#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:25:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179140 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/01/4310169.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_4310169
loop_
_publ_author_name
'Meenal D. Godbole'
'Anna C. G. Hotze'
'Ronald Hage'
'Allison M. Mills'
'Huub Kooijman'
'Anthony L. Spek'
'Elisabeth Bouwman'
_publ_contact_author_address
;   Bijvoet Center for Biomolecular Research
    Department of Crystal and Structural Chemistry
    Utrecht University
    Padualaan 8
    3584 CH Utrecht
    The Netherlands
;
_publ_contact_author_email       h.kooijman@chem.uu.nl
_publ_contact_author_fax         '+31 30 2533940'
_publ_contact_author_name        '   Dr. H. Kooijman'
_publ_contact_author_phone       '+31 30 2532533'
_publ_section_title
;
Stereochemical Influence of the Ligand on the Structure of Manganese
Complexes: Implications for Catalytic Epoxidations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9253
_journal_page_last               9266
_journal_paper_doi               10.1021/ic051223z
_journal_volume                  44
_journal_year                    2005
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C20 H18 Mn N2 O10, C6 H16 N'
_chemical_formula_sum            'C26 H34 Mn N3 O10'
_chemical_formula_weight         603.50
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_cell_angle_alpha                90
_cell_angle_beta                 108.2740(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.3628(2)
_cell_length_b                   12.0069(3)
_cell_length_c                   18.6764(4)
_cell_measurement_reflns_used    26425
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_volume                     1354.87(6)
_computing_cell_refinement       'Denzo (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Hooft, 1998)'
_computing_data_reduction        'Denzo (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16320
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.35
_diffrn_reflns_theta_max         27.35
_diffrn_reflns_theta_min         2.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         3063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0456
_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)+(0.0621P)²+1.16P] where P=(Fₒ²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1237
_reflns_number_gt                2485
_reflns_number_total             3063
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic051223zsi20050722_095902_1.cif
_cod_data_source_block           DL-4
_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      'P 21/c'
_cod_database_code               4310169
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn Uani 1.00000 0.50000 0.50000 1.000 0.0195(1) . .
O1 O Uani 0.8408(3) 0.33241(13) 0.49398(9) 1.000 0.0294(5) . .
O17 O Uani 0.7286(2) 0.56746(13) 0.44928(8) 1.000 0.0252(4) . .
O21 O Uani 1.0055(3) 0.47977(14) 0.27763(9) 1.000 0.0301(5) . .
O27 O Uani 1.4392(3) 0.23728(13) 0.43740(11) 1.000 0.0339(5) . .
O28 O Uani 1.0725(3) 0.23414(13) 0.41463(11) 1.000 0.0337(5) . .
N23 N Uani 1.0547(3) 0.46854(14) 0.40152(10) 1.000 0.0207(5) . .
C11 C Uani 0.6470(4) 0.60290(17) 0.37833(12) 1.000 0.0246(6) . .
C12 C Uani 0.7411(4) 0.57712(18) 0.32085(12) 1.000 0.0250(6) . .
C13 C Uani 0.6410(4) 0.6190(2) 0.24720(14) 1.000 0.0364(8) . .
C14 C Uani 0.4508(5) 0.6824(3) 0.23043(16) 1.000 0.0498(10) . .
C15 C Uani 0.3553(5) 0.7047(3) 0.28632(17) 1.000 0.0481(9) . .
C16 C Uani 0.4512(4) 0.6666(2) 0.35937(15) 1.000 0.0350(8) . .
C22 C Uani 0.9372(4) 0.50742(17) 0.33640(12) 1.000 0.0219(6) . .
C24 C Uani 1.2442(3) 0.40453(17) 0.39266(12) 1.000 0.0224(6) . .
C25 C Uani 1.2028(4) 0.4101(2) 0.30656(13) 1.000 0.0290(7) . .
C26 C Uani 1.2530(4) 0.28145(17) 0.41866(12) 1.000 0.0238(6) . .
