#------------------------------------------------------------------------------
#$Date: 2015-08-08 06:01:07 +0300 (Sat, 08 Aug 2015) $
#$Revision: 153259 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/48/7054891.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_7054891
loop_
_publ_author_name
'Zitzer, Christina'
'Muesmann, Thomas W. T.'
'Christoffers, Jens'
'Wickleder, Mathias S.'
_publ_section_title
;
 1,4-Benzenedisulfonic acid (H2BDS) as terephthalic acid analogue for the
 preparation of coordination polymers: the examples of M(BDS)(NMP)3(M =
 Mn, Fe, Co; NMP = N-methylpyrrolidone)
;
_journal_issue                   8
_journal_name_full               'New J. Chem.'
_journal_page_first              6117
_journal_paper_doi               10.1039/C5NJ00223K
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C21 H31 Mn N3 O9 S2'
_chemical_formula_sum            'C21 H31 Mn N3 O9 S2'
_chemical_formula_weight         588.55
_chemical_name_common
(manganese(II)-benzenedisulfonate)(N-methylpyrrolidone)
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-13 deposited with the CCDC.
2015-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                95.2967(17)
_cell_angle_beta                 97.8338(17)
_cell_angle_gamma                92.5755(17)
_cell_formula_units_Z            2
_cell_length_a                   9.1684(3)
_cell_length_b                   9.6557(3)
_cell_length_c                   14.3787(5)
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      36.30
_cell_measurement_theta_min      2.25
_cell_volume                     1253.51(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            67956
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.331
_diffrn_reflns_theta_min         1.437
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  0.9706
_exptl_absorpt_correction_T_min  0.8406
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SAINT'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.095
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         12143
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0375P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0745
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8927
_reflns_number_total             12143
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5nj00223k1.cif
_cod_data_source_block           c:\cz466\cz466
_cod_depositor_comments
'Adding full bibliography for 7054889--7054891.cif.'
_cod_database_code               7054891
_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   0.841
_shelx_estimated_absorpt_t_max   0.971
_shelxl_version_number           2013-4
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 0.98927(2) 0.51799(2) 0.17601(2) 0.00924(3) Uani 1 1 d . .
S1 S 0.21228(2) 0.65654(2) 0.03108(2) 0.00906(4) Uani 1 1 d . .
O11 O 0.90285(7) 0.38998(7) 0.04699(5) 0.01329(13) Uani 1 1 d . .
O13 O 0.25585(8) 0.80271(7) 0.03323(6) 0.01712(14) Uani 1 1 d . .
O12 O 0.17395(7) 0.61875(8) 0.12130(5) 0.01424(13) Uani 1 1 d . .
C1 C 0.37259(10) 0.56561(10) 0.01374(6) 0.00979(15) Uani 1 1 d . .
C2 C 0.43837(10) 0.58514(10) 0.93358(7) 0.01307(17) Uani 1 1 d . .
H2 H 0.3960 0.6433 0.8886 0.016 Uiso 1 1 calc R U
C3 C 0.43349(10) 0.48120(10) 0.08006(7) 0.01259(17) Uani 1 1 d . .
H3 H 0.3880 0.4688 0.1345 0.015 Uiso 1 1 calc R U
S2 S 0.76373(3) 0.37627(3) 0.32847(2) 0.01323(5) Uani 1 1 d . .
O14 O 0.82109(8) 0.42232(8) 0.24541(5) 0.01747(15) Uani 1 1 d . .
O15 O 0.76114(10) 0.22600(8) 0.32817(6) 0.02392(17) Uani 1 1 d . .
O16 O 0.62635(8) 0.43723(9) 0.34293(6) 0.02276(17) Uani 1 1 d . .
C4 C 0.89526(11) 0.44474(10) 0.42577(7) 0.01297(17) Uani 1 1 d . .
C5 C 0.86119(11) 0.55398(11) 0.48747(7) 0.01580(18) Uani 1 1 d . .
H5 H 0.7664 0.5906 0.4787 0.019 Uiso 1 1 calc R U
C6 C 0.03394(11) 0.39061(11) 0.43807(7) 0.01610(18) Uani 1 1 d . .
