#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:36:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180087 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/33/7053315.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_7053315
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 H29 Mn N5 O7 S'
_chemical_formula_weight         742.65
_chemical_name_systematic
;
?
;
_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                100.9090(10)
_cell_angle_beta                 97.8040(10)
_cell_angle_gamma                109.9110(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7849(15)
_cell_length_b                   11.3475(16)
_cell_length_c                   14.816(2)
_cell_measurement_reflns_used    4138
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.6
_cell_measurement_theta_min      2.3
_cell_volume                     1634.2(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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12170
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.43
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             766
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         5822
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0491P)²+0.1932P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                4817
_reflns_number_total             5822
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b9nj00428a.txt
_cod_data_source_block           comp-6
_cod_database_code               7053315
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.78762(3) 0.90487(3) 0.23534(2) 0.03350(12) Uani 1 1 d . . .
S1 S 0.69025(7) 0.32481(7) 0.38012(6) 0.0573(2) Uani 1 1 d . . .
O1 O 0.65975(16) 0.72736(14) 0.25872(12) 0.0445(4) Uani 1 1 d . . .
O2 O 0.47947(17) 0.75851(16) 0.29694(13) 0.0540(5) Uani 1 1 d . . .
O3 O 0.8015(3) 0.3921(4) 0.3388(3) 0.0963(16) Uani 0.766(7) 1 d PU A 1
O4 O 0.7243(5) 0.3283(5) 0.4731(2) 0.0910(16) Uani 0.766(7) 1 d PU A 1
O5 O 0.6156(5) 0.1968(4) 0.3169(4) 0.117(2) Uani 0.766(7) 1 d PU A 1
O3' O 0.8144(8) 0.4258(8) 0.4284(10) 0.075(4) Uani 0.234(7) 1 d PU A 2
O4' O 0.6399(15) 0.2453(15) 0.4540(11) 0.100(5) Uani 0.234(7) 1 d PU A 2
O5' O 0.6803(13) 0.2364(12) 0.3066(7) 0.056(3) Uani 0.234(7) 1 d PU A 2
O6 O 0.63456(17) 0.97533(16) 0.26278(14) 0.0510(4) Uani 1 1 d D . .
H6A H 0.5762 0.9213 0.2796 0.076 Uiso 1 1 calc RD . .
O1W O 0.0775(2) 0.4666(3) 0.36776(18) 0.0896(7) Uani 1 1 d D . .
H6B H 0.633(2) 1.0504(9) 0.2816(18) 0.069(9) Uiso 1 1 d D . .
H1WA H -0.0054(12) 0.456(3) 0.367(2) 0.100 Uiso 1 1 d D . .
H1WB H 0.121(2) 0.521(3) 0.4209(14) 0.100 Uiso 1 1 d D . .
N1 N 0.94049(18) 1.03964(17) 0.36742(12) 0.0369(4) Uani 1 1 d . . .
N2 N 0.95178(18) 0.82582(17) 0.25887(13) 0.0354(4) Uani 1 1 d . . .
N3 N 0.88414(18) 1.06518(17) 0.15966(13) 0.0382(4) Uani 1 1 d . . .
N4 N 0.72892(18) 0.81320(17) 0.07889(13) 0.0375(4) Uani 1 1 d . . .
N5 N 0.7719(3) 0.4391(2) 0.04400(19) 0.0688(7) Uani 1 1 d . . .
C1 C 0.9335(3) 1.1434(2) 0.42158(16) 0.0442(6) Uani 1 1 d . . .
H1 H 0.8545 1.1592 0.4102 0.053 Uiso 1 1 calc R . .
C2 C 1.0388(3) 1.2294(2) 0.49442(18) 0.0540(7) Uani 1 1 d . . .
H2 H 1.0308 1.3020 0.5304 0.065 Uiso 1 1 calc R . .
C3 C 1.1537(3) 1.2059(2) 0.51231(18) 0.0564(7) Uani 1 1 d . . .
H3 H 1.2250 1.2626 0.5612 0.068 Uiso 1 1 calc R . .
C4 C 1.1656(2) 1.0974(2) 0.45808(17) 0.0453(6) Uani 1 1 d . . .
