#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/17/2221735.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_2221735
loop_
_publ_author_name
'Hu, Min'
'Ma, Song-Tao'
'Guo, Liang-Qi'
'Fang, Shao-Ming'
_publ_section_title
;
 Poly[[diaquabis(μ₂-4,4'-bipyridine)manganese(II)]
 bis[2-(2-carboxyphenyldisulfanyl)benzoate]]
;
_journal_coeditor_code           IM2106
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m538
_journal_page_last               m539
_journal_paper_doi               10.1107/S1600536809013646
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Mn (C10 H8 N2)2 (H2 O)2] (C14 H9 O4 S2)2'
_chemical_formula_moiety         'C20 H20 Mn N4 O2 2+, 2(C14 H9 O4 S2 -)'
_chemical_formula_sum            'C48 H38 Mn N4 O10 S4'
_chemical_formula_weight         1014.00
_chemical_name_systematic
;
Poly[[diaquabis(μ₂-4,4'-bipyridine)manganese(II)]
bis[2-(2-carboxyphenyldisulfanyl)benzoate]]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                94.334(6)
_cell_angle_beta                 102.339(7)
_cell_angle_gamma                96.217(7)
_cell_formula_units_Z            1
_cell_length_a                   8.260(5)
_cell_length_b                   11.771(7)
_cell_length_c                   11.917(7)
_cell_measurement_reflns_used    3063
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.32
_cell_measurement_theta_min      2.55
_cell_volume                     1119.4(12)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8248
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_T_max  0.9524
_exptl_absorpt_correction_T_min  0.8067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             523
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         3921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0321
_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)+(0.0338P)²+0.4902P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0805
_reflns_number_gt                3242
_reflns_number_total             3921
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            im2106.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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        1119.0(10)
_cod_database_code               2221735
_cod_database_fobs_code          2221735
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.0000 0.0000 0.5000 0.02618(12) Uani d S 1 . .
C C1 0.1323(3) 0.0099(2) 0.26331(18) 0.0413(5) Uani d . 1 . .
H H1 0.2313 0.0235 0.3195 0.050 Uiso calc R 1 . .
C C2 0.1417(3) 0.0171(2) 0.14994(18) 0.0426(6) Uani d . 1 . .
H H2 0.2450 0.0358 0.1321 0.051 Uiso calc R 1 . .
C C3 -0.0016(2) -0.00339(17) 0.06212(16) 0.0288(4) Uani d . 1 . .
C C4 -0.1492(3) -0.03266(19) 0.09752(17) 0.0367(5) Uani d . 1 . .
H H4 -0.2496 -0.0490 0.0428 0.044 Uiso calc R 1 . .
C C5 -0.1486(3) -0.03779(19) 0.21322(17) 0.0365(5) Uani d . 1 . .
H H5 -0.2499 -0.0580 0.2333 0.044 Uiso calc R 1 . .
C C6 -0.0798(3) 0.24339(19) 0.4099(2) 0.0470(6) Uani d . 1 . .
H H6 -0.1457 0.1943 0.3484 0.056 Uiso calc R 1 . .
C C7 -0.0917(3) 0.35907(19) 0.4094(2) 0.0499(6) Uani d . 1 . .
H H7 -0.1659 0.3853 0.3497 0.060 Uiso calc R 1 . .
C C8 0.0067(3) 0.43706(17) 0.49789(18) 0.0329(5) Uani d . 1 . .
C C9 0.1167(3) 0.38947(19) 0.58152(19) 0.0420(5) Uani d . 1 . .
H H9 0.1880 0.4370 0.6419 0.050 Uiso calc R 1 . .
C C10 0.1207(3) 0.27247(19) 0.57538(19) 0.0418(5) Uani d . 1 . .
H H10 0.1977 0.2441 0.6318 0.050 Uiso calc R 1 . .
C C11 0.4897(3) 0.19836(19) 0.37959(18) 0.0366(5) Uani d . 1 . .
C C12 0.4734(3) 0.29917(18) 0.30933(17) 0.0344(5) Uani d . 1 . .
