#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/35/2223563.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2223563
loop_
_publ_author_name
'Zhou, Li-Ming'
'Zhang, Qiang'
'Hu, Min'
_publ_section_title
;catena-Poly[[[bis(1,10-phenanthroline-κ²N,N')manganese(II)]-μ-2,2'-dithiodibenzoato-κ²O,O]
 methanol hemisolvate monohydrate]
;
_journal_coeditor_code           SU2132
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1221
_journal_page_last               m1222
_journal_paper_doi               10.1107/S1600536809033388
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Mn (C14 H8 O4 S2) (C12 H8 N2)2], 0.5C H4 O, H2 O'
_chemical_formula_moiety         'C38 H24 Mn N4 O4 S2, 0.5(C H4 O), H2 O'
_chemical_formula_sum            'C38.5 H28 Mn N4 O5.5 S2'
_chemical_formula_weight         753.71
_chemical_name_systematic
;
catena-Poly[[[bis(1,10-phenanthroline-
κ²N,N')manganese(II)]-μ-2,2'-dithiodibenzoato-
κ²O,O] methanol hemisolvate monohydrate]
;
_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                 119.989(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8267(11)
_cell_length_b                   18.3219(15)
_cell_length_c                   16.7197(10)
_cell_measurement_reflns_used    4825
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.59
_cell_measurement_theta_min      2.47
_cell_volume                     3403.2(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24723
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  0.9302
_exptl_absorpt_correction_T_min  0.8907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         5981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.049P)²+1.4453P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                4429
_reflns_number_total             5981
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            su2132.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C38.50 H28 Mn N4 O5.50 S2'
_cod_database_code               2223563
_cod_database_fobs_code          2223563
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Mn Mn1 -0.17651(4) -0.34583(2) 0.22410(3) 0.04550(10) Uani . . 1.000
S S1 0.49716(7) -0.28167(4) 0.58988(5) 0.0579(3) Uani . . 1.000
S S2 0.31804(6) -0.29936(4) 0.49668(5) 0.0535(3) Uani . . 1.000
O O1 0.08644(17) -0.31820(12) 0.38122(14) 0.0644(8) Uani . . 1.000
O O2 -0.01362(17) -0.31846(12) 0.22892(14) 0.0646(8) Uani . . 1.000
O O3 0.73250(18) -0.25437(11) 0.69145(16) 0.0730(8) Uani . . 1.000
O O4 0.8689(2) -0.32620(13) 0.79592(17) 0.0849(9) Uani . . 1.000