C5 C 1.2816(3) 1.0639(3) 0.4743(2) 0.0620(8) Uani 1 1 d . . .
H5 H 1.3557 1.1183 0.5220 0.074 Uiso 1 1 calc R . .
C6 C 1.2857(3) 0.9553(3) 0.4221(2) 0.0642(8) Uani 1 1 d . . .
H6 H 1.3621 0.9355 0.4345 0.077 Uiso 1 1 calc R . .
C7 C 1.1743(2) 0.8698(2) 0.34776(19) 0.0480(6) Uani 1 1 d . . .
C8 C 1.1701(3) 0.7525(3) 0.2941(2) 0.0621(8) Uani 1 1 d . . .
H8 H 1.2436 0.7278 0.3045 0.075 Uiso 1 1 calc R . .
C9 C 1.0583(3) 0.6748(3) 0.2268(2) 0.0608(8) Uani 1 1 d . . .
H9 H 1.0537 0.5956 0.1918 0.073 Uiso 1 1 calc R . .
C10 C 0.9511(3) 0.7147(2) 0.21045(18) 0.0467(6) Uani 1 1 d . . .
H10 H 0.8755 0.6612 0.1636 0.056 Uiso 1 1 calc R . .
C11 C 1.0606(2) 0.9015(2) 0.32808(16) 0.0355(5) Uani 1 1 d . . .
C12 C 1.0557(2) 1.0169(2) 0.38510(15) 0.0355(5) Uani 1 1 d . . .
C13 C 0.9632(3) 1.1882(2) 0.19843(19) 0.0477(6) Uani 1 1 d . . .
H13 H 0.9866 1.2167 0.2638 0.057 Uiso 1 1 calc R . .
C14 C 1.0128(3) 1.2765(2) 0.1465(2) 0.0522(7) Uani 1 1 d . . .
H14 H 1.0678 1.3619 0.1769 0.063 Uiso 1 1 calc R . .
C15 C 0.9806(3) 1.2378(2) 0.0512(2) 0.0519(7) Uani 1 1 d . . .
H15 H 1.0141 1.2960 0.0157 0.062 Uiso 1 1 calc R . .
C16 C 0.8961(2) 1.1089(2) 0.00681(17) 0.0425(6) Uani 1 1 d . . .
C17 C 0.8534(3) 1.0602(3) -0.09302(18) 0.0561(7) Uani 1 1 d . . .
H17 H 0.8818 1.1159 -0.1313 0.067 Uiso 1 1 calc R . .
C18 C 0.7739(3) 0.9368(3) -0.13267(19) 0.0574(7) Uani 1 1 d . . .
H18 H 0.7469 0.9084 -0.1979 0.069 Uiso 1 1 calc R . .
C19 C 0.7296(2) 0.8480(2) -0.07713(16) 0.0428(6) Uani 1 1 d . . .
C20 C 0.6495(3) 0.7170(3) -0.11513(19) 0.0540(7) Uani 1 1 d . . .
H20 H 0.6213 0.6841 -0.1801 0.065 Uiso 1 1 calc R . .
C21 C 0.6130(3) 0.6380(3) -0.05767(19) 0.0537(7) Uani 1 1 d . . .
H21 H 0.5609 0.5504 -0.0826 0.064 Uiso 1 1 calc R . .
C22 C 0.6541(2) 0.6893(2) 0.03910(18) 0.0478(6) Uani 1 1 d . . .
H22 H 0.6279 0.6341 0.0780 0.057 Uiso 1 1 calc R . .
C23 C 0.7679(2) 0.8919(2) 0.02162(16) 0.0350(5) Uani 1 1 d . . .
C24 C 0.8516(2) 1.0258(2) 0.06425(16) 0.0347(5) Uani 1 1 d . . .
C25 C 0.6601(3) 0.2469(3) 0.09139(19) 0.0548(7) Uani 1 1 d . . .
H25 H 0.6417 0.2085 0.1407 0.066 Uiso 1 1 calc R . .
C26 C 0.7406(3) 0.3756(3) 0.1097(2) 0.0646(8) Uani 1 1 d . . .
