#------------------------------------------------------------------------------
#$Date: 2023-03-09 12:34:06 +0200 (Thu, 09 Mar 2023) $
#$Revision: 281775 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/69/8106902.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_8106902
loop_
_publ_author_name
'Wei-Dong, Yin'
'Gui-Lian, Li'
_publ_section_title
;
 Crystal structure of
 catena-[aqua((4-carboxyphenyl)acetato-\kO)(μ2-(4-carboxyphenyl)acetato-κ2
 O:O′)bis(4,4′-ethene-1,2-diyldipyridine-\kN)manganese(II)],
 C42H36N4O9Mn
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              441
_journal_page_last               444
_journal_paper_doi               10.1515/ncrs-2015-0124
_journal_volume                  231
_journal_year                    2016
_chemical_formula_sum            'C42 H36 Mn N4 O9'
_chemical_formula_weight         795.69
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 92.0530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6432(10)
_cell_length_b                   8.8336(10)
_cell_length_c                   42.379(5)
_cell_measurement_reflns_used    2876
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.03
_cell_measurement_theta_min      2.72
_cell_volume                     3607.7(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  '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  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            24535
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_T_max  0.9148
_exptl_absorpt_correction_T_min  0.8462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         6701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0434
_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)+(0.0243P)²+1.3790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                4566
_reflns_number_total             6701
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2015-0124_suppl.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               8106902
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 0.33401(4) -0.03616(4) 0.246577(8) 0.02635(11) Uani 1 1 d . . .
N1 N 0.4140(2) -0.0279(2) 0.19649(5) 0.0336(5) Uani 1 1 d . . .
N2 N 0.6367(3) 0.1819(3) -0.01236(6) 0.0552(7) Uani 1 1 d . . .
N3 N 0.2639(2) -0.0538(2) 0.29749(5) 0.0323(5) Uani 1 1 d . . .
N4 N 0.1272(3) 0.1543(3) 0.51175(6) 0.0510(7) Uani 1 1 d . . .
O1 O 0.60560(17) 0.22794(18) 0.25127(4) 0.0324(4) Uani 1 1 d . . .
O2 O 0.54993(16) -0.00728(18) 0.26439(4) 0.0326(4) Uani 1 1 d . . .
O3 O 0.7272(2) 0.2702(3) 0.43075(5) 0.0645(6) Uani 1 1 d . . .
H3 H 0.6985 0.2811 0.4486 0.097 Uiso 1 1 calc R . .
O4 O 0.5909(3) 0.0676(3) 0.43107(5) 0.0785(8) Uani 1 1 d . . .
O5 O 0.13229(17) -0.0311(2) 0.22543(4) 0.0381(4) Uani 1 1 d . . .
O6 O -0.04608(19) -0.1657(2) 0.24093(5) 0.0535(6) Uani 1 1 d . . .
O7 O 0.1121(2) 0.2931(3) 0.07433(5) 0.0651(6) Uani 1 1 d . . .
H7 H 0.1166 0.3073 0.0553 0.098 Uiso 1 1 calc R . .
O8 O -0.0116(3) 0.0944(3) 0.05846(5) 0.0877(9) Uani 1 1 d . . .
O9W O 0.30290(17) 0.21157(19) 0.24866(4) 0.0433(5) Uani 1 1 d . . .
H1W H 0.2255 0.2556 0.2509 0.065 Uiso 1 1 d R . .
H2W H 0.3588 0.2842 0.2457 0.065 Uiso 1 1 d R . .
C1 C 0.6314(2) 0.1046(3) 0.26508(5) 0.0250(6) Uani 1 1 d . . .
C2 C 0.7667(2) 0.0886(3) 0.28424(5) 0.0300(6) Uani 1 1 d . . .
H2A H 0.8077 -0.0091 0.2798 0.036 Uiso 1 1 calc R . .
H2B H 0.8309 0.1663 0.2778 0.036 Uiso 1 1 calc R . .
C3 C 0.7458(2) 0.1021(3) 0.31920(6) 0.0290(6) Uani 1 1 d . . .
C4 C 0.6632(3) -0.0006(3) 0.33491(6) 0.0395(7) Uani 1 1 d . . .
H4 H 0.6227 -0.0811 0.3239 0.047 Uiso 1 1 calc R . .
