#------------------------------------------------------------------------------
#$Date: 2016-10-31 09:18:11 +0200 (Mon, 31 Oct 2016) $
#$Revision: 187702 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/69/7226967.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_7226967
loop_
_publ_author_name
'Giannopoulos, Dimosthenis'
'Cunha-Silva, Luis'
'Ballesteros-Garrido, Rafael'
'Ballesteros, Rafael'
'Abarca, Belén'
'Escuer, Albert'
'Stamatatos, Theocharis'
_publ_section_title
;
 New structural motifs in Mn cluster chemistry from the ketone/gem-diol
 and bis(gem¬-diol) forms of 2,6-di-(2-pyridylcarbonyl)pyridine:
 {MnII4MnIII2} and {MnII4MnIII6} complexes
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA22953K
_journal_year                    2016
_chemical_formula_moiety         'C46 H50 Cl4 Mn6 N28 O10'
_chemical_formula_sum            'C46 H50 Cl4 Mn6 N28 O10'
_chemical_formula_weight         1626.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             '27 July 2016'
_audit_creation_method           'SHELXL-2014/7 and enCIFer'
_audit_update_record
;
2016-09-07 deposited with the CCDC.
2016-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                113.964(4)
_cell_angle_beta                 104.709(4)
_cell_angle_gamma                97.420(4)
_cell_formula_units_Z            1
_cell_length_a                   10.6867(9)
_cell_length_b                   12.6297(12)
_cell_length_c                   14.2706(13)
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.69
_cell_measurement_theta_min      2.68
_cell_volume                     1642.6(3)
_computing_cell_refinement       'SAINT (Bruker AXS Inc., 2012)'
_computing_data_collection       'APEX2 (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT (Bruker AXS Inc., 2012)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25410
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        24.692
_diffrn_reflns_theta_max         24.692
_diffrn_reflns_theta_min         3.646
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.356
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
'SADABS V2012/1 (Bruker AXS Inc.)' 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_description       plate
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.953
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         5448
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0419P)²+7.7972P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1372
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4161
_reflns_number_total             5448
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ra22953k1.cif
_cod_data_source_block           dg557a
_cod_database_code               7226967
_shelx_shelxl_version_number     2014/7
_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   0.911
_shelx_estimated_absorpt_t_max   0.960
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
Mn1 Mn 0.64079(7) 0.48289(7) 0.48166(6) 0.0208(2) Uani 1 1 d . .
Mn2 Mn 0.66686(8) 0.68543(8) 0.76632(6) 0.0258(2) Uani 1 1 d . .
Mn3 Mn 0.58860(8) 0.93761(8) 0.75636(7) 0.0284(2) Uani 1 1 d . .
Cl2 Cl 0.78515(15) 1.10092(14) 0.81770(13) 0.0403(4) Uani 1 1 d . .
Cl1 Cl 0.59475(15) 0.86851(14) 0.89354(11) 0.0374(4) Uani 1 1 d . .
O3 O 0.5489(3) 0.6063(3) 0.5202(3) 0.0211(8) Uani 1 1 d . .
O2 O 0.6471(3) 0.7846(3) 0.6781(3) 0.0239(8) Uani 1 1 d . .
N2 N 0.4802(4) 0.8729(4) 0.5781(3) 0.0216(9) Uani 1 1 d . .
N10 N 0.7259(4) 0.5379(4) 0.6442(4) 0.0284(11) Uani 1 1 d . .
N4 N 0.5492(4) 0.4236(4) 0.3165(3) 0.0245(10) Uani 1 1 d . .
O5 O 0.6962(4) 0.6000(4) 0.8731(3) 0.0331(9) Uani 1 1 d . .
N1 N 0.7796(4) 0.6369(4) 0.4916(3) 0.0251(10) Uani 1 1 d . .
N3 N 0.4626(4) 1.0652(4) 0.7865(4) 0.0302(11) Uani 1 1 d . .
O4 O 0.8792(4) 0.7736(4) 0.8500(3) 0.0382(10) Uani 1 1 d . .
