#------------------------------------------------------------------------------
#$Date: 2016-12-06 02:26:43 +0200 (Tue, 06 Dec 2016) $
#$Revision: 188955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/06/2020647.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_2020647
loop_
_publ_author_name
'Lu, Xin-Hua'
'Zhong, Kai-Long'
_publ_section_title
;
 A new three-dimensional manganese(II) coordination polymer based on the
 1,3,5-tris[(1H-imidazol-1-yl)methyl]benzene ligand
;
_journal_coeditor_code           WQ3123
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              895
_journal_page_last               900
_journal_paper_doi               10.1107/S2053229616015965
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Mn (S O4) (C18 H18 N6) (C2 H6 O2)]'
_chemical_formula_moiety         'C20 H24 Mn N6 O6 S'
_chemical_formula_sum            'C20 H24 Mn N6 O6 S'
_chemical_formula_weight         531.45
_chemical_name_systematic
Poly[(ethane-1,2-diol-κO)(μ-sulfato-κ²O:O'){μ₃-1,3,5-tris[(1H-imidazol-1-yl)methyl]benzene-κ³N:N':N''}manganese(II)]
_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-2014/7
_cell_angle_alpha                97.0050(10)
_cell_angle_beta                 97.8850(10)
_cell_angle_gamma                90.9290(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8547(6)
_cell_length_b                   9.9689(7)
_cell_length_c                   12.9721(10)
_cell_measurement_reflns_used    3024
_cell_measurement_temperature    223.15
_cell_measurement_theta_max      28.11
_cell_measurement_theta_min      2.32
_cell_volume                     1125.14(14)
_computing_cell_refinement
;
CrystalClear  (Rigaku, 2007)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2007)
;
_computing_data_reduction
;
CrystalClear  (Rigaku, 2007)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      223.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8239
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.319
_diffrn_reflns_theta_min         1.597
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(REQAB; Jacobson, 1998)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_description       Block
_exptl_crystal_F_000             550
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.354
_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     340
_refine_ls_number_reflns         5541
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0449P)²+0.3728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                4514
_reflns_number_total             5541
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wq3123sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2020647.cif.'
_cod_database_code               2020647
_cod_database_fobs_code          2020647
_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   0.800
_shelx_estimated_absorpt_t_max   0.898
loop_
_space_group_symop_operation_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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn1 0.0000 1.0000 1.0000 0.02196(10) Uani d 1 . .
Mn Mn2 0.0000 1.0000 0.5000 0.02554(11) Uani d 1 . .
S S1 -0.06771(5) 1.10138(5) 0.74667(3) 0.02478(11) Uani d 1 . .
O O1 0.01176(18) 1.04605(15) 0.83903(11) 0.0377(4) Uani d 1 . .
O O2 0.03052(16) 1.08503(14) 0.66267(10) 0.0321(3) Uani d 1 . .
O O3 -0.21174(18) 1.02169(17) 0.70940(12) 0.0429(4) Uani d 1 . .
O O4 -0.09813(18) 1.24321(15) 0.77319(12) 0.0382(4) Uani d 1 . .
O O5 0.24625(18) 1.05849(17) 0.49149(12) 0.0437(4) Uani d 1 . .
H H5A 0.2595 1.0321 0.4311 0.066 Uiso calc 1 . .
O O6 0.4896(15) 1.1931(12) 0.4058(6) 0.113(5) Uani d 0.468(3) A 1
H H6B 0.4928 1.1123 0.3848 0.169 Uiso calc 0.468(3) A 1
O O6' 0.5072(16) 1.0929(15) 0.6390(11) 0.077(4) Uani d 0.157(3) A 2
H H6' 0.4464 1.0284 0.6322 0.115 Uiso calc 0.157(3) A 2
O O6" 0.5223(12) 1.1536(12) 0.4203(6) 0.056(2) Uani d 0.375(3) A 3
H H6"A 0.5043 1.0718 0.4113 0.084 Uiso calc 0.375(3) A 3
N N1 0.09987(19) 1.20592(16) 1.07083(13) 0.0291(4) Uani d 1 . .