C5 C 0.6409(3) 0.0157(3) 0.36662(6) 0.0442(7) Uani 1 1 d . . .
H5 H 0.5845 -0.0534 0.3767 0.053 Uiso 1 1 calc R . .
C6 C 0.7011(3) 0.1335(3) 0.38382(6) 0.0359(6) Uani 1 1 d . . .
C7 C 0.7845(3) 0.2345(3) 0.36842(6) 0.0388(7) Uani 1 1 d . . .
H7A H 0.8262 0.3139 0.3796 0.047 Uiso 1 1 calc R . .
C8 C 0.8068(3) 0.2190(3) 0.33656(6) 0.0350(6) Uani 1 1 d . . .
H8 H 0.8634 0.2881 0.3266 0.042 Uiso 1 1 calc R . .
C9 C 0.6668(3) 0.1525(4) 0.41733(7) 0.0487(8) Uani 1 1 d . . .
C10 C 0.0044(2) -0.0574(3) 0.22683(6) 0.0290(6) Uani 1 1 d . . .
C11 C -0.0917(3) 0.0566(3) 0.21007(6) 0.0401(7) Uani 1 1 d . . .
H11A H -0.1859 0.0181 0.2101 0.048 Uiso 1 1 calc R . .
H11B H -0.0894 0.1505 0.2219 0.048 Uiso 1 1 calc R . .
C12 C -0.0556(3) 0.0901(3) 0.17652(6) 0.0344(6) Uani 1 1 d . . .
C13 C -0.0998(3) -0.0064(3) 0.15229(6) 0.0432(7) Uani 1 1 d . . .
H13 H -0.1505 -0.0923 0.1571 0.052 Uiso 1 1 calc R . .
C14 C -0.0704(3) 0.0222(3) 0.12140(6) 0.0469(7) Uani 1 1 d . . .
H14 H -0.1020 -0.0442 0.1057 0.056 Uiso 1 1 calc R . .
C15 C 0.0055(3) 0.1480(3) 0.11331(6) 0.0387(7) Uani 1 1 d . . .
C16 C 0.0504(3) 0.2452(3) 0.13718(6) 0.0412(7) Uani 1 1 d . . .
H16 H 0.1009 0.3311 0.1322 0.049 Uiso 1 1 calc R . .
C17 C 0.0209(3) 0.2161(3) 0.16831(6) 0.0394(7) Uani 1 1 d . . .
H17 H 0.0531 0.2822 0.1840 0.047 Uiso 1 1 calc R . .
C18 C 0.0341(3) 0.1739(4) 0.07940(7) 0.0511(8) Uani 1 1 d . . .
C19 C 0.3563(3) 0.0736(3) 0.17682(6) 0.0369(7) Uani 1 1 d . . .
H19 H 0.2892 0.1379 0.1845 0.044 Uiso 1 1 calc R . .
C20 C 0.3903(3) 0.0885(3) 0.14584(6) 0.0400(7) Uani 1 1 d . . .
H20 H 0.3476 0.1623 0.1332 0.048 Uiso 1 1 calc R . .
C21 C 0.4886(3) -0.0068(3) 0.13343(6) 0.0367(7) Uani 1 1 d . . .
C22 C 0.5453(3) -0.1151(3) 0.15354(6) 0.0417(7) Uani 1 1 d . . .
H22 H 0.6095 -0.1838 0.1462 0.050 Uiso 1 1 calc R . .
C23 C 0.5069(3) -0.1215(3) 0.18450(6) 0.0385(7) Uani 1 1 d . . .
H23 H 0.5478 -0.1944 0.1976 0.046 Uiso 1 1 calc R . .
C24 C 0.5352(3) 0.0075(3) 0.10100(6) 0.0461(8) Uani 1 1 d . . .
H24 H 0.5975 -0.0649 0.0943 0.055 Uiso 1 1 calc R . .
C25 C 0.4974(3) 0.1126(4) 0.08059(6) 0.0494(8) Uani 1 1 d . . .
H25 H 0.4316 0.1817 0.0871 0.059 Uiso 1 1 calc R . .
C26 C 0.5473(3) 0.1329(3) 0.04887(6) 0.0445(7) Uani 1 1 d . . .
