#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:16:19 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258841 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/55/7705540.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_7705540
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                111.755(3)
_cell_angle_beta                 94.625(3)
_cell_angle_gamma                113.785(3)
_cell_formula_units_Z            1
_cell_length_a                   11.0215(6)
_cell_length_b                   13.0845(8)
_cell_length_c                   14.7338(8)
_cell_measurement_reflns_used    6373
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.49
_cell_measurement_theta_min      2.41
_cell_volume                     1738.38(19)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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_R_equivalents  0.1415
_diffrn_reflns_av_unetI/netI     0.1111
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_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       -17
_diffrn_reflns_number            28200
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.244
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6192
_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            yellow
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_description       block
_exptl_crystal_F_000             706
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.074
_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     393
_refine_ls_number_reflns         6091
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1395
_refine_ls_R_factor_gt           0.0750
_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)+(0.0682P)²+0.2732P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1552
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3612
_reflns_number_total             6091
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02652b2.cif
_cod_data_source_block           mn7
_cod_depositor_comments
'Adding full bibliography for 7705539--7705542.cif.'
_cod_original_cell_volume        1738.37(18)
_cod_database_code               7705540
_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 0.63733(7) 0.62751(7) 0.55119(5) 0.0314(2) Uani 1 1 d . . . . .
O1 O 0.6745(3) 0.5794(3) 0.6533(2) 0.0364(8) Uani 1 1 d . . . . .
N1 N 0.8546(4) 0.6413(4) 0.5478(3) 0.0402(10) Uani 1 1 d . . . . .
C1 C 0.8138(6) 0.6386(8) 0.7056(5) 0.087(2) Uani 1 1 d . . . . .
H1A H 0.825861 0.594372 0.742870 0.105 Uiso 1 1 calc R U . . .
H1B H 0.837701 0.722191 0.754991 0.105 Uiso 1 1 calc R U . . .
Mn2 Mn 0.49409(7) 0.52578(7) 0.70514(5) 0.0359(2) Uani 1 1 d . . . . .
O2 O 0.5808(3) 0.4624(3) 0.4436(2) 0.0312(7) Uani 1 1 d . . . . .
N2 N 0.4879(4) 0.6316(4) 0.2552(3) 0.0463(11) Uani 1 1 d . . . . .
C2 C 0.9073(5) 0.6472(6) 0.6454(4) 0.0660(18) Uani 1 1 d . . . . .
H2A H 0.930473 0.580006 0.632514 0.079 Uiso 1 1 calc R U . . .
H2B H 0.991273 0.725087 0.683270 0.079 Uiso 1 1 calc R U . . .
O3 O 0.6092(3) 0.6594(3) 0.4391(2) 0.0390(8) Uani 1 1 d . . . . .
C3 C 0.6807(4) 0.4211(4) 0.4478(3) 0.0373(12) Uani 1 1 d . . . . .
H3A H 0.656362 0.347097 0.385714 0.045 Uiso 1 1 calc R U . . .
H3B H 0.683446 0.399868 0.504204 0.045 Uiso 1 1 calc R U . . .
O4 O 0.3688(4) 0.3795(4) 0.1263(3) 0.0571(11) Uani 1 1 d . . . . .
C4 C 0.8195(5) 0.5219(5) 0.4611(4) 0.0472(14) Uani 1 1 d . . . . .
H4A H 0.888917 0.496619 0.471570 0.057 Uiso 1 1 calc R U . . .
H4B H 0.820310 0.533089 0.399616 0.057 Uiso 1 1 calc R U . . .
O5 O 0.6781(3) 0.7908(3) 0.6495(2) 0.0460(9) Uani 1 1 d . . . . .
C5 C 0.9445(6) 0.7507(5) 0.5325(4) 0.0632(17) Uani 1 1 d . . . . .
H5A H 0.958060 0.825437 0.589887 0.076 Uiso 1 1 calc R U . . .
H5B H 0.895664 0.746732 0.472493 0.076 Uiso 1 1 calc R U . . .
O6 O 0.5644(4) 0.7379(3) 0.7576(2) 0.0490(9) Uani 1 1 d . . . . .
C6 C 1.0828(6) 0.7642(6) 0.5209(5) 0.0712(18) Uani 1 1 d . . . . .
H6A H 1.071024 0.691169 0.462616 0.085 Uiso 1 1 calc R U . . .
