#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/69/2016954.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_2016954
loop_
_publ_author_name
'Xiong, Wei'
'Su, Yan'
'Chen, Zilu'
'Liang, Fupei'
_publ_section_title
;
 A three-dimensional homochiral metal--organic framework constructed
 from manganese(II) with
 S-carboxymethyl-N-(p-tosyl)-<small>L</small>-cysteine
 and 4,4'-bipyridine
;
_journal_coeditor_code           FA3174
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m56
_journal_page_last               m58
_journal_paper_doi               10.1107/S0108270108042637
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Mn (C12 H13 N O6 S2) (C10 H8 N2) (H2 O)]'
_chemical_formula_moiety         'C22 H23 Mn N3 O7 S2'
_chemical_formula_sum            'C22 H23 Mn N3 O7 S2'
_chemical_formula_weight         560.49
_chemical_name_systematic
;
poly[aqua(4,4'-bipyridine)[μ₃-S-carboxylatomethyl-N-
(p-tosyl)-L-cysteinato]manganese(II)]
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 96.771(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.382(4)
_cell_length_b                   19.375(14)
_cell_length_c                   11.691(9)
_cell_measurement_reflns_used    2042
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.286
_cell_measurement_theta_min      2.739
_cell_volume                     1210.6(16)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction
'SAINT (Bruker, 1998) and SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2004)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0870
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6227
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  0.9342
_exptl_absorpt_correction_T_min  0.8027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.145
_refine_diff_density_min         -0.506
_refine_ls_abs_structure_details 'Flack (1983), 983 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         3179
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0578
_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)+(0.0957P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1627
_reflns_number_gt                2615
_reflns_number_total             3179
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fa3174.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_cell_volume        1210.6(15)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               2016954
_cod_database_fobs_code          2016954
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn1 1.13529(17) 0.09925(5) 0.63363(7) 0.0241(3) Uani d . 1 . .
N N1 1.1530(10) 0.0976(4) 0.4377(4) 0.0316(13) Uani d . 1 . .
C C1 1.3236(17) 0.0647(6) 0.3871(7) 0.060(3) Uani d . 1 . .
H H1 1.4492 0.0418 0.4338 0.072 Uiso calc R 1 . .
C C2 1.3295(18) 0.0617(7) 0.2701(7) 0.059(3) Uani d . 1 . .
H H2 1.4549 0.0367 0.2405 0.071 Uiso calc R 1 . .
C C3 1.1520(13) 0.0952(5) 0.1966(5) 0.0328(16) Uani d . 1 . .
C C4 0.9731(17) 0.1321(5) 0.2500(6) 0.050(2) Uani d . 1 . .
H H4 0.8479 0.1566 0.2057 0.059 Uiso calc R 1 . .
C C5 0.9838(17) 0.1319(5) 0.3664(6) 0.050(2) Uani d . 1 . .
H H5 0.8646 0.1577 0.3992 0.060 Uiso calc R 1 . .
C C6 1.1487(13) 0.0965(5) 0.0689(5) 0.0305(15) Uani d . 1 . .
C C7 1.3289(16) 0.0647(6) 0.0153(7) 0.051(2) Uani d . 1 . .
H H7 1.4572 0.0408 0.0586 0.061 Uiso calc R 1 . .
C C8 1.3220(16) 0.0678(6) -0.1027(6) 0.048(2) Uani d . 1 . .
H H8 1.4485 0.0456 -0.1362 0.057 Uiso calc R 1 . .
C C9 0.9771(17) 0.1333(6) -0.1195(7) 0.061(3) Uani d . 1 . .
H H9 0.8538 0.1576 -0.1653 0.073 Uiso calc R 1 . .
C C10 0.9717(17) 0.1339(6) -0.0008(7) 0.057(3) Uani d . 1 . .
H H10 0.8504 0.1591 0.0313 0.068 Uiso calc R 1 . .
N N2 1.1485(11) 0.1000(4) -0.1709(4) 0.0325(12) Uani d . 1 . .
O O1 0.8696(9) 0.1854(3) 0.6120(4) 0.0305(12) Uani d . 1 . .
O O2 0.5057(9) 0.1443(3) 0.6531(4) 0.0313(12) Uani d . 1 . .
C C11 0.6370(12) 0.1873(4) 0.6057(5) 0.0231(14) Uani d . 1 . .
