#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:36:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180087 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/33/7053314.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_7053314
loop_
_publ_author_name
'Miao, Xiao-He'
'Zhu, Long-Guan'
_publ_section_title
;
 Supramolecular assembly under the control of the chelating ligand for the
 MnII/bridging ligands/3-sulfobenzoate system and catalytic properties for
 the disproportionation of hydrogen peroxide
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2403
_journal_paper_doi               10.1039/b9nj00428a
_journal_volume                  34
_journal_year                    2010
_chemical_formula_sum            'C37 H37 Mn N5 O10 S'
_chemical_formula_weight         798.72
_chemical_name_systematic
;
?
;
_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                 104.6000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5737(8)
_cell_length_b                   14.5456(10)
_cell_length_c                   22.7033(15)
_cell_measurement_reflns_used    3537
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20.98
_cell_measurement_theta_min      2.25
_cell_volume                     3698.6(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18967
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.478
_exptl_absorpt_correction_T_max  0.9537
_exptl_absorpt_correction_T_min  0.8698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1660
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         6658
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0667P)²+2.0954P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1657
_reflns_number_gt                4738
_reflns_number_total             6658
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b9nj00428a.txt
_cod_data_source_block           comp-5
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7053314
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.23004(5) 0.25325(4) 0.48692(3) 0.0484(2) Uani 1 1 d . . .
S1 S 0.39046(12) 0.10943(8) 0.21837(5) 0.0699(3) Uani 1 1 d . . .
O1 O 0.3469(2) 0.24022(18) 0.42908(12) 0.0558(7) Uani 1 1 d . . .
O2 O 0.4715(3) 0.3578(2) 0.45419(15) 0.0932(11) Uani 1 1 d . . .
O6 O 0.3510(3) 0.3500(3) 0.54184(16) 0.0693(9) Uani 1 1 d . . .
N1 N 0.1046(3) 0.3441(2) 0.41755(15) 0.0581(8) Uani 1 1 d . . .
N2 N 0.0866(3) 0.3061(2) 0.53115(15) 0.0518(8) Uani 1 1 d . . .
N3 N 0.1308(3) 0.1250(2) 0.44330(15) 0.0551(8) Uani 1 1 d . . .
N4 N 0.2812(3) 0.1370(2) 0.55540(14) 0.0504(8) Uani 1 1 d . . .
N5 N 0.7264(4) 0.1932(5) 0.6521(3) 0.1031(16) Uani 1 1 d . . .
C1 C 0.1134(4) 0.3632(3) 0.3626(2) 0.0742(13) Uani 1 1 d . . .
H1 H 0.1791 0.3407 0.3505 0.089 Uiso 1 1 calc R . .
C2 C 0.0290(5) 0.4157(4) 0.3208(2) 0.0888(15) Uani 1 1 d . . .
H2 H 0.0391 0.4275 0.2821 0.107 Uiso 1 1 calc R . .
C3 C -0.0665(5) 0.4489(3) 0.3375(2) 0.0803(14) Uani 1 1 d . . .
H3 H -0.1234 0.4835 0.3102 0.096 Uiso 1 1 calc R . .
C4 C -0.0802(4) 0.4312(3) 0.3958(2) 0.0648(12) Uani 1 1 d . . .
C5 C -0.1764(4) 0.4666(3) 0.4173(3) 0.0795(15) Uani 1 1 d . . .
H5 H -0.2344 0.5026 0.3918 0.095 Uiso 1 1 calc R . .
C6 C -0.1845(4) 0.4486(3) 0.4745(3) 0.0766(14) Uani 1 1 d . . .
H6 H -0.2479 0.4725 0.4879 0.092 Uiso 1 1 calc R . .
C7 C -0.0974(3) 0.3936(3) 0.5146(2) 0.0609(11) Uani 1 1 d . . .
C8 C -0.1006(4) 0.3746(3) 0.5737(2) 0.0737(13) Uani 1 1 d . . .
H8 H -0.1635 0.3965 0.5884 0.088 Uiso 1 1 calc R . .
C9 C -0.0132(4) 0.3244(3) 0.6106(2) 0.0754(13) Uani 1 1 d . . .