C C13 0.4283(3) 0.3990(2) 0.3568(2) 0.0488(6) Uani d . 1 . .
H H13 0.3984 0.3993 0.4278 0.059 Uiso calc R 1 . .
C C14 0.4264(4) 0.4974(2) 0.3015(2) 0.0626(8) Uani d . 1 . .
H H14 0.3949 0.5633 0.3344 0.075 Uiso calc R 1 . .
C C15 0.4719(4) 0.4971(2) 0.1964(2) 0.0560(7) Uani d . 1 . .
H H15 0.4741 0.5639 0.1595 0.067 Uiso calc R 1 . .
C C16 0.5139(3) 0.3989(2) 0.14617(19) 0.0429(6) Uani d . 1 . .
H H16 0.5428 0.3998 0.0749 0.051 Uiso calc R 1 . .
C C17 0.5139(2) 0.29761(18) 0.20047(17) 0.0330(5) Uani d . 1 . .
C C18 0.6650(3) 0.2313(2) -0.25469(19) 0.0427(6) Uani d . 1 . .
C C19 0.7963(3) 0.26720(19) -0.14760(19) 0.0400(5) Uani d . 1 . .
C C20 0.9572(3) 0.3118(2) -0.1525(2) 0.0571(7) Uani d . 1 . .
H H20 0.9828 0.3190 -0.2241 0.069 Uiso calc R 1 . .
C C21 1.0794(3) 0.3457(3) -0.0539(3) 0.0704(9) Uani d . 1 . .
H H21 1.1863 0.3754 -0.0590 0.084 Uiso calc R 1 . .
C C22 1.0418(3) 0.3351(3) 0.0525(2) 0.0638(8) Uani d . 1 . .
H H22 1.1237 0.3575 0.1195 0.077 Uiso calc R 1 . .
C C23 0.8834(3) 0.2913(2) 0.0595(2) 0.0488(6) Uani d . 1 . .
H H23 0.8592 0.2850 0.1317 0.059 Uiso calc R 1 . .
C C24 0.7592(3) 0.25648(18) -0.03888(18) 0.0369(5) Uani d . 1 . .
N N1 0.0201(2) 0.19659(14) 0.49270(14) 0.0338(4) Uani d . 1 . .
N N2 -0.0105(2) -0.01530(14) 0.29787(14) 0.0309(4) Uani d . 1 . .
O O1 0.26802(17) 0.02247(12) 0.53842(12) 0.0354(3) Uani d . 1 . .
H H11 0.3286 0.0809 0.5256 0.042 Uiso d R 1 . .
H H12 0.3335 -0.0201 0.5745 0.042 Uiso d R 1 . .
O O2 0.4542(2) 0.20761(14) 0.47789(13) 0.0493(4) Uani d . 1 . .
O O3 0.5396(2) 0.11191(14) 0.33731(13) 0.0466(4) Uani d . 1 . .
O O4 0.5199(2) 0.20487(17) -0.25451(14) 0.0602(5) Uani d . 1 . .
O O5 0.7208(2) 0.23484(17) -0.35055(14) 0.0606(5) Uani d . 1 . .
H H51 0.6376 0.2168 -0.4033 0.073 Uiso d R 1 . .
S S1 0.55261(7) 0.19603(5) -0.03290(5) 0.04397(16) Uani d . 1 . .
S S2 0.56728(7) 0.16800(5) 0.13681(5) 0.03939(15) Uani d . 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
O1 Mn1 O1 . 2_556 180.0 ?
O1 Mn1 N1 . 2_556 93.78(6) ?
O1 Mn1 N1 2_556 2_556 86.22(6) ?
O1 Mn1 N1 . . 86.22(6) ?
O1 Mn1 N1 2_556 . 93.78(6) ?
N1 Mn1 N1 2_556 . 180.0 ?
O1 Mn1 N2 . . 91.06(5) ?
O1 Mn1 N2 2_556 . 88.94(5) ?
N1 Mn1 N2 2_556 . 93.20(6) ?
N1 Mn1 N2 . . 86.80(6) ?