N N2 0.21868(18) 1.38017(16) 1.17216(13) 0.0270(3) Uani d 1 . .
N N3 0.23886(19) 0.91907(17) 1.00046(14) 0.0302(4) Uani d 1 . .
N N4 0.46679(19) 0.85378(17) 1.06180(14) 0.0310(4) Uani d 1 . .
N N5 0.0784(2) 0.80422(17) 0.54590(14) 0.0334(4) Uani d 1 . .
N N6 0.12064(19) 0.63507(17) 0.63905(14) 0.0302(4) Uani d 1 . .
C C1 0.4517(2) 1.52098(19) 1.24236(15) 0.0261(4) Uani d 1 . .
C C2 0.4543(2) 1.6423(2) 1.19962(17) 0.0315(4) Uani d 1 . .
H H2A 0.3639 1.6867 1.1842 0.038 Uiso calc 1 . .
C C3 0.5909(2) 1.6977(2) 1.17973(17) 0.0312(4) Uani d 1 . .
C C4 0.7252(2) 1.63167(19) 1.20523(16) 0.0285(4) Uani d 1 . .
H H4A 0.8172 1.6688 1.1931 0.034 Uiso calc 1 . .
C C5 0.7244(2) 1.51111(19) 1.24858(15) 0.0260(4) Uani d 1 . .
C C6 0.5874(2) 1.45535(19) 1.26609(15) 0.0272(4) Uani d 1 . .
H H6A 0.5859 1.3737 1.2938 0.033 Uiso calc 1 . .
C C7 0.3027(2) 1.4623(2) 1.26397(16) 0.0300(4) Uani d 1 . .
H H7A 0.3231 1.4069 1.3205 0.036 Uiso calc 1 . .
H H7B 0.2396 1.5355 1.2871 0.036 Uiso calc 1 . .
C C8 0.5990(2) 0.8327(2) 1.1378(2) 0.0432(6) Uani d 1 . .
H H8A 0.6067 0.9047 1.1959 0.052 Uiso calc 1 . .
H H8B 0.6905 0.8377 1.1048 0.052 Uiso calc 1 . .
C C9 0.1243(2) 0.5544(2) 0.72605(18) 0.0335(5) Uani d 1 . .
H H9A 0.0443 0.4844 0.7087 0.040 Uiso calc 1 . .
H H9B 0.1030 0.6120 0.7879 0.040 Uiso calc 1 . .
C C10 0.1553(3) 1.4263(2) 1.08107(18) 0.0385(5) Uani d 1 . .
H H10A 0.1606 1.5145 1.0649 0.046 Uiso calc 1 . .
C C11 0.0835(2) 1.3183(2) 1.01938(17) 0.0359(5) Uani d 1 . .
H H11A 0.0311 1.3199 0.9523 0.043 Uiso calc 1 . .
C C12 0.1819(2) 1.24667(19) 1.16208(16) 0.0274(4) Uani d 1 . .
H H12A 0.2109 1.1907 1.2132 0.033 Uiso calc 1 . .
C C13 0.4396(3) 0.8017(3) 0.9588(2) 0.0465(6) Uani d 1 . .
H H13A 0.5040 0.7484 0.9214 0.056 Uiso calc 1 . .
C C14 0.3003(3) 0.8430(2) 0.92168(19) 0.0439(5) Uani d 1 . .
H H14A 0.2528 0.8229 0.8528 0.053 Uiso calc 1 . .
C C15 0.3435(2) 0.9231(2) 1.08285(16) 0.0304(4) Uani d 1 . .
H H15A 0.3335 0.9687 1.1484 0.036 Uiso calc 1 . .
C C16 0.1536(3) 0.5920(2) 0.54021(18) 0.0381(5) Uani d 1 . .
H H16A 0.1876 0.5075 0.5166 0.046 Uiso calc 1 . .
C C17 0.1268(3) 0.6968(2) 0.48396(17) 0.0370(5) Uani d 1 . .
H H17A 0.1392 0.6961 0.4139 0.044 Uiso calc 1 . .
