#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:25:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179789 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/85/7008524.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_7008524
loop_
_publ_author_name
'Naskar, Subhendu'
'Mishra, Dipankar'
'Chattopadhyay, Shyamal Kumar'
'Corbella, Montserrat'
'Blake, Alexander J.'
_publ_section_title
;
 Versatility of 2,6-diacetylpyridine (dap) hydrazones in stabilizing
 uncommon coordination geometries of Mn(II): synthesis, spectroscopic,
 magnetic and structural characterization.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2428
_journal_page_last               2435
_journal_paper_doi               10.1039/b503891j
_journal_year                    2005
_chemical_formula_moiety         'C32 H28 Mn N6 O6, C3 H7 N O'
_chemical_formula_sum            'C35 H35 Mn N7 O7'
_chemical_formula_weight         720.64
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.174(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4258(13)
_cell_length_b                   15.749(2)
_cell_length_c                   16.267(2)
_cell_measurement_reflns_used    12896
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.2
_cell_volume                     3319.6(7)
_computing_cell_refinement       'Bruker SAINT version 6.36a (Bruker, 2000)'
_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material
'SHELXL-97; enCIFer (CCDC, 2003); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_sigmaI/netI    0.018
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30065
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_T_max  0.532
_exptl_absorpt_correction_T_min  0.428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SHELXTL version 6.12; Bruker, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.85
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.78
_refine_diff_density_min         -0.45
_refine_diff_density_rms         0.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         7622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.072P)²+0.62P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.115
_refine_ls_wR_factor_ref         0.120
_reflns_number_gt                6379
_reflns_number_total             7622
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b503891j.txt
_cod_data_source_block           MN2ACP
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7008524
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn 0.776120(18) 0.876256(15) 0.114009(15) 0.02781(9) Uani 1 1 d . . .
O1 O 0.92804(9) 0.85406(8) 0.20992(8) 0.0364(3) Uani 1 1 d . . .
N1 N 0.99038(10) 0.96845(8) 0.14878(8) 0.0295(3) Uani 1 1 d . . .
N2 N 0.89030(10) 0.97628(8) 0.10047(8) 0.0276(3) Uani 1 1 d . . .
C1 C 1.00029(13) 0.90232(10) 0.20239(10) 0.0300(3) Uani 1 1 d . . .
O2 O 1.18453(9) 0.98768(8) 0.17710(8) 0.0370(3) Uani 1 1 d . . .
H2O H 1.1219 0.9995 0.1567 0.056 Uiso 1 1 calc R . .
C2 C 1.10784(13) 0.88716(10) 0.25506(11) 0.0310(3) Uani 1 1 d . . .
O3 O 0.59552(9) 0.83437(8) 0.02420(8) 0.0385(3) Uani 1 1 d . . .
N3 N 0.70232(10) 0.97083(8) 0.00479(8) 0.0282(3) Uani 1 1 d . . .
C3 C 1.19351(13) 0.92680(10) 0.23691(10) 0.0306(3) Uani 1 1 d . . .
C4 C 1.29299(13) 0.90361(11) 0.28308(11) 0.0351(4) Uani 1 1 d . . .
H4 H 1.3511 0.9274 0.2686 0.042 Uiso 1 1 calc R . .
C5 C 1.30755(14) 0.84656(12) 0.34941(12) 0.0418(4) Uani 1 1 d . . .
H5 H 1.3756 0.8317 0.3805 0.050 Uiso 1 1 calc R . .
C6 C 1.22344(15) 0.81064(14) 0.37107(13) 0.0487(5) Uani 1 1 d . . .
H6 H 1.2334 0.7731 0.4182 0.058 Uiso 1 1 calc R . .
C7 C 1.12471(14) 0.83038(13) 0.32290(12) 0.0414(4) Uani 1 1 d . . .
H7 H 1.0671 0.8045 0.3365 0.050 Uiso 1 1 calc R . .