H6B H 1.133308 0.768900 0.580568 0.085 Uiso 1 1 calc R U . . .
O7 O 0.3244(3) 0.5245(3) 0.7632(2) 0.0450(9) Uani 1 1 d . . . . .
C7 C 1.1658(7) 0.8795(6) 0.5069(6) 0.091(2) Uani 1 1 d . . . . .
H7A H 1.114068 0.875865 0.448280 0.109 Uiso 1 1 calc R U . . .
H7B H 1.179611 0.952648 0.565953 0.109 Uiso 1 1 calc R U . . .
O8 O 0.4141(4) 0.6251(4) 0.9299(3) 0.0778(14) Uani 1 1 d . . . . .
C8 C 1.3034(8) 0.8920(8) 0.4923(7) 0.133(4) Uani 1 1 d . . . . .
H8A H 1.351996 0.965912 0.483736 0.200 Uiso 1 1 calc R U . . .
H8B H 1.355824 0.897375 0.550661 0.200 Uiso 1 1 calc R U . . .
H8C H 1.290293 0.820606 0.433011 0.200 Uiso 1 1 calc R U . . .
C9 C 0.6000(6) 0.7633(5) 0.4389(4) 0.0527(15) Uani 1 1 d . . . . .
H9A H 0.685499 0.819461 0.432672 0.063 Uiso 1 1 calc R U . . .
H9B H 0.584517 0.807885 0.502135 0.063 Uiso 1 1 calc R U . . .
C10 C 0.4830(6) 0.7204(5) 0.3513(4) 0.0590(16) Uani 1 1 d . . . . .
H10A H 0.396390 0.680582 0.365684 0.071 Uiso 1 1 calc R U . . .
H10B H 0.486912 0.791960 0.343417 0.071 Uiso 1 1 calc R U . . .
C11 C 0.3434(6) 0.4569(6) 0.0898(4) 0.0664(17) Uani 1 1 d . . . . .
H11A H 0.250739 0.411761 0.045134 0.080 Uiso 1 1 calc R U . . .
H11B H 0.407568 0.480535 0.051034 0.080 Uiso 1 1 calc R U . . .
C12 C 0.3593(6) 0.5708(6) 0.1764(4) 0.0649(17) Uani 1 1 d . . . . .
H12A H 0.356640 0.628952 0.151309 0.078 Uiso 1 1 calc R U . . .
H12B H 0.282496 0.548227 0.205601 0.078 Uiso 1 1 calc R U . . .
C13 C 0.6086(6) 0.6915(5) 0.2217(4) 0.0539(15) Uani 1 1 d . . . . .
H13A H 0.609446 0.627857 0.161450 0.065 Uiso 1 1 calc R U . . .
H13B H 0.690862 0.722827 0.274196 0.065 Uiso 1 1 calc R U . . .
C14 C 0.6189(7) 0.7976(6) 0.1978(5) 0.0703(18) Uani 1 1 d . . . . .
H14A H 0.542850 0.765608 0.139984 0.084 Uiso 1 1 calc R U . . .
H14B H 0.610552 0.859010 0.255277 0.084 Uiso 1 1 calc R U . . .
C15 C 0.7524(8) 0.8598(7) 0.1744(6) 0.098(2) Uani 1 1 d . . . . .
H15A H 0.828492 0.887323 0.230510 0.117 Uiso 1 1 calc R U . . .
H15B H 0.758237 0.799342 0.114491 0.117 Uiso 1 1 calc R U . . .
C16 C 0.7669(10) 0.9694(8) 0.1565(7) 0.150(4) Uani 1 1 d . . . . .
H16A H 0.853504 1.005172 0.141970 0.225 Uiso 1 1 calc R U . . .
H16B H 0.693153 0.942558 0.099934 0.225 Uiso 1 1 calc R U . . .
H16C H 0.763435 1.030573 0.215999 0.225 Uiso 1 1 calc R U . . .
C17 C 0.6400(6) 0.8158(5) 0.7326(4) 0.0510(14) Uani 1 1 d . . . . .
C18 C 0.6859(10) 0.9564(7) 0.8004(5) 0.111(3) Uani 1 1 d D . . . .