N N1 -0.2507(2) -0.37311(13) 0.07076(15) 0.0498(8) Uani . . 1.000
N N2 -0.38325(19) -0.39268(12) 0.15489(15) 0.0485(8) Uani . . 1.000
N N3 -0.1817(2) -0.36620(14) 0.35626(16) 0.0557(8) Uani . . 1.000
N N4 -0.1148(2) -0.46339(13) 0.26842(18) 0.0584(8) Uani . . 1.000
C C1 -0.1851(3) -0.36745(17) 0.0302(2) 0.0623(11) Uani . . 1.000
C C2 -0.2331(3) -0.3758(2) -0.0646(2) 0.0748(16) Uani . . 1.000
C C3 -0.3531(4) -0.38746(18) -0.1191(2) 0.0738(13) Uani . . 1.000
C C4 -0.4252(3) -0.39356(16) -0.07957(19) 0.0581(10) Uani . . 1.000
C C5 -0.5516(3) -0.40680(18) -0.1320(2) 0.0743(11) Uani . . 1.000
C C6 -0.6177(3) -0.41452(18) -0.0915(2) 0.0753(11) Uani . . 1.000
C C7 -0.5644(3) -0.41030(15) 0.0066(2) 0.0579(10) Uani . . 1.000
C C8 -0.6300(3) -0.42031(17) 0.0518(3) 0.0723(13) Uani . . 1.000
C C9 -0.5729(3) -0.41726(18) 0.1452(3) 0.0721(14) Uani . . 1.000
C C10 -0.4496(3) -0.40331(17) 0.1942(2) 0.0621(11) Uani . . 1.000
C C11 -0.4404(2) -0.39659(14) 0.06130(19) 0.0471(9) Uani . . 1.000
C C12 -0.3696(2) -0.38726(13) 0.01737(18) 0.0457(9) Uani . . 1.000
C C13 -0.2132(3) -0.3183(2) 0.4003(2) 0.0697(11) Uani . . 1.000
C C14 -0.2331(3) -0.3376(3) 0.4723(2) 0.0876(18) Uani . . 1.000
C C15 -0.2183(3) -0.4079(3) 0.5000(3) 0.0922(16) Uani . . 1.000
C C16 -0.1834(3) -0.4606(2) 0.4572(2) 0.0744(13) Uani . . 1.000
C C17 -0.1619(3) -0.5365(3) 0.4840(3) 0.0984(18) Uani . . 1.000
C C18 -0.1265(4) -0.5835(3) 0.4415(3) 0.1012(18) Uani . . 1.000
C C19 -0.1097(3) -0.56169(19) 0.3673(3) 0.0795(14) Uani . . 1.000
C C20 -0.0700(3) -0.6082(2) 0.3213(4) 0.0980(16) Uani . . 1.000
C C21 -0.0507(3) -0.5831(2) 0.2538(3) 0.0930(18) Uani . . 1.000
C C22 -0.0754(3) -0.50955(18) 0.2286(3) 0.0729(14) Uani . . 1.000
C C23 -0.1305(2) -0.48828(16) 0.3376(2) 0.0596(10) Uani . . 1.000
C C24 -0.1663(2) -0.43674(18) 0.3844(2) 0.0578(10) Uani . . 1.000
C C25 0.0819(2) -0.31284(14) 0.3061(2) 0.0469(9) Uani . . 1.000
C C26 0.1968(2) -0.29911(13) 0.30474(18) 0.0426(8) Uani . . 1.000
C C27 0.1924(3) -0.29218(15) 0.2204(2) 0.0541(10) Uani . . 1.000
C C28 0.2948(3) -0.28131(18) 0.2144(2) 0.0653(12) Uani . . 1.000
C C29 0.4040(3) -0.27815(18) 0.2940(2) 0.0683(14) Uani . . 1.000
C C30 0.4127(3) -0.28476(16) 0.3790(2) 0.0573(11) Uani . . 1.000
C C31 0.3091(2) -0.29420(13) 0.38594(19) 0.0452(9) Uani . . 1.000
C C32 0.5624(2) -0.37108(14) 0.62171(18) 0.0481(9) Uani . . 1.000
C C33 0.4918(3) -0.43378(17) 0.5900(2) 0.0722(11) Uani . . 1.000
C C34 0.5419(3) -0.50228(18) 0.6173(3) 0.0796(14) Uani . . 1.000