N7 N 0.7506(4) 0.3693(5) 0.4558(4) 0.0324(11) Uani 1 1 d . .
C7 C 0.5206(5) 0.7839(5) 0.5127(4) 0.0216(11) Uani 1 1 d . .
C11 C 0.3806(5) 0.9092(5) 0.5293(4) 0.0227(11) Uani 1 1 d . .
C12 C 0.3171(5) 0.9982(5) 0.5965(5) 0.0284(13) Uani 1 1 d . .
C17 C 0.4981(6) 1.1430(5) 0.8915(5) 0.0384(15) Uani 1 1 d . .
H17 H 0.5561 1.1262 0.9433 0.046 Uiso 1 1 calc R U
C13 C 0.3765(5) 1.0864(5) 0.7144(5) 0.0292(13) Uani 1 1 d . .
N13 N 1.0639(5) 0.8905(5) 0.8582(4) 0.0369(12) Uani 1 1 d . .
C1 C 0.8951(5) 0.6423(6) 0.4688(5) 0.0323(14) Uani 1 1 d . .
H1 H 0.9192 0.5699 0.4344 0.039 Uiso 1 1 calc R U
C3 C 0.9466(5) 0.8544(6) 0.5461(5) 0.0359(14) Uani 1 1 d . .
H3 H 1.0040 0.9291 0.5647 0.043 Uiso 1 1 calc R U
C5 C 0.7491(5) 0.7404(5) 0.5420(4) 0.0225(11) Uani 1 1 d . .
C8 C 0.4711(5) 0.7343(5) 0.4010(4) 0.0283(12) Uani 1 1 d . .
H8 H 0.5032 0.6718 0.3578 0.034 Uiso 1 1 calc R U
C4 C 0.8299(5) 0.8507(5) 0.5718(5) 0.0320(13) Uani 1 1 d . .
H4 H 0.8064 0.9225 0.6089 0.038 Uiso 1 1 calc R U
C9 C 0.3739(5) 0.7761(5) 0.3516(4) 0.0318(13) Uani 1 1 d . .
H9 H 0.3411 0.7460 0.2747 0.038 Uiso 1 1 calc R U
C10 C 0.3269(5) 0.8632(5) 0.4185(5) 0.0291(13) Uani 1 1 d . .
H10 H 0.2571 0.8911 0.3876 0.035 Uiso 1 1 calc R U
C14 C 0.3308(7) 1.1898(6) 0.7460(6) 0.0443(16) Uani 1 1 d . .
H14 H 0.2708 1.2038 0.6933 0.053 Uiso 1 1 calc R U
C20 C 1.1498(6) 0.8190(7) 0.8851(6) 0.0538(19) Uani 1 1 d . .
H20A H 1.1733 0.8414 0.9628 0.081 Uiso 1 1 calc R U
H20B H 1.2317 0.8339 0.8683 0.081 Uiso 1 1 calc R U
H20C H 1.1022 0.7336 0.8421 0.081 Uiso 1 1 calc R U
C16 C 0.4561(7) 1.2466(6) 0.9300(6) 0.0472(17) Uani 1 1 d . .
H16 H 0.4832 1.2989 1.0059 0.057 Uiso 1 1 calc R U
C2 C 0.9784(5) 0.7493(6) 0.4938(5) 0.0360(14) Uani 1 1 d . .
H2 H 1.0575 0.7505 0.4750 0.043 Uiso 1 1 calc R U
C15 C 0.3740(7) 1.2713(6) 0.8549(6) 0.0510(18) Uani 1 1 d . .
H15 H 0.3471 1.3439 0.8777 0.061 Uiso 1 1 calc R U
N8 N 0.7283(4) 0.2795(5) 0.3781(4) 0.0322(11) Uani 1 1 d . .
N14 N 0.8216(5) 0.5689(5) 1.0086(4) 0.0399(13) Uani 1 1 d . .
N5 N 0.6048(5) 0.4545(5) 0.2646(4) 0.0377(12) Uani 1 1 d . .
