B H -0.307642 0.151916 0.531087 0.149 Uiso 1 1 calc R U . . .
H8C H -0.341077 0.124239 0.410144 0.149 Uiso 1 1 calc R U . . .
C9 C 0.3357(5) 0.1774(3) 0.4537(3) 0.0495(9) Uani 1 1 d . . . . .
H9A H 0.245188 0.119144 0.449933 0.059 Uiso 1 1 calc R U . . .
H9B H 0.410441 0.196815 0.520923 0.059 Uiso 1 1 calc R U . . .
C10 C 0.3621(5) 0.1253(4) 0.3633(3) 0.0539(10) Uani 1 1 d . . . . .
H10A H 0.460503 0.176043 0.376038 0.065 Uiso 1 1 calc R U . . .
H10B H 0.347012 0.046130 0.359982 0.065 Uiso 1 1 calc R U . . .
C11 C 0.2473(5) 0.1174(4) 0.0838(3) 0.0627(12) Uani 1 1 d D . . . .
H11A H 0.290842 0.112521 0.034791 0.075 Uiso 1 1 calc R U . . .
H11B H 0.146576 0.056987 0.046995 0.075 Uiso 1 1 calc R U . . .
C12 C 0.3149(5) 0.0937(4) 0.1769(4) 0.0555(10) Uani 1 1 d . . . . .
H12A H 0.292586 0.010779 0.154139 0.067 Uiso 1 1 calc R U . . .
H12B H 0.417586 0.145164 0.205745 0.067 Uiso 1 1 calc R U . . .
C13 C 0.1150(4) 0.0259(3) 0.2282(3) 0.0466(8) Uani 1 1 d . . . . .
H13A H 0.058104 0.031788 0.165601 0.056 Uiso 1 1 calc R U . . .
H13B H 0.088166 0.048601 0.284458 0.056 Uiso 1 1 calc R U . . .
C14 C 0.0752(5) -0.1041(4) 0.2036(4) 0.0539(9) Uani 1 1 d . . . . .
H14A H 0.133404 -0.111095 0.264716 0.065 Uiso 1 1 calc R U . . .
H14B H 0.095780 -0.129700 0.144351 0.065 Uiso 1 1 calc R U . . .
C15 C -0.0807(5) -0.1865(4) 0.1761(4) 0.0676(12) Uani 1 1 d . . . . .
H15A H -0.099208 -0.165922 0.237759 0.081 Uiso 1 1 calc R U . . .
H15B H -0.138788 -0.173844 0.119453 0.081 Uiso 1 1 calc R U . . .
C16 C -0.1236(7) -0.3181(5) 0.1412(6) 0.094(2) Uani 1 1 d . . . . .
H16A H -0.222873 -0.366788 0.124675 0.142 Uiso 1 1 calc R U . . .
H16B H -0.107342 -0.339427 0.079297 0.142 Uiso 1 1 calc R U . . .
H16C H -0.067771 -0.331507 0.197578 0.142 Uiso 1 1 calc R U . . .
C17 C 0.5824(4) 0.4291(3) 0.7557(2) 0.0373(7) Uani 1 1 d . . . . .
C18 C 0.5880(4) 0.3640(4) 0.8338(3) 0.0471(8) Uani 1 1 d . . . . .
H18A H 0.684189 0.411747 0.891696 0.056 Uiso 1 1 calc R U . . .
C19 C 0.5641(6) 0.2407(5) 0.7838(4) 0.0712(13) Uani 1 1 d . . . . .
H19A H 0.568803 0.203706 0.836836 0.085 Uiso 1 1 calc R U . . .
H19B H 0.468617 0.191559 0.727020 0.085 Uiso 1 1 calc R U . . .
C20 C 0.6673(8) 0.2391(7) 0.7395(6) 0.102(2) Uani 1 1 d . . . . .
H20A H 0.644431 0.157646 0.709419 0.153 Uiso 1 1 calc R U . . .
H20B H 0.661795 0.273320 0.685295 0.153 Uiso 1 1 calc R U . . .
H20C H 0.762169 0.285488 0.795317 0.153 Uiso 1 1 calc R U . . .
C21 C 0.4846(5) 0.3630(5) 0.8819(4) 0.0654(12) Uani 1 1 d . . . . .
H21A H 0.497626 0.443104 0.902831 0.079 Uiso 1 1 calc R U . . .
H21B H 0.388091 0.308741 0.827637 0.079 Uiso 1 1 calc R U . . .