H26 H 0.7756 0.4217 0.1724 0.078 Uiso 1 1 calc R . .
C27 C 0.7198(3) 0.3688(3) -0.0444(2) 0.0671(8) Uani 1 1 d . . .
H27 H 0.7395 0.4098 -0.0923 0.080 Uiso 1 1 calc R . .
C28 C 0.6389(3) 0.2396(3) -0.0695(2) 0.0581(7) Uani 1 1 d . . .
H28 H 0.6059 0.1959 -0.1328 0.070 Uiso 1 1 calc R . .
C29 C 0.6064(2) 0.1746(3) -0.00114(18) 0.0485(6) Uani 1 1 d . . .
C30 C 0.5186(3) 0.0368(3) -0.02847(18) 0.0506(6) Uani 1 1 d . . .
H30 H 0.4862 -0.0017 -0.0926 0.061 Uiso 1 1 calc R . .
C31 C 0.5519(2) 0.6945(2) 0.28882(15) 0.0346(5) Uani 1 1 d . . .
C32 C 0.5143(2) 0.5711(2) 0.32056(15) 0.0321(5) Uani 1 1 d . A .
C33 C 0.6037(2) 0.5081(2) 0.32849(15) 0.0341(5) Uani 1 1 d . . .
H33 H 0.6848 0.5385 0.3092 0.041 Uiso 1 1 calc R A .
C34 C 0.5733(2) 0.4012(2) 0.36458(16) 0.0368(5) Uani 1 1 d . A .
C35 C 0.4511(3) 0.3530(2) 0.39029(18) 0.0488(6) Uani 1 1 d . . .
H35 H 0.4301 0.2802 0.4143 0.059 Uiso 1 1 calc R A .
C36 C 0.3604(3) 0.4130(2) 0.3803(2) 0.0543(7) Uani 1 1 d . A .
H36 H 0.2773 0.3797 0.3965 0.065 Uiso 1 1 calc R . .
C37 C 0.3923(2) 0.5221(2) 0.34643(17) 0.0440(6) Uani 1 1 d . . .
H37 H 0.3313 0.5631 0.3409 0.053 Uiso 1 1 calc R A .
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
O6 Mn1 O1 86.12(6) .
O6 Mn1 N2 159.83(7) .
O1 Mn1 N2 84.62(6) .
O6 Mn1 N4 104.47(7) .
O1 Mn1 N4 89.73(6) .
N2 Mn1 N4 93.37(7) .
O6 Mn1 N1 94.27(7) .
O1 Mn1 N1 112.90(7) .
N2 Mn1 N1 73.06(7) .
N4 Mn1 N1 151.67(7) .
O6 Mn1 N3 93.01(7) .
O1 Mn1 N3 161.04(7) .
N2 Mn1 N3 101.48(6) .
N4 Mn1 N3 72.13(7) .
N1 Mn1 N3 86.05(7) .
O5' S1 O4 128.7(5) .
O5' S1 O3' 122.7(7) .
O4 S1 O3' 66.5(5) .
O5' S1 O5 30.7(5) .
O4 S1 O5 115.9(3) .
O3' S1 O5 150.2(4) .
O5' S1 O3 77.3(6) .
O4 S1 O3 115.8(2) .
O3' S1 O3 52.9(5) .
O5 S1 O3 107.6(3) .
O5' S1 O4' 103.8(7) .
O4 S1 O4' 39.6(5) .
O3' S1 O4' 106.0(7) .
O5 S1 O4' 80.1(6) .
O3 S1 O4' 148.8(5) .
O5' S1 C34 114.0(5) .
O4 S1 C34 109.67(16) .
O3' S1 C34 105.4(3) .
O5 S1 C34 101.4(2) .
O3 S1 C34 104.96(14) .
O4' S1 C34 102.9(5) .
C31 O1 Mn1 133.66(14) .
Mn1 O6 H6A 109.5 .
Mn1 O6 H6B 134.3(15) .
H6A O6 H6B 110.6 .
H1WA O1W H1WB 104.5(15) .
C1 N1 C12 118.0(2) .