C19A C 0.541(2) 0.967(3) 0.798(3) 0.172(15) Uani 0.374(17) 1 d D U P A 1
H19A H 0.484263 0.917981 0.827873 0.259 Uiso 0.374(17) 1 calc R U P A 1
H19B H 0.561906 1.052771 0.836515 0.259 Uiso 0.374(17) 1 calc R U P A 1
H19C H 0.491946 0.937700 0.729419 0.259 Uiso 0.374(17) 1 calc R U P A 1
C20A C 0.752(3) 1.0369(14) 0.7530(14) 0.086(8) Uani 0.374(17) 1 d D U P A 1
H20A H 0.707090 0.994636 0.681525 0.129 Uiso 0.374(17) 1 calc R U P A 1
H20B H 0.744333 1.112239 0.782992 0.129 Uiso 0.374(17) 1 calc R U P A 1
H20C H 0.847235 1.056796 0.763233 0.129 Uiso 0.374(17) 1 calc R U P A 1
C21A C 0.725(3) 0.987(4) 0.9100(16) 0.208(19) Uani 0.374(17) 1 d D U P A 1
H21A H 0.667349 0.922466 0.927475 0.249 Uiso 0.374(17) 1 calc R U P A 1
H21B H 0.735519 1.067994 0.955807 0.249 Uiso 0.374(17) 1 calc R U P A 1
C22A C 0.8575(18) 0.9866(16) 0.8929(13) 0.262(8) Uani 0.374(17) 1 d D U P A 1
H22A H 0.915028 1.005188 0.955275 0.394 Uiso 0.374(17) 1 calc R U P A 1
H22B H 0.837723 0.905854 0.842382 0.394 Uiso 0.374(17) 1 calc R U P A 1
H22C H 0.904376 1.048141 0.870082 0.394 Uiso 0.374(17) 1 calc R U P A 1
C19B C 0.6095(16) 0.9698(11) 0.8808(9) 0.112(6) Uani 0.626(17) 1 d D U P A 2
H19D H 0.513348 0.911817 0.850585 0.168 Uiso 0.626(17) 1 calc R U P A 2
H19E H 0.645436 0.953118 0.932153 0.168 Uiso 0.626(17) 1 calc R U P A 2
H19F H 0.620947 1.053107 0.910895 0.168 Uiso 0.626(17) 1 calc R U P A 2
C20B C 0.627(3) 1.0076(17) 0.7319(12) 0.173(9) Uani 0.626(17) 1 d D U P A 2
H20D H 0.527979 0.966885 0.714991 0.259 Uiso 0.626(17) 1 calc R U P A 2
H20E H 0.661416 1.095804 0.769520 0.259 Uiso 0.626(17) 1 calc R U P A 2
H20F H 0.655999 0.990305 0.670737 0.259 Uiso 0.626(17) 1 calc R U P A 2
C21B C 0.8375(17) 1.030(2) 0.8174(18) 0.240(13) Uani 0.626(17) 1 d D U P A 2
H21C H 0.870753 1.001229 0.758975 0.289 Uiso 0.626(17) 1 calc R U P A 2
H21D H 0.870561 1.119643 0.845526 0.289 Uiso 0.626(17) 1 calc R U P A 2
C22B C 0.8575(18) 0.9866(16) 0.8929(13) 0.262(8) Uani 0.626(17) 1 d D U P A 2
H22D H 0.954302 1.020458 0.921944 0.394 Uiso 0.626(17) 1 calc R U P A 2
H22E H 0.815601 1.013188 0.945394 0.394 Uiso 0.626(17) 1 calc R U P A 2
H22F H 0.815789 0.897286 0.860679 0.394 Uiso 0.626(17) 1 calc R U P A 2
C23 C 0.3197(6) 0.5786(5) 0.8535(4) 0.0489(14) Uani 1 1 d . . . . .
C24 C 0.1921(6) 0.5934(6) 0.8659(4) 0.0597(17) Uani 1 1 d . . . . .
C25 C 0.1815(7) 0.6298(7) 0.9747(4) 0.084(2) Uani 1 1 d . . . . .
H25A H 0.265417 0.701941 1.020045 0.126 Uiso 1 1 calc R U . . .
H25B H 0.105825 0.648241 0.981241 0.126 Uiso 1 1 calc R U . . .
H25C H 0.166578 0.562107 0.991339 0.126 Uiso 1 1 calc R U . . .