C27 C 0.4879(3) 0.2428(4) 0.02937(7) 0.0569(9) Uani 1 1 d . . .
H27 H 0.4164 0.3030 0.0365 0.068 Uiso 1 1 calc R . .
C28 C 0.5354(4) 0.2624(4) -0.00066(7) 0.0614(9) Uani 1 1 d . . .
H28 H 0.4937 0.3364 -0.0134 0.074 Uiso 1 1 calc R . .
C29 C 0.6936(4) 0.0777(4) 0.00631(8) 0.0643(10) Uani 1 1 d . . .
H29 H 0.7654 0.0199 -0.0015 0.077 Uiso 1 1 calc R . .
C30 C 0.6532(3) 0.0494(4) 0.03667(7) 0.0614(9) Uani 1 1 d . . .
H30 H 0.6972 -0.0254 0.0488 0.074 Uiso 1 1 calc R . .
C31 C 0.1780(3) 0.0483(3) 0.30973(6) 0.0394(7) Uani 1 1 d . . .
H31 H 0.1288 0.1121 0.2959 0.047 Uiso 1 1 calc R . .
C32 C 0.1589(3) 0.0638(3) 0.34132(6) 0.0402(7) Uani 1 1 d . . .
H32 H 0.0984 0.1372 0.3484 0.048 Uiso 1 1 calc R . .
C33 C 0.2291(3) -0.0293(3) 0.36293(6) 0.0359(6) Uani 1 1 d . . .
C34 C 0.3123(3) -0.1399(3) 0.35001(6) 0.0392(7) Uani 1 1 d . . .
H34 H 0.3587 -0.2087 0.3632 0.047 Uiso 1 1 calc R . .
C35 C 0.3267(3) -0.1486(3) 0.31803(6) 0.0363(7) Uani 1 1 d . . .
H35 H 0.3830 -0.2243 0.3102 0.044 Uiso 1 1 calc R . .
C36 C 0.2205(3) -0.0131(3) 0.39718(6) 0.0466(8) Uani 1 1 d . . .
H36 H 0.2787 -0.0748 0.4095 0.056 Uiso 1 1 calc R . .
C37 C 0.1393(3) 0.0794(3) 0.41237(6) 0.0483(8) Uani 1 1 d . . .
H37 H 0.0781 0.1375 0.4000 0.058 Uiso 1 1 calc R . .
C38 C 0.1347(3) 0.1009(3) 0.44651(6) 0.0428(7) Uani 1 1 d . . .
C39 C 0.0639(3) 0.2224(4) 0.45848(7) 0.0533(8) Uani 1 1 d . . .
H39 H 0.0166 0.2891 0.4450 0.064 Uiso 1 1 calc R . .
C40 C 0.0638(3) 0.2443(4) 0.49097(7) 0.0566(9) Uani 1 1 d . . .
H40 H 0.0162 0.3275 0.4985 0.068 Uiso 1 1 calc R . .
C41 C 0.1924(3) 0.0365(4) 0.49995(7) 0.0590(9) Uani 1 1 d . . .
H41 H 0.2367 -0.0297 0.5141 0.071 Uiso 1 1 calc R . .
C42 C 0.1990(3) 0.0053(4) 0.46829(7) 0.0559(9) Uani 1 1 d . . .
H42 H 0.2465 -0.0797 0.4616 0.067 Uiso 1 1 calc R . .
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'
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
_geom_angle_site_symmetry_3
O5 Mn1 O1 106.29(7) . 2_645
O5 Mn1 O2 170.72(7) . .
O1 Mn1 O2 81.24(6) 2_645 .
O5 Mn1 O9W 82.63(7) . .
O1 Mn1 O9W 171.03(7) 2_645 .
O2 Mn1 O9W 89.98(6) . .
O5 Mn1 N1 86.65(7) . .
O1 Mn1 N1 88.32(7) 2_645 .
O2 Mn1 N1 88.19(7) . .
O9W Mn1 N1 93.23(7) . .
O5 Mn1 N3 95.90(7) . .
O1 Mn1 N3 89.02(7) 2_645 .
O2 Mn1 N3 89.55(7) . .
O9W Mn1 N3 89.12(7) . .
N1 Mn1 N3 176.74(8) . .