C C12 0.4954(16) 0.2423(5) 0.5354(9) 0.048(2) Uani d . 1 . .
H H12A 0.3579 0.2577 0.5757 0.058 Uiso calc R 1 . .
H H12B 0.4243 0.2225 0.4627 0.058 Uiso calc R 1 . .
S S1 0.6801(4) 0.31564(12) 0.5065(2) 0.0497(6) Uani d . 1 . .
C C13 0.4417(15) 0.3645(4) 0.4182(7) 0.042(2) Uani d . 1 . .
H H13A 0.2899 0.3371 0.4072 0.050 Uiso calc R 1 . .
H H13B 0.4051 0.4059 0.4598 0.050 Uiso calc R 1 . .
C C14 0.5110(13) 0.3855(4) 0.3003(6) 0.0291(16) Uani d . 1 . .
H H14 0.3621 0.4054 0.2563 0.035 Uiso calc R 1 . .
C C15 0.7164(13) 0.4409(4) 0.3127(6) 0.0274(15) Uani d . 1 . .
O O3 0.6580(8) 0.4988(3) 0.3487(4) 0.0292(11) Uani d . 1 . .
O O4 0.9226(10) 0.4253(3) 0.2840(6) 0.0573(18) Uani d . 1 . .
N N3 0.5916(12) 0.3272(4) 0.2355(6) 0.0409(17) Uani d . 1 . .
H H3 0.6631 0.2966 0.2872 0.049 Uiso d R 1 . .
S S2 0.3959(4) 0.28487(11) 0.1480(2) 0.0421(5) Uani d . 1 . .
O O5 0.1632(10) 0.2831(3) 0.1948(6) 0.0497(15) Uani d . 1 . .
O O6 0.5193(13) 0.2216(3) 0.1228(6) 0.0559(17) Uani d . 1 . .
C C16 0.3424(15) 0.3313(5) 0.0190(8) 0.048(2) Uani d . 1 . .
C C17 0.492(2) 0.3194(9) -0.0701(11) 0.091(4) Uani d . 1 . .
H H17 0.6282 0.2898 -0.0584 0.109 Uiso calc R 1 . .
C C18 0.434(3) 0.3516(10) -0.1740(11) 0.108(6) Uani d . 1 . .
H H18 0.5347 0.3429 -0.2320 0.130 Uiso calc R 1 . .
C C19 0.241(2) 0.3951(6) -0.1965(9) 0.063(3) Uani d . 1 . .
C C20 0.108(2) 0.4119(7) -0.1056(10) 0.077(4) Uani d . 1 . .
H H20 -0.0155 0.4458 -0.1153 0.093 Uiso calc R 1 . .
C C21 0.157(2) 0.3781(7) 0.0003(9) 0.069(3) Uani d . 1 . .
H H21 0.0601 0.3882 0.0589 0.083 Uiso calc R 1 . .
C C22 0.176(3) 0.4296(8) -0.3132(9) 0.088(4) Uani d . 1 . .
H H22A 0.3267 0.4375 -0.3479 0.132 Uiso calc R 1 . .
H H22B 0.0946 0.4728 -0.3032 0.132 Uiso calc R 1 . .
H H22C 0.0664 0.4002 -0.3622 0.132 Uiso calc R 1 . .
O O7 0.8256(10) 0.0282(3) 0.6048(5) 0.0416(15) Uani d . 1 . .
H H7A 0.6972 0.0435 0.6329 0.062 Uiso d R 1 . .
H H7B 0.8711 -0.0110 0.6343 0.062 Uiso d R 1 . .
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'
S S 0.1246 0.1234 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O7 Mn1 O2 . 1_655 163.6(2) y
O7 Mn1 O1 . . 89.2(2) y
O2 Mn1 O1 1_655 . 106.6(2) y
O7 Mn1 O3 . 2_746 80.0(2) y
O2 Mn1 O3 1_655 2_746 84.2(2) y
O1 Mn1 O3 . 2_746 169.21(19) y
O7 Mn1 N2 . 1_556 95.3(2) y
O2 Mn1 N2 1_655 1_556 88.4(2) y
O1 Mn1 N2 . 1_556 93.0(2) y
O3 Mn1 N2 2_746 1_556 87.5(2) y
O7 Mn1 N1 . . 87.6(2) y
O2 Mn1 N1 1_655 . 88.0(2) y
O1 Mn1 N1 . . 89.9(2) y
O3 Mn1 N1 2_746 . 90.1(2) y
N2 Mn1 N1 1_556 . 175.8(2) y
C1 N1 C5 . . 114.9(6) ?