C22 C 0.5007(7) 0.3254(6) 0.9774(4) 0.0903(18) Uani 1 1 d . . . . .
H22A H 0.431950 0.327142 1.002850 0.135 Uiso 1 1 calc R U . . .
H22B H 0.485388 0.245302 0.957243 0.135 Uiso 1 1 calc R U . . .
H22C H 0.595100 0.379882 1.032558 0.135 Uiso 1 1 calc R U . . .
C23 C 1.0131(4) 0.7782(4) 0.8586(3) 0.0531(9) Uani 1 1 d . . . . .
C24 C 1.1485(5) 0.7777(7) 0.8727(5) 0.0889(19) Uani 1 1 d . . . . .
H24A H 1.212545 0.823569 0.948294 0.107 Uiso 1 1 calc R U . A 1
C25 C 1.1224(12) 0.6521(12) 0.8533(10) 0.166(5) Uani 1 1 d . . . . .
H25A H 1.068065 0.606557 0.777487 0.199 Uiso 1 1 calc R U . . .
H25B H 1.214104 0.656856 0.872786 0.199 Uiso 1 1 calc R U . . .
C26 C 1.0512(15) 0.5853(12) 0.9058(12) 0.187(5) Uani 1 1 d . . . . .
H26A H 1.041856 0.507343 0.886255 0.280 Uiso 1 1 calc R U . . .
H26B H 1.104927 0.626856 0.981316 0.280 Uiso 1 1 calc R U . . .
H26C H 0.958218 0.576326 0.885580 0.280 Uiso 1 1 calc R U . . .
C27A C 1.2226(10) 0.8353(17) 0.8171(12) 0.235(9) Uani 0.527(19) 1 d D . P B 1
H27A H 1.162489 0.786116 0.742350 0.282 Uiso 0.527(19) 1 calc R U P B 1
H27B H 1.306259 0.827109 0.834518 0.282 Uiso 0.527(19) 1 calc R U P B 1
C28A C 1.273(2) 0.9615(16) 0.8240(17) 0.175(13) Uani 0.527(19) 1 d D . P B 1
H28A H 1.320648 0.977638 0.777855 0.263 Uiso 0.527(19) 1 calc R U P B 1
H28B H 1.193717 0.973571 0.802738 0.263 Uiso 0.527(19) 1 calc R U P B 1
H28C H 1.339058 1.015013 0.895914 0.263 Uiso 0.527(19) 1 calc R U P B 1
C27B C 1.2226(10) 0.8353(17) 0.8171(12) 0.235(9) Uani 0.473(19) 1 d D . P B 2
H27C H 1.177793 0.879655 0.793105 0.282 Uiso 0.473(19) 1 calc R U P B 2
H27D H 1.193861 0.770273 0.753465 0.282 Uiso 0.473(19) 1 calc R U P B 2
C28B C 1.3775(12) 0.9179(18) 0.8493(17) 0.147(10) Uani 0.473(19) 1 d D . P B 2
H28D H 1.390693 0.940558 0.790881 0.220 Uiso 0.473(19) 1 calc R U P B 2
H28E H 1.412560 0.988626 0.908913 0.220 Uiso 0.473(19) 1 calc R U P B 2
H28F H 1.428864 0.877644 0.868693 0.220 Uiso 0.473(19) 1 calc R U P B 2
H4 H 0.179(3) 0.222(4) 0.097(5) 0.10(2) Uiso 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
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
_geom_angle_publ_flag
O3 Mn1 O1 172.24(10) . . ?
O3 Mn1 O5 93.82(10) . . ?
O1 Mn1 O5 93.00(10) . . ?
O3 Mn1 O2 81.76(9) . . ?
O1 Mn1 O2 91.66(9) . . ?
O5 Mn1 O2 174.22(10) . . ?
O3 Mn1 O2 98.55(9) . 2_666 ?
O1 Mn1 O2 84.54(9) . 2_666 ?
O5 Mn1 O2 94.91(9) . 2_666 ?
O2 Mn1 O2 82.14(9) . 2_666 ?
O3 Mn1 N1 97.26(11) . . ?
O1 Mn1 N1 77.53(10) . . ?
O5 Mn1 N1 103.39(11) . . ?
O2 Mn1 N1 80.95(10) . . ?
O2 Mn1 N1 154.87(10) 2_666 . ?
O3 Mn1 Mn1 90.98(8) . 2_666 ?
O1 Mn1 Mn1 87.16(7) . 2_666 ?