C1 N1 Mn1 126.68(16) .
C12 N1 Mn1 114.90(14) .
C10 N2 C11 118.2(2) .
C10 N2 Mn1 126.06(16) .
C11 N2 Mn1 115.72(14) .
C13 N3 C24 117.3(2) .
C13 N3 Mn1 128.03(16) .
C24 N3 Mn1 114.65(14) .
C22 N4 C23 117.7(2) .
C22 N4 Mn1 124.90(16) .
C23 N4 Mn1 117.28(14) .
C27 N5 C26 115.4(3) .
N1 C1 C2 123.0(2) .
N1 C1 H1 118.5 .
C2 C1 H1 118.5 .
C3 C2 C1 118.8(2) .
C3 C2 H2 120.6 .
C1 C2 H2 120.6 .
C2 C3 C4 120.5(2) .
C2 C3 H3 119.8 .
C4 C3 H3 119.8 .
C3 C4 C12 117.0(2) .
C3 C4 C5 123.8(2) .
C12 C4 C5 119.2(2) .
C6 C5 C4 121.3(3) .
C6 C5 H5 119.3 .
C4 C5 H5 119.3 .
C5 C6 C7 121.0(3) .
C5 C6 H6 119.5 .
C7 C6 H6 119.5 .
C8 C7 C11 117.2(2) .
C8 C7 C6 123.5(2) .
C11 C7 C6 119.3(2) .
C9 C8 C7 119.7(2) .
C9 C8 H8 120.2 .
C7 C8 H8 120.2 .
C8 C9 C10 119.4(3) .
C8 C9 H9 120.3 .
C10 C9 H9 120.3 .
N2 C10 C9 122.7(3) .
N2 C10 H10 118.6 .
C9 C10 H10 118.6 .
N2 C11 C7 122.7(2) .
N2 C11 C12 117.69(19) .
C7 C11 C12 119.6(2) .
N1 C12 C4 122.7(2) .
N1 C12 C11 117.66(19) .
C4 C12 C11 119.6(2) .
N3 C13 C14 123.3(2) .
N3 C13 H13 118.3 .
C14 C13 H13 118.3 .
C15 C14 C13 119.7(2) .
C15 C14 H14 120.2 .
C13 C14 H14 120.2 .
C14 C15 C16 119.2(2) .
C14 C15 H15 120.4 .
C16 C15 H15 120.4 .
C24 C16 C15 117.5(2) .
C24 C16 C17 119.2(2) .
C15 C16 C17 123.2(2) .
C18 C17 C16 121.5(2) .
C18 C17 H17 119.3 .
C16 C17 H17 119.3 .
C17 C18 C19 121.2(3) .
C17 C18 H18 119.4 .
C19 C18 H18 119.4 .
C20 C19 C23 117.2(2) .
C20 C19 C18 123.5(2) .
C23 C19 C18 119.3(2) .
C21 C20 C19 120.1(2) .
C21 C20 H20 120.0 .
C19 C20 H20 120.0 .
C20 C21 C22 119.1(2) .
C20 C21 H21 120.4 .
C22 C21 H21 120.4 .
N4 C22 C21 123.3(2) .
N4 C22 H22 118.4 .
C21 C22 H22 118.4 .
N4 C23 C19 122.6(2) .
N4 C23 C24 118.1(2) .
C19 C23 C24 119.4(2) .
N3 C24 C16 122.9(2) .
N3 C24 C23 117.68(19) .
C16 C24 C23 119.4(2) .
C26 C25 C29 119.5(3) .
C26 C25 H25 120.2 .
C29 C25 H25 120.2 .
N5 C26 C25 124.5(3) .
N5 C26 H26 117.7 .
C25 C26 H26 117.7 .
N5 C27 C28 124.3(3) .
N5 C27 H27 117.9 .
C28 C27 H27 117.9 .
C27 C28 C29 120.1(3) .
C27 C28 H28 120.0 .
C29 C28 H28 120.0 .
C28 C29 C25 116.2(3) .
C28 C29 C30 119.8(2) .
C25 C29 C30 124.0(3) .