H6 H 0.0567 0.3160 0.3956 0.019 Uiso 1 1 calc R U
O1 O 0.06328(8) 0.65847(7) 0.30552(5) 0.01423(13) Uani 1 1 d . .
C11 C 0.18612(11) 0.69048(10) 0.35275(7) 0.01268(17) Uani 1 1 d . .
C12 C 0.32952(11) 0.62459(12) 0.34124(8) 0.0204(2) Uani 1 1 d . .
H12A H 0.3662 0.6499 0.2831 0.024 Uiso 1 1 calc R U
H12B H 0.3172 0.5218 0.3385 0.024 Uiso 1 1 calc R U
C13 C 0.43516(12) 0.68398(12) 0.42896(8) 0.0203(2) Uani 1 1 d . .
H13A H 0.5349 0.7050 0.4129 0.024 Uiso 1 1 calc R U
H13B H 0.4425 0.6175 0.4776 0.024 Uiso 1 1 calc R U
C14 C 0.36628(11) 0.81793(11) 0.46386(7) 0.01796(19) Uani 1 1 d . .
H14A H 0.3767 0.8304 0.5336 0.022 Uiso 1 1 calc R U
H14B H 0.4120 0.9009 0.4411 0.022 Uiso 1 1 calc R U
N1 N 0.21168(9) 0.79383(9) 0.42243(6) 0.01479(16) Uani 1 1 d . .
C15 C 0.10165(13) 0.88505(12) 0.45095(8) 0.0219(2) Uani 1 1 d . .
H15A H 0.1044 0.8897 0.5195 0.026 Uiso 1 1 calc R U
H15B H 0.0038 0.8488 0.4199 0.026 Uiso 1 1 calc R U
H15C H 0.1222 0.9785 0.4327 0.026 Uiso 1 1 calc R U
O2 O 0.84638(8) 0.66839(7) 0.12254(5) 0.01491(14) Uani 1 1 d . .
C21 C 0.75615(10) 0.74866(10) 0.15075(7) 0.01307(17) Uani 1 1 d . .
C22 C 0.70035(12) 0.75532(12) 0.24462(8) 0.0196(2) Uani 1 1 d . .
H22A H 0.7833 0.7628 0.2970 0.024 Uiso 1 1 calc R U
H22B H 0.6364 0.6715 0.2491 0.024 Uiso 1 1 calc R U
C23 C 0.6133(2) 0.88534(16) 0.24760(12) 0.0492(5) Uani 1 1 d . .
H23A H 0.6670 0.9597 0.2931 0.059 Uiso 1 1 calc R U
H23B H 0.5157 0.8648 0.2669 0.059 Uiso 1 1 calc R U
C24 C 0.59545(12) 0.93072(12) 0.14819(9) 0.0253(2) Uani 1 1 d . .
H24A H 0.4922 0.9136 0.1171 0.030 Uiso 1 1 calc R U
H24B H 0.6247 1.0309 0.1492 0.030 Uiso 1 1 calc R U
N2 N 0.69412(10) 0.84434(9) 0.10003(7) 0.01786(17) Uani 1 1 d . .
C25 C 0.72020(14) 0.86287(12) 0.00462(8) 0.0249(2) Uani 1 1 d . .
H25A H 0.7636 0.9570 0.0027 0.030 Uiso 1 1 calc R U
H25B H 0.6266 0.8499 -0.0379 0.030 Uiso 1 1 calc R U
H25C H 0.7881 0.7942 -0.0154 0.030 Uiso 1 1 calc R U
O3 O 0.13733(8) 0.35724(7) 0.21369(5) 0.01597(14) Uani 1 1 d . .
C31 C 0.12540(10) 0.22765(10) 0.20846(7) 0.01147(16) Uani 1 1 d . .
C32 C 0.99505(11) 0.13331(11) 0.16329(8) 0.01762(19) Uani 1 1 d . .
H32A H 0.9810 0.1345 0.0939 0.021 Uiso 1 1 calc R U
H32B H 0.9038 0.1621 0.1875 0.021 Uiso 1 1 calc R U
C33 C 0.03339(12) 0.98866(11) 0.19077(9) 0.0214(2) Uani 1 1 d . .