C C35 0.6624(3) -0.50987(17) 0.6763(2) 0.0681(11) Uani . . 1.000
C C36 0.7333(3) -0.44861(16) 0.7096(2) 0.0569(11) Uani . . 1.000
C C37 0.6853(2) -0.37882(14) 0.68310(17) 0.0439(9) Uani . . 1.000
C C38 0.7696(2) -0.31497(16) 0.7255(2) 0.0506(10) Uani . . 1.000
O O5 0.0758(8) -0.0482(5) 0.4927(9) 0.193(6) Uani . . 0.500
C C39 0.0897(12) -0.0435(7) 0.5697(8) 0.164(7) Uani . . 0.500
O O6 0.0555(3) -0.1944(2) 0.4728(2) 0.1689(18) Uani . . 1.000
H H1A -0.10340 -0.35750 0.06660 0.0750 Uiso calc R 1.000
H H2A -0.18350 -0.37340 -0.09040 0.0900 Uiso calc R 1.000
H H3A -0.38680 -0.39130 -0.18270 0.0890 Uiso calc R 1.000
H H5A -0.58870 -0.41010 -0.19600 0.0890 Uiso calc R 1.000
H H6A -0.70000 -0.42280 -0.12760 0.0900 Uiso calc R 1.000
H H8A -0.71240 -0.42900 0.01800 0.0870 Uiso calc R 1.000
H H9A -0.61540 -0.42440 0.17630 0.0870 Uiso calc R 1.000
H H10A -0.41170 -0.40140 0.25820 0.0750 Uiso calc R 1.000
H H13A -0.22250 -0.26970 0.38210 0.0840 Uiso calc R 1.000
H H14A -0.25610 -0.30260 0.50070 0.1050 Uiso calc R 1.000
H H15A -0.23130 -0.42150 0.54790 0.1110 Uiso calc R 1.000
H H17A -0.17290 -0.55290 0.53190 0.1190 Uiso calc R 1.000
H H18A -0.11240 -0.63180 0.46100 0.1220 Uiso calc R 1.000
H H20A -0.05670 -0.65720 0.33760 0.1170 Uiso calc R 1.000
H H21A -0.02200 -0.61380 0.22490 0.1120 Uiso calc R 1.000
H H22A -0.06350 -0.49230 0.18150 0.0880 Uiso calc R 1.000
H H27A 0.11820 -0.29490 0.16630 0.0650 Uiso calc R 1.000
H H28A 0.28970 -0.27620 0.15720 0.0780 Uiso calc R 1.000
H H29A 0.47340 -0.27140 0.29050 0.0820 Uiso calc R 1.000
H H30A 0.48790 -0.28300 0.43220 0.0690 Uiso calc R 1.000
H H33A 0.40940 -0.42940 0.54980 0.0870 Uiso calc R 1.000
H H34A 0.49320 -0.54350 0.59530 0.0950 Uiso calc R 1.000
H H35A 0.69640 -0.55610 0.69390 0.0810 Uiso calc R 1.000
H H36A 0.81530 -0.45390 0.75070 0.0680 Uiso calc R 1.000
H H5 0.09040 -0.09100 0.48120 0.2320 Uiso . . 0.500
H H39A 0.03240 -0.00960 0.56930 0.1960 Uiso calc . 0.500
H H39B 0.16980 -0.02660 0.61150 0.1960 Uiso calc . 0.500
H H39C 0.07810 -0.09050 0.58930 0.1960 Uiso calc . 0.500
H H61 -0.00090 -0.18860 0.41740 0.2030 Uiso . R 1.000
H H62 0.11950 -0.21100 0.47610 0.2030 Uiso . R 1.000
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'
Mn Mn 0.3368 0.7283 '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'
S S 0.1246 0.1234 '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_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Mn1 N1 . . . 86.81(9) no
O2 Mn1 N2 . . . 156.27(8) no
O2 Mn1 N3 . . . 120.73(9) no
O2 Mn1 N4 . . . 92.05(10) no
O2 Mn1 O3 . . 4_444 102.33(9) no