O1 Mn1 N2 . 2_556 88.94(5) ?
O1 Mn1 N2 2_556 2_556 91.06(5) ?
N1 Mn1 N2 2_556 2_556 86.80(6) ?
N1 Mn1 N2 . 2_556 93.20(6) ?
N2 Mn1 N2 . 2_556 180.0 ?
N2 C1 C2 . . 124.3(2) ?
N2 C1 H1 . . 117.9 ?
C2 C1 H1 . . 117.9 ?
C1 C2 C3 . . 120.5(2) ?
C1 C2 H2 . . 119.7 ?
C3 C2 H2 . . 119.7 ?
C2 C3 C4 . . 115.27(18) ?
C2 C3 C3 . 2 122.7(2) ?
C4 C3 C3 . 2 122.0(2) ?
C5 C4 C3 . . 120.80(19) ?
C5 C4 H4 . . 119.6 ?
C3 C4 H4 . . 119.6 ?
N2 C5 C4 . . 123.71(19) ?
N2 C5 H5 . . 118.1 ?
C4 C5 H5 . . 118.1 ?
N1 C6 C7 . . 124.6(2) ?
N1 C6 H6 . . 117.7 ?
C7 C6 H6 . . 117.7 ?
C6 C7 C8 . . 120.3(2) ?
C6 C7 H7 . . 119.8 ?
C8 C7 H7 . . 119.8 ?
C7 C8 C9 . . 115.4(2) ?
C7 C8 C8 . 2_566 121.8(2) ?
C9 C8 C8 . 2_566 122.8(2) ?
C10 C9 C8 . . 120.5(2) ?
C10 C9 H9 . . 119.8 ?
C8 C9 H9 . . 119.8 ?
N1 C10 C9 . . 124.1(2) ?
N1 C10 H10 . . 118.0 ?
C9 C10 H10 . . 118.0 ?
O3 C11 O2 . . 124.6(2) ?
O3 C11 C12 . . 117.53(19) ?
O2 C11 C12 . . 117.8(2) ?
C13 C12 C17 . . 119.2(2) ?
C13 C12 C11 . . 118.9(2) ?
C17 C12 C11 . . 121.76(19) ?
C14 C13 C12 . . 121.6(2) ?
C14 C13 H13 . . 119.2 ?
C12 C13 H13 . . 119.2 ?
C13 C14 C15 . . 119.2(2) ?
C13 C14 H14 . . 120.4 ?
C15 C14 H14 . . 120.4 ?
C16 C15 C14 . . 120.5(2) ?
C16 C15 H15 . . 119.8 ?
C14 C15 H15 . . 119.8 ?
C15 C16 C17 . . 121.0(2) ?
C15 C16 H16 . . 119.5 ?
C17 C16 H16 . . 119.5 ?
C16 C17 C12 . . 118.4(2) ?
C16 C17 S2 . . 122.06(17) ?
C12 C17 S2 . . 119.51(16) ?
O4 C18 O5 . . 122.9(2) ?
O4 C18 C19 . . 123.2(2) ?
O5 C18 C19 . . 113.9(2) ?
C20 C19 C24 . . 118.7(2) ?
C20 C19 C18 . . 121.1(2) ?
C24 C19 C18 . . 120.2(2) ?
C21 C20 C19 . . 121.6(2) ?
C21 C20 H20 . . 119.2 ?
C19 C20 H20 . . 119.2 ?
C20 C21 C22 . . 119.3(3) ?
C20 C21 H21 . . 120.3 ?
C22 C21 H21 . . 120.3 ?
C23 C22 C21 . . 120.1(3) ?
C23 C22 H22 . . 119.9 ?
C21 C22 H22 . . 119.9 ?
C22 C23 C24 . . 121.2(2) ?
C22 C23 H23 . . 119.4 ?
C24 C23 H23 . . 119.4 ?
C23 C24 C19 . . 119.0(2) ?
C23 C24 S1 . . 122.39(17) ?
C19 C24 S1 . . 118.59(17) ?
C6 N1 C10 . . 114.97(18) ?
