#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:16:19 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258841 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/55/7705539.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_7705539
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                111.713(10)
_cell_angle_beta                 95.023(8)
_cell_angle_gamma                113.158(6)
_cell_formula_units_Z            1
_cell_length_a                   10.9695(13)
_cell_length_b                   12.706(2)
_cell_length_c                   14.559(2)
_cell_measurement_reflns_used    3878
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.51
_cell_measurement_theta_min      2.79
_cell_volume                     1667.6(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.982
_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  0.0651
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25552
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.565
_diffrn_reflns_theta_min         2.447
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_description       block
_exptl_crystal_F_000             706
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         6830
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0479P)²+0.5825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1154
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4665
_reflns_number_total             6830
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02652b2.cif
_cod_data_source_block           mn7_150k
_cod_depositor_comments
'Adding full bibliography for 7705539--7705542.cif.'
_cod_original_cell_volume        1667.6(4)
_cod_database_code               7705539
_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 0.63794(5) 0.62833(4) 0.55236(3) 0.01818(13) Uani 1 1 d . . . . .
O1 O 0.6748(2) 0.57802(19) 0.65642(14) 0.0215(5) Uani 1 1 d . . . . .
N1 N 0.8550(3) 0.6382(2) 0.55010(17) 0.0215(6) Uani 1 1 d . . . . .
C1 C 0.8141(3) 0.6525(4) 0.7151(2) 0.0358(9) Uani 1 1 d . . . . .
H1A H 0.830326 0.625892 0.768953 0.043 Uiso 1 1 calc R U . . .
H1B H 0.835605 0.743526 0.749187 0.043 Uiso 1 1 calc R U . . .
Mn2 Mn 0.49366(5) 0.52773(4) 0.70813(3) 0.02056(14) Uani 1 1 d . . . . .
O2 O 0.5799(2) 0.45908(18) 0.44390(14) 0.0190(4) Uani 1 1 d . . . . .
N2 N 0.4874(3) 0.6322(3) 0.25217(18) 0.0276(6) Uani 1 1 d . . . . .
C2 C 0.9056(3) 0.6354(3) 0.6462(2) 0.0291(8) Uani 1 1 d . . . . .
H2C H 1.000993 0.704538 0.681568 0.035 Uiso 1 1 calc R U . . .
H2D H 0.906441 0.552952 0.630082 0.035 Uiso 1 1 calc R U . . .
O3 O 0.6130(2) 0.66161(19) 0.43838(14) 0.0219(5) Uani 1 1 d . . . . .
C3 C 0.6797(3) 0.4149(3) 0.4465(2) 0.0228(7) Uani 1 1 d . . . . .
H3C H 0.653720 0.337293 0.382223 0.027 Uiso 1 1 calc R U . . .
H3D H 0.684694 0.393162 0.504930 0.027 Uiso 1 1 calc R U . . .
O4 O 0.3703(2) 0.3742(2) 0.12003(16) 0.0320(6) Uani 1 1 d . . . . .
C4 C 0.8185(3) 0.5191(3) 0.4584(2) 0.0233(7) Uani 1 1 d . . . . .
H4A H 0.890085 0.491189 0.464412 0.028 Uiso 1 1 calc R U . . .
H4B H 0.815345 0.534593 0.396597 0.028 Uiso 1 1 calc R U . . .
O5 O 0.6771(2) 0.79625(19) 0.65156(14) 0.0250(5) Uani 1 1 d . . . . .
C5 C 0.9480(3) 0.7533(3) 0.5408(2) 0.0282(8) Uani 1 1 d . . . . .
H5A H 0.966213 0.829433 0.604015 0.034 Uiso 1 1 calc R U . . .
H5B H 0.899086 0.757405 0.482687 0.034 Uiso 1 1 calc R U . . .
O6 O 0.5631(2) 0.7420(2) 0.76075(15) 0.0267(5) Uani 1 1 d . . . . .
C6 C 1.0851(3) 0.7614(3) 0.5241(3) 0.0310(8) Uani 1 1 d . . . . .
H6A H 1.068609 0.687280 0.459761 0.037 Uiso 1 1 calc R U . . .