C8 C 0.86632(12) 1.04018(10) 0.04986(10) 0.0285(3) Uani 1 1 d . . .
C9 C 0.93900(14) 1.10883(11) 0.03988(12) 0.0384(4) Uani 1 1 d . . .
H9A H 1.0019 1.1056 0.0867 0.058 Uiso 1 1 calc R . .
H9B H 0.9061 1.1643 0.0409 0.058 Uiso 1 1 calc R . .
H9C H 0.9566 1.1016 -0.0145 0.058 Uiso 1 1 calc R . .
C10 C 0.75743(12) 1.04040(10) -0.00188(10) 0.0289(3) Uani 1 1 d . . .
C11 C 0.71439(14) 1.10775(11) -0.05518(11) 0.0347(4) Uani 1 1 d . . .
H11A H 0.7538 1.1572 -0.0581 0.042 Uiso 1 1 calc R . .
C12 C 0.61310(14) 1.10125(12) -0.10381(12) 0.0387(4) Uani 1 1 d . . .
H12 H 0.5817 1.1468 -0.1396 0.046 Uiso 1 1 calc R . .
C13 C 0.55809(13) 1.02756(11) -0.09970(11) 0.0363(4) Uani 1 1 d . . .
H13 H 0.4896 1.0207 -0.1342 0.044 Uiso 1 1 calc R . .
C14 C 0.60540(12) 0.96426(10) -0.04420(10) 0.0304(3) Uani 1 1 d . . .
C15 C 0.55298(13) 0.88240(10) -0.03229(11) 0.0329(4) Uani 1 1 d . . .
C16 C 0.44993(14) 0.86179(12) -0.09182(13) 0.0411(4) Uani 1 1 d . . .
H16A H 0.4586 0.8495 -0.1486 0.062 Uiso 1 1 calc R . .
H16B H 0.4034 0.9104 -0.0952 0.062 Uiso 1 1 calc R . .
H16C H 0.4205 0.8121 -0.0705 0.062 Uiso 1 1 calc R . .
O1' O 0.72272(9) 0.97469(8) 0.19329(8) 0.0362(3) Uani 1 1 d . . .
N1' N 0.66477(11) 0.86519(10) 0.26348(9) 0.0366(3) Uani 1 1 d . . .
N2' N 0.69918(11) 0.81408(9) 0.20773(9) 0.0329(3) Uani 1 1 d . . .
C1' C 0.68175(12) 0.94732(12) 0.24921(10) 0.0339(4) Uani 1 1 d . . .
C2' C 0.64561(14) 1.00920(14) 0.30496(11) 0.0426(4) Uani 1 1 d . . .
O2' O 0.55505(13) 0.90462(14) 0.36518(11) 0.0692(5) Uani 1 1 d . . .
H2'O H 0.5783 0.8738 0.3324 0.104 Uiso 1 1 calc R . .
O3' O 0.83948(10) 0.82618(8) -0.01015(8) 0.0384(3) Uani 1 1 d . . .
N3' N 0.77018(10) 0.73086(9) 0.09595(9) 0.0311(3) Uani 1 1 d . . .
C3' C 0.58335(17) 0.98590(18) 0.35792(13) 0.0554(6) Uani 1 1 d . . .
C4' C 0.5485(2) 1.0491(3) 0.40469(15) 0.0792(10) Uani 1 1 d . . .
H4' H 0.5053 1.0337 0.4401 0.095 Uiso 1 1 calc R . .
C5' C 0.5757(2) 1.1322(2) 0.40027(17) 0.0859(11) Uani 1 1 d . . .
H5' H 0.5508 1.1739 0.4321 0.103 Uiso 1 1 calc R . .
C6' C 0.6389(2) 1.1559(2) 0.34998(16) 0.0699(8) Uani 1 1 d . . .
H6' H 0.6590 1.2136 0.3480 0.084 Uiso 1 1 calc R . .