C30 C30 C29 126.3(3) 2_655
C30 C30 H30 116.8 2_655
C29 C30 H30 116.8 .
O2 C31 O1 124.8(2) .
O2 C31 C32 118.67(19) .
O1 C31 C32 116.44(19) .
C37 C32 C33 119.0(2) .
C37 C32 C31 120.17(19) .
C33 C32 C31 120.74(19) .
C34 C33 C32 120.5(2) .
C34 C33 H33 119.8 .
C32 C33 H33 119.8 .
C33 C34 C35 120.1(2) .
C33 C34 S1 120.76(17) .
C35 C34 S1 119.16(18) .
C36 C35 C34 119.8(2) .
C36 C35 H35 120.1 .
C34 C35 H35 120.1 .
C35 C36 C37 120.2(2) .
C35 C36 H36 119.9 .
C37 C36 H36 119.9 .
C36 C37 C32 120.5(2) .
C36 C37 H37 119.8 .
C32 C37 H37 119.8 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O6 2.1184(16) .
Mn1 O1 2.1403(15) .
Mn1 N2 2.2568(18) .
Mn1 N4 2.2575(19) .
Mn1 N1 2.2716(18) .
Mn1 N3 2.3343(18) .
S1 O5' 1.299(11) .
S1 O4 1.366(3) .
S1 O3' 1.415(8) .
S1 O5 1.456(5) .
S1 O3 1.466(3) .
S1 O4' 1.584(13) .
S1 C34 1.771(2) .
O1 C31 1.265(3) .
O2 C31 1.237(3) .
O6 H6A 0.8200 .
O6 H6B 0.851(9) .
O1W H1WA 0.858(10) .
O1W H1WB 0.861(10) .
N1 C1 1.324(3) .
N1 C12 1.354(3) .
N2 C10 1.324(3) .
N2 C11 1.349(3) .
N3 C13 1.326(3) .
N3 C24 1.357(3) .
N4 C22 1.326(3) .
N4 C23 1.350(3) .
N5 C27 1.329(4) .
N5 C26 1.330(4) .
C1 C2 1.386(3) .
C1 H1 0.9300 .
C2 C3 1.356(4) .
C2 H2 0.9300 .
C3 C4 1.393(4) .
C3 H3 0.9300 .
C4 C12 1.396(3) .
C4 C5 1.429(4) .
C5 C6 1.343(4) .
C5 H5 0.9300 .
C6 C7 1.428(4) .
C6 H6 0.9300 .
C7 C8 1.398(4) .
C7 C11 1.400(3) .
C8 C9 1.357(4) .
C8 H8 0.9300 .
C9 C10 1.387(3) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.439(3) .
C13 C14 1.386(3) .
C13 H13 0.9300 .
C14 C15 1.354(4) .
C14 H14 0.9300 .
C15 C16 1.403(3) .
C15 H15 0.9300 .
C16 C24 1.397(3) .
C16 C17 1.427(3) .
C17 C18 1.333(4) .
C17 H17 0.9300 .
C18 C19 1.419(4) .
C18 H18 0.9300 .
C19 C20 1.396(3) .
C19 C23 1.407(3) .
C20 C21 1.350(4) .
C20 H20 0.9300 .
C21 C22 1.388(4) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.438(3) .
C25 C26 1.372(4) .
C25 C29 1.387(4) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C28 1.372(4) .
C27 H27 0.9300 .
C28 C29 1.378(4) .
C28 H28 0.9300 .
C29 C30 1.467(4) .
C30 C30 1.304(5) 2_655
C30 H30 0.9300 .
C31 C32 1.504(3) .
C32 C37 1.381(3) .
C32 C33 1.387(3) .
C33 C34 1.374(3) .
C33 H33 0.9300 .
C34 C35 1.381(3) .
C35 C36 1.377(3) .
C35 H35 0.9300 .
C36 C37 1.377(3) .
C36 H36 0.9300 .
C37 H37 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O6 H6A O2 0.82 1.87 2.647(2) 157.0
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 -8.7(2) .
N2 Mn1 O1 C31 153.3(2) .
N4 Mn1 O1 C31 -113.2(2) .