N1 N Uiso 0.9835(8) 0.0344(4) 0.4767(3) 0.500 0.0390(10) . .
C1 C Uiso 1.1652(13) -0.0473(7) 0.4910(5) 0.500 0.0599(18) . .
C2 C Uiso 1.2539(13) -0.0555(7) 0.4247(4) 0.500 0.0639(18) . .
C3 C Uiso 0.7870(12) 0.0158(6) 0.4053(4) 0.500 0.0559(16) . .
C4 C Uiso 0.6804(15) -0.0968(8) 0.4005(5) 0.500 0.083(2) . .
C5 C Uiso 0.8969(13) 0.0530(7) 0.5426(5) 0.500 0.0580(18) . .
C6 C Uiso 1.0590(13) 0.1033(7) 0.6084(4) 0.500 0.0660(19) . .
H1A H Uiso 0.90910 0.30040 0.46800 1.000 0.0440 . R
H1B H Uiso 0.70730 0.32440 0.47710 1.000 0.0440 . R
H13 H Uiso 0.70550 0.60320 0.20880 1.000 0.0440 calc R
H14 H Uiso 0.38550 0.71070 0.18090 1.000 0.0600 calc R
H15 H Uiso 0.22230 0.74680 0.27430 1.000 0.0580 calc R
H16 H Uiso 0.38440 0.68350 0.39700 1.000 0.0420 calc R
H24 H Uiso 1.38630 0.44290 0.41990 1.000 0.0270 calc R
H25A H Uiso 1.33090 0.44380 0.29530 1.000 0.0350 calc R
H25B H Uiso 1.17670 0.33470 0.28400 1.000 0.0350 calc R
H1 H Uiso 1.04490 0.10210 0.46940 0.500 0.0470 calc .
H1C H Uiso 1.11090 -0.12130 0.50060 0.500 0.0720 calc .
H1D H Uiso 1.28640 -0.02500 0.53660 0.500 0.0720 calc .
H2A H Uiso 1.37610 -0.10910 0.43630 0.500 0.0960 calc .
H2B H Uiso 1.30750 0.01770 0.41490 0.500 0.0960 calc .
H2C H Uiso 1.13560 -0.08030 0.37990 0.500 0.0960 calc .
H3A H Uiso 0.67400 0.07360 0.40290 0.500 0.0670 calc .
H3B H Uiso 0.83820 0.02580 0.36080 0.500 0.0670 calc .
H4A H Uiso 0.55730 -0.10230 0.35340 0.500 0.1250 calc .
H4B H Uiso 0.62460 -0.10670 0.44340 0.500 0.1250 calc .
H4C H Uiso 0.78980 -0.15470 0.40160 0.500 0.1250 calc .
H5A H Uiso 0.76510 0.10190 0.52610 0.500 0.0700 calc .
H5B H Uiso 0.84910 -0.01940 0.55760 0.500 0.0700 calc .
H6A H Uiso 0.99210 0.11350 0.64860 0.500 0.0990 calc .
H6B H Uiso 1.10550 0.17570 0.59440 0.500 0.0990 calc .