H9 H -0.0150 0.3122 0.6506 0.090 Uiso 1 1 calc R . .
C10 C 0.0803(4) 0.2912(3) 0.5874(2) 0.0627(11) Uani 1 1 d . . .
H10 H 0.1405 0.2570 0.6130 0.075 Uiso 1 1 calc R . .
C11 C -0.0010(3) 0.3578(2) 0.49495(19) 0.0523(10) Uani 1 1 d . . .
C12 C 0.0082(3) 0.3774(2) 0.43452(18) 0.0529(10) Uani 1 1 d . . .
C13 C 0.0574(4) 0.1183(3) 0.3889(2) 0.0693(12) Uani 1 1 d . . .
H13 H 0.0408 0.1713 0.3653 0.083 Uiso 1 1 calc R . .
C14 C 0.0027(4) 0.0365(4) 0.3645(2) 0.0821(14) Uani 1 1 d . . .
H14 H -0.0482 0.0350 0.3256 0.099 Uiso 1 1 calc R . .
C15 C 0.0256(4) -0.0405(4) 0.3987(3) 0.0804(14) Uani 1 1 d . . .
H15 H -0.0099 -0.0958 0.3832 0.096 Uiso 1 1 calc R . .
C16 C 0.1013(4) -0.0379(3) 0.4564(2) 0.0676(12) Uani 1 1 d . . .
C17 C 0.1306(5) -0.1162(3) 0.4952(3) 0.0830(15) Uani 1 1 d . . .
H17 H 0.0975 -0.1729 0.4815 0.100 Uiso 1 1 calc R . .
C18 C 0.2043(5) -0.1099(3) 0.5509(3) 0.0848(15) Uani 1 1 d . . .
H18 H 0.2208 -0.1623 0.5750 0.102 Uiso 1 1 calc R . .
C19 C 0.2583(4) -0.0246(3) 0.5741(2) 0.0647(11) Uani 1 1 d . . .
C20 C 0.3355(4) -0.0153(4) 0.6306(2) 0.0789(14) Uani 1 1 d . . .
H20 H 0.3537 -0.0662 0.6561 0.095 Uiso 1 1 calc R . .
C21 C 0.3860(4) 0.0681(4) 0.6498(2) 0.0776(14) Uani 1 1 d . . .
H21 H 0.4391 0.0748 0.6878 0.093 Uiso 1 1 calc R . .
C22 C 0.3550(4) 0.1427(3) 0.61029(19) 0.0626(11) Uani 1 1 d . . .
H22 H 0.3881 0.1998 0.6233 0.075 Uiso 1 1 calc R . .
C23 C 0.2323(3) 0.0539(3) 0.53721(18) 0.0524(9) Uani 1 1 d . . .
C24 C 0.1526(3) 0.0474(3) 0.47739(19) 0.0546(10) Uani 1 1 d . . .
C25 C 0.6678(5) 0.0399(4) 0.6211(3) 0.0835(15) Uani 1 1 d . . .
H25 H 0.6722 -0.0224 0.6306 0.100 Uiso 1 1 calc R . .
C26 C 0.7282(5) 0.1048(6) 0.6623(2) 0.1010(19) Uani 1 1 d . . .
H26 H 0.7732 0.0839 0.6998 0.121 Uiso 1 1 calc R . .
C27 C 0.6617(5) 0.2184(4) 0.5984(3) 0.0961(17) Uani 1 1 d . . .
H27 H 0.6577 0.2809 0.5894 0.115 Uiso 1 1 calc R . .
C28 C 0.6013(4) 0.1613(4) 0.5558(2) 0.0793(13) Uani 1 1 d . . .
H28 H 0.5583 0.1846 0.5185 0.095 Uiso 1 1 calc R . .
C29 C 0.6018(4) 0.0704(3) 0.5660(2) 0.0659(12) Uani 1 1 d . . .
C30 C 0.5333(5) -0.0081(5) 0.5238(3) 0.114(2) Uani 1 1 d . . .
H30 H 0.5455 -0.0689 0.5366 0.137 Uiso 1 1 calc R . .
C31 C 0.4274(3) 0.2930(3) 0.42017(17) 0.0528(9) Uani 1 1 d . . .