C1 N1 Mn1 . . 124.6(5) ?
C5 N1 Mn1 . . 120.5(5) ?
N1 C1 C2 . . 124.6(8) ?
N1 C1 H1 . . 117.7 ?
C2 C1 H1 . . 117.7 ?
C3 C2 C1 . . 120.5(8) ?
C3 C2 H2 . . 119.7 ?
C1 C2 H2 . . 119.7 ?
C2 C3 C4 . . 115.3(6) ?
C2 C3 C6 . . 124.1(7) ?
C4 C3 C6 . . 120.6(7) ?
C5 C4 C3 . . 119.6(8) ?
C5 C4 H4 . . 120.2 ?
C3 C4 H4 . . 120.2 ?
N1 C5 C4 . . 124.9(7) ?
N1 C5 H5 . . 117.5 ?
C4 C5 H5 . . 117.5 ?
C7 C6 C10 . . 116.3(6) ?
C7 C6 C3 . . 121.9(7) ?
C10 C6 C3 . . 121.6(7) ?
C6 C7 C8 . . 120.3(8) ?
C6 C7 H7 . . 119.8 ?
C8 C7 H7 . . 119.8 ?
N2 C8 C7 . . 124.3(7) ?
N2 C8 H8 . . 117.9 ?
C7 C8 H8 . . 117.9 ?
N2 C9 C10 . . 123.6(8) ?
N2 C9 H9 . . 118.2 ?
C10 C9 H9 . . 118.2 ?
C6 C10 C9 . . 119.3(7) ?
C6 C10 H10 . . 120.3 ?
C9 C10 H10 . . 120.3 ?
C8 N2 C9 . . 116.0(6) ?
C8 N2 Mn1 . 1_554 122.8(5) ?
C9 N2 Mn1 . 1_554 121.1(5) ?
C11 O1 Mn1 . . 131.7(5) ?
C11 O2 Mn1 . 1_455 140.9(4) ?
O1 C11 O2 . . 124.4(6) ?
O1 C11 C12 . . 119.7(6) ?
O2 C11 C12 . . 115.9(6) ?
C11 C12 S1 . . 114.3(6) ?
C11 C12 H12A . . 108.7 ?
S1 C12 H12A . . 108.7 ?
C11 C12 H12B . . 108.7 ?
S1 C12 H12B . . 108.7 ?
H12A C12 H12B . . 107.6 ?
C12 S1 C13 . . 98.6(4) ?
C14 C13 S1 . . 114.9(5) ?
C14 C13 H13A . . 108.5 ?
S1 C13 H13A . . 108.5 ?
C14 C13 H13B . . 108.5 ?
S1 C13 H13B . . 108.5 ?
H13A C13 H13B . . 107.5 ?
N3 C14 C13 . . 112.6(7) ?
N3 C14 C15 . . 109.7(6) ?
C13 C14 C15 . . 110.6(6) ?
N3 C14 H14 . . 108.0 ?
C13 C14 H14 . . 108.0 ?
C15 C14 H14 . . 108.0 ?
O4 C15 O3 . . 125.6(7) ?
O4 C15 C14 . . 117.5(7) ?
O3 C15 C14 . . 116.9(6) ?
C15 O3 Mn1 . 2_756 131.9(4) ?
C14 N3 S2 . . 121.0(5) ?
C14 N3 H3 . . 106.9 ?
S2 N3 H3 . . 106.7 ?
O5 S2 O6 . . 120.3(4) ?
O5 S2 N3 . . 107.9(4) ?
O6 S2 N3 . . 106.4(4) ?
O5 S2 C16 . . 106.3(4) ?
O6 S2 C16 . . 107.1(4) ?
N3 S2 C16 . . 108.4(4) ?
C21 C16 C17 . . 117.8(10) ?
C21 C16 S2 . . 122.0(7) ?
C17 C16 S2 . . 120.2(8) ?
C18 C17 C16 . . 119.7(12) ?
C18 C17 H17 . . 120.2 ?
C16 C17 H17 . . 120.2 ?
C19 C18 C17 . . 123.2(12) ?