C26 C 0.2068(8) 0.7040(8) 0.8383(5) 0.104(3) Uani 1 1 d . . . . .
H26A H 0.288874 0.778579 0.883256 0.156 Uiso 1 1 calc R U . . .
H26B H 0.212410 0.682243 0.769498 0.156 Uiso 1 1 calc R U . . .
H26C H 0.128115 0.717609 0.845365 0.156 Uiso 1 1 calc R U . . .
C27 C 0.0654(8) 0.4833(9) 0.7945(6) 0.112(3) Uani 1 1 d . . . . .
H27A H 0.070545 0.469191 0.725839 0.135 Uiso 1 1 calc R U . . .
H27B H -0.012029 0.499671 0.804603 0.135 Uiso 1 1 calc R U . . .
C28 C 0.0399(9) 0.3682(9) 0.8057(7) 0.133(3) Uani 1 1 d . . . . .
H28A H -0.044160 0.299829 0.757013 0.199 Uiso 1 1 calc R U . . .
H28B H 0.115023 0.350108 0.794150 0.199 Uiso 1 1 calc R U . . .
H28C H 0.032390 0.380611 0.872971 0.199 Uiso 1 1 calc R U . . .
H4 H 0.434(7) 0.363(7) 0.098(5) 0.11(3) 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 171.85(13) . . ?
O3 Mn1 O5 94.27(14) . . ?
O1 Mn1 O5 92.77(14) . . ?
O3 Mn1 O2 81.43(13) . . ?
O1 Mn1 O2 91.82(13) . . ?
O5 Mn1 O2 174.13(13) . . ?
O3 Mn1 O2 99.13(12) . 2_666 ?
O1 Mn1 O2 84.37(11) . 2_666 ?
O5 Mn1 O2 94.68(13) . 2_666 ?
O2 Mn1 O2 82.12(12) . 2_666 ?
O3 Mn1 N1 96.93(13) . . ?
O1 Mn1 N1 77.41(13) . . ?
O5 Mn1 N1 103.42(15) . . ?
O2 Mn1 N1 81.16(13) . . ?
O2 Mn1 N1 154.76(13) 2_666 . ?
O3 Mn1 Mn1 91.17(10) . 2_666 ?
O1 Mn1 Mn1 87.14(10) . 2_666 ?
O5 Mn1 Mn1 132.13(11) . 2_666 ?
O2 Mn1 Mn1 44.49(8) . 2_666 ?
O2 Mn1 Mn1 37.63(7) 2_666 2_666 ?
N1 Mn1 Mn1 123.04(11) . 2_666 ?
O3 Mn1 Mn2 145.62(10) . . ?
O1 Mn1 Mn2 39.00(9) . . ?
O5 Mn1 Mn2 86.74(10) . . ?
O2 Mn1 Mn2 94.54(9) . . ?
O2 Mn1 Mn2 46.66(7) 2_666 . ?
N1 Mn1 Mn2 116.28(10) . . ?
Mn1 Mn1 Mn2 64.10(3) 2_666 . ?
O3 Mn1 Mn2 39.70(10) . 2_666 ?
O1 Mn1 Mn2 134.11(10) . 2_666 ?
O5 Mn1 Mn2 132.64(10) . 2_666 ?
O2 Mn1 Mn2 42.43(8) . 2_666 ?
O2 Mn1 Mn2 85.41(7) 2_666 2_666 ?
N1 Mn1 Mn2 94.79(9) . 2_666 ?
Mn1 Mn1 Mn2 59.23(2) 2_666 2_666 ?
Mn2 Mn1 Mn2 123.33(2) . 2_666 ?
C1 O1 Mn1 114.3(3) . . ?
C1 O1 Mn2 130.6(3) . . ?
Mn1 O1 Mn2 106.73(13) . . ?
C2 N1 C4 112.5(4) . . ?
C2 N1 C5 113.3(4) . . ?
C4 N1 C5 112.6(4) . . ?
C2 N1 Mn1 104.3(3) . . ?
C4 N1 Mn1 101.6(3) . . ?
C5 N1 Mn1 111.6(3) . . ?
O1 C1 C2 115.9(5) . . ?
O7 Mn2 O1 163.39(13) . . ?
O7 Mn2 O3 101.55(12) . 2_666 ?
O1 Mn2 O3 89.27(11) . 2_666 ?