N11 N 0.8168(5) 0.4996(5) 0.6786(4) 0.0379(12) Uani 1 1 d . .
C6 C 0.6167(5) 0.7297(5) 0.5675(4) 0.0239(12) Uani 1 1 d . .
C21 C 0.7970(6) 0.6299(6) 0.9539(5) 0.0338(14) Uani 1 1 d . .
H21 H 0.8614 0.7029 0.9778 0.041 Uiso 1 1 calc R U
N9 N 0.7129(6) 0.1863(5) 0.3045(5) 0.0518(15) Uani 1 1 d . .
N12 N 0.9003(6) 0.4651(6) 0.7123(5) 0.0664(19) Uani 1 1 d . .
C19 C 1.1240(6) 0.9965(6) 0.8517(6) 0.0485(17) Uani 1 1 d . .
H19A H 1.0558 1.0387 0.8388 0.073 Uiso 1 1 calc R U
H19B H 1.1599 0.9721 0.7915 0.073 Uiso 1 1 calc R U
H19C H 1.1969 1.0501 0.9202 0.073 Uiso 1 1 calc R U
C18 C 0.9365(6) 0.8612(6) 0.8433(5) 0.0365(14) Uani 1 1 d . .
H18 H 0.8837 0.9101 0.8262 0.044 Uiso 1 1 calc R U
N6 N 0.6551(7) 0.4848(8) 0.2153(5) 0.086(3) Uani 1 1 d . .
C23 C 0.9382(7) 0.6123(9) 1.1061(6) 0.069(2) Uani 1 1 d . .
H23A H 0.9922 0.5542 1.0954 0.104 Uiso 1 1 calc R U
H23B H 0.9087 0.6224 1.1682 0.104 Uiso 1 1 calc R U
H23C H 0.9921 0.6897 1.1205 0.104 Uiso 1 1 calc R U
C22 C 0.7307(8) 0.4549(7) 0.9730(6) 0.057(2) Uani 1 1 d . .
H22A H 0.6472 0.4452 0.9182 0.086 Uiso 1 1 calc R U
H22B H 0.7111 0.4518 1.0354 0.086 Uiso 1 1 calc R U
H22C H 0.7718 0.3902 0.9411 0.086 Uiso 1 1 calc R U
O1 O 0.2068(4) 1.0006(4) 0.5476(3) 0.0394(10) Uani 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'
Cl Cl 0.1484 0.1585 '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
O3 Mn1 N7 173.93(19) . .
O3 Mn1 N10 87.06(16) . .
N7 Mn1 N10 88.15(19) . .
O3 Mn1 N4 92.79(16) . .
N7 Mn1 N4 92.10(19) . .
N10 Mn1 N4 178.22(18) . .
O3 Mn1 O3 75.67(15) . 2_666
N7 Mn1 O3 108.21(17) . 2_666
N10 Mn1 O3 91.38(15) . 2_666
N4 Mn1 O3 86.87(15) . 2_666
O3 Mn1 N1 77.73(14) . .
N7 Mn1 N1 98.66(18) . .
N10 Mn1 N1 91.39(17) . .
N4 Mn1 N1 90.32(17) . .
O3 Mn1 N1 153.07(14) 2_666 .
O3 Mn1 Mn1 40.67(10) . 2_666
N7 Mn1 Mn1 143.01(15) . 2_666
N10 Mn1 Mn1 89.19(12) . 2_666
N4 Mn1 Mn1 89.55(12) . 2_666
O3 Mn1 Mn1 35.00(9) 2_666 2_666
N1 Mn1 Mn1 118.29(11) . 2_666
O2 Mn2 O4 92.19(15) . .
O2 Mn2 O5 174.13(15) . .
O4 Mn2 O5 84.38(15) . .
O2 Mn2 N4 93.85(15) . 2_666
O4 Mn2 N4 173.45(16) . 2_666
O5 Mn2 N4 89.80(15) . 2_666
O2 Mn2 N10 94.62(15) . .