N1 Mn1 N2 . . . 69.60(9) no
N1 Mn1 N3 . . . 148.28(10) no
N1 Mn1 N4 . . . 92.29(9) no
O3 Mn1 N1 4_444 . . 91.93(9) no
N2 Mn1 N3 . . . 81.46(9) no
N2 Mn1 N4 . . . 86.61(9) no
O3 Mn1 N2 4_444 . . 81.61(9) no
N3 Mn1 N4 . . . 72.79(10) no
O3 Mn1 N3 4_444 . . 96.54(10) no
O3 Mn1 N4 4_444 . . 165.22(11) no
S2 S1 C32 . . . 105.04(10) no
S1 S2 C31 . . . 104.11(11) no
Mn1 O2 C25 . . . 119.6(2) no
Mn1 O3 C38 4_645 . . 129.3(2) no
C39 O5 H5 . . . 112.00 no
H61 O6 H62 . . . 113.00 no
Mn1 N1 C12 . . . 118.6(2) no
C1 N1 C12 . . . 118.2(2) no
Mn1 N1 C1 . . . 122.7(2) no
Mn1 N2 C11 . . . 113.26(19) no
C10 N2 C11 . . . 117.0(3) no
Mn1 N2 C10 . . . 128.87(19) no
C13 N3 C24 . . . 117.9(3) no
Mn1 N3 C13 . . . 126.4(2) no
Mn1 N3 C24 . . . 115.07(19) no
C22 N4 C23 . . . 118.3(3) no
Mn1 N4 C22 . . . 126.6(2) no
Mn1 N4 C23 . . . 114.9(2) no
N1 C1 C2 . . . 122.9(3) no
C1 C2 C3 . . . 119.3(4) no
C2 C3 C4 . . . 119.8(3) no
C3 C4 C12 . . . 117.8(3) no
C3 C4 C5 . . . 123.1(3) no
C5 C4 C12 . . . 119.1(3) no
C4 C5 C6 . . . 121.5(3) no
C5 C6 C7 . . . 121.1(3) no
C6 C7 C8 . . . 122.8(4) no
C6 C7 C11 . . . 119.5(3) no
C8 C7 C11 . . . 117.6(3) no
C7 C8 C9 . . . 119.6(4) no
C8 C9 C10 . . . 119.1(4) no
N2 C10 C9 . . . 123.9(3) no
C7 C11 C12 . . . 119.2(3) no
N2 C11 C7 . . . 122.9(3) no
N2 C11 C12 . . . 117.9(3) no
C4 C12 C11 . . . 119.5(3) no
N1 C12 C4 . . . 122.0(3) no
N1 C12 C11 . . . 118.6(2) no
N3 C13 C14 . . . 123.2(4) no
C13 C14 C15 . . . 118.9(4) no
C14 C15 C16 . . . 120.5(4) no
C17 C16 C24 . . . 118.6(3) no
C15 C16 C17 . . . 124.4(4) no
C15 C16 C24 . . . 117.0(3) no
C16 C17 C18 . . . 121.3(4) no
C17 C18 C19 . . . 121.7(5) no
C20 C19 C23 . . . 116.3(4) no
C18 C19 C20 . . . 124.3(4) no
C18 C19 C23 . . . 119.4(4) no
C19 C20 C21 . . . 121.3(4) no
C20 C21 C22 . . . 118.1(4) no
N4 C22 C21 . . . 123.4(4) no
N4 C23 C24 . . . 118.0(3) no
N4 C23 C19 . . . 122.7(3) no
C19 C23 C24 . . . 119.3(3) no
N3 C24 C23 . . . 117.9(3) no
C16 C24 C23 . . . 119.7(3) no
N3 C24 C16 . . . 122.5(3) no
O2 C25 C26 . . . 117.1(3) no
O1 C25 O2 . . . 124.2(3) no
O1 C25 C26 . . . 118.7(3) no
C27 C26 C31 . . . 118.5(3) no
C25 C26 C27 . . . 119.2(3) no
C25 C26 C31 . . . 122.3(2) no
C26 C27 C28 . . . 122.0(3) no
C27 C28 C29 . . . 118.9(3) no
C28 C29 C30 . . . 121.1(4) no
C29 C30 C31 . . . 120.4(3) no
S2 C31 C26 . . . 119.9(2) no
S2 C31 C30 . . . 121.1(2) no
C26 C31 C30 . . . 119.0(3) no
S1 C32 C37 . . . 120.0(2) no
C33 C32 C37 . . . 118.5(3) no
S1 C32 C33 . . . 121.5(2) no
C32 C33 C34 . . . 121.2(3) no
C33 C34 C35 . . . 120.3(3) no