H6C H Uiso 1.18810 0.05420 0.62630 0.500 0.0990 calc .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
Mn Mn 0.3368 0.7283 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O17 91.86(7) . . . yes
O1 Mn1 N23 89.46(7) . . . yes
O1 Mn1 O1 180.00 . . 3_766 yes
O1 Mn1 O17 88.14(7) . . 3_766 yes
O1 Mn1 N23 90.54(7) . . 3_766 yes
O17 Mn1 N23 90.87(7) . . . yes
O1 Mn1 O17 88.14(7) 3_766 . . yes
O17 Mn1 O17 180.00 . . 3_766 yes
O17 Mn1 N23 89.13(7) . . 3_766 yes
O1 Mn1 N23 90.54(7) 3_766 . . yes
O17 Mn1 N23 89.13(7) 3_766 . . yes
N23 Mn1 N23 180.00 . . 3_766 yes
O1 Mn1 O17 91.86(7) 3_766 . 3_766 yes
O1 Mn1 N23 89.46(7) 3_766 . 3_766 yes
O17 Mn1 N23 90.87(7) 3_766 . 3_766 yes
Mn1 O17 C11 130.61(14) . . . yes
C22 O21 C25 107.43(17) . . . yes
H1A O1 H1B 113.00 . . . no
Mn1 O1 H1A 98.00 . . . no
Mn1 O1 H1B 122.00 . . . no
Mn1 N23 C22 125.10(16) . . . yes
Mn1 N23 C24 125.41(14) . . . yes
C22 N23 C24 109.36(18) . . . yes
C1 N1 C3 116.1(5) . . . yes
C1 N1 C5 114.5(6) . . . yes
C3 N1 C5 108.9(6) . . . yes
C3 N1 H1 105.00 . . . no
C5 N1 H1 105.00 . . . no
C1 N1 H1 105.00 . . . no
O17 C11 C16 117.5(2) . . . yes
C12 C11 C16 118.6(2) . . . no
O17 C11 C12 123.9(2) . . . yes
C11 C12 C22 120.94(19) . . . no
C11 C12 C13 119.4(2) . . . no
C13 C12 C22 119.7(2) . . . no
C12 C13 C14 120.8(2) . . . no
C13 C14 C15 119.7(3) . . . no
C14 C15 C16 121.0(3) . . . no
C11 C16 C15 120.5(3) . . . no
N23 C22 C12 126.9(2) . . . yes
O21 C22 C12 117.16(19) . . . yes
O21 C22 N23 116.0(2) . . . yes
N23 C24 C25 102.37(17) . . . yes
N23 C24 C26 114.20(18) . . . yes
C25 C24 C26 110.13(17) . . . no
O21 C25 C24 104.78(18) . . . yes
O28 C26 C24 117.9(2) . . . yes
O27 C26 C24 115.6(2) . . . yes
O27 C26 O28 126.4(2) . . . yes
C12 C13 H13 120.00 . . . no
C14 C13 H13 120.00 . . . no
C15 C14 H14 120.00 . . . no
C13 C14 H14 120.00 . . . no
C16 C15 H15 120.00 . . . no
C14 C15 H15 119.00 . . . no
C11 C16 H16 120.00 . . . no
C15 C16 H16 120.00 . . . no
C26 C24 H24 110.00 . . . no
C25 C24 H24 110.00 . . . no
N23 C24 H24 110.00 . . . no
C24 C25 H25A 111.00 . . . no
O21 C25 H25B 111.00 . . . no
H25A C25 H25B 109.00 . . . no
C24 C25 H25B 111.00 . . . no
O21 C25 H25A 111.00 . . . no
N1 C1 C2 111.5(7) . . . yes
N1 C3 C4 114.4(6) . . . yes
N1 C5 C6 113.8(7) . . . yes
N1 C1 H1C 109.00 . . . no
N1 C1 H1D 109.00 . . . no
C2 C1 H1C 109.00 . . . no
C2 C1 H1D 109.00 . . . no
H1C C1 H1D 108.00 . . . no