O4 Mn2 N10 87.24(16) . .
O5 Mn2 N10 89.99(15) . .
N4 Mn2 N10 89.74(16) 2_666 .
O2 Mn2 Cl1 78.90(10) . .
O4 Mn2 Cl1 93.28(12) . .
O5 Mn2 Cl1 96.50(11) . .
N4 Mn2 Cl1 90.38(12) 2_666 .
N10 Mn2 Cl1 173.51(12) . .
O2 Mn3 N3 159.40(16) . .
O2 Mn3 N2 75.30(14) . .
N3 Mn3 N2 86.39(16) . .
O2 Mn3 Cl2 103.95(11) . .
N3 Mn3 Cl2 90.75(13) . .
N2 Mn3 Cl2 109.00(11) . .
O2 Mn3 Cl1 84.57(10) . .
N3 Mn3 Cl1 103.82(12) . .
N2 Mn3 Cl1 138.48(12) . .
Cl2 Mn3 Cl1 110.94(6) . .
Mn3 Cl1 Mn2 85.22(5) . .
C6 O3 Mn1 121.8(3) . .
C6 O3 Mn1 131.6(3) . 2_666
Mn1 O3 Mn1 104.33(15) . 2_666
C6 O2 Mn3 121.5(3) . .
C6 O2 Mn2 121.1(3) . .
Mn3 O2 Mn2 111.31(15) . .
C7 N2 C11 117.0(4) . .
C7 N2 Mn3 113.5(3) . .
C11 N2 Mn3 129.5(3) . .
N11 N10 Mn1 121.2(4) . .
N11 N10 Mn2 118.3(4) . .
Mn1 N10 Mn2 120.24(19) . .
N5 N4 Mn1 121.4(4) . .
N5 N4 Mn2 118.5(3) . 2_666
Mn1 N4 Mn2 119.85(19) . 2_666
C21 O5 Mn2 125.8(4) . .
C5 N1 C1 118.0(5) . .
C5 N1 Mn1 111.4(3) . .
C1 N1 Mn1 129.8(4) . .
C17 N3 C13 117.7(5) . .
C17 N3 Mn3 112.5(4) . .
C13 N3 Mn3 128.6(4) . .
C18 O4 Mn2 123.0(4) . .
N8 N7 Mn1 127.5(4) . .
N2 C7 C8 123.1(5) . .
N2 C7 C6 116.8(4) . .
C8 C7 C6 119.8(4) . .
N2 C11 C10 122.7(5) . .
N2 C11 C12 120.5(5) . .
C10 C11 C12 116.7(5) . .
O1 C12 C13 116.5(5) . .
O1 C12 C11 116.0(5) . .
C13 C12 C11 127.4(5) . .
N3 C17 C16 124.2(6) . .
N3 C17 H17 117.9 . .
C16 C17 H17 117.9 . .
N3 C13 C14 121.8(6) . .
N3 C13 C12 122.3(5) . .
C14 C13 C12 115.9(5) . .
C18 N13 C20 120.1(5) . .
C18 N13 C19 121.1(5) . .
C20 N13 C19 118.8(5) . .
N1 C1 C2 121.9(5) . .
N1 C1 H1 119.1 . .
C2 C1 H1 119.1 . .
C2 C3 C4 119.4(5) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
N1 C5 C4 122.9(5) . .
N1 C5 C6 116.1(4) . .
C4 C5 C6 120.9(5) . .
C7 C8 C9 119.6(5) . .
C7 C8 H8 120.2 . .
C9 C8 H8 120.2 . .
C5 C4 C3 118.2(5) . .
C5 C4 H4 120.9 . .
C3 C4 H4 120.9 . .
C10 C9 C8 117.5(5) . .
C10 C9 H9 121.3 . .
C8 C9 H9 121.3 . .
C11 C10 C9 120.1(5) . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C15 C14 C13 119.1(6) . .
C15 C14 H14 120.4 . .
C13 C14 H14 120.4 . .