C34 C35 C36 . . . 119.4(3) no
C35 C36 C37 . . . 121.5(3) no
C36 C37 C38 . . . 117.6(3) no
C32 C37 C36 . . . 119.1(3) no
C32 C37 C38 . . . 123.3(2) no
O3 C38 C37 . . . 117.5(3) no
O3 C38 O4 . . . 124.3(3) no
O4 C38 C37 . . . 118.1(3) no
C2 C1 H1A . . . 119.00 no
N1 C1 H1A . . . 119.00 no
C1 C2 H2A . . . 120.00 no
C3 C2 H2A . . . 120.00 no
C4 C3 H3A . . . 120.00 no
C2 C3 H3A . . . 120.00 no
C4 C5 H5A . . . 119.00 no
C6 C5 H5A . . . 119.00 no
C5 C6 H6A . . . 119.00 no
C7 C6 H6A . . . 119.00 no
C7 C8 H8A . . . 120.00 no
C9 C8 H8A . . . 120.00 no
C10 C9 H9A . . . 120.00 no
C8 C9 H9A . . . 121.00 no
N2 C10 H10A . . . 118.00 no
C9 C10 H10A . . . 118.00 no
N3 C13 H13A . . . 118.00 no
C14 C13 H13A . . . 118.00 no
C15 C14 H14A . . . 121.00 no
C13 C14 H14A . . . 121.00 no
C14 C15 H15A . . . 120.00 no
C16 C15 H15A . . . 120.00 no
C16 C17 H17A . . . 119.00 no
C18 C17 H17A . . . 119.00 no
C19 C18 H18A . . . 119.00 no
C17 C18 H18A . . . 119.00 no
C19 C20 H20A . . . 119.00 no
C21 C20 H20A . . . 119.00 no
C22 C21 H21A . . . 121.00 no
C20 C21 H21A . . . 121.00 no
N4 C22 H22A . . . 118.00 no
C21 C22 H22A . . . 118.00 no
C26 C27 H27A . . . 119.00 no
C28 C27 H27A . . . 119.00 no
C29 C28 H28A . . . 120.00 no
C27 C28 H28A . . . 121.00 no
C28 C29 H29A . . . 119.00 no
C30 C29 H29A . . . 119.00 no
C31 C30 H30A . . . 120.00 no
C29 C30 H30A . . . 120.00 no
C34 C33 H33A . . . 119.00 no
C32 C33 H33A . . . 119.00 no
C33 C34 H34A . . . 120.00 no
C35 C34 H34A . . . 120.00 no
C34 C35 H35A . . . 120.00 no
C36 C35 H35A . . . 120.00 no
C37 C36 H36A . . . 119.00 no
C35 C36 H36A . . . 119.00 no
O5 C39 H39B . . . 109.00 no
O5 C39 H39C . . . 109.00 no
O5 C39 H39A . . . 109.00 no
H39A C39 H39C . . . 110.00 no
H39B C39 H39C . . . 109.00 no
H39A C39 H39B . . . 109.00 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 O2 . . 2.111(3) no
Mn1 N1 . . 2.300(2) no
Mn1 N2 . . 2.458(3) no
Mn1 N3 . . 2.275(3) no
Mn1 N4 . . 2.287(2) no
Mn1 O3 . 4_444 2.096(2) no
S1 S2 . . 2.0574(12) no
S1 C32 . . 1.795(3) no
S2 C31 . . 1.800(3) no
O1 C25 . . 1.232(4) no
O2 C25 . . 1.264(4) no
O3 C38 . . 1.230(4) no
O4 C38 . . 1.246(4) no
O5 C39 . . 1.211(18) no
O5 H5 . . 0.8500 no
O6 H61 . . 0.8500 no
O6 H62 . . 0.8500 no
N1 C1 . . 1.323(5) no
N1 C12 . . 1.352(4) no
N2 C11 . . 1.358(4) no
N2 C10 . . 1.324(5) no
N3 C13 . . 1.332(5) no
N3 C24 . . 1.356(4) no
N4 C22 . . 1.323(5) no
N4 C23 . . 1.349(4) no
C1 C2 . . 1.393(4) no
C2 C3 . . 1.358(6) no
C3 C4 . . 1.384(6) no
C4 C5 . . 1.427(5) no
C4 C12 . . 1.412(4) no
C5 C6 . . 1.331(6) no
C6 C7 . . 1.429(4) no