O5 Mn1 Mn1 132.30(8) . 2_666 ?
O2 Mn1 Mn1 44.57(6) . 2_666 ?
O2 Mn1 Mn1 37.57(5) 2_666 2_666 ?
N1 Mn1 Mn1 122.99(8) . 2_666 ?
O3 Mn1 Mn2 144.75(8) . . ?
O1 Mn1 Mn2 39.38(7) . . ?
O5 Mn1 Mn2 87.40(7) . . ?
O2 Mn1 Mn2 94.06(6) . . ?
O2 Mn1 Mn2 46.35(5) 2_666 . ?
N1 Mn1 Mn2 116.74(7) . . ?
Mn1 Mn1 Mn2 63.549(18) 2_666 . ?
O3 Mn1 Mn2 39.89(7) . 2_666 ?
O1 Mn1 Mn2 134.02(7) . 2_666 ?
O5 Mn1 Mn2 132.52(7) . 2_666 ?
O2 Mn1 Mn2 42.50(6) . 2_666 ?
O2 Mn1 Mn2 85.27(5) 2_666 2_666 ?
N1 Mn1 Mn2 94.58(7) . 2_666 ?
Mn1 Mn1 Mn2 59.188(17) 2_666 2_666 ?
Mn2 Mn1 Mn2 122.738(16) . 2_666 ?
C1 O1 Mn1 116.5(2) . . ?
C1 O1 Mn2 132.2(2) . . ?
Mn1 O1 Mn2 106.04(10) . . ?
C2 N1 C4 113.1(4) . . ?
C2 N1 C5 113.9(4) . . ?
C4 N1 C5 112.2(3) . . ?
C2 N1 Mn1 103.0(2) . . ?
C4 N1 Mn1 102.60(19) . . ?
C5 N1 Mn1 111.0(2) . . ?
O1 C1 C2 118.3(4) . . ?
O7 Mn2 O1 163.02(10) . . ?
O7 Mn2 O3 100.36(10) . 2_666 ?
O1 Mn2 O3 89.80(9) . 2_666 ?
O7 Mn2 O4 89.62(11) . 2_666 ?
O1 Mn2 O4 90.75(10) . 2_666 ?
O3 Mn2 O4 141.66(10) 2_666 2_666 ?
O7 Mn2 O2 94.23(9) . 2_666 ?
O1 Mn2 O2 77.48(8) . 2_666 ?
O3 Mn2 O2 65.71(8) 2_666 2_666 ?
O4 Mn2 O2 150.95(10) 2_666 2_666 ?
O7 Mn2 O6 85.05(10) . . ?
O1 Mn2 O6 78.60(9) . . ?
O3 Mn2 O6 141.61(9) 2_666 . ?
O4 Mn2 O6 75.63(10) 2_666 . ?
O2 Mn2 O6 76.04(8) 2_666 . ?
O7 Mn2 N2 97.02(11) . 2_666 ?
O1 Mn2 N2 99.17(10) . 2_666 ?
O3 Mn2 N2 70.86(9) 2_666 2_666 ?
O4 Mn2 N2 71.23(11) 2_666 2_666 ?
O2 Mn2 N2 136.40(9) 2_666 2_666 ?
O6 Mn2 N2 146.76(10) . 2_666 ?
O7 Mn2 Mn1 132.89(8) . . ?
O1 Mn2 Mn1 34.58(6) . . ?
O3 Mn2 Mn1 82.66(6) 2_666 . ?
O4 Mn2 Mn1 116.88(8) 2_666 . ?
O2 Mn2 Mn1 43.93(5) 2_666 . ?
O6 Mn2 Mn1 67.04(6) . . ?
N2 Mn2 Mn1 127.27(8) 2_666 . ?
C3 O2 Mn1 113.25(18) . . ?
C3 O2 Mn1 126.76(19) . 2_666 ?
Mn1 O2 Mn1 97.86(9) . 2_666 ?
C3 O2 Mn2 121.02(19) . 2_666 ?
Mn1 O2 Mn2 103.25(9) . 2_666 ?
Mn1 O2 Mn2 89.72(8) 2_666 2_666 ?
C12 N2 C10 111.9(3) . . ?
C12 N2 C13 112.1(3) . . ?
C10 N2 C13 112.8(3) . . ?
C12 N2 Mn2 105.4(2) . 2_666 ?
C10 N2 Mn2 104.6(2) . 2_666 ?