C32 C 0.4733(3) 0.2736(2) 0.36575(16) 0.0468(9) Uani 1 1 d . A .
C33 C 0.4190(3) 0.2096(2) 0.32303(15) 0.0460(8) Uani 1 1 d . . .
H33 H 0.3530 0.1774 0.3284 0.055 Uiso 1 1 calc R A .
C34 C 0.4611(3) 0.1928(3) 0.27255(16) 0.0496(9) Uani 1 1 d . A .
C35 C 0.5592(4) 0.2393(3) 0.26418(19) 0.0679(12) Uani 1 1 d . . .
H35 H 0.5878 0.2279 0.2301 0.082 Uiso 1 1 calc R A .
C36 C 0.6145(4) 0.3028(4) 0.3069(2) 0.0833(15) Uani 1 1 d . A .
H36 H 0.6813 0.3341 0.3017 0.100 Uiso 1 1 calc R . .
C37 C 0.5720(4) 0.3207(3) 0.3572(2) 0.0711(13) Uani 1 1 d . . .
H37 H 0.6095 0.3644 0.3854 0.085 Uiso 1 1 calc R A .
O1W O 0.1805(7) 0.1558(6) 0.7182(3) 0.103(2) Uani 0.50 1 d P . .
O2W O 0.3905(7) 0.5332(4) 0.4041(5) 0.290(5) Uani 1 1 d . . .
O3W O 0.2940(9) 0.5102(6) 0.2870(5) 0.298(5) Uani 1 1 d . . .
O4W O 0.8547(5) 0.1680(5) 0.2350(2) 0.185(3) Uani 1 1 d . . .
O5W O 0.1023(7) 0.1960(7) 0.2625(3) 0.118(3) Uani 0.50 1 d P . .
O4 O 0.4778(8) 0.0353(6) 0.2266(4) 0.106(3) Uani 0.641(11) 1 d PU A 1
O3 O 0.2845(6) 0.0763(6) 0.2376(3) 0.110(3) Uani 0.641(11) 1 d PU A 1
O5 O 0.3612(9) 0.1492(5) 0.1628(2) 0.100(3) Uani 0.641(11) 1 d PU A 1
O3' O 0.2693(9) 0.1409(10) 0.1987(6) 0.106(5) Uani 0.359(11) 1 d PU A 2
O4' O 0.4138(16) 0.0258(8) 0.2382(6) 0.097(5) Uani 0.359(11) 1 d PU A 2
O5' O 0.4433(11) 0.1303(7) 0.1620(4) 0.071(3) Uani 0.359(11) 1 d PU A 2
H6A H 0.365(4) 0.352(3) 0.582(2) 0.090 Uiso 1 1 d . . .
H6B H 0.385(5) 0.360(4) 0.528(3) 0.090 Uiso 1 1 d . . .
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
_geom_angle_site_symmetry_1
O1 Mn1 O6 89.66(11) .
O1 Mn1 N4 105.11(10) .
O6 Mn1 N4 94.10(13) .
O1 Mn1 N1 91.07(11) .
O6 Mn1 N1 103.28(14) .
N4 Mn1 N1 156.36(12) .
O1 Mn1 N2 162.40(11) .
O6 Mn1 N2 87.91(12) .
N4 Mn1 N2 92.45(11) .
N1 Mn1 N2 72.57(12) .
O1 Mn1 N3 89.31(10) .
O6 Mn1 N3 166.09(14) .
N4 Mn1 N3 72.80(12) .
N1 Mn1 N3 90.61(12) .
N2 Mn1 N3 97.13(11) .
O4' S1 O5 134.8(7) .
O4' S1 O3' 120.5(9) .
O5 S1 O3' 65.0(6) .
O5 S1 O4 116.0(5) .
O3' S1 O4 150.2(6) .
O4' S1 O3 73.1(8) .
O5 S1 O3 112.5(4) .
O3' S1 O3 51.6(6) .
O4 S1 O3 108.7(5) .
O4' S1 O5' 111.8(8) .
O3' S1 O5' 103.5(7) .
O4 S1 O5' 81.3(5) .
O3 S1 O5' 144.9(4) .
O4' S1 C34 112.3(6) .
O5 S1 C34 108.5(3) .