C19 N1 C23 116.8(2) . .
C19 N1 Mn1 117.09(17) . .
C23 N1 Mn1 126.02(17) . .
C28 N2 C29 116.6(3) . .
C35 N3 C31 116.1(2) . .
C35 N3 Mn1 120.96(16) . .
C31 N3 Mn1 121.73(17) . .
C40 N4 C41 115.9(3) . .
C1 O1 Mn1 140.01(16) . 2_655
C1 O2 Mn1 132.68(15) . .
C9 O3 H3 109.5 . .
C10 O5 Mn1 149.90(17) . .
C18 O7 H7 109.5 . .
Mn1 O9W H1W 125.3 . .
Mn1 O9W H2W 130.8 . .
H1W O9W H2W 103.6 . .
O1 C1 O2 123.7(2) . .
O1 C1 C2 118.8(2) . .
O2 C1 C2 117.5(2) . .
C3 C2 C1 112.05(19) . .
C3 C2 H2A 109.2 . .
C1 C2 H2A 109.2 . .
C3 C2 H2B 109.2 . .
C1 C2 H2B 109.2 . .
H2A C2 H2B 107.9 . .
C8 C3 C4 118.1(2) . .
C8 C3 C2 120.7(2) . .
C4 C3 C2 121.2(2) . .
C5 C4 C3 120.8(2) . .
C5 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
C4 C5 C6 121.0(3) . .
C4 C5 H5 119.5 . .
C6 C5 H5 119.5 . .
C7 C6 C5 118.5(2) . .
C7 C6 C9 122.3(3) . .
C5 C6 C9 119.1(3) . .
C6 C7 C8 120.8(3) . .
C6 C7 H7A 119.6 . .
C8 C7 H7A 119.6 . .
C7 C8 C3 120.9(2) . .
C7 C8 H8 119.5 . .
C3 C8 H8 119.5 . .
O4 C9 O3 123.3(3) . .
O4 C9 C6 123.4(3) . .
O3 C9 C6 113.3(3) . .
O6 C10 O5 124.6(2) . .
O6 C10 C11 119.5(2) . .
O5 C10 C11 115.9(2) . .
C12 C11 C10 114.3(2) . .
C12 C11 H11A 108.7 . .
C10 C11 H11A 108.7 . .
C12 C11 H11B 108.7 . .
C10 C11 H11B 108.7 . .
H11A C11 H11B 107.6 . .
C17 C12 C13 117.3(2) . .
C17 C12 C11 122.6(2) . .
C13 C12 C11 120.1(2) . .
C14 C13 C12 121.6(3) . .
C14 C13 H13 119.2 . .
C12 C13 H13 119.2 . .
C13 C14 C15 121.0(3) . .
C13 C14 H14 119.5 . .
C15 C14 H14 119.5 . .
C14 C15 C16 118.2(3) . .
C14 C15 C18 118.7(3) . .
C16 C15 C18 123.1(3) . .
C17 C16 C15 120.8(3) . .
C17 C16 H16 119.6 . .
C15 C16 H16 119.6 . .
C16 C17 C12 121.2(3) . .
C16 C17 H17 119.4 . .
C12 C17 H17 119.4 . .
O8 C18 O7 122.9(3) . .
O8 C18 C15 123.1(3) . .
O7 C18 C15 114.0(3) . .
N1 C19 C20 123.7(2) . .
N1 C19 H19 118.1 . .
C20 C19 H19 118.1 . .
C19 C20 C21 119.7(3) . .
C19 C20 H20 120.2 . .
C21 C20 H20 120.2 . .
C22 C21 C20 116.6(2) . .
C22 C21 C24 120.7(2) . .
C20 C21 C24 122.7(3) . .
C23 C22 C21 120.2(3) . .
C23 C22 H22 119.9 . .
C21 C22 H22 119.9 . .
N1 C23 C22 123.0(3) . .
N1 C23 H23 118.5 . .
C22 C23 H23 118.5 . .
C25 C24 C21 126.3(3) . .
C25 C24 H24 116.8 . .
C21 C24 H24 116.8 . .
C24 C25 C26 127.1(3) . .
C24 C25 H25 116.4 . .
C26 C25 H25 116.4 . .