C1 C2 H2A 110.00 . . . no
C1 C2 H2B 110.00 . . . no
C1 C2 H2C 110.00 . . . no
H2A C2 H2B 109.00 . . . no
H2A C2 H2C 109.00 . . . no
H2B C2 H2C 109.00 . . . no
N1 C3 H3A 109.00 . . . no
N1 C3 H3B 109.00 . . . no
C4 C3 H3A 109.00 . . . no
C4 C3 H3B 109.00 . . . no
H3A C3 H3B 108.00 . . . no
C3 C4 H4A 109.00 . . . no
C3 C4 H4B 109.00 . . . no
C3 C4 H4C 109.00 . . . no
H4A C4 H4B 109.00 . . . no
H4A C4 H4C 110.00 . . . no
H4B C4 H4C 110.00 . . . no
N1 C5 H5A 109.00 . . . no
N1 C5 H5B 109.00 . . . no
C6 C5 H5A 109.00 . . . no
C6 C5 H5B 109.00 . . . no
H5A C5 H5B 108.00 . . . no
C5 C6 H6A 109.00 . . . no
C5 C6 H6B 110.00 . . . no
C5 C6 H6C 109.00 . . . no
H6A C6 H6B 109.00 . . . no
H6A C6 H6C 109.00 . . . no
H6B C6 H6C 109.00 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.2397(16) . . yes
Mn1 O17 1.8734(14) . . yes
Mn1 N23 2.0120(18) . . yes
Mn1 O1 2.2397(17) . 3_766 yes
Mn1 O17 1.8734(14) . 3_766 yes
Mn1 N23 2.0120(18) . 3_766 yes
O17 C11 1.332(3) . . yes
O21 C22 1.343(3) . . yes
O21 C25 1.464(3) . . yes
O27 C26 1.244(3) . . yes
O28 C26 1.262(3) . . yes
O1 H1A 0.8400 . . no
O1 H1B 0.8100 . . no
N23 C22 1.298(3) . . yes
N23 C24 1.482(3) . . yes
N1 C3 1.532(9) . . yes
N1 C1 1.475(10) . . yes
N1 C5 1.515(10) . . yes
N1 H1 0.9300 . . no
C11 C12 1.418(3) . . no
C11 C16 1.409(4) . . no
C12 C13 1.415(3) . . no
C12 C22 1.454(3) . . no
C13 C14 1.380(4) . . no
C14 C15 1.389(4) . . no
C15 C16 1.386(4) . . no
C24 C25 1.547(3) . . no
C24 C26 1.551(3) . . no
C13 H13 0.9500 . . no
C14 H14 0.9500 . . no
C15 H15 0.9500 . . no
C16 H16 0.9500 . . no
C24 H24 1.0000 . . no
C25 H25A 0.9900 . . no
C25 H25B 0.9900 . . no
C1 C2 1.517(12) . . no
C3 C4 1.503(12) . . no
C5 C6 1.464(12) . . no
C1 H1C 0.9900 . . no
C1 H1D 0.9900 . . no
C2 H2A 0.9800 . . no
C2 H2B 0.9800 . . no
C2 H2C 0.9800 . . no
C3 H3A 0.9900 . . no
C3 H3B 0.9900 . . no
C4 H4A 0.9800 . . no
C4 H4B 0.9800 . . no
C4 H4C 0.9800 . . no
C5 H5A 0.9900 . . no
C5 H5B 0.9900 . . no
C6 H6A 0.9800 . . no
C6 H6B 0.9800 . . no
C6 H6C 0.9800 . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Mn1 O28 3.6614(17) . . no
Mn1 O28 3.6614(17) . 3_766 no
O1 O17 2.966(2) . . no
O1 O27 2.694(3) . 1_455 no
O1 O28 2.671(3) . . no
O1 N23 2.997(3) . . no
O1 C26 3.398(3) . . no
O1 N23 3.025(2) . 3_766 no
O1 O17 2.873(2) . 3_766 no
O17 C22 2.912(3) . . no
O17 N23 2.770(2) . . no
O17 N23 2.728(2) . 3_766 no
O17 C24 2.922(3) . 3_766 no