C7' C 0.67309(16) 1.09457(15) 0.30206(14) 0.0513(5) Uani 1 1 d . . .
H7' H 0.7159 1.1110 0.2667 0.062 Uiso 1 1 calc R . .
C8' C 0.69302(13) 0.73328(12) 0.21370(11) 0.0369(4) Uani 1 1 d . . .
C9' C 0.65256(17) 0.68613(14) 0.27880(13) 0.0488(5) Uani 1 1 d . . .
H9'A H 0.6430 0.7259 0.3224 0.073 Uiso 1 1 calc R . .
H9'B H 0.7021 0.6421 0.3055 0.073 Uiso 1 1 calc R . .
H9'C H 0.5863 0.6597 0.2508 0.073 Uiso 1 1 calc R . .
C10' C 0.72861(13) 0.68522(11) 0.14854(12) 0.0366(4) Uani 1 1 d . . .
C11' C 0.71826(17) 0.59741(12) 0.13978(14) 0.0474(5) Uani 1 1 d . . .
H11' H 0.6895 0.5657 0.1777 0.057 Uiso 1 1 calc R . .
C12' C 0.74988(18) 0.55663(12) 0.07584(15) 0.0531(5) Uani 1 1 d . . .
H12' H 0.7437 0.4967 0.0696 0.064 Uiso 1 1 calc R . .
C13' C 0.79071(16) 0.60427(12) 0.02080(14) 0.0449(4) Uani 1 1 d . . .
H13' H 0.8118 0.5780 -0.0245 0.054 Uiso 1 1 calc R . .
C14' C 0.79999(13) 0.69146(10) 0.03356(11) 0.0346(4) Uani 1 1 d . . .
C15' C 0.84107(12) 0.74994(11) -0.02283(11) 0.0337(4) Uani 1 1 d . . .
C16' C 0.88191(15) 0.71339(13) -0.09182(12) 0.0431(4) Uani 1 1 d . . .
H16D H 0.8968 0.7593 -0.1275 0.065 Uiso 1 1 calc R . .
H16E H 0.8304 0.6751 -0.1268 0.065 Uiso 1 1 calc R . .
H16F H 0.9454 0.6817 -0.0666 0.065 Uiso 1 1 calc R . .
C1S C 0.0657(2) 0.5414(2) 0.1159(2) 0.0927(11) Uani 1 1 d . . .
H1SA H 0.0888 0.5433 0.0636 0.139 Uiso 1 1 calc R . .
H1SB H -0.0011 0.5125 0.1046 0.139 Uiso 1 1 calc R . .
H1SC H 0.1165 0.5105 0.1600 0.139 Uiso 1 1 calc R . .
C2S C 0.0181(3) 0.63568(19) 0.21963(19) 0.0777(8) Uani 1 1 d . . .
H2SA H 0.0730 0.6204 0.2703 0.117 Uiso 1 1 calc R . .
H2SB H -0.0416 0.5986 0.2154 0.117 Uiso 1 1 calc R . .
H2SC H -0.0022 0.6949 0.2241 0.117 Uiso 1 1 calc R . .
N3S N 0.05551(16) 0.62554(12) 0.14434(13) 0.0574(5) Uani 1 1 d . . .
C4S C 0.0815(2) 0.69680(18) 0.10796(16) 0.0654(7) Uani 1 1 d . . .
H4S H 0.0721 0.7498 0.1328 0.079 Uiso 1 1 calc R . .
O5S O 0.11591(19) 0.69788(17) 0.04621(14) 0.0977(7) 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'
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
O1 Mn N2 70.06(5) . . ?
O1 Mn O1' 94.40(5) . . ?
N2 Mn O1' 84.33(5) . . ?
O1 Mn N2' 87.51(5) . . ?
N2 Mn N2' 143.90(5) . . ?
O1' Mn N2' 69.13(5) . . ?
O1 Mn N3' 85.92(5) . . ?