N13 C20 H20A 109.5 . .
N13 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
N13 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C15 C16 C17 117.7(6) . .
C15 C16 H16 121.1 . .
C17 C16 H16 121.1 . .
C3 C2 C1 119.5(5) . .
C3 C2 H2 120.3 . .
C1 C2 H2 120.3 . .
C16 C15 C14 119.3(6) . .
C16 C15 H15 120.3 . .
C14 C15 H15 120.3 . .
N7 N8 N9 174.8(6) . .
C21 N14 C22 119.7(5) . .
C21 N14 C23 122.4(6) . .
C22 N14 C23 117.8(6) . .
N6 N5 N4 178.5(7) . .
N12 N11 N10 178.6(6) . .
O2 C6 O3 111.6(4) . .
O2 C6 C7 111.6(4) . .
O3 C6 C7 105.1(4) . .
O2 C6 C5 108.5(4) . .
O3 C6 C5 108.8(4) . .
C7 C6 C5 111.1(4) . .
O5 C21 N14 125.3(6) . .
O5 C21 H21 117.4 . .
N14 C21 H21 117.4 . .
N13 C19 H19A 109.5 . .
N13 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
N13 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O4 C18 N13 124.5(6) . .
O4 C18 H18 117.8 . .
N13 C18 H18 117.8 . .
N14 C23 H23A 109.5 . .
N14 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
N14 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N14 C22 H22A 109.5 . .
N14 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N14 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O3 1.915(3) .
Mn1 N7 1.948(5) .
Mn1 N10 2.036(4) .
Mn1 N4 2.069(4) .
Mn1 O3 2.176(3) 2_666
Mn1 N1 2.220(4) .
Mn1 Mn1 3.2354(14) 2_666
Mn2 O2 2.100(3) .
Mn2 O4 2.169(4) .
Mn2 O5 2.183(4) .
Mn2 N4 2.257(4) 2_666
Mn2 N10 2.265(4) .
Mn2 Cl1 2.6452(17) .
Mn3 O2 2.071(3) .
Mn3 N3 2.210(4) .
Mn3 N2 2.247(4) .
Mn3 Cl2 2.4316(18) .
Mn3 Cl1 2.4363(16) .
O3 C6 1.420(6) .
O3 Mn1 2.176(3) 2_666
O2 C6 1.368(6) .
N2 C7 1.341(6) .
N2 C11 1.356(6) .
N10 N11 1.220(6) .
N4 N5 1.205(6) .
N4 Mn2 2.257(4) 2_666
O5 C21 1.242(7) .
N1 C5 1.341(7) .
N1 C1 1.355(6) .
N3 C17 1.333(7) .
N3 C13 1.336(7) .
O4 C18 1.245(7) .
N7 N8 1.161(7) .
C7 C8 1.375(7) .
C7 C6 1.530(7) .
C11 C10 1.369(8) .
C11 C12 1.516(7) .
C12 O1 1.219(6) .
C12 C13 1.492(8) .
C17 C16 1.381(9) .
C17 H17 0.9500 .
C13 C14 1.394(8) .
N13 C18 1.302(7) .
N13 C20 1.456(8) .
N13 C19 1.458(8) .
C1 C2 1.371(8) .
C1 H1 0.9500 .
C3 C2 1.369(8) .
C3 C4 1.386(8) .
C3 H3 0.9500 .
C5 C4 1.375(8) .
C5 C6 1.550(7) .
C8 C9 1.388(7) .
C8 H8 0.9500 .
C4 H4 0.9500 .
C9 C10 1.381(8) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C14 C15 1.379(9) .
C14 H14 0.9500 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C16 C15 1.372(9) .
C16 H16 0.9500 .
C2 H2 0.9500 .
C15 H15 0.9500 .
N8 N9 1.172(7) .
N14 C21 1.306(7) .
N14 C22 1.438(9) .
N14 C23 1.453(8) .
N5 N6 1.135(7) .
N11 N12 1.128(7) .