C C18 0.0770(2) 0.7629(2) 0.63876(17) 0.0332(4) Uani d 1 . .
H H18A 0.0492 0.8161 0.6967 0.040 Uiso calc 1 . .
C C19 0.3079(3) 1.1928(3) 0.5203(3) 0.0624(8) Uani d 1 . .
H H19A 0.2910 1.2228 0.5917 0.075 Uiso calc 1 A 1
H H19B 0.2522 1.2514 0.4752 0.075 Uiso calc 1 A 1
C C20 0.4726(6) 1.2096(5) 0.5138(4) 0.0694(12) Uani d 0.468(3) A 1
H H20A 0.5103 1.2987 0.5466 0.083 Uiso calc 0.468(3) A 1
H H20B 0.5296 1.1423 0.5495 0.083 Uiso calc 0.468(3) A 1
C C20' 0.471(3) 1.170(2) 0.5558(15) 0.052(5) Uani d 0.157(3) A 2
H H20C 0.5143 1.1269 0.4960 0.063 Uiso calc 0.157(3) A 2
H H20D 0.5223 1.2580 0.5760 0.063 Uiso calc 0.157(3) A 2
C C20" 0.4726(6) 1.2096(5) 0.5138(4) 0.0694(12) Uani d 0.375(3) A 3
H H20E 0.4989 1.3055 0.5246 0.083 Uiso calc 0.375(3) A 3
H H20F 0.5291 1.1696 0.5713 0.083 Uiso calc 0.375(3) A 3
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_577 180.0 y
O1 Mn1 N1 . 2_577 87.90(6) ?
O1 Mn1 N1 2_577 2_577 92.10(6) ?
O1 Mn1 N1 . . 92.10(6) y
O1 Mn1 N1 2_577 . 87.90(6) y
N1 Mn1 N1 2_577 . 180.0 ?
O1 Mn1 N3 . . 87.45(6) y
O1 Mn1 N3 2_577 . 92.55(6) y
N1 Mn1 N3 2_577 . 89.81(6) ?
N1 Mn1 N3 . . 90.19(6) ?
O1 Mn1 N3 . 2_577 92.55(6) ?
O1 Mn1 N3 2_577 2_577 87.45(6) ?
N1 Mn1 N3 2_577 2_577 90.19(6) ?
N1 Mn1 N3 . 2_577 89.81(6) ?
N3 Mn1 N3 . 2_577 180.0 ?
O2 Mn2 O2 . 2_576 180.0 ?
O2 Mn2 N5 . 2_576 90.08(6) ?
O2 Mn2 N5 2_576 2_576 89.92(6) ?
O2 Mn2 N5 . . 89.92(6) y
O2 Mn2 N5 2_576 . 90.08(6) y
N5 Mn2 N5 2_576 . 180.0 y
O2 Mn2 O5 . 2_576 90.61(5) ?
O2 Mn2 O5 2_576 2_576 89.39(5) ?
N5 Mn2 O5 2_576 2_576 88.43(7) ?
N5 Mn2 O5 . 2_576 91.57(7) y
O2 Mn2 O5 . . 89.39(5) ?
O2 Mn2 O5 2_576 . 90.61(5) ?
N5 Mn2 O5 2_576 . 91.57(7) ?
N5 Mn2 O5 . . 88.43(7) y
O5 Mn2 O5 2_576 . 180.0 ?
O4 S1 O1 . . 110.43(9) ?
O4 S1 O2 . . 110.33(9) ?
O1 S1 O2 . . 108.17(9) ?
O4 S1 O3 . . 110.72(10) ?
O1 S1 O3 . . 108.70(10) ?
O2 S1 O3 . . 108.43(9) ?
S1 O1 Mn1 . . 146.27(10) ?
S1 O2 Mn2 . . 135.37(9) ?
C19 O5 Mn2 . . 123.12(15) ?
C19 O5 H5A . . 109.5 ?
Mn2 O5 H5A . . 105.1 ?
C20 O6 H6B . . 109.5 ?
C20' O6' H6' . . 109.5 ?