N1 Mn1 O1 C31 84.3(2) .
N3 Mn1 O1 C31 -96.7(3) .
O6 Mn1 N1 C1 -14.73(19) .
O1 Mn1 N1 C1 -102.32(19) .
N2 Mn1 N1 C1 -178.7(2) .
N4 Mn1 N1 C1 117.1(2) .
N3 Mn1 N1 C1 78.00(19) .
O6 Mn1 N1 C12 172.61(14) .
O1 Mn1 N1 C12 85.02(15) .
N2 Mn1 N1 C12 8.62(14) .
N4 Mn1 N1 C12 -55.6(2) .
N3 Mn1 N1 C12 -94.66(15) .
O6 Mn1 N2 C10 120.6(2) .
O1 Mn1 N2 C10 57.59(18) .
N4 Mn1 N2 C10 -31.82(19) .
N1 Mn1 N2 C10 173.52(19) .
N3 Mn1 N2 C10 -104.26(18) .
O6 Mn1 N2 C11 -60.5(3) .
O1 Mn1 N2 C11 -123.54(15) .
N4 Mn1 N2 C11 147.06(15) .
N1 Mn1 N2 C11 -7.60(14) .
N3 Mn1 N2 C11 74.62(15) .
O6 Mn1 N3 C13 77.6(2) .
O1 Mn1 N3 C13 164.47(19) .
N2 Mn1 N3 C13 -88.3(2) .
N4 Mn1 N3 C13 -178.1(2) .
N1 Mn1 N3 C13 -16.4(2) .
O6 Mn1 N3 C24 -100.95(15) .
O1 Mn1 N3 C24 -14.1(3) .
N2 Mn1 N3 C24 93.16(15) .
N4 Mn1 N3 C24 3.30(14) .
N1 Mn1 N3 C24 164.97(15) .
O6 Mn1 N4 C22 -92.34(19) .
O1 Mn1 N4 C22 -6.41(19) .
N2 Mn1 N4 C22 78.18(19) .
N1 Mn1 N4 C22 137.80(19) .
N3 Mn1 N4 C22 179.2(2) .
O6 Mn1 N4 C23 84.49(16) .
O1 Mn1 N4 C23 170.41(15) .
N2 Mn1 N4 C23 -105.00(15) .
N1 Mn1 N4 C23 -45.4(2) .
N3 Mn1 N4 C23 -4.01(14) .
C12 N1 C1 C2 0.6(3) .
Mn1 N1 C1 C2 -171.89(17) .
N1 C1 C2 C3 -1.0(4) .
C1 C2 C3 C4 0.3(4) .
C2 C3 C4 C12 0.8(4) .
C2 C3 C4 C5 -178.0(2) .
C3 C4 C5 C6 177.4(3) .
C12 C4 C5 C6 -1.4(4) .
C4 C5 C6 C7 0.5(4) .
C5 C6 C7 C8 -176.8(3) .
C5 C6 C7 C11 1.4(4) .
C11 C7 C8 C9 -0.4(4) .
C6 C7 C8 C9 177.8(3) .
C7 C8 C9 C10 1.7(4) .
C11 N2 C10 C9 -1.4(3) .
Mn1 N2 C10 C9 177.46(18) .
C8 C9 C10 N2 -0.8(4) .
C10 N2 C11 C7 2.8(3) .
Mn1 N2 C11 C7 -176.20(16) .
C10 N2 C11 C12 -175.16(19) .
Mn1 N2 C11 C12 5.9(2) .
C8 C7 C11 N2 -1.9(3) .
C6 C7 C11 N2 179.8(2) .
C8 C7 C11 C12 176.0(2) .
C6 C7 C11 C12 -2.3(3) .
C1 N1 C12 C4 0.6(3) .
Mn1 N1 C12 C4 173.92(17) .
C1 N1 C12 C11 177.83(19) .
Mn1 N1 C12 C11 -8.8(2) .
C3 C4 C12 N1 -1.2(3) .
C5 C4 C12 N1 177.6(2) .
C3 C4 C12 C11 -178.4(2) .
C5 C4 C12 C11 0.4(3) .