O17 O1 2.966(2) . . no
O17 O1 2.873(2) . 3_766 no
O17 C26 3.034(3) . 3_766 no
O27 O1 2.694(3) . 1_655 no
O27 C1 3.349(9) . 3_856 no
O28 C3 3.163(8) . . no
O28 N1 2.798(5) . . no
O28 N23 2.824(2) . . no
O28 O1 2.671(3) . . no
O28 Mn1 3.6614(17) . . no
O1 H1C 2.5500 . 3_756 no
O1 H6B 2.8100 . . no
O1 H5A 2.9000 . . no
O1 H16 2.8400 . 3_666 no
O17 H24 2.5600 . 1_455 no
O17 H24 2.7600 . 3_766 no
O17 H1A 2.8300 . 3_766 no
O21 H2C 2.8900 . 2_755 no
O21 H13 2.4400 . . no
O21 H6A 2.6300 . 4_554 no
O27 H1B 1.9400 . 1_655 no
O27 H4B 2.8500 . 3_756 no
O27 H2B 2.7600 . . no
O27 H2A 2.7500 . 3_856 no
O27 H5A 2.7400 . 1_655 no
O27 H14 2.7900 . 2_745 no
O27 H3A 2.6700 . 1_655 no
O28 H1 1.9200 . . no
O28 H1A 1.8300 . . no
O28 H14 2.9100 . 2_645 no
O28 H1C 2.6200 . 3_756 no
O28 H5B 2.6500 . 3_756 no
N1 O28 2.798(5) . . no
N23 O17 2.770(2) . . no
N23 O28 2.824(2) . . no
N23 C11 2.969(3) . . no
N23 O1 2.997(3) . . no
N23 O1 3.025(2) . 3_766 no
N23 O17 2.728(2) . 3_766 no
N23 H1A 2.6800 . . no
C1 O27 3.349(9) . 3_856 no
C2 C4 3.568(13) . . no
C2 C4 2.930(13) . 1_655 no
C3 O28 3.163(8) . . no
C3 C14 3.211(8) . 2_645 no
C3 C13 3.493(8) . 2_645 no
C4 C15 3.426(10) . 1_545 no
C4 C2 3.568(13) . . no
C4 C2 2.930(13) . 1_455 no
C4 C16 3.176(10) . 1_545 no
C6 C25 3.527(7) . 4_555 no
C11 C24 3.570(3) . 1_455 no
C11 C25 3.573(3) . 1_455 no
C13 C3 3.493(8) . 2_655 no
C14 C3 3.211(8) . 2_655 no
C15 C4 3.426(10) . 1_565 no
C16 C24 3.541(3) . 1_455 no
C16 C4 3.176(10) . 1_565 no
C16 C25 3.461(3) . 1_455 no
C24 C16 3.541(3) . 1_655 no
C24 C11 3.570(3) . 1_655 no
C25 C11 3.573(3) . 1_655 no
C25 C16 3.461(3) . 1_655 no
C25 C6 3.527(7) . 4_554 no
C26 O17 3.034(3) . 3_766 no
C26 O1 3.398(3) . . no
C1 H4C 2.7700 . . no
C1 H6C 2.7700 . . no
C2 H4A 2.7300 . 1_655 no
C2 H4C 3.0900 . . no
C2 H3B 2.7200 . . no
C2 H4B 2.3600 . 1_655 no
C3 H2C 2.6700 . . no
C3 H14 2.8600 . 2_645 no
C4 H2C 3.0500 . . no
C4 H5B 2.9400 . . no
C4 H1C 2.8100 . . no
C4 H2A 2.2400 . 1_455 no
C4 H2B 2.8300 . 1_455 no
C5 H4B 2.8500 . . no
C6 H1D 2.7400 . . no
C11 H4C 3.0400 . 1_565 no
C11 H6B 3.0500 . 3_766 no
C11 H25A 2.8500 . 1_455 no
C11 H24 2.8000 . 1_455 no
C12 H25A 2.9700 . 1_455 no
C13 H25B 2.9700 . 2_755 no
C13 H3A 2.9400 . 2_655 no
C14 H25B 3.0700 . 2_755 no
C14 H3B 2.8000 . 2_655 no
C14 H3A 2.7000 . 2_655 no
C15 H4A 2.7500 . 1_565 no
C16 H24 2.9900 . 1_455 no
C16 H25A 2.9300 . 1_455 no
C16 H4C 2.9700 . 1_565 no