C20" O6" H6"A . . 109.5 ?
C12 N1 C11 . . 105.78(16) ?
C12 N1 Mn1 . . 131.20(13) ?
C11 N1 Mn1 . . 123.01(14) ?
C12 N2 C10 . . 106.68(17) ?
C12 N2 C7 . . 127.16(17) ?
C10 N2 C7 . . 126.09(17) ?
C15 N3 C14 . . 104.56(18) ?
C15 N3 Mn1 . . 125.64(14) ?
C14 N3 Mn1 . . 129.39(15) ?
C15 N4 C13 . . 106.81(18) ?
C15 N4 C8 . . 125.7(2) ?
C13 N4 C8 . . 127.4(2) ?
C18 N5 C17 . . 105.53(17) ?
C18 N5 Mn2 . . 126.19(14) ?
C17 N5 Mn2 . . 128.10(14) ?
C18 N6 C16 . . 106.83(17) ?
C18 N6 C9 . . 126.53(18) ?
C16 N6 C9 . . 126.56(17) ?
C2 C1 C6 . . 119.60(17) ?
C2 C1 C7 . . 119.96(18) ?
C6 C1 C7 . . 120.44(17) ?
C3 C2 C1 . . 120.52(18) ?
C3 C2 H2A . . 119.7 ?
C1 C2 H2A . . 119.7 ?
C4 C3 C2 . . 119.01(18) ?
C4 C3 C8 . 1_565 118.93(17) ?
C2 C3 C8 . 1_565 121.93(18) ?
C5 C4 C3 . . 121.05(17) ?
C5 C4 H4A . . 119.5 ?
C3 C4 H4A . . 119.5 ?
C6 C5 C4 . . 119.47(17) ?
C6 C5 C9 . 2_677 122.81(17) ?
C4 C5 C9 . 2_677 117.71(17) ?
C5 C6 C1 . . 120.33(17) ?
C5 C6 H6A . . 119.8 ?
C1 C6 H6A . . 119.8 ?
N2 C7 C1 . . 112.88(16) ?
N2 C7 H7A . . 109.0 ?
C1 C7 H7A . . 109.0 ?
N2 C7 H7B . . 109.0 ?
C1 C7 H7B . . 109.0 ?
H7A C7 H7B . . 107.8 ?
N4 C8 C3 . 1_545 112.87(17) ?
N4 C8 H8A . . 109.0 ?
C3 C8 H8A 1_545 . 109.0 ?
N4 C8 H8B . . 109.0 ?
C3 C8 H8B 1_545 . 109.0 ?
H8A C8 H8B . . 107.8 ?
N6 C9 C5 . 2_677 113.21(16) ?
N6 C9 H9A . . 108.9 ?
C5 C9 H9A 2_677 . 108.9 ?
N6 C9 H9B . . 108.9 ?
C5 C9 H9B 2_677 . 108.9 ?
H9A C9 H9B . . 107.7 ?
C11 C10 N2 . . 106.47(18) ?
C11 C10 H10A . . 126.8 ?
N2 C10 H10A . . 126.8 ?
C10 C11 N1 . . 109.63(19) ?
C10 C11 H11A . . 125.2 ?
N1 C11 H11A . . 125.2 ?
N1 C12 N2 . . 111.43(17) ?
N1 C12 H12A . . 124.3 ?
N2 C12 H12A . . 124.3 ?
C14 C13 N4 . . 106.2(2) ?
C14 C13 H13A . . 126.9 ?
N4 C13 H13A . . 126.9 ?
C13 C14 N3 . . 110.2(2) ?
C13 C14 H14A . . 124.9 ?
N3 C14 H14A . . 124.9 ?
N3 C15 N4 . . 112.28(19) ?
N3 C15 H15A . . 123.9 ?
N4 C15 H15A . . 123.9 ?
C17 C16 N6 . . 106.42(18) ?
C17 C16 H16A . . 126.8 ?
N6 C16 H16A . . 126.8 ?
C16 C17 N5 . . 109.62(19) ?
C16 C17 H17A . . 125.2 ?