C6 N1 Mn1 . . 121.51(14) ?
C10 N1 Mn1 . . 123.27(14) ?
C5 N2 C1 . . 115.39(17) ?
C5 N2 Mn1 . . 126.19(13) ?
C1 N2 Mn1 . . 118.17(13) ?
Mn1 O1 H11 . . 124.9 ?
Mn1 O1 H12 . . 127.9 ?
H11 O1 H12 . . 106.9 ?
C18 O5 H51 . . 105.1 ?
C24 S1 S2 . . 105.21(8) ?
C17 S2 S1 . . 104.13(8) ?
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 O1 . 2.1453(18) ?
Mn1 O1 2_556 2.1453(18) ?
Mn1 N1 2_556 2.312(2) ?
Mn1 N1 . 2.312(2) ?
Mn1 N2 . 2.384(2) ?
Mn1 N2 2_556 2.384(2) ?
C1 N2 . 1.341(3) ?
C1 C2 . 1.378(3) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.388(3) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.391(3) ?
C3 C3 2 1.495(4) ?
C4 C5 . 1.384(3) ?
C4 H4 . 0.9300 ?
C5 N2 . 1.338(3) ?
C5 H5 . 0.9300 ?
C6 N1 . 1.338(3) ?
C6 C7 . 1.376(3) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.393(3) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.393(3) ?
C8 C8 2_566 1.495(4) ?
C9 C10 . 1.378(3) ?
C9 H9 . 0.9300 ?
C10 N1 . 1.347(3) ?
C10 H10 . 0.9300 ?
C11 O3 . 1.249(3) ?
C11 O2 . 1.267(3) ?
C11 C12 . 1.505(3) ?
C12 C13 . 1.387(3) ?
C12 C17 . 1.407(3) ?
C13 C14 . 1.376(3) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.381(4) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.374(3) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.399(3) ?
C16 H16 . 0.9300 ?
C17 S2 . 1.792(2) ?
C18 O4 . 1.206(3) ?
C18 O5 . 1.322(3) ?
C18 C19 . 1.487(3) ?
C19 C20 . 1.390(3) ?
C19 C24 . 1.405(3) ?
C20 C21 . 1.376(4) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.380(4) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.376(4) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.385(3) ?
C23 H23 . 0.9300 ?
C24 S1 . 1.794(2) ?
O1 H11 . 0.8488 ?
O1 H12 . 0.8488 ?
O5 H51 . 0.8220 ?
S1 S2 . 2.0539(14) ?
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
O1 H11 O2 . 0.85 1.92 2.761(3) 173
O1 H12 O3 2_656 0.85 1.82 2.667(3) 174
O5 H51 O2 1_554 0.82 1.83 2.637(3) 169
C4 H4 S1 2_555 0.93 2.86 3.562(3) 133
C23 H23 S2 . 0.93 2.66 3.191(3) 117
C22 H22 Cg1 1_655 0.93 2.94 3.79(2) 153
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
N2 C1 C2 C3 . . . . -0.7(4) ?
C1 C2 C3 C4 . . . . -1.1(3) ?
C1 C2 C3 C3 . . . 2 179.9(2) ?
C2 C3 C4 C5 . . . . 1.3(3) ?
C3 C3 C4 C5 2 . . . -179.7(2) ?
C3 C4 C5 N2 . . . . 0.3(3) ?
N1 C6 C7 C8 . . . . 1.4(4) ?
C6 C7 C8 C9 . . . . 1.6(4) ?
C6 C7 C8 C8 . . . 2_566 -178.1(3) ?
C7 C8 C9 C10 . . . . -1.6(3) ?
C8 C8 C9 C10 2_566 . . . 178.1(2) ?
C8 C9 C10 N1 . . . . -1.5(4) ?
O3 C11 C12 C13 . . . . -176.1(2) ?
O2 C11 C12 C13 . . . . 3.0(3) ?
O3 C11 C12 C17 . . . . -0.6(3) ?
O2 C11 C12 C17 . . . . 178.5(2) ?