H6B H 1.135214 0.757128 0.581518 0.037 Uiso 1 1 calc R U . . .
O7 O 0.3229(2) 0.52499(19) 0.76532(14) 0.0248(5) Uani 1 1 d . . . . .
C7 C 1.1737(4) 0.8836(3) 0.5174(3) 0.0390(9) Uani 1 1 d . . . . .
H7A H 1.121504 0.889912 0.462395 0.047 Uiso 1 1 calc R U . . .
H7B H 1.193980 0.957485 0.583145 0.047 Uiso 1 1 calc R U . . .
O8 O 0.4109(3) 0.6288(2) 0.93566(16) 0.0398(6) Uani 1 1 d . . . . .
C8 C 1.3078(4) 0.8894(4) 0.4955(4) 0.0604(13) Uani 1 1 d . . . . .
H8A H 1.361280 0.969630 0.491873 0.091 Uiso 1 1 calc R U . . .
H8B H 1.360756 0.884976 0.550504 0.091 Uiso 1 1 calc R U . . .
H8C H 1.288281 0.817404 0.429757 0.091 Uiso 1 1 calc R U . . .
C9 C 0.6003(4) 0.7674(3) 0.4382(2) 0.0287(8) Uani 1 1 d . . . . .
H9A H 0.686275 0.826641 0.431432 0.034 Uiso 1 1 calc R U . . .
H9B H 0.584436 0.813553 0.503790 0.034 Uiso 1 1 calc R U . . .
C10 C 0.4807(4) 0.7219(3) 0.3495(2) 0.0335(8) Uani 1 1 d . . . . .
H10A H 0.393205 0.678897 0.364453 0.040 Uiso 1 1 calc R U . . .
H10B H 0.481704 0.796254 0.341489 0.040 Uiso 1 1 calc R U . . .
C11 C 0.3447(4) 0.4547(3) 0.0830(2) 0.0372(9) Uani 1 1 d . . . . .
H11A H 0.250586 0.407866 0.036073 0.045 Uiso 1 1 calc R U . . .
H11B H 0.411136 0.480110 0.044052 0.045 Uiso 1 1 calc R U . . .
C12 C 0.3589(4) 0.5713(3) 0.1714(2) 0.0351(8) Uani 1 1 d . . . . .
H12A H 0.356507 0.633070 0.146100 0.042 Uiso 1 1 calc R U . . .
H12B H 0.279752 0.547279 0.200634 0.042 Uiso 1 1 calc R U . . .
C13 C 0.6103(4) 0.6951(3) 0.2200(2) 0.0308(8) Uani 1 1 d . . . . .
H13A H 0.612570 0.629266 0.157812 0.037 Uiso 1 1 calc R U . . .
H13B H 0.693580 0.726981 0.274980 0.037 Uiso 1 1 calc R U . . .
C14 C 0.6208(4) 0.8048(3) 0.1969(3) 0.0375(9) Uani 1 1 d . . . . .
H14A H 0.545115 0.772365 0.135869 0.045 Uiso 1 1 calc R U . . .
H14B H 0.609819 0.868066 0.255789 0.045 Uiso 1 1 calc R U . . .
C15 C 0.7575(5) 0.8692(4) 0.1771(3) 0.0518(11) Uani 1 1 d . . . . .
H15A H 0.764632 0.807815 0.114471 0.062 Uiso 1 1 calc R U . . .
H15B H 0.833158 0.894320 0.235448 0.062 Uiso 1 1 calc R U . . .
C16 C 0.7750(5) 0.9872(4) 0.1633(4) 0.0685(14) Uani 1 1 d . . . . .
H16A H 0.864699 1.025584 0.150643 0.103 Uiso 1 1 calc R U . . .
H16B H 0.701485 0.962631 0.104639 0.103 Uiso 1 1 calc R U . . .
H16C H 0.770010 1.049136 0.225614 0.103 Uiso 1 1 calc R U . . .
C17 C 0.6342(3) 0.8212(3) 0.7340(2) 0.0271(7) Uani 1 1 d . . . . .
C18 C 0.6760(5) 0.9625(3) 0.7985(3) 0.0529(12) Uani 1 1 d D . . . .