O7 Mn2 O6 84.77(13) . . ?
O1 Mn2 O6 78.90(12) . . ?
O3 Mn2 O6 140.40(12) 2_666 . ?
O7 Mn2 O2 96.45(11) . 2_666 ?
O1 Mn2 O2 76.62(10) . 2_666 ?
O3 Mn2 O2 64.86(10) 2_666 2_666 ?
O6 Mn2 O2 75.63(11) . 2_666 ?
O7 Mn2 O4 88.67(13) . 2_666 ?
O1 Mn2 O4 90.49(13) . 2_666 ?
O3 Mn2 O4 141.89(13) 2_666 2_666 ?
O6 Mn2 O4 76.50(13) . 2_666 ?
O2 Mn2 O4 151.05(13) 2_666 2_666 ?
O7 Mn2 N2 97.39(14) . 2_666 ?
O1 Mn2 N2 98.00(13) . 2_666 ?
O3 Mn2 N2 71.44(12) 2_666 2_666 ?
O6 Mn2 N2 147.20(13) . 2_666 ?
O2 Mn2 N2 135.94(12) 2_666 2_666 ?
O4 Mn2 N2 70.86(14) 2_666 2_666 ?
O7 Mn2 Mn1 134.24(9) . . ?
O1 Mn2 Mn1 34.27(8) . . ?
O3 Mn2 Mn1 82.08(8) 2_666 . ?
O6 Mn2 Mn1 66.91(9) . . ?
O2 Mn2 Mn1 43.47(7) 2_666 . ?
O4 Mn2 Mn1 116.48(10) 2_666 . ?
N2 Mn2 Mn1 126.03(10) 2_666 . ?
O7 Mn2 Mn2 122.57(9) . 2_666 ?
O1 Mn2 Mn2 54.36(7) . 2_666 ?
O3 Mn2 Mn2 55.15(8) 2_666 2_666 ?
O6 Mn2 Mn2 88.30(9) . 2_666 ?
O2 Mn2 Mn2 27.66(7) 2_666 2_666 ?
O4 Mn2 Mn2 144.09(10) 2_666 2_666 ?
N2 Mn2 Mn2 116.67(10) 2_666 2_666 ?
Mn1 Mn2 Mn2 29.045(14) . 2_666 ?
C3 O2 Mn1 113.2(2) . . ?
C3 O2 Mn1 128.3(3) . 2_666 ?
Mn1 O2 Mn1 97.88(12) . 2_666 ?
C3 O2 Mn2 119.0(3) . 2_666 ?
Mn1 O2 Mn2 103.79(13) . 2_666 ?
Mn1 O2 Mn2 89.87(10) 2_666 2_666 ?
C12 N2 C13 111.8(4) . . ?
C12 N2 C10 110.9(4) . . ?
C13 N2 C10 112.0(4) . . ?
C12 N2 Mn2 107.6(3) . 2_666 ?
C13 N2 Mn2 109.7(3) . 2_666 ?
C10 N2 Mn2 104.6(3) . 2_666 ?
C1 C2 N1 113.9(4) . . ?
C9 O3 Mn1 127.6(3) . . ?
C9 O3 Mn2 119.7(3) . 2_666 ?
Mn1 O3 Mn2 108.71(15) . 2_666 ?
O2 C3 C4 109.7(4) . . ?
C11 O4 Mn2 117.5(3) . 2_666 ?
N1 C4 C3 112.0(4) . . ?
C17 O5 Mn1 125.5(3) . . ?
N1 C5 C6 116.7(5) . . ?
C17 O6 Mn2 133.9(3) . . ?
C5 C6 C7 112.1(5) . . ?
C23 O7 Mn2 130.5(3) . . ?
C8 C7 C6 112.4(6) . . ?
O3 C9 C10 109.2(4) . . ?
N2 C10 C9 111.8(4) . . ?
O4 C11 C12 110.1(5) . . ?
N2 C12 C11 112.4(5) . . ?
N2 C13 C14 117.4(5) . . ?
C15 C14 C13 112.8(6) . . ?
C16 C15 C14 113.2(7) . . ?
O6 C17 O5 125.2(5) . . ?
O6 C17 C18 118.7(5) . . ?
O5 C17 C18 115.9(5) . . ?
C20A C18 C21A 126.3(17) . . ?