O3' S1 C34 104.0(4) .
O4 S1 C34 103.5(3) .
O3 S1 C34 106.8(3) .
O5' S1 C34 103.0(4) .
C31 O1 Mn1 131.1(3) .
Mn1 O6 H6A 123(3) .
Mn1 O6 H6B 106(6) .
H6A O6 H6B 125(7) .
C1 N1 C12 117.6(4) .
C1 N1 Mn1 126.4(3) .
C12 N1 Mn1 115.9(3) .
C10 N2 C11 117.6(4) .
C10 N2 Mn1 126.6(3) .
C11 N2 Mn1 115.8(3) .
C13 N3 C24 117.3(4) .
C13 N3 Mn1 127.1(3) .
C24 N3 Mn1 115.6(3) .
C22 N4 C23 117.7(3) .
C22 N4 Mn1 126.3(3) .
C23 N4 Mn1 116.0(2) .
C26 N5 C27 114.8(6) .
N1 C1 C2 123.5(5) .
N1 C1 H1 118.3 .
C2 C1 H1 118.3 .
C3 C2 C1 119.1(5) .
C3 C2 H2 120.4 .
C1 C2 H2 120.4 .
C2 C3 C4 119.9(4) .
C2 C3 H3 120.0 .
C4 C3 H3 120.0 .
C3 C4 C12 117.1(4) .
C3 C4 C5 123.1(4) .
C12 C4 C5 119.8(5) .
C6 C5 C4 120.7(4) .
C6 C5 H5 119.7 .
C4 C5 H5 119.7 .
C5 C6 C7 121.0(4) .
C5 C6 H6 119.5 .
C7 C6 H6 119.5 .
C8 C7 C11 117.0(4) .
C8 C7 C6 123.2(4) .
C11 C7 C6 119.9(5) .
C9 C8 C7 120.7(4) .
C9 C8 H8 119.6 .
C7 C8 H8 119.6 .
C8 C9 C10 118.8(5) .
C8 C9 H9 120.6 .
C10 C9 H9 120.6 .
N2 C10 C9 122.9(4) .
N2 C10 H10 118.5 .
C9 C10 H10 118.5 .
N2 C11 C7 123.0(4) .
N2 C11 C12 117.7(3) .
C7 C11 C12 119.2(4) .
N1 C12 C4 122.8(4) .
N1 C12 C11 117.8(3) .
C4 C12 C11 119.4(4) .
N3 C13 C14 123.9(5) .
N3 C13 H13 118.1 .
C14 C13 H13 118.1 .
C15 C14 C13 118.4(5) .
C15 C14 H14 120.8 .
C13 C14 H14 120.8 .
C14 C15 C16 120.5(5) .
C14 C15 H15 119.7 .
C16 C15 H15 119.7 .
C15 C16 C24 117.3(4) .
C15 C16 C17 124.0(5) .
C24 C16 C17 118.8(5) .
C18 C17 C16 121.6(5) .
C18 C17 H17 119.2 .
C16 C17 H17 119.2 .
C17 C18 C19 121.5(5) .
C17 C18 H18 119.2 .
C19 C18 H18 119.2 .
C20 C19 C23 118.0(4) .
C20 C19 C18 123.4(4) .
C23 C19 C18 118.6(5) .
C21 C20 C19 120.6(4) .
C21 C20 H20 119.7 .
C19 C20 H20 119.7 .
C20 C21 C22 117.7(5) .
C20 C21 H21 121.2 .
C22 C21 H21 121.2 .
N4 C22 C21 123.8(4) .
N4 C22 H22 118.1 .
C21 C22 H22 118.1 .
N4 C23 C19 122.3(4) .
N4 C23 C24 117.8(3) .
C19 C23 C24 119.9(4) .
N3 C24 C16 122.7(4) .
N3 C24 C23 117.8(3) .
C16 C24 C23 119.6(4) .
C29 C25 C26 117.9(5) .
C29 C25 H25 121.1 .
C26 C25 H25 121.1 .
N5 C26 C25 124.5(5) .
N5 C26 H26 117.7 .
C25 C26 H26 117.7 .
N5 C27 C28 125.0(6) .
N5 C27 H27 117.5 .