H33A H 0.0080 0.9176 0.1361 0.026 Uiso 1 1 calc R U
H33B H -0.0205 0.9629 0.2424 0.026 Uiso 1 1 calc R U
C34 C 0.20009(11) 0.00056(10) 0.22331(8) 0.01695(19) Uani 1 1 d . .
H34A H 0.2256 -0.0477 0.2807 0.020 Uiso 1 1 calc R U
H34B H 0.2544 -0.0393 0.1731 0.020 Uiso 1 1 calc R U
N3 N 0.23340(9) 0.15056(9) 0.24300(6) 0.01519(16) Uani 1 1 d . .
C35 C 0.37938(12) 0.20709(12) 0.28382(10) 0.0279(3) Uani 1 1 d . .
H35A H 0.4006 0.1835 0.3489 0.033 Uiso 1 1 calc R U
H35B H 0.3840 0.3086 0.2833 0.033 Uiso 1 1 calc R U
H35C H 0.4524 0.1674 0.2468 0.033 Uiso 1 1 calc R U
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Mn1 O11 85.08(3) . .
O2 Mn1 O14 92.80(3) . .
O11 Mn1 O14 89.18(3) . .
O2 Mn1 O3 173.39(3) . 1_655
O11 Mn1 O3 89.32(3) . 1_655
O14 Mn1 O3 90.62(3) . 1_655
O2 Mn1 O12 90.52(3) . 1_655
O11 Mn1 O12 96.50(3) . 1_655
O14 Mn1 O12 173.65(3) . 1_655
O3 Mn1 O12 86.61(3) 1_655 1_655
O2 Mn1 O1 90.79(3) . 1_655
O11 Mn1 O1 175.70(3) . 1_655
O14 Mn1 O1 89.83(3) . 1_655
O3 Mn1 O1 94.87(3) 1_655 1_655
O12 Mn1 O1 84.72(3) 1_655 1_655
O13 S1 O11 112.41(4) . 2_665
O13 S1 O12 112.92(4) . .
O11 S1 O12 111.99(4) 2_665 .
O13 S1 C1 105.66(4) . .
O11 S1 C1 108.03(4) 2_665 .
O12 S1 C1 105.24(4) . .
S1 O11 Mn1 153.00(4) 2_665 .
S1 O12 Mn1 138.78(5) . 1_455
C3 C1 C2 120.85(8) . 1_554
C3 C1 S1 120.70(7) . .
C2 C1 S1 118.41(7) 1_554 .
C3 C2 C1 119.54(9) 2_666 1_556
C3 C2 H2 120.2 2_666 .
C1 C2 H2 120.2 1_556 .
C1 C3 C2 119.61(8) . 2_666
C1 C3 H3 120.2 . .
C2 C3 H3 120.2 2_666 .
O16 S2 O15 114.77(5) . .
O16 S2 O14 112.21(5) . .
O15 S2 O14 111.56(5) . .
O16 S2 C4 106.21(5) . .
O15 S2 C4 106.30(5) . .
O14 S2 C4 104.95(4) . .
S2 O14 Mn1 152.92(5) . .
C5 C4 C6 120.45(9) . 1_655
C5 C4 S2 120.15(8) . .
C6 C4 S2 119.38(8) 1_655 .
C6 C5 C4 119.78(9) 2_666 .
C6 C5 H5 120.1 2_666 .
C4 C5 H5 120.1 . .
C5 C6 C4 119.77(9) 2_666 1_455
C5 C6 H6 120.1 2_666 .
C4 C6 H6 120.1 1_455 .
C11 O1 Mn1 133.30(6) . 1_455
O1 C11 N1 124.13(9) . .
O1 C11 C12 127.19(9) . .
N1 C11 C12 108.67(9) . .
C11 C12 C13 104.36(8) . .
C11 C12 H12A 110.9 . .
C13 C12 H12A 110.9 . .
C11 C12 H12B 110.9 . .
C13 C12 H12B 110.9 . .
H12A C12 H12B 108.9 . .
C12 C13 C14 104.47(9) . .
C12 C13 H13A 110.9 . .
C14 C13 H13A 110.9 . .
C12 C13 H13B 110.9 . .
C14 C13 H13B 110.9 . .
H13A C13 H13B 108.9 . .
N1 C14 C13 102.83(8) . .