C19 C18 H18 . . 118.4 ?
C17 C18 H18 . . 118.4 ?
C18 C19 C20 . . 117.2(11) ?
C18 C19 C22 . . 122.8(11) ?
C20 C19 C22 . . 119.9(12) ?
C19 C20 C21 . . 120.4(11) ?
C19 C20 H20 . . 119.8 ?
C21 C20 H20 . . 119.8 ?
C16 C21 C20 . . 121.3(10) ?
C16 C21 H21 . . 119.3 ?
C20 C21 H21 . . 119.3 ?
C19 C22 H22A . . 109.5 ?
C19 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C19 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
Mn1 O7 H7A . . 111.4 ?
Mn1 O7 H7B . . 108.9 ?
H7A O7 H7B . . 111.1 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 O7 . 2.157(6) y
Mn1 O2 1_655 2.164(5) y
Mn1 O1 . 2.193(5) y
Mn1 O3 2_746 2.239(5) y
Mn1 N2 1_556 2.278(5) y
Mn1 N1 . 2.304(5) y
N1 C1 . 1.315(10) ?
N1 C5 . 1.337(10) ?
C1 C2 . 1.372(11) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.371(11) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.403(11) ?
C3 C6 . 1.492(8) ?
C4 C5 . 1.356(11) ?
C4 H4 . 0.9300 ?
C5 H5 . 0.9300 ?
C6 C7 . 1.363(10) ?
C6 C10 . 1.384(11) ?
C7 C8 . 1.376(11) ?
C7 H7 . 0.9300 ?
C8 N2 . 1.313(10) ?
C8 H8 . 0.9300 ?
C9 N2 . 1.326(10) ?
C9 C10 . 1.392(11) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
N2 Mn1 1_554 2.278(5) ?
O1 C11 . 1.246(8) ?
O2 C11 . 1.262(8) ?
O2 Mn1 1_455 2.164(5) ?
C11 C12 . 1.498(10) ?
C12 S1 . 1.788(9) ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
S1 C13 . 1.815(8) ?
C13 C14 . 1.525(11) ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 N3 . 1.454(10) ?
C14 C15 . 1.536(10) ?
C14 H14 . 0.9800 ?
C15 O4 . 1.234(9) ?
C15 O3 . 1.251(9) ?
O3 Mn1 2_756 2.239(5) ?
N3 S2 . 1.604(7) ?
N3 H3 . 0.9000 ?
S2 O5 . 1.425(6) ?
S2 O6 . 1.441(6) ?
S2 C16 . 1.750(10) ?
C16 C21 . 1.348(14) ?
C16 C17 . 1.407(13) ?
C17 C18 . 1.369(19) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.342(18) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.389(16) ?
C19 C22 . 1.522(16) ?
C20 C21 . 1.398(16) ?
C20 H20 . 0.9300 ?
C21 H21 . 0.9300 ?
C22 H22A . 0.9600 ?
C22 H22B . 0.9600 ?
C22 H22C . 0.9600 ?
O7 H7A . 0.8530 ?
O7 H7B . 0.8584 ?
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
C14 H14 O4 1_455 0.98 2.46 3.243(9) 137.2 y
C4 H4 O6 . 0.93 2.29 3.213(11) 171.2 y
C10 H10 O6 . 0.93 2.50 3.426(11) 177.1 y
N3 H3 S1 . 0.90 2.58 3.156(8) 122.4 y
O7 H7A O2 . 0.85 2.23 2.928(8) 138.6 y
O7 H7B O4 2_746 0.86 1.85 2.662(9) 157.5 y
O7 H7A O3 2_646 0.85 2.13 2.780(7) 132.4 y
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
O7 Mn1 N1 C1 . . . . -104.9(9) ?
O2 Mn1 N1 C1 1_655 . . . 59.3(9) ?
O1 Mn1 N1 C1 . . . . 165.8(9) ?
O3 Mn1 N1 C1 2_746 . . . -25.0(9) ?
O7 Mn1 N1 C5 . . . . 75.6(8) ?
O2 Mn1 N1 C5 1_655 . . . -120.2(8) ?
O1 Mn1 N1 C5 . . . . -13.7(8) ?
O3 Mn1 N1 C5 2_746 . . . 155.5(8) ?
C5 N1 C1 C2 . . . . -2.8(17) ?
Mn1 N1 C1 C2 . . . . 177.7(9) ?