N2 C11 C12 N1 2.1(3) .
C7 C11 C12 N1 -175.92(19) .
N2 C11 C12 C4 179.41(19) .
C7 C11 C12 C4 1.4(3) .
C24 N3 C13 C14 0.1(4) .
Mn1 N3 C13 C14 -178.42(18) .
N3 C13 C14 C15 -0.1(4) .
C13 C14 C15 C16 0.7(4) .
C14 C15 C16 C24 -1.4(4) .
C14 C15 C16 C17 178.1(2) .
C24 C16 C17 C18 -1.0(4) .
C15 C16 C17 C18 179.5(3) .
C16 C17 C18 C19 -0.8(4) .
C17 C18 C19 C20 -178.1(3) .
C17 C18 C19 C23 1.5(4) .
C23 C19 C20 C21 -0.5(4) .
C18 C19 C20 C21 179.0(3) .
C19 C20 C21 C22 1.1(4) .
C23 N4 C22 C21 -1.0(4) .
Mn1 N4 C22 C21 175.84(18) .
C20 C21 C22 N4 -0.4(4) .
C22 N4 C23 C19 1.6(3) .
Mn1 N4 C23 C19 -175.50(16) .
C22 N4 C23 C24 -178.6(2) .
Mn1 N4 C23 C24 4.3(2) .
C20 C19 C23 N4 -0.8(3) .
C18 C19 C23 N4 179.6(2) .
C20 C19 C23 C24 179.3(2) .
C18 C19 C23 C24 -0.2(3) .
C13 N3 C24 C16 -0.9(3) .
Mn1 N3 C24 C16 177.87(17) .
C13 N3 C24 C23 178.9(2) .
Mn1 N3 C24 C23 -2.4(2) .
C15 C16 C24 N3 1.5(3) .
C17 C16 C24 N3 -178.0(2) .
C15 C16 C24 C23 -178.3(2) .
C17 C16 C24 C23 2.2(3) .
N4 C23 C24 N3 -1.2(3) .
C19 C23 C24 N3 178.63(19) .
N4 C23 C24 C16 178.57(19) .
C19 C23 C24 C16 -1.6(3) .
C27 N5 C26 C25 -0.3(4) .
C29 C25 C26 N5 0.3(4) .
C26 N5 C27 C28 0.0(5) .
N5 C27 C28 C29 0.2(5) .
C27 C28 C29 C25 -0.2(4) .
C27 C28 C29 C30 179.3(2) .
C26 C25 C29 C28 -0.1(4) .
C26 C25 C29 C30 -179.5(2) .
C28 C29 C30 C30 178.9(3) 2_655
C25 C29 C30 C30 -1.7(5) 2_655
Mn1 O1 C31 O2 14.0(4) .
Mn1 O1 C31 C32 -163.20(14) .
O2 C31 C32 C37 8.4(3) .
O1 C31 C32 C37 -174.2(2) .
O2 C31 C32 C33 -168.6(2) .
O1 C31 C32 C33 8.8(3) .
C37 C32 C33 C34 -2.2(3) .
C31 C32 C33 C34 174.8(2) .
C32 C33 C34 C35 2.2(3) .
C32 C33 C34 S1 -177.00(16) .
O5' S1 C34 C33 -88.0(6) .
O4 S1 C34 C33 119.5(3) .
O3' S1 C34 C33 49.4(7) .
O5 S1 C34 C33 -117.5(3) .
O3 S1 C34 C33 -5.5(3) .
O4' S1 C34 C33 160.3(7) .
O5' S1 C34 C35 92.7(7) .
O4 S1 C34 C35 -59.7(3) .
O3' S1 C34 C35 -129.8(7) .
O5 S1 C34 C35 63.3(3) .
O3 S1 C34 C35 175.2(3) .
O4' S1 C34 C35 -19.0(7) .
C33 C34 C35 C36 -0.5(4) .
S1 C34 C35 C36 178.7(2) .
C34 C35 C36 C37 -1.2(4) .
C35 C36 C37 C32 1.2(4) .
C33 C32 C37 C36 0.5(4) .
C31 C32 C37 C36 -176.5(2) .