C19A C 0.535(2) 0.969(3) 0.820(2) 0.099(10) Uani 0.240(12) 1 d D U P A 1
H19A H 0.493842 0.915435 0.854215 0.148 Uiso 0.240(12) 1 calc R U P A 1
H19B H 0.556611 1.057672 0.864786 0.148 Uiso 0.240(12) 1 calc R U P A 1
H19C H 0.469095 0.938858 0.755012 0.148 Uiso 0.240(12) 1 calc R U P A 1
C20A C 0.734(2) 1.0406(16) 0.7495(14) 0.042(5) Uani 0.240(12) 1 d D U P A 1
H20A H 0.679568 0.998370 0.677708 0.063 Uiso 0.240(12) 1 calc R U P A 1
H20B H 0.733579 1.122737 0.784917 0.063 Uiso 0.240(12) 1 calc R U P A 1
H20C H 0.828998 1.054870 0.751976 0.063 Uiso 0.240(12) 1 calc R U P A 1
C21A C 0.743(2) 1.008(3) 0.9093(15) 0.164(16) Uani 0.240(12) 1 d D U P A 1
H21A H 0.753115 1.094334 0.951467 0.196 Uiso 0.240(12) 1 calc R U P A 1
H21D H 0.687226 0.949049 0.935953 0.196 Uiso 0.240(12) 1 calc R U P A 1
C22A C 0.8773(11) 1.0105(10) 0.9107(9) 0.189(4) Uani 0.240(12) 1 d D U P A 1
H22A H 0.927657 1.039720 0.981497 0.284 Uiso 0.240(12) 1 calc R U P A 1
H22B H 0.864417 0.924525 0.868131 0.284 Uiso 0.240(12) 1 calc R U P A 1
H22C H 0.929876 1.068863 0.883544 0.284 Uiso 0.240(12) 1 calc R U P A 1
C19B C 0.5926(8) 0.9784(5) 0.8756(5) 0.056(2) Uani 0.760(12) 1 d D U P A 2
H19D H 0.494146 0.927596 0.839604 0.084 Uiso 0.760(12) 1 calc R U P A 2
H19E H 0.615111 0.949420 0.925373 0.084 Uiso 0.760(12) 1 calc R U P A 2
H19F H 0.614735 1.068554 0.911603 0.084 Uiso 0.760(12) 1 calc R U P A 2
C20B C 0.6494(12) 1.0218(7) 0.7261(6) 0.080(3) Uani 0.760(12) 1 d D U P A 2
H20D H 0.550846 0.978536 0.690895 0.120 Uiso 0.760(12) 1 calc R U P A 2
H20E H 0.679102 1.112894 0.767118 0.120 Uiso 0.760(12) 1 calc R U P A 2
H20F H 0.701665 1.010965 0.675050 0.120 Uiso 0.760(12) 1 calc R U P A 2
C21B C 0.8279(8) 1.0366(8) 0.8461(6) 0.100(3) Uani 0.760(12) 1 d D U P A 2
H21B H 0.873997 1.024089 0.790320 0.120 Uiso 0.760(12) 1 calc R U P A 2
H21C H 0.851906 1.128298 0.879885 0.120 Uiso 0.760(12) 1 calc R U P A 2
C22B C 0.8773(11) 1.0105(10) 0.9107(9) 0.189(4) Uani 0.760(12) 1 d . U P A 2
H22D H 0.977190 1.064957 0.936503 0.284 Uiso 0.760(12) 1 calc R U P A 2
H22E H 0.835503 1.025365 0.968068 0.284 Uiso 0.760(12) 1 calc R U P A 2
H22F H 0.857674 0.920775 0.878176 0.284 Uiso 0.760(12) 1 calc R U P A 2
C23 C 0.3164(3) 0.5805(3) 0.8559(2) 0.0236(7) Uani 1 1 d . . . . .
C24 C 0.1849(3) 0.5936(3) 0.8659(2) 0.0263(7) Uani 1 1 d . . . . .
C25 C 0.1693(4) 0.6233(3) 0.9748(2) 0.0346(8) Uani 1 1 d . . . . .
H25A H 0.252175 0.699420 1.024355 0.052 Uiso 1 1 calc R U . . .