C16 H4A 2.8700 . 1_565 no
C24 H1B 3.0300 . 1_655 no
C25 H6A 2.8500 . 4_554 no
C26 H1 2.8400 . . no
C26 H1A 2.6400 . . no
C26 H1B 2.8000 . 1_655 no
H1 O28 1.9200 . . no
H1 C26 2.8400 . . no
H1 H1A 2.5300 . . no
H1 H2B 2.4300 . . no
H1 H6B 2.4100 . . no
H1A C26 2.6400 . . no
H1A H1 2.5300 . . no
H1A O28 1.8300 . . no
H1A H1C 2.2400 . 3_756 no
H1B O27 1.9400 . 1_455 no
H1B C24 3.0300 . 1_455 no
H1B H24 2.4400 . 1_455 no
H1B H16 2.6000 . 3_666 no
H1B C26 2.8000 . 1_455 no
H1C H5B 2.5500 . . no
H1C O28 2.6200 . 3_756 no
H1C H1A 2.2400 . 3_756 no
H1C O1 2.5500 . 3_756 no
H1C C4 2.8100 . . no
H1C H4C 2.3200 . . no
H1D C6 2.7400 . . no
H1D H6C 2.1800 . . no
H2A O27 2.7500 . 3_856 no
H2A C4 2.2400 . 1_655 no
H2A H4B 1.5400 . 1_655 no
H2A H4A 2.2000 . 1_655 no
H2B H1 2.4300 . . no
H2B H3A 2.5000 . 1_655 no
H2B C4 2.8300 . 1_655 no
H2B O27 2.7600 . . no
H2B H13 2.5100 . 2_745 no
H2B H4B 2.4300 . 1_655 no
H2C O21 2.8900 . 2_745 no
H2C H4C 2.5200 . . no
H2C C3 2.6700 . . no
H2C C4 3.0500 . . no
H2C H3B 2.2200 . . no
H3A H14 2.2200 . 2_645 no
H3A H5A 2.2200 . . no
H3A O27 2.6700 . 1_455 no
H3A H2B 2.5000 . 1_455 no
H3A C13 2.9400 . 2_645 no
H3A C14 2.7000 . 2_645 no
H3B H2C 2.2200 . . no
H3B C2 2.7200 . . no
H3B C14 2.8000 . 2_645 no
H4A C16 2.8700 . 1_545 no
H4A C2 2.7300 . 1_455 no
H4A C15 2.7500 . 1_545 no
H4A H2A 2.2000 . 1_455 no
H4B C2 2.3600 . 1_455 no
H4B C5 2.8500 . . no
H4B O27 2.8500 . 3_756 no
H4B H2A 1.5400 . 1_455 no
H4B H2B 2.4300 . 1_455 no
H4B H5B 2.4000 . . no
H4C C11 3.0400 . 1_545 no
H4C C16 2.9700 . 1_545 no
H4C H1C 2.3200 . . no
H4C C2 3.0900 . . no
H4C C1 2.7700 . . no
H4C H2C 2.5200 . . no
H5A O1 2.9000 . . no
H5A O27 2.7400 . 1_455 no
H5A H3A 2.2200 . . no
H5B H1C 2.5500 . . no
H5B H4B 2.4000 . . no
H5B C4 2.9400 . . no
H5B O28 2.6500 . 3_756 no
H6A O21 2.6300 . 4_555 no
H6A C25 2.8500 . 4_555 no
H6A H25B 2.5100 . 4_555 no
H6B C11 3.0500 . 3_766 no
H6B H1 2.4100 . . no
H6B O1 2.8100 . . no
H6C C1 2.7700 . . no
H6C H1D 2.1800 . . no
H13 O21 2.4400 . . no
H13 H2B 2.5100 . 2_755 no
H14 O27 2.7900 . 2_755 no
H14 O28 2.9100 . 2_655 no
H14 H3A 2.2200 . 2_655 no
H14 C3 2.8600 . 2_655 no
H16 H1B 2.6000 . 3_666 no
H16 O1 2.8400 . 3_666 no
H24 O17 2.5600 . 1_655 no
H24 C16 2.9900 . 1_655 no
H24 H1B 2.4400 . 1_655 no
H24 C11 2.8000 . 1_655 no
H24 O17 2.7600 . 3_766 no
H25A C12 2.9700 . 1_655 no
H25A C16 2.9300 . 1_655 no