C30 C26 C27 116.6(3) . .
C30 C26 C25 123.8(3) . .
C27 C26 C25 119.6(3) . .
C28 C27 C26 119.6(3) . .
C28 C27 H27 120.2 . .
C26 C27 H27 120.2 . .
N2 C28 C27 123.7(3) . .
N2 C28 H28 118.2 . .
C27 C28 H28 118.2 . .
N2 C29 C30 124.0(3) . .
N2 C29 H29 118.0 . .
C30 C29 H29 118.0 . .
C26 C30 C29 119.5(3) . .
C26 C30 H30 120.3 . .
C29 C30 H30 120.3 . .
N3 C31 C32 123.6(2) . .
N3 C31 H31 118.2 . .
C32 C31 H31 118.2 . .
C31 C32 C33 120.5(2) . .
C31 C32 H32 119.7 . .
C33 C32 H32 119.7 . .
C32 C33 C34 115.5(2) . .
C32 C33 C36 123.5(2) . .
C34 C33 C36 120.9(2) . .
C35 C34 C33 120.7(3) . .
C35 C34 H34 119.7 . .
C33 C34 H34 119.7 . .
N3 C35 C34 123.3(2) . .
N3 C35 H35 118.3 . .
C34 C35 H35 118.3 . .
C37 C36 C33 127.0(3) . .
C37 C36 H36 116.5 . .
C33 C36 H36 116.5 . .
C36 C37 C38 127.2(3) . .
C36 C37 H37 116.4 . .
C38 C37 H37 116.4 . .
C39 C38 C42 116.5(3) . .
C39 C38 C37 119.9(3) . .
C42 C38 C37 123.6(3) . .
C38 C39 C40 119.4(3) . .
C38 C39 H39 120.3 . .
C40 C39 H39 120.3 . .
N4 C40 C39 124.0(3) . .
N4 C40 H40 118.0 . .
C39 C40 H40 118.0 . .
N4 C41 C42 124.5(3) . .
N4 C41 H41 117.8 . .
C42 C41 H41 117.8 . .
C41 C42 C38 119.7(3) . .
C41 C42 H42 120.2 . .
C38 C42 H42 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O5 2.1128(17) .
Mn1 O1 2.1647(17) 2_645
Mn1 O2 2.2040(16) .
Mn1 O9W 2.2111(17) .
Mn1 N1 2.286(2) .
Mn1 N3 2.289(2) .
N1 C19 1.332(3) .
N1 C23 1.333(3) .
N2 C28 1.319(4) .
N2 C29 1.320(4) .
N3 C35 1.337(3) .
N3 C31 1.342(3) .
N4 C40 1.320(4) .
N4 C41 1.322(4) .
O1 C1 1.257(3) .
O1 Mn1 2.1647(17) 2_655
O2 C1 1.262(3) .
O3 C9 1.312(4) .
O3 H3 0.8200 .
O4 C9 1.212(3) .
O5 C10 1.259(3) .
O6 C10 1.237(3) .
O7 C18 1.317(3) .
O7 H7 0.8200 .
O8 C18 1.203(3) .
O9W H1W 0.8500 .
O9W H2W 0.8500 .
C1 C2 1.519(3) .
C2 C3 1.507(3) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C8 1.387(3) .
C3 C4 1.392(3) .
C4 C5 1.376(3) .
C4 H4 0.9300 .
C5 C6 1.387(4) .
C5 H5 0.9300 .
C6 C7 1.380(3) .
C6 C9 1.479(4) .
C7 C8 1.381(3) .
C7 H7A 0.9300 .
C8 H8 0.9300 .
C10 C11 1.526(3) .
C11 C12 1.505(3) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C17 1.386(4) .
C12 C13 1.390(4) .
C13 C14 1.372(4) .
C13 H13 0.9300 .
C14 C15 1.381(4) .
C14 H14 0.9300 .
C15 C16 1.384(4) .
C15 C18 1.490(4) .
C16 C17 1.384(3) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C19 C20 1.371(3) .
C19 H19 0.9300 .
C20 C21 1.386(4) .
C20 H20 0.9300 .
C21 C22 1.381(4) .
C21 C24 1.467(4) .
C22 C23 1.377(3) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 C25 1.311(4) .
C24 H24 0.9300 .