N5 C17 H17A . . 125.2 ?
N5 C18 N6 . . 111.60(19) ?
N5 C18 H18A . . 124.2 ?
N6 C18 H18A . . 124.2 ?
O5 C19 C20" . . 115.1(3) ?
O5 C19 C20 . . 115.1(3) ?
O5 C19 C20' . . 102.4(8) ?
O5 C19 H19A . . 108.5 ?
C20 C19 H19A . . 108.5 ?
O5 C19 H19B . . 108.5 ?
C20 C19 H19B . . 108.5 ?
H19A C19 H19B . . 107.5 ?
O6 C20 C19 . . 107.2(6) ?
O6 C20 H20A . . 110.3 ?
C19 C20 H20A . . 110.3 ?
O6 C20 H20B . . 110.3 ?
C19 C20 H20B . . 110.3 ?
H20A C20 H20B . . 108.5 ?
O6' C20' C19 . . 118.4(16) ?
O6' C20' H20C . . 107.7 ?
C19 C20' H20C . . 107.7 ?
O6' C20' H20D . . 107.7 ?
C19 C20' H20D . . 107.7 ?
H20C C20' H20D . . 107.1 ?
O6" C20" C19 . . 116.6(5) ?
O6" C20" H20E . . 108.1 ?
C19 C20" H20E . . 108.1 ?
O6" C20" H20F . . 108.1 ?
C19 C20" H20F . . 108.1 ?
H20E C20" H20F . . 107.3 ?
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 . 2.2076(14) y
Mn1 O1 2_577 2.2077(14) y
Mn1 N1 2_577 2.2579(16) y
Mn1 N1 . 2.2579(16) y
Mn1 N3 . 2.2753(16) y
Mn1 N3 2_577 2.2754(16) y
Mn2 O2 . 2.1551(13) y
Mn2 O2 2_576 2.1551(13) y
Mn2 N5 2_576 2.2045(16) y
Mn2 N5 . 2.2045(16) y
Mn2 O5 2_576 2.2687(16) y
Mn2 O5 . 2.2687(16) y
S1 O4 . 1.4523(15) ?
S1 O1 . 1.4756(14) ?
S1 O2 . 1.4804(14) ?
S1 O3 . 1.4818(16) ?
O5 C19 . 1.424(3) ?
O5 H5A . 0.8200 ?
O6 C20 . 1.421(7) ?
O6 H6B . 0.8200 ?
O6' C20' . 1.405(9) ?
O6' H6' . 0.8200 ?
O6" C20" . 1.402(7) ?
O6" H6"A . 0.8200 ?
N1 C12 . 1.316(3) ?
N1 C11 . 1.372(3) ?
N2 C12 . 1.351(2) ?
N2 C10 . 1.372(3) ?
N2 C7 . 1.464(3) ?
N3 C15 . 1.311(3) ?
N3 C14 . 1.376(3) ?
N4 C15 . 1.343(3) ?
N4 C13 . 1.361(3) ?
N4 C8 . 1.459(3) ?
N5 C18 . 1.321(3) ?
N5 C17 . 1.369(3) ?
N6 C18 . 1.338(2) ?
N6 C16 . 1.373(3) ?
N6 C9 . 1.461(2) ?
C1 C2 . 1.392(3) ?
C1 C6 . 1.392(3) ?
C1 C7 . 1.509(3) ?
C2 C3 . 1.391(3) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.389(3) ?
C3 C8 1_565 1.516(3) ?
C4 C5 . 1.388(3) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.385(3) ?
C5 C9 2_677 1.513(3) ?
C6 H6A . 0.9300 ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 C3 1_545 1.516(3) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 C5 2_677 1.513(3) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 C11 . 1.354(3) ?
C10 H10A . 0.9300 ?
C11 H11A . 0.9300 ?
C12 H12A . 0.9300 ?
C13 C14 . 1.351(3) ?
C13 H13A . 0.9300 ?
C14 H14A . 0.9300 ?
C15 H15A . 0.9300 ?
C16 C17 . 1.351(3) ?
C16 H16A . 0.9300 ?