C13 N2 Mn2 109.4(2) . 2_666 ?
C1 C2 N1 115.4(3) . . ?
C9 O3 Mn1 128.3(2) . . ?
C9 O3 Mn2 120.6(2) . 2_666 ?
Mn1 O3 Mn2 108.19(10) . 2_666 ?
O2 C3 C4 109.5(3) . . ?
C11 O4 Mn2 117.8(3) . 2_666 ?
N1 C4 C3 112.4(3) . . ?
C17 O5 Mn1 125.2(2) . . ?
N1 C5 C6 116.7(4) . . ?
C17 O6 Mn2 133.1(2) . . ?
C5 C6 C7 112.5(4) . . ?
C23 O7 Mn2 129.9(3) . . ?
C8 C7 C6 113.6(5) . . ?
O3 C9 C10 109.0(3) . . ?
N2 C10 C9 111.6(3) . . ?
O4 C11 C12 109.9(3) . . ?
N2 C12 C11 112.5(3) . . ?
N2 C13 C14 116.9(3) . . ?
C13 C14 C15 112.5(4) . . ?
C16 C15 C14 112.4(4) . . ?
O6 C17 O5 125.6(3) . . ?
O6 C17 C18 120.5(3) . . ?
O5 C17 C18 113.9(3) . . ?
C19 C18 C21 113.7(4) . . ?
C19 C18 C17 112.2(3) . . ?
C21 C18 C17 108.7(3) . . ?
C20 C19 C18 115.0(5) . . ?
C22 C21 C18 114.7(4) . . ?
O8 C23 O7 124.7(4) . . ?
O8 C23 C24 117.8(4) . . ?
O7 C23 C24 117.5(4) . . ?
C27B C24 C23 116.0(8) . . ?
C27A C24 C23 116.0(8) . . ?
C27B C24 C25 112.8(11) . . ?
C27A C24 C25 112.8(11) . . ?
C23 C24 C25 110.1(6) . . ?
C26 C25 C24 118.4(9) . . ?
C24 C27A C28A 126.6(18) . . ?
C24 C27B C28B 131.7(14) . . ?
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 O3 1.878(2) . ?
Mn1 O1 1.912(2) . ?
Mn1 O5 1.931(2) . ?
Mn1 O2 1.951(2) . ?
Mn1 O2 2.246(2) 2_666 ?
Mn1 N1 2.334(3) . ?
Mn1 Mn1 3.1700(9) 2_666 ?
Mn1 Mn2 3.2368(7) . ?
Mn1 Mn2 3.3742(7) 2_666 ?
O1 C1 1.378(4) . ?
O1 Mn2 2.137(2) . ?
N1 C2 1.463(5) . ?
N1 C4 1.471(5) . ?
N1 C5 1.481(5) . ?
C1 C2 1.393(6) . ?
Mn2 O7 2.104(3) . ?
Mn2 O3 2.278(2) 2_666 ?
Mn2 O4 2.337(3) 2_666 ?
Mn2 O2 2.342(2) 2_666 ?
Mn2 O6 2.384(3) . ?
Mn2 N2 2.440(3) 2_666 ?
O2 C3 1.415(4) . ?
N2 C12 1.472(5) . ?
N2 C10 1.473(5) . ?
N2 C13 1.484(5) . ?
O3 C9 1.405(4) . ?
C3 C4 1.522(5) . ?
O4 C11 1.414(5) . ?
O5 C17 1.303(4) . ?
C5 C6 1.513(6) . ?
O6 C17 1.220(4) . ?
C6 C7 1.519(7) . ?
O7 C23 1.268(5) . ?
C7 C8 1.503(8) . ?
O8 C23 1.239(5) . ?
C9 C10 1.499(6) . ?
C11 C12 1.479(7) . ?
C13 C14 1.508(5) . ?
C14 C15 1.514(6) . ?
C15 C16 1.515(7) . ?
C17 C18 1.525(5) . ?
C18 C19 1.509(6) . ?
C18 C21 1.519(6) . ?
C19 C20 1.489(8) . ?
C21 C22 1.512(6) . ?
C23 C24 1.500(7) . ?
C24 C27B 1.409(13) . ?
C24 C27A 1.409(13) . ?
C24 C25 1.502(13) . ?
C25 C26 1.408(14) . ?
C27A C28A 1.481(5) . ?
C27B C28B 1.492(5) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O4 H4 O8 0.870(19) 1.74(2) 2.608(5) 173(5) 2_666 yes