C28 C27 H27 117.5 .
C27 C28 C29 120.7(5) .
C27 C28 H28 119.7 .
C29 C28 H28 119.7 .
C28 C29 C25 117.1(5) .
C28 C29 C30 129.1(5) .
C25 C29 C30 113.7(5) .
C30 C30 C29 121.6(9) 3_656
C30 C30 H30 119.2 3_656
C29 C30 H30 119.2 .
O2 C31 O1 124.4(4) .
O2 C31 C32 118.8(3) .
O1 C31 C32 116.8(3) .
C33 C32 C37 118.8(3) .
C33 C32 C31 121.1(3) .
C37 C32 C31 120.1(3) .
C34 C33 C32 120.8(3) .
C34 C33 H33 119.6 .
C32 C33 H33 119.6 .
C33 C34 C35 120.4(3) .
C33 C34 S1 120.1(3) .
C35 C34 S1 119.5(3) .
C36 C35 C34 119.1(4) .
C36 C35 H35 120.4 .
C34 C35 H35 120.4 .
C35 C36 C37 120.8(4) .
C35 C36 H36 119.6 .
C37 C36 H36 119.6 .
C36 C37 C32 120.1(4) .
C36 C37 H37 119.9 .
C32 C37 H37 119.9 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.118(3) .
Mn1 O6 2.148(4) .
Mn1 N4 2.272(3) .
Mn1 N1 2.276(3) .
Mn1 N2 2.279(3) .
Mn1 N3 2.282(3) .
S1 O4' 1.301(12) .
S1 O5 1.352(5) .
S1 O3' 1.435(10) .
S1 O4 1.458(8) .
S1 O3 1.482(6) .
S1 O5' 1.580(10) .
S1 C34 1.773(4) .
O1 C31 1.262(4) .
O2 C31 1.244(5) .
O6 H6A 0.89(5) .
O6 H6B 0.58(5) .
N1 C1 1.308(5) .
N1 C12 1.357(5) .
N2 C10 1.316(5) .
N2 C11 1.360(5) .
N3 C13 1.314(5) .
N3 C24 1.356(5) .
N4 C22 1.324(5) .
N4 C23 1.354(5) .
N5 C26 1.305(7) .
N5 C27 1.313(7) .
C1 C2 1.404(6) .
C1 H1 0.9300 .
C2 C3 1.345(7) .
C2 H2 0.9300 .
C3 C4 1.396(6) .
C3 H3 0.9300 .
C4 C12 1.407(5) .
C4 C5 1.420(6) .
C5 C6 1.352(7) .
C5 H5 0.9300 .
C6 C7 1.421(6) .
C6 H6 0.9300 .
C7 C8 1.380(6) .
C7 C11 1.403(5) .
C8 C9 1.353(6) .
C8 H8 0.9300 .
C9 C10 1.402(6) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.431(5) .
C13 C14 1.396(6) .
C13 H13 0.9300 .
C14 C15 1.350(7) .
C14 H14 0.9300 .
C15 C16 1.383(7) .
C15 H15 0.9300 .
C16 C24 1.405(5) .
C16 C17 1.427(7) .
C17 C18 1.337(7) .
C17 H17 0.9300 .
C18 C19 1.429(7) .
C18 H18 0.9300 .
C19 C20 1.374(6) .
C19 C23 1.404(5) .
C20 C21 1.370(7) .
C20 H20 0.9300 .
C21 C22 1.396(6) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.440(6) .
C25 C29 1.364(7) .
C25 C26 1.389(8) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C28 1.332(7) .
C27 H27 0.9300 .
C28 C29 1.342(6) .
C28 H28 0.9300 .
C29 C30 1.571(9) .
C30 C30 1.183(11) 3_656
C30 H30 0.9300 .
C31 C32 1.490(5) .
C32 C33 1.377(5) .
C32 C37 1.386(5) .
C33 C34 1.376(5) .
C33 H33 0.9300 .
C34 C35 1.376(5) .
C35 C36 1.374(6) .
C35 H35 0.9300 .
C36 C37 1.378(6) .
C36 H36 0.9300 .
C37 H37 0.9300 .
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_4
O6 Mn1 O1 C31 -21.5(3) .