H25B H 0.088822 0.638677 0.980579 0.052 Uiso 1 1 calc R U . . .
H25C H 0.156772 0.550756 0.989152 0.052 Uiso 1 1 calc R U . . .
C26 C 0.2022(4) 0.7073(3) 0.8440(2) 0.0368(9) Uani 1 1 d . . . . .
H26A H 0.284443 0.783986 0.893888 0.055 Uiso 1 1 calc R U . . .
H26B H 0.212446 0.689334 0.774388 0.055 Uiso 1 1 calc R U . . .
H26C H 0.120895 0.721229 0.849764 0.055 Uiso 1 1 calc R U . . .
C27 C 0.0566(4) 0.4753(3) 0.7876(2) 0.0366(9) Uani 1 1 d . . . . .
H27A H -0.024827 0.489553 0.797073 0.044 Uiso 1 1 calc R U . . .
H27B H 0.063994 0.464745 0.717780 0.044 Uiso 1 1 calc R U . . .
C28 C 0.0324(4) 0.3532(4) 0.7938(3) 0.0531(11) Uani 1 1 d . . . . .
H28A H -0.051675 0.282463 0.741136 0.080 Uiso 1 1 calc R U . . .
H28B H 0.110995 0.336395 0.782500 0.080 Uiso 1 1 calc R U . . .
H28C H 0.021991 0.361253 0.861956 0.080 Uiso 1 1 calc R U . . .
H4 H 0.445(6) 0.361(5) 0.085(4) 0.115(19) Uiso 1 1 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 171.16(8) . . ?
O3 Mn1 O5 94.31(8) . . ?
O1 Mn1 O5 93.04(8) . . ?
O3 Mn1 O2 81.24(8) . . ?
O1 Mn1 O2 91.85(8) . . ?
O5 Mn1 O2 173.25(9) . . ?
O3 Mn1 O2 99.14(8) . 2_666 ?
O1 Mn1 O2 85.26(8) . 2_666 ?
O5 Mn1 O2 93.67(8) . 2_666 ?
O2 Mn1 O2 82.11(8) . 2_666 ?
O3 Mn1 N1 96.53(8) . . ?
O1 Mn1 N1 76.87(8) . . ?
O5 Mn1 N1 104.36(9) . . ?
O2 Mn1 N1 81.28(8) . . ?
O2 Mn1 N1 155.09(8) 2_666 . ?
O3 Mn1 Mn1 91.05(7) . 2_666 ?
O1 Mn1 Mn1 87.80(6) . 2_666 ?
O5 Mn1 Mn1 131.15(7) . 2_666 ?
O2 Mn1 Mn1 44.43(6) . 2_666 ?
O2 Mn1 Mn1 37.68(5) 2_666 2_666 ?
N1 Mn1 Mn1 123.19(6) . 2_666 ?
O3 Mn1 Mn2 146.26(7) . . ?
O1 Mn1 Mn2 39.32(6) . . ?
O5 Mn1 Mn2 86.14(6) . . ?
O2 Mn1 Mn2 94.74(6) . . ?
O2 Mn1 Mn2 47.27(5) 2_666 . ?
N1 Mn1 Mn2 116.09(6) . . ?
Mn1 Mn1 Mn2 64.63(2) 2_666 . ?
O3 Mn1 Mn2 39.46(6) . 2_666 ?
O1 Mn1 Mn2 134.31(6) . 2_666 ?
O5 Mn1 Mn2 132.09(6) . 2_666 ?
O2 Mn1 Mn2 42.57(6) . 2_666 ?
O2 Mn1 Mn2 85.10(5) 2_666 2_666 ?
N1 Mn1 Mn2 95.00(6) . 2_666 ?
Mn1 Mn1 Mn2 59.012(19) 2_666 2_666 ?
Mn2 Mn1 Mn2 123.638(19) . 2_666 ?
C1 O1 Mn1 111.19(18) . . ?
C1 O1 Mn2 128.83(17) . . ?
Mn1 O1 Mn2 105.90(9) . . ?
C4 N1 C2 112.5(2) . . ?
C4 N1 C5 112.7(2) . . ?
C2 N1 C5 113.1(2) . . ?