H25A C11 2.8500 . 1_655 no
H25B C14 3.0700 . 2_745 no
H25B H6A 2.5100 . 4_554 no
H25B C13 2.9700 . 2_745 no
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
N1 H1 O28 0.9300 1.9200 2.798(5) 156.00 . yes
O1 H1A O28 0.8400 1.8300 2.671(3) 177.00 . yes
O1 H1B O27 0.8100 1.9400 2.694(3) 154.00 1_455 yes
C1 H1C O1 0.9900 2.5500 3.436(9) 149.00 3_756 yes
C13 H13 O21 0.9500 2.4400 2.770(3) 100.00 . yes
C24 H24 O17 1.0000 2.5600 3.522(2) 162.00 1_655 yes
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
O1 Mn1 O17 C11 -104.26(18) . . . . no
N23 Mn1 O17 C11 -14.77(18) . . . . no
O1 Mn1 O17 C11 75.74(18) 3_766 . . . no
N23 Mn1 O17 C11 165.23(18) 3_766 . . . no
O1 Mn1 N23 C22 101.48(19) . . . . no
O1 Mn1 N23 C24 -83.30(16) . . . . no
O17 Mn1 N23 C22 9.64(19) . . . . no
O17 Mn1 N23 C24 -175.15(16) . . . . no
O1 Mn1 N23 C22 -78.52(19) 3_766 . . . no
O1 Mn1 N23 C24 96.70(16) 3_766 . . . no
O17 Mn1 N23 C22 -170.36(19) 3_766 . . . no
O17 Mn1 N23 C24 4.85(16) 3_766 . . . no
Mn1 O17 C11 C16 -170.13(16) . . . . no
Mn1 O17 C11 C12 12.1(3) . . . . no
C25 O21 C22 N23 0.1(3) . . . . no
C25 O21 C22 C12 -179.90(19) . . . . no
C22 O21 C25 C24 -1.9(2) . . . . no
C24 N23 C22 O21 1.9(3) . . . . no
Mn1 N23 C22 C12 -2.3(3) . . . . no
Mn1 N23 C24 C25 -178.66(14) . . . . no
C22 N23 C24 C25 -2.8(2) . . . . no
C24 N23 C22 C12 -178.2(2) . . . . no
C22 N23 C24 C26 -121.8(2) . . . . no
Mn1 N23 C22 O21 177.74(14) . . . . no
Mn1 N23 C24 C26 62.3(2) . . . . no
C3 N1 C1 C2 55.7(8) . . . . no
C5 N1 C1 C2 -176.0(6) . . . . no
C1 N1 C3 C4 56.1(9) . . . . no
C5 N1 C3 C4 -74.9(8) . . . . no
C1 N1 C5 C6 65.1(8) . . . . no
C3 N1 C5 C6 -163.1(6) . . . . no
C16 C11 C12 C13 2.2(3) . . . . no
C16 C11 C12 C22 -177.2(2) . . . . no
O17 C11 C12 C22 0.6(3) . . . . no
O17 C11 C16 C15 -179.0(2) . . . . no
C12 C11 C16 C15 -1.1(4) . . . . no
O17 C11 C12 C13 179.9(2) . . . . no
C13 C12 C22 N23 175.6(2) . . . . no
C13 C12 C22 O21 -4.5(3) . . . . no
C22 C12 C13 C14 177.9(3) . . . . no
C11 C12 C22 O21 174.9(2) . . . . no
C11 C12 C22 N23 -5.1(4) . . . . no
C11 C12 C13 C14 -1.4(4) . . . . no
C12 C13 C14 C15 -0.5(5) . . . . no
C13 C14 C15 C16 1.7(5) . . . . no
C14 C15 C16 C11 -0.8(5) . . . . no
C25 C24 C26 O28 -86.0(2) . . . . no
N23 C24 C25 O21 2.7(2) . . . . no
C25 C24 C26 O27 89.9(2) . . . . no
N23 C24 C26 O27 -155.56(19) . . . . no
N23 C24 C26 O28 28.6(3) . . . . no
C26 C24 C25 O21 124.55(19) . . . . no