C7 C11 . . 1.405(5) no
C7 C8 . . 1.396(6) no
C8 C9 . . 1.355(6) no
C9 C10 . . 1.394(6) no
C11 C12 . . 1.435(4) no
C13 C14 . . 1.395(5) no
C14 C15 . . 1.350(8) no
C15 C16 . . 1.402(6) no
C16 C17 . . 1.445(7) no
C16 C24 . . 1.410(5) no
C17 C18 . . 1.332(7) no
C18 C19 . . 1.419(7) no
C19 C23 . . 1.412(5) no
C19 C20 . . 1.403(6) no
C20 C21 . . 1.351(7) no
C21 C22 . . 1.400(5) no
C23 C24 . . 1.440(4) no
C25 C26 . . 1.506(4) no
C26 C31 . . 1.404(4) no
C26 C27 . . 1.389(4) no
C27 C28 . . 1.381(6) no
C28 C29 . . 1.369(5) no
C29 C30 . . 1.374(5) no
C30 C31 . . 1.401(5) no
C32 C37 . . 1.393(4) no
C32 C33 . . 1.393(4) no
C33 C34 . . 1.380(5) no
C34 C35 . . 1.363(6) no
C35 C36 . . 1.375(5) no
C36 C37 . . 1.392(4) no
C37 C38 . . 1.508(4) no
C1 H1A . . 0.9300 no
C2 H2A . . 0.9300 no
C3 H3A . . 0.9300 no
C5 H5A . . 0.9300 no
C6 H6A . . 0.9300 no
C8 H8A . . 0.9300 no
C9 H9A . . 0.9300 no
C10 H10A . . 0.9300 no
C13 H13A . . 0.9300 no
C14 H14A . . 0.9300 no
C15 H15A . . 0.9300 no
C17 H17A . . 0.9300 no
C18 H18A . . 0.9300 no
C20 H20A . . 0.9300 no
C21 H21A . . 0.9300 no
C22 H22A . . 0.9300 no
C27 H27A . . 0.9300 no
C28 H28A . . 0.9300 no
C29 H29A . . 0.9300 no
C30 H30A . . 0.9300 no
C33 H33A . . 0.9300 no
C34 H34A . . 0.9300 no
C35 H35A . . 0.9300 no
C36 H36A . . 0.9300 no
C39 H39C . . 0.9600 no
C39 H39A . . 0.9600 no
C39 H39B . . 0.9600 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O5 H5 O6 . 0.85 1.94 2.696(10) 148 yes
O6 H61 O4 4_444 0.85 1.90 2.746(4) 177 yes
O6 H62 O1 . 0.85 2.43 2.873(4) 114 yes
C1 H1A O2 . 0.93 2.47 3.062(4) 122 yes
C2 H2A O4 1_454 0.93 2.47 3.321(5) 152 yes
C8 H8A O5 4_444 0.93 2.57 3.438(13) 156 yes
C21 H21A O4 3_646 0.93 2.42 3.291(5) 155 yes
C27 H27A O2 . 0.93 2.43 2.759(5) 101 yes
C30 H30A S1 . 0.93 2.58 3.129(3) 118 yes
C33 H33A S2 . 0.93 2.61 3.161(3) 119 yes
C36 H36A O4 . 0.93 2.45 2.762(4) 100 yes
C3 H3A Cg1 1_454 0.93 2.94 3.80(4) 153 yes
C6 H6A Cg2 3_445 0.93 2.85 3.70(3) 152 yes
C35 H35A Cg3 3_646 0.93 2.85 3.72(3) 156 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 Mn1 O2 C25 . . . . -163.8(2) no
N2 Mn1 O2 C25 . . . . -157.9(2) no
N3 Mn1 O2 C25 . . . . -0.5(2) no
N4 Mn1 O2 C25 . . . . -71.6(2) no
O3 Mn1 O2 C25 4_444 . . . 104.9(2) no
O2 Mn1 N1 C1 . . . . 1.1(2) no
O2 Mn1 N1 C12 . . . . -171.0(2) no
N2 Mn1 N1 C1 . . . . -176.4(3) no
N2 Mn1 N1 C12 . . . . 11.53(18) no
N3 Mn1 N1 C1 . . . . -151.0(2) no
N3 Mn1 N1 C12 . . . . 37.0(3) no
N4 Mn1 N1 C1 . . . . -90.9(2) no
N4 Mn1 N1 C12 . . . . 97.1(2) no
O3 Mn1 N1 C1 4_444 . . . 103.3(2) no