C21 H21 0.9500 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C18 H18 0.9500 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 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
C11 N2 C7 C8 3.7(7) .
Mn3 N2 C7 C8 -177.5(4) .
C11 N2 C7 C6 -170.6(4) .
Mn3 N2 C7 C6 8.2(5) .
C7 N2 C11 C10 -3.4(7) .
Mn3 N2 C11 C10 178.0(4) .
C7 N2 C11 C12 172.5(4) .
Mn3 N2 C11 C12 -6.1(7) .
N2 C11 C12 O1 -160.0(5) .
C10 C11 C12 O1 16.2(7) .
N2 C11 C12 C13 22.8(8) .
C10 C11 C12 C13 -161.1(5) .
C13 N3 C17 C16 -2.9(8) .
Mn3 N3 C17 C16 165.8(5) .
C17 N3 C13 C14 3.8(8) .
Mn3 N3 C13 C14 -162.7(4) .
C17 N3 C13 C12 -172.4(5) .
Mn3 N3 C13 C12 21.0(7) .
O1 C12 C13 N3 151.7(5) .
C11 C12 C13 N3 -31.0(8) .
O1 C12 C13 C14 -24.7(7) .
C11 C12 C13 C14 152.5(5) .
C5 N1 C1 C2 -1.3(8) .
Mn1 N1 C1 C2 -170.8(4) .
C1 N1 C5 C4 -0.4(8) .
Mn1 N1 C5 C4 171.0(4) .
C1 N1 C5 C6 -179.4(4) .
Mn1 N1 C5 C6 -8.0(5) .
N2 C7 C8 C9 -0.5(8) .
C6 C7 C8 C9 173.6(5) .
N1 C5 C4 C3 1.4(8) .
C6 C5 C4 C3 -179.6(5) .
C2 C3 C4 C5 -0.8(9) .
C7 C8 C9 C10 -2.9(8) .
N2 C11 C10 C9 0.0(8) .
C12 C11 C10 C9 -176.0(5) .
C8 C9 C10 C11 3.2(8) .
N3 C13 C14 C15 -1.1(9) .
C12 C13 C14 C15 175.4(5) .
N3 C17 C16 C15 -0.9(9) .
C4 C3 C2 C1 -0.8(9) .
N1 C1 C2 C3 1.9(9) .
C17 C16 C15 C14 3.7(10) .
C13 C14 C15 C16 -2.8(10) .
Mn3 O2 C6 O3 -125.6(3) .
Mn2 O2 C6 O3 24.4(5) .
Mn3 O2 C6 C7 -8.3(5) .
Mn2 O2 C6 C7 141.7(3) .
Mn3 O2 C6 C5 114.4(4) .
Mn2 O2 C6 C5 -95.5(4) .
Mn1 O3 C6 O2 -99.4(4) .
Mn1 O3 C6 O2 60.6(5) 2_666
Mn1 O3 C6 C7 139.4(3) .
Mn1 O3 C6 C7 -60.6(5) 2_666
Mn1 O3 C6 C5 20.3(5) .
Mn1 O3 C6 C5 -179.7(3) 2_666
N2 C7 C6 O2 -0.8(6) .
C8 C7 C6 O2 -175.2(4) .
N2 C7 C6 O3 120.4(4) .
C8 C7 C6 O3 -54.1(6) .
N2 C7 C6 C5 -122.1(5) .
C8 C7 C6 C5 63.5(6) .
N1 C5 C6 O2 116.0(5) .
C4 C5 C6 O2 -63.1(6) .
N1 C5 C6 O3 -5.6(6) .
C4 C5 C6 O3 175.4(4) .
N1 C5 C6 C7 -120.9(5) .
C4 C5 C6 C7 60.1(6) .
Mn2 O5 C21 N14 -170.3(4) .
C22 N14 C21 O5 2.9(9) .
C23 N14 C21 O5 -176.6(6) .
Mn2 O4 C18 N13 -155.0(5) .
C20 N13 C18 O4 -0.2(9) .
C19 N13 C18 O4 -178.4(6) .