N1 C14 H14A 111.2 . .
C13 C14 H14A 111.2 . .
N1 C14 H14B 111.2 . .
C13 C14 H14B 111.2 . .
H14A C14 H14B 109.1 . .
C11 N1 C15 124.55(9) . .
C11 N1 C14 114.40(8) . .
C15 N1 C14 120.81(9) . .
N1 C15 H15A 109.5 . .
N1 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
N1 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C21 O2 Mn1 138.74(7) . .
O2 C21 N2 123.54(9) . .
O2 C21 C22 126.95(9) . .
N2 C21 C22 109.52(8) . .
C21 C22 C23 104.49(9) . .
C21 C22 H22A 110.9 . .
C23 C22 H22A 110.9 . .
C21 C22 H22B 110.9 . .
C23 C22 H22B 110.9 . .
H22A C22 H22B 108.9 . .
C22 C23 C24 106.42(10) . .
C22 C23 H23A 110.4 . .
C24 C23 H23A 110.4 . .
C22 C23 H23B 110.4 . .
C24 C23 H23B 110.4 . .
H23A C23 H23B 108.6 . .
N2 C24 C23 103.83(9) . .
N2 C24 H24A 111.0 . .
C23 C24 H24A 111.0 . .
N2 C24 H24B 111.0 . .
C23 C24 H24B 111.0 . .
H24A C24 H24B 109.0 . .
C21 N2 C25 123.75(9) . .
C21 N2 C24 114.37(9) . .
C25 N2 C24 121.88(9) . .
N2 C25 H25A 109.5 . .
N2 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
N2 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C31 O3 Mn1 134.65(7) . 1_455
O3 C31 N3 123.09(9) . .
O3 C31 C32 127.66(9) . 1_455
N3 C31 C32 109.25(8) . 1_455
C31 C32 C33 104.61(8) 1_655 1_645
C31 C32 H32A 110.8 1_655 .
C33 C32 H32A 110.8 1_645 .
C31 C32 H32B 110.8 1_655 .
C33 C32 H32B 110.8 1_645 .
H32A C32 H32B 108.9 . .
C32 C33 C34 105.02(8) 1_465 1_565
C32 C33 H33A 110.7 1_465 .
C34 C33 H33A 110.7 1_565 .
C32 C33 H33B 110.7 1_465 .
C34 C33 H33B 110.7 1_565 .
H33A C33 H33B 108.8 . .
N3 C34 C33 103.46(8) . 1_545
N3 C34 H34A 111.1 . .
C33 C34 H34A 111.1 1_545 .
N3 C34 H34B 111.1 . .
C33 C34 H34B 111.1 1_545 .
H34A C34 H34B 109.0 . .
C31 N3 C35 123.86(9) . .
C31 N3 C34 114.08(8) . .
C35 N3 C34 121.43(8) . .
N3 C35 H35A 109.5 . .
N3 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
N3 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2 2.1257(7) .
Mn1 O11 2.1645(7) .
Mn1 O14 2.1653(7) .
Mn1 O3 2.1656(7) 1_655
Mn1 O12 2.1883(7) 1_655
Mn1 O1 2.2078(7) 1_655
S1 O13 1.4458(7) .
S1 O11 1.4551(7) 2_665
S1 O12 1.4627(7) .
S1 C1 1.7801(9) .
O11 S1 1.4551(7) 2_665
O12 Mn1 2.1883(7) 1_455
C1 C3 1.3873(13) .
C1 C2 1.3953(12) 1_554
C2 C3 1.3915(13) 2_666
C2 C1 1.3953(12) 1_556
C2 H2 0.9500 .
C3 C2 1.3915(13) 2_666
C3 H3 0.9500 .
S2 O16 1.4462(8) .
S2 O15 1.4498(8) .
S2 O14 1.4659(7) .
S2 C4 1.7737(10) .
C4 C5 1.3891(14) .
C4 C6 1.3917(14) 1_655
C5 C6 1.3871(15) 2_666
C5 H5 0.9500 .
C6 C5 1.3871(15) 2_666
C6 C4 1.3916(14) 1_455
C6 H6 0.9500 .
O1 C11 1.2436(12) .
O1 Mn1 2.2078(7) 1_455
C11 N1 1.3361(13) .