N2 Mn N3' 133.19(5) . . ?
O1' Mn N3' 138.68(5) . . ?
N2' Mn N3' 69.60(5) . . ?
O1 Mn N3 139.10(5) . . ?
N2 Mn N3 69.05(5) . . ?
O1' Mn N3 82.02(5) . . ?
N2' Mn N3 127.50(5) . . ?
N3' Mn N3 122.91(5) . . ?
O1 Mn O3' 94.16(5) . . ?
N2 Mn O3' 76.02(4) . . ?
O1' Mn O3' 154.39(4) . . ?
N2' Mn O3' 135.37(5) . . ?
N3' Mn O3' 66.06(5) . . ?
N3 Mn O3' 75.75(4) . . ?
C1 O1 Mn 114.80(10) . . ?
C1 N1 N2 110.92(13) . . ?
C8 N2 N1 118.67(13) . . ?
C8 N2 Mn 123.22(11) . . ?
N1 N2 Mn 118.11(9) . . ?
O1 C1 N1 125.57(15) . . ?
O1 C1 C2 120.01(15) . . ?
N1 C1 C2 114.42(14) . . ?
C3 O2 H2O 109.5 . . ?
C7 C2 C3 118.64(16) . . ?
C7 C2 C1 119.33(15) . . ?
C3 C2 C1 122.00(15) . . ?
C14 N3 C10 119.01(14) . . ?
C14 N3 Mn 123.82(11) . . ?
C10 N3 Mn 116.73(10) . . ?
O2 C3 C4 117.74(15) . . ?
O2 C3 C2 122.92(15) . . ?
C4 C3 C2 119.33(16) . . ?
C5 C4 C3 120.69(17) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 120.41(17) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C7 C6 C5 119.07(18) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C6 C7 C2 121.66(18) . . ?
C6 C7 H7 119.2 . . ?
C2 C7 H7 119.2 . . ?
N2 C8 C10 114.15(14) . . ?
N2 C8 C9 125.07(15) . . ?
C10 C8 C9 120.76(14) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 C11 121.54(15) . . ?
N3 C10 C8 115.74(14) . . ?
C11 C10 C8 122.71(15) . . ?
C12 C11 C10 118.89(16) . . ?
C12 C11 H11A 120.6 . . ?
C10 C11 H11A 120.6 . . ?
C11 C12 C13 119.31(16) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 118.39(16) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
N3 C14 C13 122.76(15) . . ?
N3 C14 C15 113.80(14) . . ?
C13 C14 C15 123.44(15) . . ?
O3 C15 C16 121.72(16) . . ?
O3 C15 C14 119.26(15) . . ?
C16 C15 C14 119.00(15) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C1' O1' Mn 116.38(11) . . ?
C1' N1' N2' 110.30(14) . . ?
C8' N2' N1' 119.38(15) . . ?
C8' N2' Mn 121.89(13) . . ?
N1' N2' Mn 118.58(11) . . ?
O1' C1' N1' 125.55(16) . . ?
O1' C1' C2' 119.24(17) . . ?
N1' C1' C2' 115.20(16) . . ?
C3' C2' C7' 118.6(2) . . ?
C3' C2' C1' 122.9(2) . . ?
C7' C2' C1' 118.41(18) . . ?
C3' O2' H2'O 109.5 . . ?
C15' O3' Mn 117.98(11) . . ?
C14' N3' C10' 119.41(15) . . ?
C14' N3' Mn 123.36(11) . . ?
C10' N3' Mn 117.10(12) . . ?
O2' C3' C2' 122.1(2) . . ?
O2' C3' C4' 118.9(2) . . ?
C2' C3' C4' 119.0(3) . . ?
C5' C4' C3' 121.3(3) . . ?
C5' C4' H4' 119.4 . . ?
C3' C4' H4' 119.4 . . ?
C4' C5' C6' 120.5(2) . . ?