N4 Mn1 O1 C31 -115.7(3) .
N1 Mn1 O1 C31 81.8(3) .
N2 Mn1 O1 C31 60.5(5) .
N3 Mn1 O1 C31 172.4(3) .
O1 Mn1 N1 C1 6.1(4) .
O6 Mn1 N1 C1 96.0(4) .
N4 Mn1 N1 C1 -127.7(4) .
N2 Mn1 N1 C1 179.5(4) .
N3 Mn1 N1 C1 -83.2(4) .
O1 Mn1 N1 C12 -177.5(3) .
O6 Mn1 N1 C12 -87.6(3) .
N4 Mn1 N1 C12 48.7(4) .
N2 Mn1 N1 C12 -4.1(2) .
N3 Mn1 N1 C12 93.2(3) .
O1 Mn1 N2 C10 -154.4(3) .
O6 Mn1 N2 C10 -72.1(3) .
N4 Mn1 N2 C10 21.9(3) .
N1 Mn1 N2 C10 -176.8(3) .
N3 Mn1 N2 C10 94.9(3) .
O1 Mn1 N2 C11 26.0(5) .
O6 Mn1 N2 C11 108.2(3) .
N4 Mn1 N2 C11 -157.7(2) .
N1 Mn1 N2 C11 3.6(2) .
N3 Mn1 N2 C11 -84.8(2) .
O1 Mn1 N3 C13 -74.1(3) .
O6 Mn1 N3 C13 -159.9(4) .
N4 Mn1 N3 C13 179.9(4) .
N1 Mn1 N3 C13 17.0(3) .
N2 Mn1 N3 C13 89.5(3) .
O1 Mn1 N3 C24 104.7(3) .
O6 Mn1 N3 C24 18.9(6) .
N4 Mn1 N3 C24 -1.4(2) .
N1 Mn1 N3 C24 -164.3(3) .
N2 Mn1 N3 C24 -91.7(3) .
O1 Mn1 N4 C22 95.4(3) .
O6 Mn1 N4 C22 4.7(3) .
N1 Mn1 N4 C22 -132.9(3) .
N2 Mn1 N4 C22 -83.4(3) .
N3 Mn1 N4 C22 179.9(3) .
O1 Mn1 N4 C23 -83.4(2) .
O6 Mn1 N4 C23 -174.1(2) .
N1 Mn1 N4 C23 48.3(4) .
N2 Mn1 N4 C23 97.8(2) .
N3 Mn1 N4 C23 1.1(2) .
C12 N1 C1 C2 0.0(7) .
Mn1 N1 C1 C2 176.3(4) .
N1 C1 C2 C3 0.1(8) .
C1 C2 C3 C4 0.4(8) .
C2 C3 C4 C12 -0.8(6) .
C2 C3 C4 C5 177.7(4) .
C3 C4 C5 C6 -179.0(4) .
C12 C4 C5 C6 -0.5(6) .
C4 C5 C6 C7 -0.2(7) .
C5 C6 C7 C8 178.8(4) .
C5 C6 C7 C11 0.4(6) .
C11 C7 C8 C9 0.7(6) .
C6 C7 C8 C9 -177.8(4) .
C7 C8 C9 C10 -0.7(6) .
C11 N2 C10 C9 1.3(6) .
Mn1 N2 C10 C9 -178.3(3) .
C8 C9 C10 N2 -0.4(7) .
C10 N2 C11 C7 -1.3(5) .
Mn1 N2 C11 C7 178.4(3) .
C10 N2 C11 C12 177.5(3) .
Mn1 N2 C11 C12 -2.9(4) .
C8 C7 C11 N2 0.3(5) .
C6 C7 C11 N2 178.8(3) .
C8 C7 C11 C12 -178.4(3) .
C6 C7 C11 C12 0.1(5) .
C1 N1 C12 C4 -0.4(6) .
Mn1 N1 C12 C4 -177.2(3) .
C1 N1 C12 C11 -179.1(3) .
Mn1 N1 C12 C11 4.1(4) .
C3 C4 C12 N1 0.9(6) .
C5 C4 C12 N1 -177.7(4) .
C3 C4 C12 C11 179.5(3) .