C4 N1 Mn1 101.03(17) . . ?
C2 N1 Mn1 105.47(17) . . ?
C5 N1 Mn1 111.19(18) . . ?
O1 C1 C2 109.5(3) . . ?
O7 Mn2 O1 165.34(8) . . ?
O7 Mn2 O3 100.01(8) . 2_666 ?
O1 Mn2 O3 89.45(7) . 2_666 ?
O7 Mn2 O6 85.59(8) . . ?
O1 Mn2 O6 80.01(8) . . ?
O3 Mn2 O6 140.10(7) 2_666 . ?
O7 Mn2 O4 88.48(8) . 2_666 ?
O1 Mn2 O4 90.59(8) . 2_666 ?
O3 Mn2 O4 143.15(8) 2_666 2_666 ?
O6 Mn2 O4 75.86(8) . 2_666 ?
O7 Mn2 O2 96.97(7) . 2_666 ?
O1 Mn2 O2 76.96(7) . 2_666 ?
O3 Mn2 O2 64.34(7) 2_666 2_666 ?
O6 Mn2 O2 75.79(7) . 2_666 ?
O4 Mn2 O2 150.59(8) 2_666 2_666 ?
O7 Mn2 N2 97.06(8) . 2_666 ?
O1 Mn2 N2 96.49(8) . 2_666 ?
O3 Mn2 N2 72.07(8) 2_666 2_666 ?
O6 Mn2 N2 146.96(9) . 2_666 ?
O4 Mn2 N2 71.32(8) 2_666 2_666 ?
O2 Mn2 N2 135.84(8) 2_666 2_666 ?
O7 Mn2 Mn1 135.25(6) . . ?
O1 Mn2 Mn1 34.77(5) . . ?
O3 Mn2 Mn1 81.86(5) 2_666 . ?
O6 Mn2 Mn1 67.61(5) . . ?
O4 Mn2 Mn1 116.61(6) 2_666 . ?
O2 Mn2 Mn1 43.33(5) 2_666 . ?
N2 Mn2 Mn1 125.10(6) 2_666 . ?
O7 Mn2 Mn2 122.65(6) . 2_666 ?
O1 Mn2 Mn2 54.76(5) . 2_666 ?
O3 Mn2 Mn2 54.91(5) 2_666 2_666 ?
O6 Mn2 Mn2 88.71(5) . 2_666 ?
O4 Mn2 Mn2 144.36(6) 2_666 2_666 ?
O2 Mn2 Mn2 27.49(5) 2_666 2_666 ?
N2 Mn2 Mn2 116.24(6) 2_666 2_666 ?
Mn1 Mn2 Mn2 28.987(11) . 2_666 ?
C3 O2 Mn1 113.42(17) . . ?
C3 O2 Mn1 129.75(17) . 2_666 ?
Mn1 O2 Mn1 97.89(8) . 2_666 ?
C3 O2 Mn2 117.61(15) . 2_666 ?
Mn1 O2 Mn2 103.93(8) . 2_666 ?
Mn1 O2 Mn2 89.39(7) 2_666 2_666 ?
C12 N2 C10 110.6(3) . . ?
C12 N2 C13 112.1(2) . . ?
C10 N2 C13 111.9(3) . . ?
C12 N2 Mn2 108.19(19) . 2_666 ?
C10 N2 Mn2 104.16(17) . 2_666 ?
C13 N2 Mn2 109.52(19) . 2_666 ?
N1 C2 C1 109.9(3) . . ?
C9 O3 Mn1 126.79(17) . . ?
C9 O3 Mn2 118.69(17) . 2_666 ?
Mn1 O3 Mn2 109.13(9) . 2_666 ?
O2 C3 C4 108.8(2) . . ?
C11 O4 Mn2 116.85(19) . 2_666 ?
N1 C4 C3 110.8(2) . . ?
C17 O5 Mn1 125.18(19) . . ?
N1 C5 C6 116.1(3) . . ?
C17 O6 Mn2 134.6(2) . . ?
C5 C6 C7 112.0(3) . . ?
C23 O7 Mn2 130.7(2) . . ?
C8 C7 C6 112.4(3) . . ?
O3 C9 C10 109.2(3) . . ?