C4' C5' H5' 119.8 . . ?
C6' C5' H5' 119.8 . . ?
C5' C6' C7' 119.3(3) . . ?
C5' C6' H6' 120.4 . . ?
C7' C6' H6' 120.4 . . ?
C6' C7' C2' 121.3(3) . . ?
C6' C7' H7' 119.3 . . ?
C2' C7' H7' 119.3 . . ?
N2' C8' C10' 114.49(15) . . ?
N2' C8' C9' 125.84(18) . . ?
C10' C8' C9' 119.66(17) . . ?
C8' C9' H9'A 109.5 . . ?
C8' C9' H9'B 109.5 . . ?
H9'A C9' H9'B 109.5 . . ?
C8' C9' H9'C 109.5 . . ?
H9'A C9' H9'C 109.5 . . ?
H9'B C9' H9'C 109.5 . . ?
N3' C10' C11' 120.81(18) . . ?
N3' C10' C8' 116.59(15) . . ?
C11' C10' C8' 122.59(17) . . ?
C12' C11' C10' 119.77(19) . . ?
C12' C11' H11' 120.1 . . ?
C10' C11' H11' 120.1 . . ?
C11' C12' C13' 119.11(18) . . ?
C11' C12' H12' 120.4 . . ?
C13' C12' H12' 120.4 . . ?
C12' C13' C14' 118.26(19) . . ?
C12' C13' H13' 120.9 . . ?
C14' C13' H13' 120.9 . . ?
N3' C14' C13' 122.62(17) . . ?
N3' C14' C15' 114.17(14) . . ?
C13' C14' C15' 123.19(17) . . ?
O3' C15' C16' 122.32(17) . . ?
O3' C15' C14' 118.35(16) . . ?
C16' C15' C14' 119.33(16) . . ?
C15' C16' H16D 109.5 . . ?
C15' C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C15' C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
N3S C1S H1SA 109.5 . . ?
N3S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
N3S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
N3S C2S H2SA 109.5 . . ?
N3S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
N3S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C4S N3S C1S 124.8(3) . . ?
C4S N3S C2S 117.6(2) . . ?
C1S N3S C2S 117.5(2) . . ?
O5S C4S N3S 124.8(3) . . ?
O5S C4S H4S 117.6 . . ?
N3S C4S H4S 117.6 . . ?
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
Mn O1 2.2474(12) . ?
Mn N2 2.2487(13) . ?
Mn N3 2.3314(13) . ?
Mn O1' 2.2504(12) . ?
Mn N2' 2.2747(14) . ?
Mn N3' 2.3073(14) . ?
Mn O3' 2.5148(13) . ?
O1 C1 1.263(2) . ?
N1 C1 1.343(2) . ?
N1 N2 1.3731(18) . ?
N2 C8 1.287(2) . ?
C1 C2 1.493(2) . ?
O2 C3 1.349(2) . ?
O2 H2O 0.8400 . ?
C2 C7 1.392(2) . ?
C2 C3 1.406(2) . ?
O3 C15 1.212(2) . ?
N3 C14 1.340(2) . ?
N3 C10 1.342(2) . ?
C3 C4 1.399(2) . ?
C4 C5 1.378(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C10 1.484(2) . ?
C8 C9 1.494(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.396(2) . ?
C11 C12 1.386(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.387(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.505(2) . ?
C15 C16 1.502(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O1' C1' 1.256(2) . ?
N1' C1' 1.344(2) . ?
N1' N2' 1.380(2) . ?
N2' C8' 1.281(2) . ?
C1' C2' 1.496(2) . ?
C2' C3' 1.397(3) . ?
C2' C7' 1.398(3) . ?
O2' C3' 1.349(3) . ?
O2' H2'O 0.8400 . ?
O3' C15' 1.219(2) . ?
N3' C14' 1.337(2) . ?
N3' C10' 1.345(2) . ?