O3 Mn1 N1 C12 4_444 . . . -68.8(2) no
O2 Mn1 N2 C10 . . . . 173.1(2) no
O2 Mn1 N2 C11 . . . . -18.3(3) no
N1 Mn1 N2 C10 . . . . 179.4(3) no
N1 Mn1 N2 C11 . . . . -11.92(17) no
N3 Mn1 N2 C10 . . . . 12.6(2) no
N3 Mn1 N2 C11 . . . . -178.72(19) no
N4 Mn1 N2 C10 . . . . 85.7(3) no
N4 Mn1 N2 C11 . . . . -105.63(19) no
O3 Mn1 N2 C10 4_444 . . . -85.3(3) no
O3 Mn1 N2 C11 4_444 . . . 83.31(19) no
O2 Mn1 N3 C13 . . . . 97.3(3) no
O2 Mn1 N3 C24 . . . . -92.0(2) no
N1 Mn1 N3 C13 . . . . -115.8(3) no
N1 Mn1 N3 C24 . . . . 55.0(3) no
N2 Mn1 N3 C13 . . . . -91.8(3) no
N2 Mn1 N3 C24 . . . . 79.0(2) no
N4 Mn1 N3 C13 . . . . 179.2(3) no
N4 Mn1 N3 C24 . . . . -10.1(2) no
O3 Mn1 N3 C13 4_444 . . . -11.3(3) no
O3 Mn1 N3 C24 4_444 . . . 159.5(2) no
O2 Mn1 N4 C22 . . . . -54.1(3) no
O2 Mn1 N4 C23 . . . . 131.6(2) no
N1 Mn1 N4 C22 . . . . 32.8(3) no
N1 Mn1 N4 C23 . . . . -141.5(2) no
N2 Mn1 N4 C22 . . . . 102.2(3) no
N2 Mn1 N4 C23 . . . . -72.1(2) no
N3 Mn1 N4 C22 . . . . -175.7(3) no
N3 Mn1 N4 C23 . . . . 10.0(2) no
O2 Mn1 O3 C38 . . 4_444 4_444 -47.1(3) no
N1 Mn1 O3 C38 . . 4_444 4_444 -134.3(3) no
N2 Mn1 O3 C38 . . 4_444 4_444 156.7(3) no
N3 Mn1 O3 C38 . . 4_444 4_444 76.4(3) no
C32 S1 S2 C31 . . . . -94.30(13) no
S2 S1 C32 C37 . . . . 178.4(2) no
S2 S1 C32 C33 . . . . -5.0(3) no
S1 S2 C31 C26 . . . . -175.86(18) no
S1 S2 C31 C30 . . . . 3.7(2) no
Mn1 O2 C25 C26 . . . . 175.25(16) no
Mn1 O2 C25 O1 . . . . -4.4(4) no
Mn1 O3 C38 C37 4_645 . . . -175.79(19) no
Mn1 O3 C38 O4 4_645 . . . 8.9(5) no
C1 N1 C12 C4 . . . . -2.2(4) no
C12 N1 C1 C2 . . . . -0.4(4) no
Mn1 N1 C12 C4 . . . . 170.3(2) no
Mn1 N1 C12 C11 . . . . -10.2(3) no
C1 N1 C12 C11 . . . . 177.4(3) no
Mn1 N1 C1 C2 . . . . -172.5(2) no
Mn1 N2 C11 C12 . . . . 11.6(3) no
Mn1 N2 C10 C9 . . . . 167.6(2) no
C11 N2 C10 C9 . . . . -0.7(4) no
C10 N2 C11 C12 . . . . -178.3(2) no
Mn1 N2 C11 C7 . . . . -169.3(2) no
C10 N2 C11 C7 . . . . 0.8(4) no
Mn1 N3 C24 C16 . . . . -171.0(3) no
C13 N3 C24 C23 . . . . -179.1(3) no
Mn1 N3 C24 C23 . . . . 9.3(3) no
Mn1 N3 C13 C14 . . . . 169.3(3) no
C13 N3 C24 C16 . . . . 0.6(5) no
C24 N3 C13 C14 . . . . -1.3(5) no
C22 N4 C23 C24 . . . . 176.3(3) no
Mn1 N4 C23 C19 . . . . 173.1(3) no
Mn1 N4 C22 C21 . . . . -173.3(3) no
Mn1 N4 C23 C24 . . . . -8.9(4) no
C23 N4 C22 C21 . . . . 0.9(6) no
C22 N4 C23 C19 . . . . -1.7(5) no
N1 C1 C2 C3 . . . . 2.7(5) no
C1 C2 C3 C4 . . . . -2.4(5) no
C2 C3 C4 C5 . . . . -179.1(3) no
C2 C3 C4 C12 . . . . 0.0(5) no
C5 C4 C12 C11 . . . . 2.0(4) no
C3 C4 C5 C6 . . . . 178.0(3) no