C5 C4 C12 C11 1.0(5) .
N2 C11 C12 N1 -0.8(5) .
C7 C11 C12 N1 178.0(3) .
N2 C11 C12 C4 -179.6(3) .
C7 C11 C12 C4 -0.7(5) .
C24 N3 C13 C14 -0.9(6) .
Mn1 N3 C13 C14 177.8(3) .
N3 C13 C14 C15 0.5(7) .
C13 C14 C15 C16 0.0(7) .
C14 C15 C16 C24 -0.1(7) .
C14 C15 C16 C17 -179.6(4) .
C15 C16 C17 C18 -179.9(5) .
C24 C16 C17 C18 0.6(7) .
C16 C17 C18 C19 -0.5(8) .
C17 C18 C19 C20 -179.2(5) .
C17 C18 C19 C23 0.1(7) .
C23 C19 C20 C21 -0.6(6) .
C18 C19 C20 C21 178.8(4) .
C19 C20 C21 C22 0.8(7) .
C23 N4 C22 C21 0.8(6) .
Mn1 N4 C22 C21 -178.0(3) .
C20 C21 C22 N4 -0.9(7) .
C22 N4 C23 C19 -0.6(5) .
Mn1 N4 C23 C19 178.3(3) .
C22 N4 C23 C24 -179.6(3) .
Mn1 N4 C23 C24 -0.7(4) .
C20 C19 C23 N4 0.5(6) .
C18 C19 C23 N4 -178.9(4) .
C20 C19 C23 C24 179.5(4) .
C18 C19 C23 C24 0.1(6) .
C13 N3 C24 C16 0.8(5) .
Mn1 N3 C24 C16 -178.1(3) .
C13 N3 C24 C23 -179.6(3) .
Mn1 N3 C24 C23 1.5(4) .
C15 C16 C24 N3 -0.3(6) .
C17 C16 C24 N3 179.3(4) .
C15 C16 C24 C23 -179.9(4) .
C17 C16 C24 C23 -0.4(6) .
N4 C23 C24 N3 -0.6(5) .
C19 C23 C24 N3 -179.6(3) .
N4 C23 C24 C16 179.1(3) .
C19 C23 C24 C16 0.0(5) .
C27 N5 C26 C25 -0.2(8) .
C29 C25 C26 N5 0.0(8) .
C26 N5 C27 C28 -0.3(8) .
N5 C27 C28 C29 0.9(8) .
C27 C28 C29 C25 -1.0(7) .
C27 C28 C29 C30 177.2(5) .
C26 C25 C29 C28 0.6(7) .
C26 C25 C29 C30 -177.8(4) .
C28 C29 C30 C30 -2.9(10) 3_656
C25 C29 C30 C30 175.3(7) 3_656
Mn1 O1 C31 O2 15.6(6) .
Mn1 O1 C31 C32 -165.8(2) .
O2 C31 C32 C33 -172.7(4) .
O1 C31 C32 C33 8.7(5) .
O2 C31 C32 C37 7.0(6) .
O1 C31 C32 C37 -171.7(4) .
C37 C32 C33 C34 -0.3(6) .
C31 C32 C33 C34 179.3(3) .
C32 C33 C34 C35 0.6(6) .
C32 C33 C34 S1 179.5(3) .
O4' S1 C34 C33 -73.6(10) .
O5 S1 C34 C33 126.2(6) .
O3' S1 C34 C33 58.2(8) .
O4 S1 C34 C33 -110.0(5) .
O3 S1 C34 C33 4.6(5) .
O5' S1 C34 C33 166.0(5) .
O4' S1 C34 C35 105.4(10) .
O5 S1 C34 C35 -54.9(6) .
O3' S1 C34 C35 -122.8(8) .
O4 S1 C34 C35 68.9(5) .
O3 S1 C34 C35 -176.4(5) .
O5' S1 C34 C35 -15.1(6) .
C33 C34 C35 C36 -0.1(6) .
S1 C34 C35 C36 -179.0(4) .
C34 C35 C36 C37 -0.6(7) .
C35 C36 C37 C32 0.9(8) .
C33 C32 C37 C36 -0.4(7) .
C31 C32 C37 C36 180.0(4) .