C25 C26 1.455(4) .
C25 H25 0.9300 .
C26 C30 1.375(4) .
C26 C27 1.385(4) .
C27 C28 1.379(4) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 C30 1.381(4) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C32 1.365(3) .
C31 H31 0.9300 .
C32 C33 1.388(4) .
C32 H32 0.9300 .
C33 C34 1.389(3) .
C33 C36 1.464(3) .
C34 C35 1.369(3) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 C37 1.315(4) .
C36 H36 0.9300 .
C37 C38 1.461(4) .
C37 H37 0.9300 .
C38 C39 1.379(4) .
C38 C42 1.381(4) .
C39 C40 1.390(4) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C41 C42 1.373(4) .
C41 H41 0.9300 .
C42 H42 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
_geom_hbond_site_symmetry_A
O9W H2W O1 0.85 2.43 2.921(2) 117.0 .
O9W H2W O2 0.85 2.09 2.923(2) 165.5 2_655
O9W H1W O6 0.85 1.91 2.753(2) 173.1 2
O7 H7 N4 0.82 1.88 2.702(3) 178.4 4_565
O3 H3 N2 0.82 1.81 2.628(3) 176.3 4_566
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O5 Mn1 N1 C19 46.62(19) . . . .
O1 Mn1 N1 C19 153.04(19) 2_645 . . .
O2 Mn1 N1 C19 -125.67(19) . . . .
O9W Mn1 N1 C19 -35.80(19) . . . .
N3 Mn1 N1 C19 -171.9(13) . . . .
O5 Mn1 N1 C23 -128.9(2) . . . .
O1 Mn1 N1 C23 -22.5(2) 2_645 . . .
O2 Mn1 N1 C23 58.8(2) . . . .
O9W Mn1 N1 C23 148.7(2) . . . .
N3 Mn1 N1 C23 12.6(14) . . . .
O5 Mn1 N3 C35 137.1(2) . . . .
O1 Mn1 N3 C35 30.8(2) 2_645 . . .
O2 Mn1 N3 C35 -50.4(2) . . . .
O9W Mn1 N3 C35 -140.4(2) . . . .
N1 Mn1 N3 C35 -4.3(14) . . . .
O5 Mn1 N3 C31 -55.7(2) . . . .
O1 Mn1 N3 C31 -162.0(2) 2_645 . . .
O2 Mn1 N3 C31 116.8(2) . . . .
O9W Mn1 N3 C31 26.8(2) . . . .
N1 Mn1 N3 C31 162.9(13) . . . .
O5 Mn1 O2 C1 17.0(5) . . . .
O1 Mn1 O2 C1 161.8(2) 2_645 . . .
O9W Mn1 O2 C1 -20.0(2) . . . .
N1 Mn1 O2 C1 73.2(2) . . . .
N3 Mn1 O2 C1 -109.2(2) . . . .
O1 Mn1 O5 C10 70.6(3) 2_645 . . .
O2 Mn1 O5 C10 -145.8(4) . . . .
O9W Mn1 O5 C10 -108.4(3) . . . .
N1 Mn1 O5 C10 157.9(3) . . . .
N3 Mn1 O5 C10 -20.1(3) . . . .
Mn1 O1 C1 O2 158.02(17) 2_655 . . .
Mn1 O1 C1 C2 -20.9(4) 2_655 . . .
Mn1 O2 C1 O1 -8.7(3) . . . .
Mn1 O2 C1 C2 170.21(14) . . . .
O1 C1 C2 C3 102.6(2) . . . .
O2 C1 C2 C3 -76.4(3) . . . .
C1 C2 C3 C8 -117.0(3) . . . .
C1 C2 C3 C4 61.9(3) . . . .
C8 C3 C4 C5 1.2(4) . . . .
C2 C3 C4 C5 -177.8(2) . . . .
C3 C4 C5 C6 -0.7(4) . . . .
C4 C5 C6 C7 -0.1(4) . . . .
C4 C5 C6 C9 176.0(3) . . . .
C5 C6 C7 C8 0.4(4) . . . .
C9 C6 C7 C8 -175.5(3) . . . .
C6 C7 C8 C3 0.2(4) . . . .
C4 C3 C8 C7 -0.9(4) . . . .