C17 H17A . 0.9300 ?
C18 H18A . 0.9300 ?
C19 C20" . 1.480(5) ?
C19 C20 . 1.480(5) ?
C19 C20' . 1.48(2) ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C20 H20A . 0.9700 ?
C20 H20B . 0.9700 ?
C20' H20C . 0.9700 ?
C20' H20D . 0.9700 ?
C20" H20E . 0.9700 ?
C20" H20F . 0.9700 ?
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
O5 H5A O3 2_576 0.82 1.83 2.606(2) 158.5
O6 H6B O3 2_576 0.82 2.85 3.303(13) 116.8
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_4
_geom_torsion
O4 S1 O1 Mn1 . . 62.5(2)
O2 S1 O1 Mn1 . . -176.66(15)
O3 S1 O1 Mn1 . . -59.1(2)
O4 S1 O2 Mn2 . . -111.07(13)
O1 S1 O2 Mn2 . . 128.04(12)
O3 S1 O2 Mn2 . . 10.33(16)
C6 C1 C2 C3 . . 0.5(3)
C7 C1 C2 C3 . . 179.74(19)
C1 C2 C3 C4 . . -1.4(3)
C1 C2 C3 C8 . 1_565 -177.2(2)
C2 C3 C4 C5 . . 0.9(3)
C8 C3 C4 C5 1_565 . 176.9(2)
C3 C4 C5 C6 . . 0.4(3)
C3 C4 C5 C9 . 2_677 179.9(2)
C4 C5 C6 C1 . . -1.3(3)
C9 C5 C6 C1 2_677 . 179.23(19)
C2 C1 C6 C5 . . 0.8(3)
C7 C1 C6 C5 . . -178.41(17)
C12 N2 C7 C1 . . 117.3(2)
C10 N2 C7 C1 . . -66.2(3)
C2 C1 C7 N2 . . 85.4(2)
C6 C1 C7 N2 . . -95.4(2)
C15 N4 C8 C3 . 1_545 96.8(3)
C13 N4 C8 C3 . 1_545 -79.0(3)
C18 N6 C9 C5 . 2_677 -129.0(2)
C16 N6 C9 C5 . 2_677 54.7(3)
C12 N2 C10 C11 . . -0.4(2)
C7 N2 C10 C11 . . -177.49(18)
N2 C10 C11 N1 . . 0.6(3)
C12 N1 C11 C10 . . -0.5(2)
Mn1 N1 C11 C10 . . -179.97(15)
C11 N1 C12 N2 . . 0.3(2)
Mn1 N1 C12 N2 . . 179.67(12)
C10 N2 C12 N1 . . 0.0(2)
C7 N2 C12 N1 . . 177.12(17)
C15 N4 C13 C14 . . 0.4(3)
C8 N4 C13 C14 . . 176.8(2)
N4 C13 C14 N3 . . -0.7(3)
C15 N3 C14 C13 . . 0.7(3)
Mn1 N3 C14 C13 . . -172.10(16)
C14 N3 C15 N4 . . -0.5(2)
Mn1 N3 C15 N4 . . 172.70(12)
C13 N4 C15 N3 . . 0.1(2)
C8 N4 C15 N3 . . -176.46(17)
C18 N6 C16 C17 . . -0.5(3)
C9 N6 C16 C17 . . 176.40(19)
N6 C16 C17 N5 . . 0.2(3)
C18 N5 C17 C16 . . 0.1(3)
Mn2 N5 C17 C16 . . -175.17(16)
C17 N5 C18 N6 . . -0.5(3)
Mn2 N5 C18 N6 . . 174.96(14)
C16 N6 C18 N5 . . 0.6(3)
C9 N6 C18 N5 . . -176.29(18)
Mn2 O5 C19 C20" . . 177.4(3)
Mn2 O5 C19 C20 . . 177.4(3)
Mn2 O5 C19 C20' . . 151.2(8)
O5 C19 C20 O6 . . 70.5(6)
O5 C19 C20' O6' . . -58.6(17)
O5 C19 C20" O6" . . 49.5(8)