C21B C18 C19B 125.6(12) . . ?
C20A C18 C17 113.5(8) . . ?
C21A C18 C17 110.7(16) . . ?
C21B C18 C17 109.1(12) . . ?
C19B C18 C17 110.3(7) . . ?
C21B C18 C20B 100.4(12) . . ?
C19B C18 C20B 101.5(11) . . ?
C17 C18 C20B 107.7(8) . . ?
C20A C18 C19A 99.3(14) . . ?
C21A C18 C19A 97.2(14) . . ?
C17 C18 C19A 105.1(12) . . ?
C21B C18 C22B 45.8(8) . . ?
C19B C18 C22B 94.8(8) . . ?
C17 C18 C22B 95.0(7) . . ?
C20B C18 C22B 144.9(11) . . ?
C20A C18 C22A 99.4(12) . . ?
C21A C18 C22A 47.5(9) . . ?
C17 C18 C22A 95.0(7) . . ?
C19A C18 C22A 144.2(13) . . ?
C18 C21A C22A 85.9(14) . . ?
C21A C22A C18 46.6(8) . . ?
C22B C21B C18 87.2(13) . . ?
C21B C22B C18 47.0(8) . . ?
O8 C23 O7 124.6(5) . . ?
O8 C23 C24 118.5(5) . . ?
O7 C23 C24 116.8(4) . . ?
C27 C24 C23 112.8(5) . . ?
C27 C24 C25 110.9(5) . . ?
C23 C24 C25 112.1(4) . . ?
C27 C24 C26 106.4(6) . . ?
C23 C24 C26 106.1(5) . . ?
C25 C24 C26 108.2(5) . . ?
C24 C27 C28 113.6(7) . . ?
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 1.879(3) . ?
Mn1 O1 1.908(3) . ?
Mn1 O5 1.922(3) . ?
Mn1 O2 1.945(3) . ?
Mn1 O2 2.232(3) 2_666 ?
Mn1 N1 2.334(4) . ?
Mn1 Mn1 3.1556(14) 2_666 ?
Mn1 Mn2 3.2450(10) . ?
Mn1 Mn2 3.3975(9) 2_666 ?
O1 C1 1.399(6) . ?
O1 Mn2 2.132(3) . ?
N1 C2 1.469(6) . ?
N1 C4 1.476(6) . ?
N1 C5 1.488(7) . ?
C1 C2 1.410(7) . ?
Mn2 O7 2.115(3) . ?
Mn2 O3 2.291(3) 2_666 ?
Mn2 O6 2.342(4) . ?
Mn2 O2 2.360(3) 2_666 ?
Mn2 O4 2.364(4) 2_666 ?
Mn2 N2 2.414(4) 2_666 ?
Mn2 Mn2 5.8470(13) 2_666 ?
O2 C3 1.416(5) . ?
N2 C12 1.459(6) . ?
N2 C13 1.477(6) . ?
N2 C10 1.484(6) . ?
O3 C9 1.405(5) . ?
C3 C4 1.500(6) . ?
O4 C11 1.416(6) . ?
O5 C17 1.295(6) . ?
C5 C6 1.495(7) . ?
O6 C17 1.229(6) . ?
C6 C7 1.518(8) . ?
O7 C23 1.272(5) . ?
C7 C8 1.500(9) . ?
O8 C23 1.230(6) . ?
C9 C10 1.501(7) . ?
C11 C12 1.491(8) . ?
C13 C14 1.517(7) . ?
C14 C15 1.506(9) . ?
C15 C16 1.502(10) . ?
C17 C18 1.563(9) . ?
C18 C20A 1.461(14) . ?
C18 C21A 1.489(17) . ?
C18 C21B 1.497(15) . ?
C18 C19B 1.507(11) . ?
C18 C20B 1.624(14) . ?
C18 C19A 1.663(16) . ?
C18 C22B 2.04(2) . ?
C18 C22A 2.04(2) . ?
C21A C22A 1.510(18) . ?
C21B C22B 1.467(16) . ?
C23 C24 1.511(7) . ?
C24 C27 1.466(10) . ?
C24 C25 1.522(7) . ?
C24 C26 1.595(9) . ?
C27 C28 1.491(11) . ?
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 0.92(7) 1.71(7) 2.610(5) 164(7) 2_666 yes