C17 C12 C13 C14 . . . . -1.8(4) ?
C11 C12 C13 C14 . . . . 173.8(2) ?
C12 C13 C14 C15 . . . . -0.5(4) ?
C13 C14 C15 C16 . . . . 1.8(4) ?
C14 C15 C16 C17 . . . . -0.9(4) ?
C15 C16 C17 C12 . . . . -1.4(3) ?
C15 C16 C17 S2 . . . . 179.74(19) ?
C13 C12 C17 C16 . . . . 2.7(3) ?
C11 C12 C17 C16 . . . . -172.80(19) ?
C13 C12 C17 S2 . . . . -178.41(17) ?
C11 C12 C17 S2 . . . . 6.1(3) ?
O4 C18 C19 C20 . . . . -171.1(2) ?
O5 C18 C19 C20 . . . . 6.7(3) ?
O4 C18 C19 C24 . . . . 8.8(4) ?
O5 C18 C19 C24 . . . . -173.4(2) ?
C24 C19 C20 C21 . . . . -0.2(4) ?
C18 C19 C20 C21 . . . . 179.8(3) ?
C19 C20 C21 C22 . . . . 0.1(5) ?
C20 C21 C22 C23 . . . . -0.2(5) ?
C21 C22 C23 C24 . . . . 0.4(4) ?
C22 C23 C24 C19 . . . . -0.5(4) ?
C22 C23 C24 S1 . . . . 178.6(2) ?
C20 C19 C24 C23 . . . . 0.4(3) ?
C18 C19 C24 C23 . . . . -179.5(2) ?
C20 C19 C24 S1 . . . . -178.70(18) ?
C18 C19 C24 S1 . . . . 1.4(3) ?
C7 C6 N1 C10 . . . . -4.3(4) ?
C7 C6 N1 Mn1 . . . . 170.2(2) ?
C9 C10 N1 C6 . . . . 4.3(3) ?
C9 C10 N1 Mn1 . . . . -170.04(18) ?
O1 Mn1 N1 C6 . . . . 137.19(18) ?
O1 Mn1 N1 C6 2_556 . . . -42.81(18) ?
N1 Mn1 N1 C6 2_556 . . . -12E1(10) ?
N2 Mn1 N1 C6 . . . . 45.92(18) ?
N2 Mn1 N1 C6 2_556 . . . -134.08(18) ?
O1 Mn1 N1 C10 . . . . -48.84(17) ?
O1 Mn1 N1 C10 2_556 . . . 131.16(17) ?
N1 Mn1 N1 C10 2_556 . . . 5E1(10) ?
N2 Mn1 N1 C10 . . . . -140.12(18) ?
N2 Mn1 N1 C10 2_556 . . . 39.88(18) ?
C4 C5 N2 C1 . . . . -2.0(3) ?
C4 C5 N2 Mn1 . . . . 172.24(16) ?
C2 C1 N2 C5 . . . . 2.2(3) ?
C2 C1 N2 Mn1 . . . . -172.51(19) ?
O1 Mn1 N2 C5 . . . . 176.09(17) ?
O1 Mn1 N2 C5 2_556 . . . -3.91(17) ?
N1 Mn1 N2 C5 2_556 . . . 82.25(17) ?
N1 Mn1 N2 C5 . . . . -97.75(17) ?
N2 Mn1 N2 C5 2_556 . . . -14E1(10) ?
O1 Mn1 N2 C1 . . . . -9.86(16) ?
O1 Mn1 N2 C1 2_556 . . . 170.14(16) ?
N1 Mn1 N2 C1 2_556 . . . -103.70(16) ?
N1 Mn1 N2 C1 . . . . 76.30(16) ?
N2 Mn1 N2 C1 2_556 . . . 3E1(10) ?
C23 C24 S1 S2 . . . . -9.7(2) ?
C19 C24 S1 S2 . . . . 169.35(16) ?
C16 C17 S2 S1 . . . . -15.88(19) ?
C12 C17 S2 S1 . . . . 165.29(15) ?
C24 S1 S2 C17 . . . . 91.50(11) ?