C3 C4 C12 C11 . . . . -177.2(3) no
C5 C4 C12 N1 . . . . -178.5(3) no
C12 C4 C5 C6 . . . . -1.1(5) no
C3 C4 C12 N1 . . . . 2.4(4) no
C4 C5 C6 C7 . . . . -0.4(5) no
C5 C6 C7 C11 . . . . 1.0(5) no
C5 C6 C7 C8 . . . . -178.0(3) no
C6 C7 C8 C9 . . . . 178.4(3) no
C8 C7 C11 C12 . . . . 178.9(3) no
C6 C7 C11 N2 . . . . -179.2(3) no
C8 C7 C11 N2 . . . . -0.1(4) no
C6 C7 C11 C12 . . . . -0.2(4) no
C11 C7 C8 C9 . . . . -0.6(4) no
C7 C8 C9 C10 . . . . 0.7(5) no
C8 C9 C10 N2 . . . . 0.0(5) no
C7 C11 C12 C4 . . . . -1.3(4) no
C7 C11 C12 N1 . . . . 179.1(2) no
N2 C11 C12 C4 . . . . 177.8(2) no
N2 C11 C12 N1 . . . . -1.8(4) no
N3 C13 C14 C15 . . . . 1.0(6) no
C13 C14 C15 C16 . . . . 0.1(6) no
C14 C15 C16 C17 . . . . 178.1(4) no
C14 C15 C16 C24 . . . . -0.7(6) no
C15 C16 C17 C18 . . . . -178.6(4) no
C15 C16 C24 N3 . . . . 0.4(5) no
C15 C16 C24 C23 . . . . -180.0(3) no
C17 C16 C24 C23 . . . . 1.2(5) no
C17 C16 C24 N3 . . . . -178.4(3) no
C24 C16 C17 C18 . . . . 0.1(6) no
C16 C17 C18 C19 . . . . -0.8(7) no
C17 C18 C19 C20 . . . . 178.5(5) no
C17 C18 C19 C23 . . . . 0.2(7) no
C18 C19 C20 C21 . . . . -177.0(5) no
C18 C19 C23 N4 . . . . 179.1(4) no
C23 C19 C20 C21 . . . . 1.3(7) no
C20 C19 C23 C24 . . . . -177.3(4) no
C18 C19 C23 C24 . . . . 1.1(6) no
C20 C19 C23 N4 . . . . 0.7(6) no
C19 C20 C21 C22 . . . . -2.1(7) no
C20 C21 C22 N4 . . . . 1.1(7) no
C19 C23 C24 N3 . . . . 177.9(3) no
C19 C23 C24 C16 . . . . -1.8(5) no
N4 C23 C24 C16 . . . . -179.9(3) no
N4 C23 C24 N3 . . . . -0.2(4) no
O1 C25 C26 C31 . . . . 1.8(4) no
O2 C25 C26 C27 . . . . 1.0(4) no
O2 C25 C26 C31 . . . . -177.9(2) no
O1 C25 C26 C27 . . . . -179.3(3) no
C25 C26 C31 S2 . . . . -3.5(3) no
C25 C26 C31 C30 . . . . 177.0(2) no
C31 C26 C27 C28 . . . . 0.6(4) no
C25 C26 C27 C28 . . . . -178.4(3) no
C27 C26 C31 S2 . . . . 177.6(2) no
C27 C26 C31 C30 . . . . -1.9(4) no
C26 C27 C28 C29 . . . . 0.8(5) no
C27 C28 C29 C30 . . . . -0.8(5) no
C28 C29 C30 C31 . . . . -0.7(5) no
C29 C30 C31 C26 . . . . 2.0(4) no
C29 C30 C31 S2 . . . . -177.5(2) no
S1 C32 C37 C36 . . . . 177.6(2) no
S1 C32 C37 C38 . . . . -0.2(4) no
C33 C32 C37 C36 . . . . 0.8(4) no
C33 C32 C37 C38 . . . . -177.0(3) no
C37 C32 C33 C34 . . . . -1.0(5) no
S1 C32 C33 C34 . . . . -177.7(3) no
C32 C33 C34 C35 . . . . 0.0(6) no
C33 C34 C35 C36 . . . . 1.1(6) no
C34 C35 C36 C37 . . . . -1.2(5) no
C35 C36 C37 C38 . . . . 178.2(3) no
C35 C36 C37 C32 . . . . 0.3(5) no
C32 C37 C38 O3 . . . . -13.8(4) no
C36 C37 C38 O4 . . . . -16.1(4) no
C32 C37 C38 O4 . . . . 161.8(3) no
C36 C37 C38 O3 . . . . 168.4(3) no