C3' C4' 1.405(4) . ?
C4' C5' 1.365(5) . ?
C4' H4' 0.9500 . ?
C5' C6' 1.376(5) . ?
C5' H5' 0.9500 . ?
C6' C7' 1.393(3) . ?
C6' H6' 0.9500 . ?
C7' H7' 0.9500 . ?
C8' C10' 1.480(3) . ?
C8' C9' 1.506(2) . ?
C9' H9'A 0.9800 . ?
C9' H9'B 0.9800 . ?
C9' H9'C 0.9800 . ?
C10' C11' 1.393(3) . ?
C11' C12' 1.380(3) . ?
C11' H11' 0.9500 . ?
C12' C13' 1.386(3) . ?
C12' H12' 0.9500 . ?
C13' C14' 1.390(2) . ?
C13' H13' 0.9500 . ?
C14' C15' 1.503(2) . ?
C15' C16' 1.488(2) . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C1S N3S 1.422(3) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S N3S 1.449(4) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
N3S C4S 1.357(3) . ?
C4S O5S 1.210(3) . ?
C4S H4S 0.9500 . ?
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
N2 Mn O1 C1 -6.20(11) . . . . ?
O1' Mn O1 C1 -88.54(12) . . . . ?
N2' Mn O1 C1 -157.38(12) . . . . ?
N3' Mn O1 C1 132.90(12) . . . . ?
N3 Mn O1 C1 -5.66(16) . . . . ?
O3' Mn O1 C1 67.30(12) . . . . ?
C1 N1 N2 C8 175.32(14) . . . . ?
C1 N1 N2 Mn -4.64(16) . . . . ?
O1 Mn N2 C8 -174.16(14) . . . . ?
O1' Mn N2 C8 -77.38(13) . . . . ?
N2' Mn N2 C8 -119.33(13) . . . . ?
N3' Mn N2 C8 122.23(12) . . . . ?
N3 Mn N2 C8 6.22(12) . . . . ?
O3' Mn N2 C8 86.06(13) . . . . ?
O1 Mn N2 N1 5.80(10) . . . . ?
O1' Mn N2 N1 102.58(11) . . . . ?
N2' Mn N2 N1 60.63(14) . . . . ?
N3' Mn N2 N1 -57.81(13) . . . . ?
N3 Mn N2 N1 -173.82(12) . . . . ?
O3' Mn N2 N1 -93.97(11) . . . . ?
Mn O1 C1 N1 6.7(2) . . . . ?
Mn O1 C1 C2 -172.46(11) . . . . ?
N2 N1 C1 O1 -1.5(2) . . . . ?
N2 N1 C1 C2 177.72(13) . . . . ?
O1 C1 C2 C7 -11.9(2) . . . . ?
N1 C1 C2 C7 168.80(16) . . . . ?
O1 C1 C2 C3 166.28(16) . . . . ?
N1 C1 C2 C3 -13.0(2) . . . . ?
O1 Mn N3 C14 177.91(11) . . . . ?
N2 Mn N3 C14 178.45(13) . . . . ?
O1' Mn N3 C14 -94.59(12) . . . . ?
N2' Mn N3 C14 -38.72(14) . . . . ?
N3' Mn N3 C14 49.76(14) . . . . ?
O3' Mn N3 C14 98.22(12) . . . . ?
O1 Mn N3 C10 -9.80(15) . . . . ?
N2 Mn N3 C10 -9.26(11) . . . . ?
O1' Mn N3 C10 77.70(11) . . . . ?
N2' Mn N3 C10 133.57(11) . . . . ?
N3' Mn N3 C10 -137.96(11) . . . . ?
O3' Mn N3 C10 -89.49(11) . . . . ?
C7 C2 C3 O2 -174.46(16) . . . . ?
C1 C2 C3 O2 7.3(2) . . . . ?
C7 C2 C3 C4 4.7(2) . . . . ?