N1 C1 C2 C3 . . . . 1.0(19) ?
C1 C2 C3 C4 . . . . 0.8(16) ?
C1 C2 C3 C6 . . . . 178.1(10) ?
C2 C3 C4 C5 . . . . -0.7(15) ?
C6 C3 C4 C5 . . . . -178.1(9) ?
C1 N1 C5 C4 . . . . 2.9(16) ?
Mn1 N1 C5 C4 . . . . -177.5(8) ?
C3 C4 C5 N1 . . . . -1.2(17) ?
C2 C3 C6 C7 . . . . -1.3(14) ?
C4 C3 C6 C7 . . . . 175.8(11) ?
C2 C3 C6 C10 . . . . -176.9(11) ?
C4 C3 C6 C10 . . . . 0.3(13) ?
C10 C6 C7 C8 . . . . -3.2(15) ?
C3 C6 C7 C8 . . . . -179.0(9) ?
C6 C7 C8 N2 . . . . -0.2(16) ?
C7 C6 C10 C9 . . . . 4.1(15) ?
C3 C6 C10 C9 . . . . 179.9(9) ?
N2 C9 C10 C6 . . . . -1.9(18) ?
C7 C8 N2 C9 . . . . 2.5(15) ?
C7 C8 N2 Mn1 . . . 1_554 -177.0(8) ?
C10 C9 N2 C8 . . . . -1.5(16) ?
C10 C9 N2 Mn1 . . . 1_554 178.0(9) ?
O7 Mn1 O1 C11 . . . . 10.2(6) ?
O2 Mn1 O1 C11 1_655 . . . -174.4(6) ?
O3 Mn1 O1 C11 2_746 . . . 7.7(14) ?
N2 Mn1 O1 C11 1_556 . . . -85.1(6) ?
N1 Mn1 O1 C11 . . . . 97.8(6) ?
Mn1 O1 C11 O2 . . . . 29.0(10) ?
Mn1 O1 C11 C12 . . . . -149.3(6) ?
Mn1 O2 C11 O1 1_455 . . . -152.9(6) ?
Mn1 O2 C11 C12 1_455 . . . 25.6(11) ?
O1 C11 C12 S1 . . . . -19.5(10) ?
O2 C11 C12 S1 . . . . 162.0(6) ?
C11 C12 S1 C13 . . . . 177.9(7) ?
C12 S1 C13 C14 . . . . -125.4(7) ?
S1 C13 C14 N3 . . . . 53.0(8) ?
S1 C13 C14 C15 . . . . -70.1(8) ?
N3 C14 C15 O4 . . . . -10.5(9) ?
C13 C14 C15 O4 . . . . 114.2(8) ?
N3 C14 C15 O3 . . . . 168.0(6) ?
C13 C14 C15 O3 . . . . -67.3(8) ?
O4 C15 O3 Mn1 . . . 2_756 5.2(11) ?
C14 C15 O3 Mn1 . . . 2_756 -173.1(4) ?
C13 C14 N3 S2 . . . . 92.2(8) ?
C15 C14 N3 S2 . . . . -144.3(6) ?
C14 N3 S2 O5 . . . . -34.7(8) ?
C14 N3 S2 O6 . . . . -165.1(6) ?
C14 N3 S2 C16 . . . . 80.0(7) ?
O5 S2 C16 C21 . . . . 25.1(10) ?
O6 S2 C16 C21 . . . . 154.9(9) ?
N3 S2 C16 C21 . . . . -90.7(10) ?
O5 S2 C16 C17 . . . . -153.6(10) ?
O6 S2 C16 C17 . . . . -23.8(10) ?
N3 S2 C16 C17 . . . . 90.6(10) ?
C21 C16 C17 C18 . . . . -4(2) ?
S2 C16 C17 C18 . . . . 174.4(13) ?
C16 C17 C18 C19 . . . . 0(3) ?
C17 C18 C19 C20 . . . . 6(2) ?
C17 C18 C19 C22 . . . . -178.8(15) ?
C18 C19 C20 C21 . . . . -7(2) ?
C22 C19 C20 C21 . . . . 176.9(11) ?
C17 C16 C21 C20 . . . . 2.5(18) ?
S2 C16 C21 C20 . . . . -176.3(10) ?
C19 C20 C21 C16 . . . . 3(2) ?