C2 C3 C8 C7 178.0(2) . . . .
C7 C6 C9 O4 178.0(3) . . . .
C5 C6 C9 O4 2.1(5) . . . .
C7 C6 C9 O3 -2.3(4) . . . .
C5 C6 C9 O3 -178.2(3) . . . .
Mn1 O5 C10 O6 -34.3(5) . . . .
Mn1 O5 C10 C11 144.7(3) . . . .
O6 C10 C11 C12 -130.4(3) . . . .
O5 C10 C11 C12 50.6(3) . . . .
C10 C11 C12 C17 -97.8(3) . . . .
C10 C11 C12 C13 82.5(3) . . . .
C17 C12 C13 C14 -0.7(4) . . . .
C11 C12 C13 C14 179.0(2) . . . .
C12 C13 C14 C15 0.5(4) . . . .
C13 C14 C15 C16 -0.4(4) . . . .
C13 C14 C15 C18 -179.8(3) . . . .
C14 C15 C16 C17 0.6(4) . . . .
C18 C15 C16 C17 179.9(3) . . . .
C15 C16 C17 C12 -0.8(4) . . . .
C13 C12 C17 C16 0.8(4) . . . .
C11 C12 C17 C16 -178.8(2) . . . .
C14 C15 C18 O8 3.8(5) . . . .
C16 C15 C18 O8 -175.5(3) . . . .
C14 C15 C18 O7 -177.3(3) . . . .
C16 C15 C18 O7 3.4(4) . . . .
C23 N1 C19 C20 -1.9(4) . . . .
Mn1 N1 C19 C20 -177.9(2) . . . .
N1 C19 C20 C21 0.8(4) . . . .
C19 C20 C21 C22 1.1(4) . . . .
C19 C20 C21 C24 -176.8(3) . . . .
C20 C21 C22 C23 -2.0(4) . . . .
C24 C21 C22 C23 176.0(3) . . . .
C19 N1 C23 C22 0.9(4) . . . .
Mn1 N1 C23 C22 176.50(19) . . . .
C21 C22 C23 N1 1.0(4) . . . .
C22 C21 C24 C25 -174.3(3) . . . .
C20 C21 C24 C25 3.6(5) . . . .
C21 C24 C25 C26 176.9(3) . . . .
C24 C25 C26 C30 -6.1(5) . . . .
C24 C25 C26 C27 174.7(3) . . . .
C30 C26 C27 C28 0.5(5) . . . .
C25 C26 C27 C28 179.8(3) . . . .
C29 N2 C28 C27 0.0(5) . . . .
C26 C27 C28 N2 -0.3(5) . . . .
C28 N2 C29 C30 0.1(5) . . . .
C27 C26 C30 C29 -0.4(5) . . . .
C25 C26 C30 C29 -179.7(3) . . . .
N2 C29 C30 C26 0.1(6) . . . .
C35 N3 C31 C32 3.6(4) . . . .
Mn1 N3 C31 C32 -164.2(2) . . . .
N3 C31 C32 C33 -0.5(4) . . . .
C31 C32 C33 C34 -2.8(4) . . . .
C31 C32 C33 C36 176.0(3) . . . .
C32 C33 C34 C35 2.9(4) . . . .
C36 C33 C34 C35 -175.9(3) . . . .
C31 N3 C35 C34 -3.5(4) . . . .
Mn1 N3 C35 C34 164.4(2) . . . .
C33 C34 C35 N3 0.2(4) . . . .
C32 C33 C36 C37 6.1(5) . . . .
C34 C33 C36 C37 -175.1(3) . . . .
C33 C36 C37 C38 -177.0(3) . . . .
C36 C37 C38 C39 167.2(3) . . . .
C36 C37 C38 C42 -12.4(5) . . . .
C42 C38 C39 C40 1.7(4) . . . .
C37 C38 C39 C40 -178.0(3) . . . .
C41 N4 C40 C39 -0.7(5) . . . .
C38 C39 C40 N4 -0.6(5) . . . .
C40 N4 C41 C42 1.0(5) . . . .
N4 C41 C42 C38 0.1(5) . . . .
C39 C38 C42 C41 -1.4(5) . . . .
C37 C38 C42 C41 178.2(3) . . . .