N2 C10 C9 111.5(3) . . ?
O4 C11 C12 110.0(3) . . ?
N2 C12 C11 111.9(3) . . ?
N2 C13 C14 117.4(3) . . ?
C15 C14 C13 111.8(3) . . ?
C14 C15 C16 112.4(4) . . ?
O6 C17 O5 125.5(3) . . ?
O6 C17 C18 119.6(3) . . ?
O5 C17 C18 114.8(3) . . ?
C20A C18 C21A 118.9(15) . . ?
C21B C18 C19B 113.5(5) . . ?
C20A C18 C17 114.0(8) . . ?
C21B C18 C17 110.7(4) . . ?
C21A C18 C17 112.3(14) . . ?
C19B C18 C17 110.7(3) . . ?
C21B C18 C20B 103.5(5) . . ?
C19B C18 C20B 108.6(5) . . ?
C17 C18 C20B 109.5(4) . . ?
C20A C18 C19A 108.9(12) . . ?
C21A C18 C19A 93.8(12) . . ?
C17 C18 C19A 106.1(10) . . ?
C22A C21A C18 104.6(14) . . ?
C22B C21B C18 116.9(9) . . ?
O8 C23 O7 124.9(3) . . ?
O8 C23 C24 118.6(3) . . ?
O7 C23 C24 116.5(3) . . ?
C27 C24 C25 110.2(3) . . ?
C27 C24 C23 112.1(3) . . ?
C25 C24 C23 111.3(3) . . ?
C27 C24 C26 108.8(3) . . ?
C25 C24 C26 108.8(3) . . ?
C23 C24 C26 105.5(3) . . ?
C28 C27 C24 114.9(3) . . ?
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 1.8809(18) . ?
Mn1 O1 1.9183(19) . ?
Mn1 O5 1.927(2) . ?
Mn1 O2 1.939(2) . ?
Mn1 O2 2.220(2) 2_666 ?
Mn1 N1 2.338(3) . ?
Mn1 Mn1 3.1414(10) 2_666 ?
Mn1 Mn2 3.2348(7) . ?
Mn1 Mn2 3.4093(9) 2_666 ?
O1 C1 1.413(4) . ?
O1 Mn2 2.131(2) . ?
N1 C4 1.472(4) . ?
N1 C2 1.477(4) . ?
N1 C5 1.483(4) . ?
C1 C2 1.499(4) . ?
Mn2 O7 2.109(2) . ?
Mn2 O3 2.293(2) 2_666 ?
Mn2 O6 2.303(2) . ?
Mn2 O4 2.370(2) 2_666 ?
Mn2 O2 2.3763(19) 2_666 ?
Mn2 N2 2.385(3) 2_666 ?
Mn2 Mn2 5.8571(12) 2_666 ?
O2 C3 1.416(3) . ?
N2 C12 1.466(4) . ?
N2 C10 1.483(4) . ?
N2 C13 1.489(4) . ?
O3 C9 1.405(3) . ?
C3 C4 1.517(4) . ?
O4 C11 1.421(4) . ?
O5 C17 1.302(3) . ?
C5 C6 1.514(4) . ?
O6 C17 1.224(4) . ?
C6 C7 1.518(4) . ?
O7 C23 1.268(3) . ?
C7 C8 1.512(5) . ?
O8 C23 1.249(4) . ?
C9 C10 1.509(5) . ?
C11 C12 1.499(5) . ?
C13 C14 1.514(4) . ?
C14 C15 1.513(5) . ?
C15 C16 1.526(5) . ?
C17 C18 1.532(5) . ?
C18 C20A 1.416(13) . ?
C18 C21B 1.492(8) . ?
C18 C21A 1.498(17) . ?
C18 C19B 1.515(6) . ?
C18 C20B 1.571(7) . ?
C18 C19A 1.638(15) . ?
C21A C22A 1.464(18) . ?
C21B C22B 1.254(11) . ?
C23 C24 1.530(4) . ?
C24 C27 1.526(5) . ?
C24 C25 1.530(4) . ?
C24 C26 1.536(4) . ?
C27 C28 1.507(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 1.04(5) 1.60(6) 2.610(3) 163(5) 2_666 yes