C11 C12 1.5085(14) .
C12 C13 1.5302(16) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.5374(15) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 N1 1.4604(13) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
N1 C15 1.4448(13) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
O2 C21 1.2412(11) .
C21 N2 1.3294(13) .
C21 C22 1.5042(14) .
C22 C23 1.5179(17) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.523(2) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 N2 1.4579(14) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
N2 C25 1.4500(15) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
O3 C31 1.2456(11) .
O3 Mn1 2.1655(7) 1_455
C31 N3 1.3348(12) .
C31 C32 1.5037(14) 1_455
C32 C31 1.5037(14) 1_655
C32 C33 1.5292(15) 1_645
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C32 1.5292(15) 1_465
C33 C34 1.5322(15) 1_565
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 N3 1.4601(13) .
C34 C33 1.5322(15) 1_545
C34 H34A 0.9900 .
C34 H34B 0.9900 .
N3 C35 1.4473(14) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 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
_geom_torsion_site_symmetry_4
O13 S1 O12 Mn1 125.27(7) . 1_455
O11 S1 O12 Mn1 -2.83(8) 2_665 1_455
C1 S1 O12 Mn1 -119.95(7) . 1_455
O13 S1 C1 C3 119.52(8) . .
O11 S1 C1 C3 -119.97(8) 2_665 .
O12 S1 C1 C3 -0.19(9) . .
O13 S1 C1 C2 -58.26(9) . 1_554
O11 S1 C1 C2 62.26(9) 2_665 1_554
O12 S1 C1 C2 -177.96(8) . 1_554
C2 C1 C3 C2 -0.16(16) 1_554 2_666
S1 C1 C3 C2 -177.88(8) . 2_666
O16 S2 O14 Mn1 123.01(11) . .
O15 S2 O14 Mn1 -106.60(11) . .
C4 S2 O14 Mn1 8.10(12) . .
O16 S2 C4 C5 -10.36(9) . .
O15 S2 C4 C5 -133.02(8) . .
O14 S2 C4 C5 108.66(8) . .
O16 S2 C4 C6 171.42(8) . 1_655
O15 S2 C4 C6 48.76(9) . 1_655
O14 S2 C4 C6 -69.56(9) . 1_655
C6 C4 C5 C6 -0.07(16) 1_655 2_666
S2 C4 C5 C6 -178.28(8) . 2_666
Mn1 O1 C11 N1 169.90(7) 1_455 .
Mn1 O1 C11 C12 -8.69(15) 1_455 .
O1 C11 C12 C13 -169.02(10) . .
N1 C11 C12 C13 12.21(11) . .
C11 C12 C13 C14 -21.12(11) . .
C12 C13 C14 N1 22.14(11) . .
O1 C11 N1 C15 -1.77(16) . .
C12 C11 N1 C15 177.04(9) . .
O1 C11 N1 C14 -176.27(9) . .
C12 C11 N1 C14 2.55(12) . .
C13 C14 N1 C11 -16.01(11) . .
C13 C14 N1 C15 169.27(9) . .
Mn1 O2 C21 N2 172.10(7) . .
Mn1 O2 C21 C22 -7.58(17) . .
O2 C21 C22 C23 171.16(12) . .
N2 C21 C22 C23 -8.55(13) . .
C21 C22 C23 C24 11.60(15) . .
C22 C23 C24 N2 -10.55(15) . .
O2 C21 N2 C25 2.38(16) . .
C22 C21 N2 C25 -177.89(10) . .
O2 C21 N2 C24 -177.86(10) . .
C22 C21 N2 C24 1.86(12) . .
C23 C24 N2 C21 5.62(14) . .
C23 C24 N2 C25 -174.62(12) . .
Mn1 O3 C31 N3 -175.45(7) 1_455 .
Mn1 O3 C31 C32 5.56(16) 1_455 1_455
O3 C31 N3 C35 -4.82(16) . .
C32 C31 N3 C35 174.34(10) 1_455 .
O3 C31 N3 C34 -175.81(9) . .
C32 C31 N3 C34 3.35(12) 1_455 .
C33 C34 N3 C31 -14.17(12) 1_545 .
C33 C34 N3 C35 174.60(10) 1_545 .