C1 C2 C3 C4 -173.55(15) . . . . ?
O2 C3 C4 C5 175.05(16) . . . . ?
C2 C3 C4 C5 -4.1(3) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C4 C5 C6 C7 2.6(3) . . . . ?
C5 C6 C7 C2 -1.9(3) . . . . ?
C3 C2 C7 C6 -1.7(3) . . . . ?
C1 C2 C7 C6 176.59(18) . . . . ?
N1 N2 C8 C10 177.53(13) . . . . ?
Mn N2 C8 C10 -2.51(19) . . . . ?
N1 N2 C8 C9 -1.1(2) . . . . ?
Mn N2 C8 C9 178.89(13) . . . . ?
C14 N3 C10 C11 3.4(2) . . . . ?
Mn N3 C10 C11 -169.24(12) . . . . ?
C14 N3 C10 C8 -175.79(13) . . . . ?
Mn N3 C10 C8 11.53(17) . . . . ?
N2 C8 C10 N3 -6.3(2) . . . . ?
C9 C8 C10 N3 172.41(15) . . . . ?
N2 C8 C10 C11 174.52(15) . . . . ?
C9 C8 C10 C11 -6.8(2) . . . . ?
N3 C10 C11 C12 -1.7(3) . . . . ?
C8 C10 C11 C12 177.52(16) . . . . ?
C10 C11 C12 C13 -1.4(3) . . . . ?
C11 C12 C13 C14 2.6(3) . . . . ?
C10 N3 C14 C13 -2.2(2) . . . . ?
Mn N3 C14 C13 169.94(12) . . . . ?
C10 N3 C14 C15 178.52(14) . . . . ?
Mn N3 C14 C15 -9.36(18) . . . . ?
C12 C13 C14 N3 -0.9(3) . . . . ?
C12 C13 C14 C15 178.39(16) . . . . ?
N3 C14 C15 O3 7.4(2) . . . . ?
C13 C14 C15 O3 -171.87(16) . . . . ?
N3 C14 C15 C16 -171.55(15) . . . . ?
C13 C14 C15 C16 9.1(2) . . . . ?
O1 Mn O1' C1' -83.56(12) . . . . ?
N2 Mn O1' C1' -152.98(12) . . . . ?
N2' Mn O1' C1' 2.09(11) . . . . ?
N3' Mn O1' C1' 5.26(15) . . . . ?
N3 Mn O1' C1' 137.44(12) . . . . ?
O3' Mn O1' C1' 167.26(11) . . . . ?
C1' N1' N2' C8' 177.44(15) . . . . ?
C1' N1' N2' Mn 1.86(17) . . . . ?
O1 Mn N2' C8' -81.91(13) . . . . ?
N2 Mn N2' C8' -132.19(13) . . . . ?
O1' Mn N2' C8' -177.57(14) . . . . ?
N3' Mn N2' C8' 4.66(13) . . . . ?
N3 Mn N2' C8' 121.11(13) . . . . ?
O3' Mn N2' C8' 11.49(16) . . . . ?
O1 Mn N2' N1' 93.55(12) . . . . ?
N2 Mn N2' N1' 43.28(16) . . . . ?
O1' Mn N2' N1' -2.11(11) . . . . ?
N3' Mn N2' N1' -179.88(12) . . . . ?
N3 Mn N2' N1' -63.43(13) . . . . ?
O3' Mn N2' N1' -173.05(10) . . . . ?
Mn O1' C1' N1' -2.1(2) . . . . ?
Mn O1' C1' C2' 179.27(11) . . . . ?
N2' N1' C1' O1' 0.2(2) . . . . ?
N2' N1' C1' C2' 178.86(13) . . . . ?
O1' C1' C2' C3' 168.29(16) . . . . ?
N1' C1' C2' C3' -10.5(2) . . . . ?
O1' C1' C2' C7' -9.9(2) . . . . ?
N1' C1' C2' C7' 171.32(16) . . . . ?
O1 Mn O3' C15' 82.00(12) . . . . ?
N2 Mn O3' C15' 150.25(13) . . . . ?
O1' Mn O3' C15' -168.77(12) . . . . ?
N2' Mn O3' C15' -8.67(15) . . . . ?
N3' Mn O3' C15' -1.67(12) . . . . ?
N3 Mn O3' C15' -138.23(13) . . . . ?
O1 Mn N3' C14' -96.64(13) . . . . ?
N2 Mn N3' C14' -39.06(15) . . . . ?
O1' Mn N3' C14' 171.34(11) . . . . ?
N2' Mn N3' C14' 174.50(14) . . . . ?
N3 Mn N3' C14' 52.29(14) . . . . ?
O3' Mn N3' C14' -0.26(12) . . . . ?
O1 Mn N3' C10' 87.42(12) . . . . ?
N2 Mn N3' C10' 145.01(11) . . . . ?
O1' Mn N3' C10' -4.60(15) . . . . ?
N2' Mn N3' C10' -1.43(11) . . . . ?
N3 Mn N3' C10' -123.65(12) . . . . ?
O3' Mn N3' C10' -176.19(13) . . . . ?
C7' C2' C3' O2' -178.88(19) . . . . ?
C1' C2' C3' O2' 2.9(3) . . . . ?
C7' C2' C3' C4' 1.5(3) . . . . ?
C1' C2' C3' C4' -176.64(18) . . . . ?
O2' C3' C4' C5' 179.4(2) . . . . ?
C2' C3' C4' C5' -1.0(3) . . . . ?
C3' C4' C5' C6' -0.5(4) . . . . ?
C4' C5' C6' C7' 1.4(4) . . . . ?
C5' C6' C7' C2' -0.9(3) . . . . ?
C3' C2' C7' C6' -0.6(3) . . . . ?
C1' C2' C7' C6' 177.64(18) . . . . ?
N1' N2' C8' C10' 177.81(14) . . . . ?
Mn N2' C8' C10' -6.8(2) . . . . ?
N1' N2' C8' C9' -1.4(3) . . . . ?
Mn N2' C8' C9' 174.07(14) . . . . ?
C14' N3' C10' C11' 1.3(2) . . . . ?
Mn N3' C10' C11' 177.42(14) . . . . ?
C14' N3' C10' C8' -177.33(14) . . . . ?
Mn N3' C10' C8' -1.23(19) . . . . ?
N2' C8' C10' N3' 5.1(2) . . . . ?
C9' C8' C10' N3' -175.69(16) . . . . ?
N2' C8' C10' C11' -173.54(17) . . . . ?
C9' C8' C10' C11' 5.7(3) . . . . ?
N3' C10' C11' C12' -0.7(3) . . . . ?
C8' C10' C11' C12' 177.83(19) . . . . ?
C10' C11' C12' C13' -0.6(3) . . . . ?
C11' C12' C13' C14' 1.3(3) . . . . ?
C10' N3' C14' C13' -0.6(3) . . . . ?
Mn N3' C14' C13' -176.43(14) . . . . ?
C10' N3' C14' C15' 177.61(14) . . . . ?
Mn N3' C14' C15' 1.76(19) . . . . ?
C12' C13' C14' N3' -0.7(3) . . . . ?
C12' C13' C14' C15' -178.75(18) . . . . ?
Mn O3' C15' C16' -176.92(12) . . . . ?
Mn O3' C15' C14' 3.16(19) . . . . ?
N3' C14' C15' O3' -3.3(2) . . . . ?
C13' C14' C15' O3' 174.89(17) . . . . ?
N3' C14' C15' C16' 176.79(15) . . . . ?
C13' C14' C15' C16' -5.0(3) . . . . ?
C1S N3S C4S O5S 0.7(4) . . . . ?
C2S N3S C4S O5S 178.3(3) . . . . ?
